From a508a19a7225fb685343eed5247ddf37990fcbc3 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Wed, 30 Sep 2015 20:43:36 +0000 Subject: [PATCH] ...EJB --- QA/tests/pspw/pspw.out | 6963 ++++++++++++++++++++-------------------- 1 file changed, 3524 insertions(+), 3439 deletions(-) diff --git a/QA/tests/pspw/pspw.out b/QA/tests/pspw/pspw.out index 3def46ebbb..f738518409 100644 --- a/QA/tests/pspw/pspw.out +++ b/QA/tests/pspw/pspw.out @@ -1,4 +1,4 @@ - argument 1 = pspw.nw + argument 1 = ../pspw.nw @@ -25,6 +25,7 @@ end ######### Grid expansion and cell change testing ########### ############################################################ set nwpw:minimizer 2 +set nwpw:cutoff_boot_psi .false. nwpw simulation_cell @@ -228,7 +229,7 @@ task pspw energy - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ @@ -236,7 +237,7 @@ task pspw energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -261,29 +262,31 @@ task pspw energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 15:07:34 2010 + hostname = WE27972 + program = nwchem + date = Wed Sep 30 13:42:02 2015 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = pspw.nw - prefix = ch3cl.pspw. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.db - status = startup - nproc = 4 - time left = -1s + compiled = Wed_Sep_30_12:07:06_2015 + source = /Users/bylaska/nwchem-releases/nwchem + nwchem branch = Development + nwchem revision = 27276 + ga revision = 10576 + input = ../pspw.nw + prefix = ch3cl.pspw. + data base = ./ch3cl.pspw.db + status = startup + nproc = 1 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -291,8 +294,8 @@ task pspw energy Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -322,11 +325,11 @@ task pspw energy No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 1.14126965 - 2 Cl 17.0000 0.00000000 0.00000000 -0.66454035 - 3 H 1.0000 -0.58835670 0.85075363 1.48318932 - 4 H 1.0000 -0.44259590 -0.93490866 1.48318932 - 5 H 1.0000 1.03095260 0.08415503 1.48318932 + 1 C 6.0000 -0.00000000 0.00000000 -1.14126965 + 2 Cl 17.0000 -0.00000000 0.00000000 0.66454035 + 3 H 1.0000 -0.58835670 -0.85075363 -1.48318932 + 4 H 1.0000 -0.44259590 0.93490866 -1.48318932 + 5 H 1.0000 1.03095260 -0.08415503 -1.48318932 Atomic Mass ----------- @@ -342,7 +345,7 @@ task pspw energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + -0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- @@ -381,11 +384,11 @@ task pspw energy ------------------- 5 geometry - C 0.00000000 0.00000000 1.14126965 - Cl 0.00000000 0.00000000 -0.66454035 - H -0.58835670 0.85075363 1.48318932 - H -0.44259590 -0.93490866 1.48318932 - H 1.03095260 0.08415503 1.48318932 + C -0.00000000 0.00000000 -1.14126965 + Cl -0.00000000 0.00000000 0.66454035 + H -0.58835670 -0.85075363 -1.48318932 + H -0.44259590 0.93490866 -1.48318932 + H 1.03095260 -0.08415503 -1.48318932 ============================================================================== internuclear distances @@ -423,7 +426,7 @@ task pspw energy * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -434,45 +437,47 @@ task pspw energy * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:34 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:02 2015 <<< ================ input data ======================== - library name resolved from: .nwchemrc - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for C - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp - library name resolved from: .nwchemrc - NWCHEM_NWPW_LIBRARY set to: + Generated formatted_filename: ./C.vpp + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for Cl - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp - library name resolved from: .nwchemrc - NWCHEM_NWPW_LIBRARY set to: + Generated formatted_filename: ./Cl.vpp + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp - library name resolved from: .nwchemrc - NWCHEM_NWPW_LIBRARY set to: + Generated formatted_filename: ./H.vpp + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: - Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.aorb - library name resolved from: .nwchemrc - NWCHEM_NWPW_LIBRARY set to: + Generated formatted atomic orbitals, filename: ./C.aorb + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: - Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.aorb - library name resolved from: .nwchemrc - NWCHEM_NWPW_LIBRARY set to: + Generated formatted atomic orbitals, filename: ./Cl.aorb + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: - Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.aorb + Generated formatted atomic orbitals, filename: ./H.aorb lcao guess, initial psi:ch3cl.pspw.movecs - spin, nalpha, nbeta: 1 7 0 - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -480,7 +485,7 @@ task pspw energy exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -488,7 +493,7 @@ task pspw energy number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -497,7 +502,7 @@ task pspw energy semicore corrections included : 1.300 (radius) 0.080 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -509,10 +514,10 @@ task pspw energy total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -526,15 +531,15 @@ task pspw energy alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 0.790 fft= 8x 8x 8( 126 waves 31 per task) - wavefnc cutoff= 0.790 fft= 8x 8x 8( 126 waves 31 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 0.790 fft= 8x 8x 8( 126 waves 126 per task) + wavefnc cutoff= 0.790 fft= 8x 8x 8( 126 waves 126 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -544,116 +549,111 @@ task pspw energy ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:35 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:04 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed - 10 -0.1507145010E+02 -0.27040E-03 0.24662E-02 - 20 -0.1507169621E+02 -0.43170E-06 0.23586E-04 - 30 -0.1507169845E+02 -0.97202E-09 0.55254E-06 - 40 -0.1507169845E+02 -0.41733E-09 0.39811E-11 + 10 -0.1507142497E+02 -0.26768E-03 0.24543E-02 + 20 -0.1507169653E+02 -0.41948E-06 0.28247E-04 + 30 -0.1507169877E+02 -0.11034E-08 0.55771E-06 + 40 -0.1507169877E+02 -0.41494E-09 0.28893E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:36 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:04 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.1507169845E+02 ( -0.30143E+01/ion) - total orbital energy: -0.1013779816E+02 ( -0.14483E+01/electron) - hartree energy : 0.1192283343E+02 ( 0.17033E+01/electron) - exc-corr energy : -0.3667919890E+01 ( -0.52399E+00/electron) + total energy : -0.1507169877E+02 ( -0.30143E+01/ion) + total orbital energy: -0.1013779891E+02 ( -0.14483E+01/electron) + hartree energy : 0.1192283294E+02 ( 0.17033E+01/electron) + exc-corr energy : -0.3667919709E+01 ( -0.52399E+00/electron) ion-ion energy : 0.5903932939E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.4768066279E+01 ( 0.68115E+00/electron) - V_local (planewave) : -0.3533475276E+02 ( -0.50478E+01/electron) - V_nl (planewave) : 0.1336141548E+01 ( 0.19088E+00/electron) - V_Coul (planewave) : 0.2384566685E+02 ( 0.34065E+01/electron) - V_xc. (planewave) : -0.4752920087E+01 ( -0.67899E+00/electron) - Virial Coefficient : -0.3126186502E+01 + kinetic (planewave) : 0.4768067052E+01 ( 0.68115E+00/electron) + V_local (planewave) : -0.3533475348E+02 ( -0.50478E+01/electron) + V_nl (planewave) : 0.1336141487E+01 ( 0.19088E+00/electron) + V_Coul (planewave) : 0.2384566588E+02 ( 0.34065E+01/electron) + V_xc. (planewave) : -0.4752919850E+01 ( -0.67899E+00/electron) + Virial Coefficient : -0.3126186315E+01 orbital energies: -0.3032950E+00 ( -8.253eV) - -0.3067240E+00 ( -8.346eV) - -0.6249167E+00 ( -17.005eV) - -0.6551421E+00 ( -17.827eV) - -0.6605738E+00 ( -17.975eV) - -0.9094438E+00 ( -24.747eV) + -0.3067241E+00 ( -8.346eV) + -0.6249169E+00 ( -17.005eV) + -0.6551419E+00 ( -17.827eV) + -0.6605739E+00 ( -17.975eV) + -0.9094440E+00 ( -24.747eV) -0.1608804E+01 ( -43.778eV) - Total PSPW energy : -0.1507169845E+02 + Total PSPW energy : -0.1507169877E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0063, 0.0022, 0.4981 ) -spin down ( -0.0063, 0.0022, 0.4981 ) - total ( -0.0063, 0.0022, 0.4981 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0063, -0.0022, -0.4981 ) +spin down ( -0.0063, -0.0022, -0.4981 ) + total ( -0.0063, -0.0022, -0.4981 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2942, -0.0805, -9.5744 ) au +mu = ( 0.2942, 0.0805, 9.5744 ) au |mu| = 9.5793 au, 24.3467 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0886, -0.0304, 1.2718 ) au +mu = ( 0.0886, 0.0304, -1.2718 ) au |mu| = 1.2752 au, 3.2411 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.189337E+01 - main loop : 0.123054E+00 - epilogue : 0.302505E-02 - total : 0.201945E+01 - cputime/step: 0.143086E-02 ( 86 evalulations, 31 linesearches) + prologue : 0.151011E+01 + main loop : 0.962269E-01 + epilogue : 0.274014E-02 + total : 0.160908E+01 + cputime/step: 0.113208E-02 ( 85 evalulations, 31 linesearches) -Time spent doing total step - FFTs : 0.296325E-01 0.344564E-03 - dot products : 0.872824E-02 0.101491E-03 - geodesic : 0.313339E-01 0.364347E-03 - ffm_dgemm : 0.127991E-02 0.148826E-04 - fmf_dgemm : 0.346685E-02 0.403122E-04 - m_diagonalize : 0.110409E-02 0.128383E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.543380E-02 0.631837E-04 - local pseudopotentials : 0.877380E-04 0.102021E-05 - non-local pseudopotentials : 0.131109E-01 0.152452E-03 - hartree potentials : 0.249916E-02 0.290599E-04 - ion-ion interaction : 0.570059E-03 0.662859E-05 - structure factors : 0.885070E-02 0.102915E-03 - phase factors : 0.195493E-04 0.227318E-06 - masking and packing : 0.699431E-01 0.813292E-03 - queue fft : 0.193202E-01 0.224653E-03 - queue fft (serial) : 0.610149E-02 0.709475E-04 - queue fft (message passing): 0.108389E-01 0.126034E-03 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 +Time spent doing total step percent + total time : 0.161002E+01 0.189414E-01 100.0 % + i/o time : 0.674094E+00 0.793051E-02 41.9 % + FFTs : 0.336487E-01 0.395868E-03 2.1 % + dot products : 0.310196E-02 0.364936E-04 0.2 % + geodesic : 0.215315E-01 0.253312E-03 1.3 % + ffm_dgemm : 0.799267E-03 0.940314E-05 0.0 % + fmf_dgemm : 0.508187E-02 0.597867E-04 0.3 % + m_diagonalize : 0.907155E-03 0.106724E-04 0.1 % + exchange correlation : 0.851655E-02 0.100195E-03 0.5 % + local pseudopotentials : 0.636578E-04 0.748915E-06 0.0 % + non-local pseudopotentials : 0.595260E-02 0.700305E-04 0.4 % + hartree potentials : 0.151227E-02 0.177914E-04 0.1 % + ion-ion interaction : 0.611782E-03 0.719744E-05 0.0 % + structure factors : 0.944480E-02 0.111115E-03 0.6 % + phase factors : 0.810523E-05 0.953557E-07 0.0 % + masking and packing : 0.462644E-01 0.544287E-03 2.9 % + queue fft : 0.185548E-01 0.218292E-03 1.2 % + queue fft (serial) : 0.126685E-01 0.149041E-03 0.8 % + queue fft (message passing): 0.436114E-02 0.513075E-04 0.3 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:36 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:04 2015 <<< - Task times cpu: 2.0s wall: 2.0s + Task times cpu: 1.6s wall: 1.6s NWChem Input Module @@ -664,7 +664,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -675,22 +675,26 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:36 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:04 2015 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + Generated formatted_filename: ./C.vpp pseudopotential is not correctly formatted:Cl.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + Generated formatted_filename: ./Cl.vpp pseudopotential is not correctly formatted:H.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Generated formatted_filename: ./H.vpp Error reading psi - bad grid + nfft : 8 8 8 + ngrid: 16 16 16 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid + nfft : 8 8 8 + ngrid: 16 16 16 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. @@ -709,20 +713,22 @@ Time spent doing total step old_filename: ch3cl.pspw.movecs new_filename: ch3cl.pspw.movecs converting : 8x 8x 8 --> 16x 16x 16 - 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: 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 - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -730,7 +736,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -738,7 +744,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -747,7 +753,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.244 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -759,10 +765,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -776,15 +782,15 @@ Time spent doing total step alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 8192.0 - density cutoff= 3.701 fft= 16x 16x 16( 1091 waves 272 per task) - wavefnc cutoff= 3.701 fft= 16x 16x 16( 1091 waves 272 per task) - ewald summation: cut radius= 7.20 and 1 - madelung= 1.79174723 + density cutoff= 3.701 fft= 16x 16x 16( 1091 waves 1091 per task) + wavefnc cutoff= 3.701 fft= 16x 16x 16( 1091 waves 1091 per task) + Ewald summation: cut radius= 7.20 and 1 + Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=12.50548227) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -794,115 +800,110 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:36 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:04 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2280980627E+02 -0.71940E-02 0.10409E+01 + 10 -0.2276850286E+02 -0.24729E-02 0.10100E+01 - 10 steepest descent iterations performed - 20 -0.2281402104E+02 -0.15931E-06 0.19823E-04 - 30 -0.2281402108E+02 -0.46572E-07 0.26583E-09 + 20 -0.2276985155E+02 -0.80367E-07 0.42034E-05 + 30 -0.2276985157E+02 -0.18903E-07 0.13916E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:36 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:04 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2281402108E+02 ( -0.45628E+01/ion) - total orbital energy: -0.6899653932E+01 ( -0.98566E+00/electron) - hartree energy : 0.2323820340E+02 ( 0.33197E+01/electron) - exc-corr energy : -0.5615214707E+01 ( -0.80217E+00/electron) + total energy : -0.2276985157E+02 ( -0.45540E+01/ion) + total orbital energy: -0.6908265404E+01 ( -0.98690E+00/electron) + hartree energy : 0.2318147497E+02 ( 0.33116E+01/electron) + exc-corr energy : -0.5602616759E+01 ( -0.80037E+00/electron) ion-ion energy : 0.5753475498E+01 ( 0.11507E+01/ion) - kinetic (planewave) : 0.1047019761E+02 ( 0.14957E+01/electron) - V_local (planewave) : -0.5996780574E+02 ( -0.85668E+01/electron) - V_nl (planewave) : 0.3307122851E+01 ( 0.47245E+00/electron) - V_Coul (planewave) : 0.4647640681E+02 ( 0.66395E+01/electron) - V_xc. (planewave) : -0.7185575460E+01 ( -0.10265E+01/electron) - Virial Coefficient : -0.1658980297E+01 + kinetic (planewave) : 0.1040483082E+02 ( 0.14864E+01/electron) + V_local (planewave) : -0.5984960654E+02 ( -0.85499E+01/electron) + V_nl (planewave) : 0.3342590441E+01 ( 0.47751E+00/electron) + V_Coul (planewave) : 0.4636294995E+02 ( 0.66233E+01/electron) + V_xc. (planewave) : -0.7169030065E+01 ( -0.10241E+01/electron) + Virial Coefficient : -0.1663947884E+01 orbital energies: - -0.3538839E+00 ( -9.630eV) - -0.3582571E+00 ( -9.749eV) - -0.4262085E+00 ( -11.598eV) - -0.4428496E+00 ( -12.051eV) - -0.4821783E+00 ( -13.121eV) - -0.5992477E+00 ( -16.306eV) - -0.7872018E+00 ( -21.421eV) + -0.3507760E+00 ( -9.545eV) + -0.3606135E+00 ( -9.813eV) + -0.4256192E+00 ( -11.582eV) + -0.4440425E+00 ( -12.083eV) + -0.4834172E+00 ( -13.155eV) + -0.5977174E+00 ( -16.265eV) + -0.7919468E+00 ( -21.550eV) - Total PSPW energy : -0.2281402108E+02 + Total PSPW energy : -0.2276985157E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0037, -0.0008, 0.4891 ) -spin down ( -0.0037, -0.0008, 0.4891 ) - total ( -0.0037, -0.0008, 0.4891 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( -0.0330, -0.0346, 0.0777 ) +spin up ( 0.0060, 0.0073, -0.4944 ) +spin down ( 0.0060, 0.0073, -0.4944 ) + total ( 0.0060, 0.0073, -0.4944 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0380, 0.0366, -0.0738 ) == Crystal Dipole == -mu = ( -0.4100, -0.4733, -5.7594 ) au -|mu| = 5.7933 au, 14.7244 Debye +mu = ( 0.4489, 0.4103, 5.8881 ) au +|mu| = 5.9194 au, 15.0448 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0522, 0.0112, 1.3970 ) au -|mu| = 1.3980 au, 3.5531 Debye +mu = ( -0.0835, -0.1016, -1.3230 ) au +|mu| = 1.3296 au, 3.3792 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.319617E+00 - main loop : 0.196814E+00 - epilogue : 0.439191E-02 - total : 0.520823E+00 - cputime/step: 0.339335E-02 ( 58 evalulations, 21 linesearches) + prologue : 0.210922E+00 + main loop : 0.230451E+00 + epilogue : 0.318599E-02 + total : 0.444559E+00 + cputime/step: 0.397329E-02 ( 58 evalulations, 21 linesearches) -Time spent doing total step - FFTs : 0.108828E-01 0.187635E-03 - dot products : 0.110331E-01 0.190226E-03 - geodesic : 0.458898E-01 0.791204E-03 - ffm_dgemm : 0.417238E-02 0.719376E-04 - fmf_dgemm : 0.286742E-01 0.494383E-03 - m_diagonalize : 0.849230E-03 0.146419E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.217662E-01 0.375279E-03 - local pseudopotentials : 0.629425E-04 0.108522E-05 - non-local pseudopotentials : 0.233786E-01 0.403079E-03 - hartree potentials : 0.165010E-02 0.284500E-04 - ion-ion interaction : 0.378847E-03 0.653185E-05 - structure factors : 0.951525E-03 0.164056E-04 - phase factors : 0.786681E-05 0.135635E-06 - masking and packing : 0.120486E-01 0.207734E-03 - queue fft : 0.427845E-01 0.737663E-03 - queue fft (serial) : 0.220772E-01 0.380641E-03 - queue fft (message passing): 0.185630E-01 0.320052E-03 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 +Time spent doing total step percent + total time : 0.445092E+00 0.767400E-02 100.0 % + i/o time : 0.134477E+00 0.231857E-02 30.2 % + FFTs : 0.165023E-01 0.284523E-03 3.7 % + dot products : 0.101906E-01 0.175701E-03 2.3 % + geodesic : 0.379030E-01 0.653500E-03 8.5 % + ffm_dgemm : 0.303417E-02 0.523133E-04 0.7 % + fmf_dgemm : 0.269464E-01 0.464593E-03 6.1 % + m_diagonalize : 0.956517E-03 0.164917E-04 0.2 % + exchange correlation : 0.356514E-01 0.614680E-03 8.0 % + local pseudopotentials : 0.998974E-04 0.172237E-05 0.0 % + non-local pseudopotentials : 0.240545E-01 0.414733E-03 5.4 % + hartree potentials : 0.132604E-02 0.228628E-04 0.3 % + ion-ion interaction : 0.517845E-03 0.892836E-05 0.1 % + structure factors : 0.253227E-02 0.436597E-04 0.6 % + phase factors : 0.572105E-05 0.986387E-07 0.0 % + masking and packing : 0.119313E-01 0.205712E-03 2.7 % + queue fft : 0.697366E-01 0.120235E-02 15.7 % + queue fft (serial) : 0.463771E-01 0.799605E-03 10.4 % + queue fft (message passing): 0.206499E-01 0.356032E-03 4.6 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:36 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:04 2015 <<< - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -913,7 +914,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -924,17 +925,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:36 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:04 2015 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + Generated formatted_filename: ./C.vpp pseudopotential is not correctly formatted:Cl.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + Generated formatted_filename: ./Cl.vpp pseudopotential is not correctly formatted:H.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Generated formatted_filename: ./H.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. @@ -945,13 +946,15 @@ Time spent doing total step - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs - Warning - Gram-Schmidt being performed on psi: 7.00000000000000 6.78371356090040 7.00000000000000 0.216286439099604 + input psi filename:./ch3cl.pspw.movecs + Warning - Gram-Schmidt being performed on psi: 7.0000000000000000 6.7893059482213864 6.9999999999999964 0.21069405177861356 - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -959,7 +962,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -967,7 +970,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -976,7 +979,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.261 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -988,32 +991,32 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 18.000 0.000 0.000 > a2=< 0.000 18.200 0.000 > a3=< 0.000 0.000 18.200 > - reciprocal: b1=< 0.349 0.000 0.000 > - b2=< 0.000 0.345 0.000 > + reciprocal: b1=< 0.349 0.000 -0.000 > + b2=< -0.000 0.345 -0.000 > b3=< 0.000 0.000 0.345 > lattice: a= 18.000 b= 18.200 c= 18.200 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 5962.3 - density cutoff= 3.814 fft= 16x 16x 16( 1052 waves 263 per task) - wavefnc cutoff= 3.814 fft= 16x 16x 16( 1052 waves 263 per task) - ewald summation: cut radius= 5.73 and 1 - madelung= 1.76004621 + density cutoff= 3.814 fft= 16x 16x 16( 1052 waves 1052 per task) + wavefnc cutoff= 3.814 fft= 16x 16x 16( 1052 waves 1052 per task) + Ewald summation: cut radius= 5.73 and 1 + Madelung Wigner-Seitz= 1.76004621 (alpha= 2.83718032 rs=11.24886970) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1023,113 +1026,108 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:36 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:04 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2232866546E+02 -0.50144E-02 0.13626E+01 + 10 -0.2232185311E+02 -0.14100E-01 0.12911E+01 - 10 steepest descent iterations performed - 20 -0.2233198848E+02 -0.73150E-06 0.18638E-04 - 30 -0.2233198894E+02 -0.52254E-07 0.44839E-08 + 20 -0.2233198890E+02 -0.19914E-05 0.98207E-04 + 30 -0.2233199014E+02 -0.44166E-07 0.91208E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:37 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:05 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2233198894E+02 ( -0.44664E+01/ion) - total orbital energy: -0.6302439657E+01 ( -0.90035E+00/electron) - hartree energy : 0.2216348419E+02 ( 0.31662E+01/electron) - exc-corr energy : -0.5680256259E+01 ( -0.81147E+00/electron) + total energy : -0.2233199014E+02 ( -0.44664E+01/ion) + total orbital energy: -0.6302491947E+01 ( -0.90036E+00/electron) + hartree energy : 0.2216342988E+02 ( 0.31662E+01/electron) + exc-corr energy : -0.5680245640E+01 ( -0.81146E+00/electron) ion-ion energy : 0.4548110529E+01 ( 0.90962E+00/ion) - kinetic (planewave) : 0.1022422840E+02 ( 0.14606E+01/electron) - V_local (planewave) : -0.5701716598E+02 ( -0.81453E+01/electron) - V_nl (planewave) : 0.3429610181E+01 ( 0.48994E+00/electron) - V_Coul (planewave) : 0.4432696838E+02 ( 0.63324E+01/electron) - V_xc. (planewave) : -0.7266080631E+01 ( -0.10380E+01/electron) - Virial Coefficient : -0.1616422033E+01 + kinetic (planewave) : 0.1022419012E+02 ( 0.14606E+01/electron) + V_local (planewave) : -0.5701706761E+02 ( -0.81453E+01/electron) + V_nl (planewave) : 0.3429592577E+01 ( 0.48994E+00/electron) + V_Coul (planewave) : 0.4432685977E+02 ( 0.63324E+01/electron) + V_xc. (planewave) : -0.7266066806E+01 ( -0.10380E+01/electron) + Virial Coefficient : -0.1616429455E+01 orbital energies: - -0.2746754E+00 ( -7.474eV) - -0.2755789E+00 ( -7.499eV) - -0.3990652E+00 ( -10.859eV) - -0.4038702E+00 ( -10.990eV) - -0.4054668E+00 ( -11.033eV) - -0.6172996E+00 ( -16.798eV) - -0.7752637E+00 ( -21.096eV) + -0.2746780E+00 ( -7.474eV) + -0.2755813E+00 ( -7.499eV) + -0.3990689E+00 ( -10.859eV) + -0.4038737E+00 ( -10.990eV) + -0.4054717E+00 ( -11.034eV) + -0.6173039E+00 ( -16.798eV) + -0.7752685E+00 ( -21.096eV) - Total PSPW energy : -0.2233198894E+02 + Total PSPW energy : -0.2233199014E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0009, 0.0002, 0.4795 ) -spin down ( -0.0009, 0.0002, 0.4795 ) - total ( -0.0009, 0.0002, 0.4795 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0175, -0.0050, -0.1060 ) +spin up ( -0.0009, -0.0002, -0.4795 ) +spin down ( -0.0009, -0.0002, -0.4795 ) + total ( -0.0009, -0.0002, -0.4795 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0175, 0.0050, 0.1060 ) == Crystal Dipole == -mu = ( 0.2588, -0.0727, -8.1966 ) au +mu = ( 0.2587, 0.0727, 8.1966 ) au |mu| = 8.2010 au, 20.8437 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0132, -0.0028, 1.5317 ) au -|mu| = 1.5318 au, 3.8932 Debye +mu = ( 0.0131, 0.0028, -1.5317 ) au +|mu| = 1.5318 au, 3.8931 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.316018E+00 - main loop : 0.211507E+00 - epilogue : 0.439501E-02 - total : 0.531920E+00 - cputime/step: 0.335725E-02 ( 63 evalulations, 23 linesearches) + prologue : 0.234700E+00 + main loop : 0.251115E+00 + epilogue : 0.402594E-02 + total : 0.489841E+00 + cputime/step: 0.392367E-02 ( 64 evalulations, 24 linesearches) -Time spent doing total step - FFTs : 0.117127E-01 0.185916E-03 - dot products : 0.120692E-01 0.191575E-03 - geodesic : 0.504777E-01 0.801234E-03 - ffm_dgemm : 0.412613E-02 0.654941E-04 - fmf_dgemm : 0.307599E-01 0.488252E-03 - m_diagonalize : 0.903826E-03 0.143464E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.238883E-01 0.379180E-03 - local pseudopotentials : 0.600815E-04 0.953674E-06 - non-local pseudopotentials : 0.247025E-01 0.392104E-03 - hartree potentials : 0.178886E-02 0.283945E-04 - ion-ion interaction : 0.380993E-03 0.604751E-05 - structure factors : 0.959869E-03 0.152360E-04 - phase factors : 0.140657E-04 0.223265E-06 - masking and packing : 0.133724E-01 0.212261E-03 - queue fft : 0.467591E-01 0.742208E-03 - queue fft (serial) : 0.237998E-01 0.377775E-03 - queue fft (message passing): 0.206644E-01 0.328007E-03 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 +Time spent doing total step percent + total time : 0.490480E+00 0.766375E-02 100.0 % + i/o time : 0.161477E+00 0.252308E-02 32.9 % + FFTs : 0.178651E-01 0.279143E-03 3.6 % + dot products : 0.111567E-01 0.174323E-03 2.3 % + geodesic : 0.409800E-01 0.640313E-03 8.4 % + ffm_dgemm : 0.321155E-02 0.501805E-04 0.7 % + fmf_dgemm : 0.284143E-01 0.443974E-03 5.8 % + m_diagonalize : 0.111935E-02 0.174899E-04 0.2 % + exchange correlation : 0.383976E-01 0.599962E-03 7.8 % + local pseudopotentials : 0.908375E-04 0.141934E-05 0.0 % + non-local pseudopotentials : 0.260680E-01 0.407312E-03 5.3 % + hartree potentials : 0.160117E-02 0.250183E-04 0.3 % + ion-ion interaction : 0.529051E-03 0.826642E-05 0.1 % + structure factors : 0.267866E-02 0.418541E-04 0.5 % + phase factors : 0.691314E-05 0.108018E-06 0.0 % + masking and packing : 0.130197E-01 0.203433E-03 2.7 % + queue fft : 0.778769E-01 0.121683E-02 15.9 % + queue fft (serial) : 0.501949E-01 0.784295E-03 10.2 % + queue fft (message passing): 0.237758E-01 0.371497E-03 4.8 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:37 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:05 2015 <<< Task times cpu: 0.5s wall: 0.5s @@ -1142,7 +1140,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -1153,17 +1151,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:37 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:05 2015 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + Generated formatted_filename: ./C.vpp pseudopotential is not correctly formatted:Cl.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + Generated formatted_filename: ./Cl.vpp pseudopotential is not correctly formatted:H.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Generated formatted_filename: ./H.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. @@ -1174,12 +1172,14 @@ Time spent doing total step - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -1187,7 +1187,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -1195,7 +1195,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1204,7 +1204,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.255 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -1216,10 +1216,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -1233,15 +1233,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 6859.0 - density cutoff= 3.499 fft= 16x 16x 16( 1052 waves 263 per task) - wavefnc cutoff= 3.499 fft= 16x 16x 16( 1052 waves 263 per task) - ewald summation: cut radius= 6.05 and 1 - madelung= 1.76011888 + density cutoff= 3.499 fft= 16x 16x 16( 1052 waves 1052 per task) + wavefnc cutoff= 3.499 fft= 16x 16x 16( 1052 waves 1052 per task) + Ewald summation: cut radius= 6.05 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=11.78665933) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1251,31 +1251,31 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:37 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:05 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2229935645E+02 -0.61626E-06 0.18142E-01 - 20 -0.2229935670E+02 -0.59991E-07 0.89451E-09 + 10 -0.2229935763E+02 -0.61688E-06 0.18143E-01 + 20 -0.2229935788E+02 -0.60135E-07 0.89686E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:37 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:05 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2229935670E+02 ( -0.44599E+01/ion) - total orbital energy: -0.6459297350E+01 ( -0.92276E+00/electron) - hartree energy : 0.2263365791E+02 ( 0.32334E+01/electron) - exc-corr energy : -0.5648018583E+01 ( -0.80686E+00/electron) + total energy : -0.2229935788E+02 ( -0.44599E+01/ion) + total orbital energy: -0.6459297439E+01 ( -0.92276E+00/electron) + hartree energy : 0.2263365905E+02 ( 0.32334E+01/electron) + exc-corr energy : -0.5648018795E+01 ( -0.80686E+00/electron) ion-ion energy : 0.5210325721E+01 ( 0.10421E+01/ion) - kinetic (planewave) : 0.1011049038E+02 ( 0.14444E+01/electron) - V_local (planewave) : -0.5791318016E+02 ( -0.82733E+01/electron) - V_nl (planewave) : 0.3307368032E+01 ( 0.47248E+00/electron) - V_Coul (planewave) : 0.4526731581E+02 ( 0.64668E+01/electron) - V_xc. (planewave) : -0.7231291417E+01 ( -0.10330E+01/electron) - Virial Coefficient : -0.1638870827E+01 + kinetic (planewave) : 0.1011049113E+02 ( 0.14444E+01/electron) + V_local (planewave) : -0.5791318439E+02 ( -0.82733E+01/electron) + V_nl (planewave) : 0.3307369400E+01 ( 0.47248E+00/electron) + V_Coul (planewave) : 0.4526731810E+02 ( 0.64668E+01/electron) + V_xc. (planewave) : -0.7231291683E+01 ( -0.10330E+01/electron) + Virial Coefficient : -0.1638870788E+01 orbital energies: -0.2918393E+00 ( -7.941eV) @@ -1286,78 +1286,73 @@ Time spent doing total step -0.6345341E+00 ( -17.267eV) -0.7763449E+00 ( -21.126eV) - Total PSPW energy : -0.2229935670E+02 + Total PSPW energy : -0.2229935788E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0012, 0.0003, 0.4931 ) -spin down ( -0.0012, 0.0003, 0.4931 ) - total ( -0.0012, 0.0003, 0.4931 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0098, -0.0051, -0.2328 ) +spin up ( -0.0012, -0.0003, -0.4931 ) +spin down ( -0.0012, -0.0003, -0.4931 ) + total ( -0.0012, -0.0003, -0.4931 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0098, 0.0051, 0.2328 ) == Crystal Dipole == -mu = ( 0.1535, -0.0746, -10.1631 ) au +mu = ( 0.1535, 0.0746, 10.1631 ) au |mu| = 10.1645 au, 25.8341 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0161, -0.0037, 1.3413 ) au +mu = ( 0.0161, 0.0037, -1.3413 ) au |mu| = 1.3414 au, 3.4093 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.314904E+00 - main loop : 0.108455E+00 - epilogue : 0.439000E-02 - total : 0.427749E+00 - cputime/step: 0.387339E-02 ( 28 evalulations, 12 linesearches) + prologue : 0.205195E+00 + main loop : 0.122476E+00 + epilogue : 0.369000E-02 + total : 0.331361E+00 + cputime/step: 0.437414E-02 ( 28 evalulations, 12 linesearches) -Time spent doing total step - FFTs : 0.528881E-02 0.188886E-03 - dot products : 0.626379E-02 0.223707E-03 - geodesic : 0.255754E-01 0.913407E-03 - ffm_dgemm : 0.144795E-02 0.517125E-04 - fmf_dgemm : 0.155658E-01 0.555921E-03 - m_diagonalize : 0.492324E-03 0.175830E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.104954E-01 0.374837E-03 - local pseudopotentials : 0.600815E-04 0.214577E-05 - non-local pseudopotentials : 0.129347E-01 0.461953E-03 - hartree potentials : 0.964403E-03 0.344430E-04 - ion-ion interaction : 0.250816E-03 0.895773E-05 - structure factors : 0.488280E-03 0.174386E-04 - phase factors : 0.140657E-04 0.502346E-06 - masking and packing : 0.658819E-02 0.235292E-03 - queue fft : 0.205111E-01 0.732540E-03 - queue fft (serial) : 0.105622E-01 0.377221E-03 - queue fft (message passing): 0.887765E-02 0.317059E-03 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 +Time spent doing total step percent + total time : 0.331930E+00 0.118546E-01 100.0 % + i/o time : 0.132240E+00 0.472287E-02 39.8 % + FFTs : 0.820849E-02 0.293160E-03 2.5 % + dot products : 0.499036E-02 0.178227E-03 1.5 % + geodesic : 0.218065E-01 0.778802E-03 6.6 % + ffm_dgemm : 0.136951E-02 0.489110E-04 0.4 % + fmf_dgemm : 0.148667E-01 0.530955E-03 4.5 % + m_diagonalize : 0.620353E-03 0.221555E-04 0.2 % + exchange correlation : 0.176239E-01 0.629425E-03 5.3 % + local pseudopotentials : 0.569820E-04 0.203507E-05 0.0 % + non-local pseudopotentials : 0.117517E-01 0.419702E-03 3.5 % + hartree potentials : 0.782468E-03 0.279453E-04 0.2 % + ion-ion interaction : 0.294924E-03 0.105330E-04 0.1 % + structure factors : 0.121416E-02 0.433629E-04 0.4 % + phase factors : 0.691314E-05 0.246898E-06 0.0 % + masking and packing : 0.632488E-02 0.225888E-03 1.9 % + queue fft : 0.343134E-01 0.122548E-02 10.3 % + queue fft (serial) : 0.227176E-01 0.811342E-03 6.8 % + queue fft (message passing): 0.103395E-01 0.369269E-03 3.1 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:37 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:05 2015 <<< - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -1368,7 +1363,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -1379,17 +1374,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:37 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:05 2015 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + Generated formatted_filename: ./C.vpp pseudopotential is not correctly formatted:Cl.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + Generated formatted_filename: ./Cl.vpp pseudopotential is not correctly formatted:H.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Generated formatted_filename: ./H.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. @@ -1400,13 +1395,15 @@ Time spent doing total step - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs - Warning - Gram-Schmidt being performed on psi: 7.00000000000000 6.91095119698406 7.00000000000000 8.904880301594353E-002 + input psi filename:./ch3cl.pspw.movecs + Warning - Gram-Schmidt being performed on psi: 7.0000000000000000 6.9088898027640990 7.0000000000000000 9.1110197235900969E-002 - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -1414,7 +1411,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -1422,7 +1419,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1431,7 +1428,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.199 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -1443,32 +1440,32 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 16.000 16.000 16.000 > a2=< -16.000 16.000 16.000 > a3=< 16.000 16.000 -16.000 > - reciprocal: b1=< 0.196 0.000 0.196 > - b2=< -0.196 0.196 0.000 > - b3=< 0.000 0.196 -0.196 > + reciprocal: b1=< 0.196 -0.000 0.196 > + b2=< -0.196 0.196 -0.000 > + b3=< -0.000 0.196 -0.196 > lattice: a= 27.713 b= 27.713 c= 27.713 alpha= 109.471 beta= 70.529 gamma= 70.529 omega= 16384.0 - density cutoff= 2.467 fft= 16x 16x 16( 1186 waves 298 per task) - wavefnc cutoff= 2.467 fft= 16x 16x 16( 1186 waves 298 per task) - ewald summation: cut radius= 8.82 and 1 - madelung= 1.79185851 + density cutoff= 2.467 fft= 16x 16x 16( 1186 waves 1186 per task) + wavefnc cutoff= 2.467 fft= 16x 16x 16( 1186 waves 1186 per task) + Ewald summation: cut radius= 8.82 and 1 + Madelung Wigner-Seitz= 1.79185851 (alpha= 2.88846150 rs=15.75592035) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1478,42 +1475,42 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:37 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:05 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2160660341E+02 -0.80054E-02 0.79496E+00 + 10 -0.2157953875E+02 -0.12132E-01 0.77584E+00 - 10 steepest descent iterations performed - 20 -0.2161073533E+02 -0.12425E-06 0.39689E-04 - 30 -0.2161073536E+02 -0.36655E-07 0.20536E-09 + 20 -0.2158623126E+02 -0.23957E-06 0.89926E-04 + 30 -0.2158623134E+02 -0.77642E-07 0.40972E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:38 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:05 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2161073536E+02 ( -0.43221E+01/ion) - total orbital energy: -0.8236826291E+01 ( -0.11767E+01/electron) - hartree energy : 0.2338171002E+02 ( 0.33402E+01/electron) - exc-corr energy : -0.5134694612E+01 ( -0.73353E+00/electron) + total energy : -0.2158623134E+02 ( -0.43172E+01/ion) + total orbital energy: -0.8245500436E+01 ( -0.11779E+01/electron) + hartree energy : 0.2334563778E+02 ( 0.33351E+01/electron) + exc-corr energy : -0.5125582046E+01 ( -0.73223E+00/electron) ion-ion energy : 0.8543175950E+01 ( 0.17086E+01/ion) - kinetic (planewave) : 0.8835820106E+01 ( 0.12623E+01/electron) - V_local (planewave) : -0.5990912747E+02 ( -0.85584E+01/electron) - V_nl (planewave) : 0.2672380640E+01 ( 0.38177E+00/electron) - V_Coul (planewave) : 0.4676342003E+02 ( 0.66805E+01/electron) - V_xc. (planewave) : -0.6599319605E+01 ( -0.94276E+00/electron) - Virial Coefficient : -0.1932208464E+01 + kinetic (planewave) : 0.8804431988E+01 ( 0.12578E+01/electron) + V_local (planewave) : -0.5984567591E+02 ( -0.85494E+01/electron) + V_nl (planewave) : 0.2691780898E+01 ( 0.38454E+00/electron) + V_Coul (planewave) : 0.4669127557E+02 ( 0.66702E+01/electron) + V_xc. (planewave) : -0.6587312978E+01 ( -0.94104E+00/electron) + Virial Coefficient : -0.1936517023E+01 orbital energies: - -0.3595656E+00 ( -9.784eV) - -0.3720165E+00 ( -10.123eV) - -0.4602087E+00 ( -12.523eV) - -0.5188588E+00 ( -14.119eV) - -0.6952412E+00 ( -18.919eV) - -0.7144996E+00 ( -19.443eV) - -0.9980227E+00 ( -27.158eV) + -0.3583061E+00 ( -9.750eV) + -0.3673422E+00 ( -9.996eV) + -0.4601507E+00 ( -12.521eV) + -0.5214409E+00 ( -14.189eV) + -0.6913420E+00 ( -18.813eV) + -0.7164773E+00 ( -19.496eV) + -0.1007691E+01 ( -27.421eV) == Virtual Orbital Calculation == @@ -1521,88 +1518,88 @@ Time spent doing total step random planewave guess, initial psi:ch3cl.pspw.emovecs - spin, nalpha, nbeta: 1 4 0 - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.113E+00 (error=0.356E-07) iterations 26( 18 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.191E-01 (error=0.945E-07) iterations 55( 39 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e=-0.674E-03 (error=0.848E-07) iterations 60( 41 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.113E-01 (error=0.415E-05) iterations 121( 73 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.113E-01 (error=0.939E-07) iterations 33( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.1138094E-01 ( 0.310eV) - -0.3686338E-02 ( -0.100eV) - -0.1974198E-01 ( -0.537eV) - -0.1084882E+00 ( -2.952eV) + 0.1128501E-01 ( 0.307eV) + -0.6737227E-03 ( -0.018eV) + -0.1912458E-01 ( -0.520eV) + -0.1134792E+00 ( -3.088eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2161073536E+02 + Total PSPW energy : -0.2158623134E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( 0.0073, -0.0051, 0.5273 ) -spin down ( 0.0073, -0.0051, 0.5273 ) - total ( 0.0073, -0.0051, 0.5273 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0678, -0.0651, 0.1056 ) +spin up ( -0.0023, 0.0049, -0.5299 ) +spin down ( -0.0023, 0.0049, -0.5299 ) + total ( -0.0023, 0.0049, -0.5299 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( -0.0575, 0.0674, -0.1114 ) == Crystal Dipole == -mu = ( 0.8463, -0.8406, -5.9038 ) au -|mu| = 6.0231 au, 15.3083 Debye +mu = ( -0.7731, 0.8751, 5.8585 ) au +|mu| = 5.9737 au, 15.1828 Debye == Molecular Dipole wrt Center of Mass == -mu = ( -0.1025, 0.0709, 0.8623 ) au -|mu| = 0.8712 au, 2.2143 Debye +mu = ( 0.0320, -0.0682, -0.8266 ) au +|mu| = 0.8300 au, 2.1095 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.316829E+00 - main loop : 0.477164E+00 - epilogue : 0.435400E-02 - total : 0.798347E+00 - cputime/step: 0.822696E-02 ( 58 evalulations, 21 linesearches) + prologue : 0.208619E+00 + main loop : 0.591224E+00 + epilogue : 0.315094E-02 + total : 0.802994E+00 + cputime/step: 0.101935E-01 ( 58 evalulations, 21 linesearches) -Time spent doing total step - FFTs : 0.101647E+00 0.175254E-02 - dot products : 0.368140E-01 0.634723E-03 - geodesic : 0.480251E-01 0.828019E-03 - ffm_dgemm : 0.422530E-02 0.728500E-04 - fmf_dgemm : 0.306285E-01 0.528078E-03 - m_diagonalize : 0.823719E-03 0.142021E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219796E-01 0.378958E-03 - local pseudopotentials : 0.629425E-04 0.108522E-05 - non-local pseudopotentials : 0.111735E+00 0.192647E-02 - hartree potentials : 0.164104E-02 0.282937E-04 - ion-ion interaction : 0.385761E-03 0.665106E-05 - structure factors : 0.708198E-02 0.122103E-03 - phase factors : 0.109673E-04 0.189091E-06 - masking and packing : 0.621990E-01 0.107240E-02 - queue fft : 0.440106E-01 0.758804E-03 - queue fft (serial) : 0.221540E-01 0.381965E-03 - queue fft (message passing): 0.197541E-01 0.340587E-03 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 +Time spent doing total step percent + total time : 0.803523E+00 0.138538E-01 100.0 % + i/o time : 0.136481E+00 0.235313E-02 17.0 % + FFTs : 0.158319E+00 0.272963E-02 19.7 % + dot products : 0.314505E-01 0.542250E-03 3.9 % + geodesic : 0.388586E-01 0.669976E-03 4.8 % + ffm_dgemm : 0.328260E-02 0.565965E-04 0.4 % + fmf_dgemm : 0.283335E-01 0.488509E-03 3.5 % + m_diagonalize : 0.932196E-03 0.160723E-04 0.1 % + exchange correlation : 0.355508E-01 0.612945E-03 4.4 % + local pseudopotentials : 0.610352E-04 0.105233E-05 0.0 % + non-local pseudopotentials : 0.136305E+00 0.235009E-02 17.0 % + hartree potentials : 0.140161E-02 0.241658E-04 0.2 % + ion-ion interaction : 0.454664E-03 0.783904E-05 0.1 % + structure factors : 0.261034E-01 0.450058E-03 3.2 % + phase factors : 0.572105E-05 0.986387E-07 0.0 % + masking and packing : 0.547897E-01 0.944650E-03 6.8 % + queue fft : 0.697006E-01 0.120173E-02 8.7 % + queue fft (serial) : 0.460466E-01 0.793907E-03 5.7 % + queue fft (message passing): 0.208992E-01 0.360331E-03 2.6 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:38 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:06 2015 <<< Task times cpu: 0.8s wall: 0.8s @@ -1615,7 +1612,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -1626,17 +1623,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:38 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:06 2015 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + Generated formatted_filename: ./C.vpp pseudopotential is not correctly formatted:Cl.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + Generated formatted_filename: ./Cl.vpp pseudopotential is not correctly formatted:H.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Generated formatted_filename: ./H.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. @@ -1647,13 +1644,15 @@ Time spent doing total step - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs - Warning - Gram-Schmidt being performed on psi: 7.00000000000000 6.69782830953642 7.00000000000000 0.302171690463582 + input psi filename:./ch3cl.pspw.movecs + Warning - Gram-Schmidt being performed on psi: 7.0000000000000000 6.6991810712758868 7.0000000000000018 0.30081892872411320 - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -1661,7 +1660,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -1669,7 +1668,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1678,7 +1677,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.247 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -1690,10 +1689,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -1707,15 +1706,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) - wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task) + wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1725,42 +1724,42 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:38 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:06 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2226697374E+02 -0.14120E-01 0.14466E+01 + 10 -0.2226411626E+02 -0.18969E-01 0.13979E+01 - 10 steepest descent iterations performed - 20 -0.2227485796E+02 -0.45035E-06 0.10450E-03 - 30 -0.2227485818E+02 -0.48896E-07 0.35383E-08 + 20 -0.2227485906E+02 -0.57654E-06 0.15866E-03 + 30 -0.2227485935E+02 -0.65485E-07 0.42099E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:38 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:06 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2227485818E+02 ( -0.44550E+01/ion) - total orbital energy: -0.6716195352E+01 ( -0.95946E+00/electron) - hartree energy : 0.2303855891E+02 ( 0.32912E+01/electron) - exc-corr energy : -0.5598646182E+01 ( -0.79981E+00/electron) + total energy : -0.2227485935E+02 ( -0.44550E+01/ion) + total orbital energy: -0.6716189991E+01 ( -0.95946E+00/electron) + hartree energy : 0.2303856614E+02 ( 0.32912E+01/electron) + exc-corr energy : -0.5598648438E+01 ( -0.79981E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.9974813348E+01 ( 0.14250E+01/electron) - V_local (planewave) : -0.5877071084E+02 ( -0.83958E+01/electron) - V_nl (planewave) : 0.3177193644E+01 ( 0.45388E+00/electron) - V_Coul (planewave) : 0.4607711781E+02 ( 0.65824E+01/electron) - V_xc. (planewave) : -0.7174609319E+01 ( -0.10249E+01/electron) - Virial Coefficient : -0.1673315391E+01 + kinetic (planewave) : 0.9974828312E+01 ( 0.14250E+01/electron) + V_local (planewave) : -0.5877072890E+02 ( -0.83958E+01/electron) + V_nl (planewave) : 0.3177190597E+01 ( 0.45388E+00/electron) + V_Coul (planewave) : 0.4607713228E+02 ( 0.65824E+01/electron) + V_xc. (planewave) : -0.7174612277E+01 ( -0.10249E+01/electron) + Virial Coefficient : -0.1673313844E+01 orbital energies: - -0.3060931E+00 ( -8.329eV) - -0.3068895E+00 ( -8.351eV) - -0.3993425E+00 ( -10.867eV) - -0.4012943E+00 ( -10.920eV) - -0.4984586E+00 ( -13.564eV) - -0.6565970E+00 ( -17.867eV) - -0.7894226E+00 ( -21.481eV) + -0.3060930E+00 ( -8.329eV) + -0.3068896E+00 ( -8.351eV) + -0.3993416E+00 ( -10.867eV) + -0.4012938E+00 ( -10.920eV) + -0.4984587E+00 ( -13.564eV) + -0.6565958E+00 ( -17.867eV) + -0.7894224E+00 ( -21.481eV) == Virtual Orbital Calculation == @@ -1775,88 +1774,88 @@ Time spent doing total step - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.440E-01 (error=0.651E-07) iterations 72( 54 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.226E-01 (error=0.949E-07) iterations 29( 19 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.151E-01 (error=0.712E-07) iterations 58( 44 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.266E-01 (error=0.249E-04) iterations 121( 57 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.253E-01 (error=0.871E-07) iterations 55( 18 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.2534182E-01 ( 0.690eV) - 0.1505945E-01 ( 0.410eV) - -0.2262783E-01 ( -0.616eV) - -0.4395835E-01 ( -1.196eV) + 0.2534190E-01 ( 0.690eV) + 0.1505966E-01 ( 0.410eV) + -0.2262759E-01 ( -0.616eV) + -0.4395850E-01 ( -1.196eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2227485818E+02 + Total PSPW energy : -0.2227485935E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0014, 0.0003, 0.5142 ) -spin down ( -0.0014, 0.0003, 0.5142 ) - total ( -0.0014, 0.0003, 0.5142 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0014, -0.0003, -0.5142 ) +spin down ( -0.0014, -0.0003, -0.5142 ) + total ( -0.0014, -0.0003, -0.5142 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2254, -0.0550, -9.8010 ) au +mu = ( 0.2252, 0.0550, 9.8010 ) au |mu| = 9.8037 au, 24.9172 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0197, -0.0049, 1.0452 ) au +mu = ( 0.0196, 0.0048, -1.0452 ) au |mu| = 1.0454 au, 2.6570 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.316304E+00 - main loop : 0.488902E+00 - epilogue : 0.437379E-02 - total : 0.809580E+00 - cputime/step: 0.788552E-02 ( 62 evalulations, 22 linesearches) + prologue : 0.201418E+00 + main loop : 0.607246E+00 + epilogue : 0.377297E-02 + total : 0.812437E+00 + cputime/step: 0.995485E-02 ( 61 evalulations, 22 linesearches) -Time spent doing total step - FFTs : 0.100284E+00 0.161748E-02 - dot products : 0.559154E-01 0.901861E-03 - geodesic : 0.480273E-01 0.774633E-03 - ffm_dgemm : 0.131281E-01 0.211744E-03 - fmf_dgemm : 0.297559E-01 0.479934E-03 - m_diagonalize : 0.855433E-03 0.137973E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.248823E-01 0.401328E-03 - local pseudopotentials : 0.600815E-04 0.969056E-06 - non-local pseudopotentials : 0.107615E+00 0.173573E-02 - hartree potentials : 0.175739E-02 0.283450E-04 - ion-ion interaction : 0.110579E-02 0.178352E-04 - structure factors : 0.640845E-02 0.103362E-03 - phase factors : 0.128736E-04 0.207639E-06 - masking and packing : 0.631302E-01 0.101823E-02 - queue fft : 0.451980E-01 0.728999E-03 - queue fft (serial) : 0.234670E-01 0.378501E-03 - queue fft (message passing): 0.194917E-01 0.314381E-03 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 +Time spent doing total step percent + total time : 0.813110E+00 0.133297E-01 100.0 % + i/o time : 0.130075E+00 0.213238E-02 16.0 % + FFTs : 0.173914E+00 0.285106E-02 21.4 % + dot products : 0.297737E-01 0.488094E-03 3.7 % + geodesic : 0.396339E-01 0.649737E-03 4.9 % + ffm_dgemm : 0.299220E-02 0.490525E-04 0.4 % + fmf_dgemm : 0.273088E-01 0.447685E-03 3.4 % + m_diagonalize : 0.995142E-03 0.163138E-04 0.1 % + exchange correlation : 0.376520E-01 0.617246E-03 4.6 % + local pseudopotentials : 0.681877E-04 0.111783E-05 0.0 % + non-local pseudopotentials : 0.134002E+00 0.219675E-02 16.5 % + hartree potentials : 0.175019E-02 0.286917E-04 0.2 % + ion-ion interaction : 0.448704E-03 0.735580E-05 0.1 % + structure factors : 0.253297E-01 0.415241E-03 3.1 % + phase factors : 0.691314E-05 0.113330E-06 0.0 % + masking and packing : 0.606184E-01 0.993745E-03 7.5 % + queue fft : 0.760714E-01 0.124707E-02 9.4 % + queue fft (serial) : 0.483513E-01 0.792644E-03 5.9 % + queue fft (message passing): 0.239616E-01 0.392813E-03 2.9 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:39 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:07 2015 <<< Task times cpu: 0.8s wall: 0.8s @@ -1869,7 +1868,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -1880,19 +1879,23 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:39 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:07 2015 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + Generated formatted_filename: ./C.vpp pseudopotential is not correctly formatted:Cl.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + Generated formatted_filename: ./Cl.vpp pseudopotential is not correctly formatted:H.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Generated formatted_filename: ./H.vpp Error reading psi - bad grid + nfft : 16 16 16 + ngrid: 32 32 32 Error reading psi - bad grid + nfft : 16 16 16 + ngrid: 32 32 32 Error reading psi - bad grid Grid is being converted: @@ -1905,20 +1908,22 @@ Time spent doing total step old_filename: ch3cl.pspw.movecs new_filename: ch3cl.pspw.movecs converting : 16x 16x 16 --> 32x 32x 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: 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 - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -1926,7 +1931,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -1934,7 +1939,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1943,7 +1948,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -1955,10 +1960,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -1972,15 +1977,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1990,41 +1995,41 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:40 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:08 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2254184089E+02 -0.37324E-03 0.13446E+00 - 20 -0.2254228084E+02 -0.11987E-05 0.63809E-05 - 30 -0.2254228228E+02 -0.71161E-07 0.19976E-08 + 10 -0.2254184097E+02 -0.37322E-03 0.13446E+00 + 20 -0.2254228086E+02 -0.11980E-05 0.63801E-05 + 30 -0.2254228231E+02 -0.71057E-07 0.19861E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:41 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:09 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228228E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114774991E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391264075E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747038443E+01 ( -0.82101E+00/electron) + total energy : -0.2254228231E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774675E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264109E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747038471E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104958396E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055674299E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895341498E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782528150E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328238956E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394138E+01 + kinetic (planewave) : 0.1104958328E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055674528E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895344136E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528217E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238977E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394144E+01 orbital energies: -0.2521700E+00 ( -6.862eV) -0.2521787E+00 ( -6.862eV) - -0.3687100E+00 ( -10.033eV) + -0.3687099E+00 ( -10.033eV) -0.3946207E+00 ( -10.738eV) -0.3947238E+00 ( -10.741eV) - -0.6150269E+00 ( -16.736eV) - -0.7799575E+00 ( -21.224eV) + -0.6150268E+00 ( -16.736eV) + -0.7799574E+00 ( -21.224eV) == Virtual Orbital Calculation == @@ -2043,95 +2048,96 @@ Time spent doing total step old_filename: ch3cl.pspw.emovecs new_filename: ch3cl.pspw.emovecs converting : 16x 16x 16 --> 32x 32x 32 - converting .... psi: 1 spin: 1 - converting .... psi: 2 spin: 1 - converting .... psi: 3 spin: 1 - converting .... psi: 4 spin: 1 +converting .... psi: 1 spin: 1 +converting .... psi: 2 spin: 1 +converting .... psi: 3 spin: 1 +converting .... psi: 4 spin: 1 - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.991E-07) iterations 66( 28 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.828E-07) iterations 55( 30 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.313E-01 (error=0.993E-05) iterations 121( 93 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.670E-07) iterations 13( 5 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.423E-06) iterations 121( 64 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.945E-07) iterations 79( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367544E-01 ( 0.916eV) - 0.3086295E-01 ( 0.840eV) - -0.1264813E-01 ( -0.344eV) + 0.3367470E-01 ( 0.916eV) + 0.3085774E-01 ( 0.840eV) + -0.1264812E-01 ( -0.344eV) -0.2736712E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228228E+02 + Total PSPW energy : -0.2254228231E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0792 ) au +mu = ( 0.2066, 0.0502, 10.0792 ) au |mu| = 10.0814 au, 25.6230 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, 0.0000, 0.7670 ) au +mu = ( 0.0010, 0.0000, -0.7670 ) au |mu| = 0.7670 au, 1.9495 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.113252E+01 - main loop : 0.325349E+01 - epilogue : 0.114071E-01 - total : 0.439743E+01 - cputime/step: 0.580981E-01 ( 56 evalulations, 25 linesearches) + prologue : 0.959137E+00 + main loop : 0.448620E+01 + epilogue : 0.651407E-02 + total : 0.545185E+01 + cputime/step: 0.801107E-01 ( 56 evalulations, 25 linesearches) -Time spent doing total step - FFTs : 0.885009E+00 0.158037E-01 - dot products : 0.392132E+00 0.700236E-02 - geodesic : 0.324467E+00 0.579405E-02 - ffm_dgemm : 0.241063E-01 0.430470E-03 - fmf_dgemm : 0.294862E+00 0.526539E-02 - m_diagonalize : 0.120304E-02 0.214829E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.169208E+00 0.302157E-02 - local pseudopotentials : 0.219107E-03 0.391262E-05 - non-local pseudopotentials : 0.930093E+00 0.166088E-01 - hartree potentials : 0.449872E-02 0.803343E-04 - ion-ion interaction : 0.779152E-03 0.139134E-04 - structure factors : 0.857382E-01 0.153104E-02 - phase factors : 0.197887E-04 0.353370E-06 - masking and packing : 0.206041E+00 0.367931E-02 - queue fft : 0.362617E+00 0.647530E-02 - queue fft (serial) : 0.196518E+00 0.350926E-02 - queue fft (message passing): 0.154189E+00 0.275337E-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 +Time spent doing total step percent + total time : 0.545247E+01 0.973655E-01 100.0 % + i/o time : 0.861721E+00 0.153879E-01 15.8 % + FFTs : 0.130396E+01 0.232850E-01 23.9 % + dot products : 0.308661E+00 0.551180E-02 5.7 % + geodesic : 0.292757E+00 0.522780E-02 5.4 % + ffm_dgemm : 0.194848E-01 0.347943E-03 0.4 % + fmf_dgemm : 0.263943E+00 0.471326E-02 4.8 % + m_diagonalize : 0.126765E-02 0.226366E-04 0.0 % + exchange correlation : 0.255566E+00 0.456368E-02 4.7 % + local pseudopotentials : 0.360966E-03 0.644582E-05 0.0 % + non-local pseudopotentials : 0.135862E+01 0.242610E-01 24.9 % + hartree potentials : 0.513624E-02 0.917186E-04 0.1 % + ion-ion interaction : 0.103879E-02 0.185498E-04 0.0 % + structure factors : 0.269424E+00 0.481115E-02 4.9 % + phase factors : 0.691414E-05 0.123467E-06 0.0 % + masking and packing : 0.234350E+00 0.418482E-02 4.3 % + queue fft : 0.560710E+00 0.100127E-01 10.3 % + queue fft (serial) : 0.341172E+00 0.609235E-02 6.3 % + queue fft (message passing): 0.200532E+00 0.358093E-02 3.7 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:43 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:12 2015 <<< - Task times cpu: 4.3s wall: 4.4s + Task times cpu: 5.5s wall: 5.5s NWChem Input Module @@ -2154,15 +2160,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:43 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:12 2015 <<< ================ PSPW input data =================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert - parallel mapping : balanced + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping : 2d hilbert + parallel mapping : balanced + parallel io : off + number of threads : 1 options: ionic motion = no @@ -2171,39 +2179,49 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0 lmax=2 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 + 1: C valence charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0 lmax=2 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 + + 2: Cl valence charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0 lmax=1 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 + + 3: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 cutoff = 0.800 0.800 + total charge= 0.000 atomic composition: - C : 1 Cl: 1 H : 3 + C : 1 Cl: 1 H : 3 initial position of ions: - 1 C ( 0.00000 0.00000 2.15669 ) - atomic mass= 12.000 - 2 Cl ( 0.00000 0.00000 -1.25580 ) - atomic mass= 34.969 - 3 H ( -1.11183 1.60769 2.80282 ) - atomic mass= 1.008 - 4 H ( -0.83638 -1.76672 2.80282 ) - atomic mass= 1.008 - 5 H ( 1.94822 0.15903 2.80282 ) - atomic mass= 1.008 - G.C. ( 0.00000 0.00000 1.86187 ) - C.O.M. ( 0.00000 0.00000 -0.19122 ) + 1 C ( -0.00000 0.00000 -2.15669 ) - atomic mass= 12.000 + 2 Cl ( -0.00000 0.00000 1.25580 ) - atomic mass= 34.969 + 3 H ( -1.11183 -1.60769 -2.80282 ) - atomic mass= 1.008 + 4 H ( -0.83638 1.76672 -2.80282 ) - atomic mass= 1.008 + 5 H ( 1.94822 -0.15903 -2.80282 ) - atomic mass= 1.008 + G.C. ( -0.00000 0.00000 -1.86187 ) + C.O.M. ( -0.00000 0.00000 0.19122 ) + number of constraints = 0 ( DOF = 9 ) - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > @@ -2213,55 +2231,56 @@ Time spent doing total step b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > volume : 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: - translation contrained + translation constrained time step= 51.80 ficticious mass= 400000.0 tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) - maximum iterations = 100 ( 10 inner 10 outer ) + maximum iterations = 100 ( 10 inner 10 outer ) ================ iteration ========================= - >>> ITERATION STARTED AT Tue Oct 26 15:07:43 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:12 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2254228234E+02 -0.43518E-01 0.22771E-09 0.00000E+00 - 20 -0.2254228236E+02 -0.33936E-10 0.90302E-10 0.00000E+00 + 10 -0.2254228237E+02 -0.43518E-01 0.22745E-09 0.00000E+00 + 20 -0.2254228239E+02 -0.33868E-10 0.90214E-10 0.00000E+00 *** tolerance ok. iteration terminated. - >>> ITERATION ENDED AT Tue Oct 26 15:07:44 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:13 2015 <<< ============= summary of results ================= final position of ions: - 1 C ( 0.00000 0.00000 2.15669 ) - atomic mass= 12.000 - 2 Cl ( 0.00000 0.00000 -1.25580 ) - atomic mass= 34.969 - 3 H ( -1.11183 1.60769 2.80282 ) - atomic mass= 1.008 - 4 H ( -0.83638 -1.76672 2.80282 ) - atomic mass= 1.008 - 5 H ( 1.94822 0.15903 2.80282 ) - atomic mass= 1.008 - G.C. ( 0.00000 0.00000 1.86187 ) - C.O.M. ( 0.00000 0.00000 -0.19122 ) + 1 C ( -0.00000 0.00000 -2.15669 ) - atomic mass= 12.000 + 2 Cl ( -0.00000 0.00000 1.25580 ) - atomic mass= 34.969 + 3 H ( -1.11183 -1.60769 -2.80282 ) - atomic mass= 1.008 + 4 H ( -0.83638 1.76672 -2.80282 ) - atomic mass= 1.008 + 5 H ( 1.94822 -0.15903 -2.80282 ) - atomic mass= 1.008 + G.C. ( -0.00000 0.00000 -1.86187 ) + C.O.M. ( -0.00000 0.00000 0.19122 ) + number of constraints = 0 ( DOF = 9 ) number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228236E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114777984E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391263741E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037486E+01 ( -0.82101E+00/electron) + total energy : -0.2254228239E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114777726E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391263769E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037506E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - K.S. kinetic energy : 0.1104957120E+02 ( 0.15785E+01/electron) - K.S. V_l energy : -0.6055676035E+02 ( -0.86510E+01/electron) - K.S. V_nl energy : 0.2895373934E+01 ( 0.41362E+00/electron) - K.S. V_Hart energy : 0.4782527482E+02 ( 0.68322E+01/electron) - K.S. V_xc energy : -0.7328237577E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553395048E+01 + K.S. kinetic energy : 0.1104957051E+02 ( 0.15785E+01/electron) + K.S. V_l energy : -0.6055676256E+02 ( -0.86510E+01/electron) + K.S. V_nl energy : 0.2895376537E+01 ( 0.41363E+00/electron) + K.S. V_Hart energy : 0.4782527537E+02 ( 0.68322E+01/electron) + K.S. V_xc energy : -0.7328237587E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553395059E+01 orbital energies: -0.2521703E+00 ( -6.862eV) @@ -2272,74 +2291,76 @@ Time spent doing total step -0.6150268E+00 ( -16.736eV) -0.7799581E+00 ( -21.224eV) - Total PSPW energy : -0.2254228236E+02 + Total PSPW energy : -0.2254228239E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0790 ) au +mu = ( 0.2066, 0.0502, 10.0790 ) au |mu| = 10.0813 au, 25.6225 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7672 ) au +mu = ( 0.0010, 0.0001, -0.7672 ) au |mu| = 0.7672 au, 1.9499 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs ----------------- cputime in seconds - prologue : 0.215980052947998 - main loop : 0.351764917373657 - epilogue : 3.738713264465332E-002 - total : 0.605132102966309 - cputime/step: 1.758824586868286E-002 + prologue : 0.10331892867224113 + main loop : 0.47121906280517578 + epilogue : 2.4428129196166992E-002 + total : 0.59896612067358390 + cputime/step: 2.3560953140258790E-002 -Time spent doing total step - FFTs : 0.213458E-01 0.106729E-02 - dot products : 0.387480E-01 0.193740E-02 - geodesic : 0.637603E-02 0.318801E-03 - ffm_dgemm : 0.198483E-01 0.992417E-03 - fmf_dgemm : 0.161948E-01 0.809741E-03 - m_diagonalize : 0.400543E-04 0.200272E-05 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.610793E-01 0.305396E-02 - local pseudopotentials : 0.435995E-02 0.217998E-03 - non-local pseudopotentials : 0.641081E-01 0.320541E-02 - hartree potentials : 0.415083E-03 0.207541E-04 - ion-ion interaction : 0.521898E-03 0.260949E-04 - structure factors : 0.434375E-02 0.217187E-03 - phase factors : 0.185013E-03 0.925064E-05 - masking and packing : 0.203563E-01 0.101781E-02 - queue fft : 0.129543E+00 0.647716E-02 - queue fft (serial) : 0.722488E-01 0.361244E-02 - queue fft (message passing): 0.517779E-01 0.258890E-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 Tue Oct 26 15:07:44 2010 <<< +Time spent doing total step percent + total time : 0.598999E+00 0.299500E-01 100.0 % + i/o time : 0.210962E-01 0.105481E-02 3.5 % + FFTs : 0.334089E-01 0.167044E-02 5.6 % + dot products : 0.308723E-01 0.154362E-02 5.2 % + geodesic : 0.250006E-02 0.125003E-03 0.4 % + two-electron Gaussian : 0.207061E+00 0.103530E-01 34.6 % + ffm_dgemm : 0.158050E-01 0.790251E-03 2.6 % + fmf_dgemm : 0.123589E-01 0.617945E-03 2.1 % + m_diagonalize : 0.751019E-04 0.375509E-05 0.0 % + exchange correlation : 0.895951E-01 0.447975E-02 15.0 % + local pseudopotentials : 0.709770E-02 0.354885E-03 1.2 % + non-local pseudopotentials : 0.630984E-01 0.315492E-02 10.5 % + hartree potentials : 0.761258E-03 0.380629E-04 0.1 % + ion-ion interaction : 0.710011E-03 0.355005E-04 0.1 % + structure factors : 0.959413E-02 0.479707E-03 1.6 % + phase factors : 0.769962E-04 0.384981E-05 0.0 % + masking and packing : 0.269067E-01 0.134533E-02 4.5 % + queue fft : 0.202949E+00 0.101474E-01 33.9 % + queue fft (serial) : 0.122772E+00 0.613861E-02 20.5 % + queue fft (message passing): 0.730985E-01 0.365493E-02 12.2 % + MATHIAS InnerLoop : 0.471106E+00 0.235553E-01 78.6 % + MATHIAS Phaze : 0.162619E-03 0.813097E-05 0.0 % + MATHIAS Pipelined FFTs : 0.103042E+00 0.515208E-02 17.2 % + MATHIAS Lagrange : 0.324936E-01 0.162468E-02 5.4 % + MATHIAS Exch Corr : 0.896420E-01 0.448210E-02 15.0 % + MATHIAS Hpsi : 0.201571E+00 0.100786E-01 33.7 % + >>> JOB COMPLETED AT Wed Sep 30 13:42:13 2015 <<< Task times cpu: 0.6s wall: 0.6s @@ -2352,7 +2373,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -2363,15 +2384,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:44 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:13 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -2379,7 +2402,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -2387,7 +2410,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -2396,7 +2419,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -2408,10 +2431,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -2425,15 +2448,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -2443,128 +2466,127 @@ Time spent doing total step ====== Grassmann conjugate gradient iteration ====== - >>> ITERATION STARTED AT Tue Oct 26 15:07:44 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:13 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2254228238E+02 -0.17044E-07 0.50955E-10 + 10 -0.2254228240E+02 -0.16997E-07 0.50563E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:44 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:13 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114780284E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391263496E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747036795E+01 ( -0.82101E+00/electron) + total energy : -0.2254228240E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114780096E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391263516E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747036804E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957056E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055675541E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895371366E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782526992E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328236719E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553395288E+01 + kinetic (planewave) : 0.1104956986E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055675753E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895373959E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782527033E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328236716E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553395306E+01 orbital energies: - -0.2521705E+00 ( -6.862eV) + -0.2521704E+00 ( -6.862eV) -0.2521791E+00 ( -6.862eV) -0.3687103E+00 ( -10.033eV) -0.3946209E+00 ( -10.738eV) -0.3947240E+00 ( -10.741eV) -0.6150268E+00 ( -16.736eV) - -0.7799587E+00 ( -21.224eV) + -0.7799586E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.441E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.341E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.266E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.439E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367820E-01 ( 0.916eV) - 0.3086709E-01 ( 0.840eV) + 0.3367748E-01 ( 0.916eV) + 0.3086190E-01 ( 0.840eV) -0.1264917E-01 ( -0.344eV) -0.2736364E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228240E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0811 au, 25.6220 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9504 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.215320E+00 - main loop : 0.132718E+00 - epilogue : 0.118930E-01 - total : 0.359931E+00 - cputime/step: 0.331795E-01 ( 4 evalulations, 1 linesearches) + prologue : 0.100294E+00 + main loop : 0.166532E+00 + epilogue : 0.674295E-02 + total : 0.273569E+00 + cputime/step: 0.416330E-01 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.157707E-01 0.394267E-02 - dot products : 0.883876E-02 0.220969E-02 - geodesic : 0.948715E-02 0.237179E-02 - ffm_dgemm : 0.952962E-03 0.238241E-03 - fmf_dgemm : 0.986790E-02 0.246698E-02 - m_diagonalize : 0.898828E-04 0.224707E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.149188E-01 0.372970E-02 - local pseudopotentials : 0.205994E-03 0.514984E-04 - non-local pseudopotentials : 0.226808E-01 0.567019E-02 - hartree potentials : 0.395060E-03 0.987649E-04 - ion-ion interaction : 0.250816E-03 0.627041E-04 - structure factors : 0.209951E-02 0.524879E-03 - phase factors : 0.219335E-04 0.548338E-05 - masking and packing : 0.817242E-02 0.204311E-02 - queue fft : 0.247803E-01 0.619506E-02 - queue fft (serial) : 0.140716E-01 0.351789E-02 - queue fft (message passing): 0.983721E-02 0.245930E-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 +Time spent doing total step percent + total time : 0.274087E+00 0.685218E-01 100.0 % + i/o time : 0.205343E-01 0.513357E-02 7.5 % + FFTs : 0.257592E-01 0.643980E-02 9.4 % + dot products : 0.812336E-02 0.203084E-02 3.0 % + geodesic : 0.811291E-02 0.202823E-02 3.0 % + ffm_dgemm : 0.829937E-03 0.207484E-03 0.3 % + fmf_dgemm : 0.838685E-02 0.209671E-02 3.1 % + m_diagonalize : 0.105141E-03 0.262851E-04 0.0 % + exchange correlation : 0.222461E-01 0.556153E-02 8.1 % + local pseudopotentials : 0.341892E-03 0.854731E-04 0.1 % + non-local pseudopotentials : 0.290112E-01 0.725281E-02 10.6 % + hartree potentials : 0.462770E-03 0.115693E-03 0.2 % + ion-ion interaction : 0.349045E-03 0.872612E-04 0.1 % + structure factors : 0.513620E-02 0.128405E-02 1.9 % + phase factors : 0.667472E-05 0.166868E-05 0.0 % + masking and packing : 0.109581E-01 0.273952E-02 4.0 % + queue fft : 0.410688E-01 0.102672E-01 15.0 % + queue fft (serial) : 0.242451E-01 0.606128E-02 8.8 % + queue fft (message passing): 0.153490E-01 0.383724E-02 5.6 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:44 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:13 2015 <<< - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -2575,7 +2597,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -2586,15 +2608,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:44 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:13 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -2602,7 +2626,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -2610,7 +2634,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -2619,7 +2643,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -2631,10 +2655,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -2648,15 +2672,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -2666,30 +2690,30 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:44 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:13 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2254228238E+02 -0.17093E-08 0.17211E-11 + 10 -0.2254228240E+02 -0.17018E-08 0.17030E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:44 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:13 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114775721E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391263976E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037493E+01 ( -0.82101E+00/electron) + total energy : -0.2254228240E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114775555E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391263994E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037499E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957495E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055675950E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895366974E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782527951E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328237648E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394656E+01 + kinetic (planewave) : 0.1104957423E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676159E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895369570E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782527987E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328237641E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394676E+01 orbital energies: -0.2521700E+00 ( -6.862eV) @@ -2697,97 +2721,96 @@ Time spent doing total step -0.3687099E+00 ( -10.033eV) -0.3946207E+00 ( -10.738eV) -0.3947239E+00 ( -10.741eV) - -0.6150266E+00 ( -16.736eV) - -0.7799582E+00 ( -21.224eV) + -0.6150265E+00 ( -16.736eV) + -0.7799581E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.224E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.172E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.154E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.215E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367850E-01 ( 0.916eV) - 0.3086690E-01 ( 0.840eV) + 0.3367778E-01 ( 0.916eV) + 0.3086173E-01 ( 0.840eV) -0.1264916E-01 ( -0.344eV) - -0.2736324E-01 ( -0.745eV) + -0.2736325E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228240E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0810 au, 25.6220 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9505 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.215803E+00 - main loop : 0.146021E+00 - epilogue : 0.114470E-01 - total : 0.373271E+00 - cputime/step: 0.365053E-01 ( 4 evalulations, 1 linesearches) + prologue : 0.106839E+00 + main loop : 0.200633E+00 + epilogue : 0.964618E-02 + total : 0.317118E+00 + cputime/step: 0.501583E-01 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.158129E-01 0.395321E-02 - dot products : 0.194472E-01 0.486180E-02 - geodesic : 0.944901E-02 0.236225E-02 - ffm_dgemm : 0.953200E-03 0.238300E-03 - fmf_dgemm : 0.984811E-02 0.246203E-02 - m_diagonalize : 0.908355E-04 0.227089E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.148077E-01 0.370193E-02 - local pseudopotentials : 0.206947E-03 0.517368E-04 - non-local pseudopotentials : 0.351040E-01 0.877601E-02 - hartree potentials : 0.380993E-03 0.952482E-04 - ion-ion interaction : 0.311852E-03 0.779629E-04 - structure factors : 0.210476E-02 0.526190E-03 - phase factors : 0.190725E-04 0.476812E-05 - masking and packing : 0.841417E-02 0.210354E-02 - queue fft : 0.248082E-01 0.620204E-02 - queue fft (serial) : 0.140992E-01 0.352481E-02 - queue fft (message passing): 0.985486E-02 0.246371E-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 +Time spent doing total step percent + total time : 0.317661E+00 0.794153E-01 100.0 % + i/o time : 0.295241E-01 0.738102E-02 9.3 % + FFTs : 0.366990E-01 0.917476E-02 11.6 % + dot products : 0.990840E-02 0.247710E-02 3.1 % + geodesic : 0.837612E-02 0.209403E-02 2.6 % + ffm_dgemm : 0.993970E-03 0.248493E-03 0.3 % + fmf_dgemm : 0.904536E-02 0.226134E-02 2.8 % + m_diagonalize : 0.124930E-03 0.312326E-04 0.0 % + exchange correlation : 0.252118E-01 0.630295E-02 7.9 % + local pseudopotentials : 0.339985E-03 0.849962E-04 0.1 % + non-local pseudopotentials : 0.378828E-01 0.947070E-02 11.9 % + hartree potentials : 0.481129E-03 0.120282E-03 0.2 % + ion-ion interaction : 0.354052E-03 0.885129E-04 0.1 % + structure factors : 0.785130E-02 0.196283E-02 2.5 % + phase factors : 0.762839E-05 0.190710E-05 0.0 % + masking and packing : 0.124401E-01 0.311002E-02 3.9 % + queue fft : 0.402436E-01 0.100609E-01 12.7 % + queue fft (serial) : 0.246275E-01 0.615688E-02 7.8 % + queue fft (message passing): 0.142393E-01 0.355984E-02 4.5 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:44 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:13 2015 <<< - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -2798,7 +2821,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -2809,15 +2832,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:44 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:13 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -2825,7 +2850,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -2833,7 +2858,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -2842,7 +2867,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -2854,10 +2879,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -2871,15 +2896,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -2889,30 +2914,30 @@ Time spent doing total step ============ Grassmann diis iteration ============== - >>> ITERATION STARTED AT Tue Oct 26 15:07:45 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:13 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2254228238E+02 -0.36873E-09 0.46410E-12 + 10 -0.2254228240E+02 -0.36655E-09 0.45966E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:45 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:14 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114774658E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391264087E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037728E+01 ( -0.82101E+00/electron) + total energy : -0.2254228240E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774498E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264104E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037733E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957518E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055676479E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895371151E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782528174E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328237932E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394548E+01 + kinetic (planewave) : 0.1104957446E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676686E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895373735E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528208E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328237924E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394569E+01 orbital energies: -0.2521699E+00 ( -6.862eV) @@ -2921,94 +2946,93 @@ Time spent doing total step -0.3946207E+00 ( -10.738eV) -0.3947238E+00 ( -10.741eV) -0.6150265E+00 ( -16.736eV) - -0.7799581E+00 ( -21.224eV) + -0.7799580E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.165E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.128E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.129E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.159E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367860E-01 ( 0.916eV) - 0.3086682E-01 ( 0.840eV) + 0.3367788E-01 ( 0.916eV) + 0.3086165E-01 ( 0.840eV) -0.1264922E-01 ( -0.344eV) -0.2736314E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228240E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0810 au, 25.6220 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9505 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.210194E+00 - main loop : 0.142971E+00 - epilogue : 0.126359E-01 - total : 0.365801E+00 - cputime/step: 0.357428E-01 ( 4 evalulations, 1 linesearches) + prologue : 0.139299E+00 + main loop : 0.252794E+00 + epilogue : 0.924015E-02 + total : 0.401333E+00 + cputime/step: 0.631984E-01 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.160384E-01 0.400960E-02 - dot products : 0.176109E-01 0.440272E-02 - geodesic : 0.181873E-01 0.454682E-02 - ffm_dgemm : 0.105667E-02 0.264168E-03 - fmf_dgemm : 0.101337E-01 0.253343E-02 - m_diagonalize : 0.920276E-04 0.230069E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.160339E-01 0.400847E-02 - local pseudopotentials : 0.207901E-03 0.519753E-04 - non-local pseudopotentials : 0.228691E-01 0.571728E-02 - hartree potentials : 0.519991E-03 0.129998E-03 - ion-ion interaction : 0.251055E-03 0.627637E-04 - structure factors : 0.211453E-02 0.528634E-03 - phase factors : 0.190725E-04 0.476812E-05 - masking and packing : 0.822106E-02 0.205527E-02 - queue fft : 0.251029E-01 0.627571E-02 - queue fft (serial) : 0.141126E-01 0.352814E-02 - queue fft (message passing): 0.101340E-01 0.253351E-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 +Time spent doing total step percent + total time : 0.401871E+00 0.100468E+00 100.0 % + i/o time : 0.272789E-01 0.681973E-02 6.8 % + FFTs : 0.414829E-01 0.103707E-01 10.3 % + dot products : 0.138406E-01 0.346016E-02 3.4 % + geodesic : 0.139945E-01 0.349861E-02 3.5 % + ffm_dgemm : 0.152922E-02 0.382304E-03 0.4 % + fmf_dgemm : 0.144780E-01 0.361949E-02 3.6 % + m_diagonalize : 0.152824E-03 0.382061E-04 0.0 % + exchange correlation : 0.334160E-01 0.835401E-02 8.3 % + local pseudopotentials : 0.473022E-03 0.118256E-03 0.1 % + non-local pseudopotentials : 0.465806E-01 0.116451E-01 11.6 % + hartree potentials : 0.582218E-03 0.145555E-03 0.1 % + ion-ion interaction : 0.545025E-03 0.136256E-03 0.1 % + structure factors : 0.879236E-02 0.219809E-02 2.2 % + phase factors : 0.977416E-05 0.244354E-05 0.0 % + masking and packing : 0.140699E-01 0.351748E-02 3.5 % + queue fft : 0.631428E-01 0.157857E-01 15.7 % + queue fft (serial) : 0.420047E-01 0.105012E-01 10.5 % + queue fft (message passing): 0.193690E-01 0.484224E-02 4.8 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:45 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:14 2015 <<< Task times cpu: 0.4s wall: 0.4s @@ -3021,7 +3045,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -3032,15 +3056,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:45 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:14 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -3048,7 +3074,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -3056,7 +3082,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -3065,7 +3091,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -3077,10 +3103,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -3094,15 +3120,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -3112,30 +3138,30 @@ Time spent doing total step ======= Stiefel conjugate gradient iteration ======= - >>> ITERATION STARTED AT Tue Oct 26 15:07:45 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:14 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2254228238E+02 -0.15371E-09 0.32501E-12 + 10 -0.2254228241E+02 -0.15271E-09 0.32183E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:45 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:14 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114775679E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391263985E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037646E+01 ( -0.82101E+00/electron) + total energy : -0.2254228241E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114775517E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264002E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037651E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957683E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055675977E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895365416E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782527970E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328237851E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394557E+01 + kinetic (planewave) : 0.1104957612E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676186E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895368016E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528005E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328237843E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394578E+01 orbital energies: -0.2521700E+00 ( -6.862eV) @@ -3144,96 +3170,95 @@ Time spent doing total step -0.3946207E+00 ( -10.738eV) -0.3947239E+00 ( -10.741eV) -0.6150266E+00 ( -16.736eV) - -0.7799582E+00 ( -21.224eV) + -0.7799581E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.135E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.106E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.117E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.131E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367864E-01 ( 0.916eV) - 0.3086677E-01 ( 0.840eV) + 0.3367792E-01 ( 0.916eV) + 0.3086161E-01 ( 0.840eV) -0.1264929E-01 ( -0.344eV) -0.2736315E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228241E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0810 au, 25.6220 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9505 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.206910E+00 - main loop : 0.134397E+00 - epilogue : 0.115681E-01 - total : 0.352875E+00 - cputime/step: 0.335993E-01 ( 4 evalulations, 1 linesearches) + prologue : 0.153137E+00 + main loop : 0.199460E+00 + epilogue : 0.748491E-02 + total : 0.360082E+00 + cputime/step: 0.498650E-01 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.162968E-01 0.407421E-02 - dot products : 0.907385E-02 0.226846E-02 - geodesic : 0.169492E-02 0.423729E-03 - ffm_dgemm : 0.896934E-03 0.224233E-03 - fmf_dgemm : 0.987577E-02 0.246894E-02 - m_diagonalize : 0.729551E-04 0.182388E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.148251E-01 0.370628E-02 - local pseudopotentials : 0.211954E-03 0.529885E-04 - non-local pseudopotentials : 0.228343E-01 0.570858E-02 - hartree potentials : 0.401020E-03 0.100255E-03 - ion-ion interaction : 0.250101E-03 0.625253E-04 - structure factors : 0.210762E-02 0.526905E-03 - phase factors : 0.178804E-04 0.447010E-05 - masking and packing : 0.920358E-02 0.230090E-02 - queue fft : 0.249638E-01 0.624096E-02 - queue fft (serial) : 0.140313E-01 0.350782E-02 - queue fft (message passing): 0.100578E-01 0.251444E-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 +Time spent doing total step percent + total time : 0.361034E+00 0.902585E-01 100.0 % + i/o time : 0.275986E-01 0.689965E-02 7.6 % + FFTs : 0.281453E-01 0.703633E-02 7.8 % + dot products : 0.100519E-01 0.251298E-02 2.8 % + geodesic : 0.337195E-02 0.842988E-03 0.9 % + ffm_dgemm : 0.971081E-03 0.242770E-03 0.3 % + fmf_dgemm : 0.971555E-02 0.242889E-02 2.7 % + m_diagonalize : 0.156878E-03 0.392196E-04 0.0 % + exchange correlation : 0.275409E-01 0.688523E-02 7.6 % + local pseudopotentials : 0.461102E-03 0.115275E-03 0.1 % + non-local pseudopotentials : 0.327461E-01 0.818652E-02 9.1 % + hartree potentials : 0.525950E-03 0.131488E-03 0.1 % + ion-ion interaction : 0.362158E-03 0.905395E-04 0.1 % + structure factors : 0.557751E-02 0.139438E-02 1.5 % + phase factors : 0.109663E-04 0.274156E-05 0.0 % + masking and packing : 0.123662E-01 0.309155E-02 3.4 % + queue fft : 0.527244E-01 0.131811E-01 14.6 % + queue fft (serial) : 0.317086E-01 0.792714E-02 8.8 % + queue fft (message passing): 0.193649E-01 0.484122E-02 5.4 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:45 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:14 2015 <<< - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -3244,7 +3269,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -3255,15 +3280,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:45 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:14 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -3271,7 +3298,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -3279,7 +3306,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -3288,7 +3315,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -3300,10 +3327,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -3317,15 +3344,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient @@ -3343,30 +3370,30 @@ Time spent doing total step ======= Kohn-Sham scf iteration (potential) ======== - >>> ITERATION STARTED AT Tue Oct 26 15:07:45 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:14 2015 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- - 1 -0.2254228238E+02 -0.11137E-09 0.21267E-12 0.23459E-08 + 1 -0.2254228241E+02 -0.11025E-09 0.20941E-12 0.23320E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:45 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:14 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114774636E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391264093E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037784E+01 ( -0.82101E+00/electron) + total energy : -0.2254228241E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774479E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264110E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037788E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957694E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055676243E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895367018E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782528186E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328238028E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394457E+01 + kinetic (planewave) : 0.1104957623E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676450E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895369609E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528220E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238018E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394479E+01 orbital energies: -0.2521700E+00 ( -6.862eV) @@ -3375,96 +3402,94 @@ Time spent doing total step -0.3946206E+00 ( -10.738eV) -0.3947237E+00 ( -10.741eV) -0.6150264E+00 ( -16.736eV) - -0.7799582E+00 ( -21.224eV) + -0.7799581E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.116E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.912E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.109E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.113E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367871E-01 ( 0.916eV) - 0.3086673E-01 ( 0.840eV) + 0.3367799E-01 ( 0.916eV) + 0.3086158E-01 ( 0.840eV) -0.1264934E-01 ( -0.344eV) -0.2736305E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228241E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0810 au, 25.6219 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9505 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.208101E+00 - main loop : 0.166014E+00 - epilogue : 0.114501E-01 - total : 0.385565E+00 - cputime/step: 0.830070E-01 ( 2 evalulations, 0 linesearches) + prologue : 0.104020E+00 + main loop : 0.192497E+00 + epilogue : 0.790095E-02 + total : 0.304418E+00 + cputime/step: 0.962485E-01 ( 2 evalulations, 0 linesearches) -Time spent doing total step - FFTs : 0.335145E-01 0.167572E-01 - dot products : 0.229459E-01 0.114730E-01 - geodesic : 0.000000E+00 0.000000E+00 - ffm_dgemm : 0.658990E-03 0.329495E-03 - fmf_dgemm : 0.163102E-02 0.815511E-03 - m_diagonalize : 0.891675E-04 0.445838E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.116558E-01 0.582790E-02 - local pseudopotentials : 0.208855E-03 0.104427E-03 - non-local pseudopotentials : 0.382264E-01 0.191132E-01 - hartree potentials : 0.920296E-02 0.460148E-02 - ion-ion interaction : 0.267982E-03 0.133991E-03 - structure factors : 0.363183E-02 0.181592E-02 - phase factors : 0.181198E-04 0.905991E-05 - masking and packing : 0.104174E-01 0.520870E-02 - queue fft : 0.124288E-01 0.621438E-02 - queue fft (serial) : 0.701778E-02 0.350889E-02 - queue fft (message passing): 0.496856E-02 0.248428E-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 +Time spent doing total step percent + total time : 0.304968E+00 0.152484E+00 100.0 % + i/o time : 0.250063E-01 0.125031E-01 8.2 % + FFTs : 0.546102E-01 0.273051E-01 17.9 % + dot products : 0.114000E-01 0.569999E-02 3.7 % + ffm_dgemm : 0.603914E-03 0.301957E-03 0.2 % + fmf_dgemm : 0.135803E-02 0.679016E-03 0.4 % + m_diagonalize : 0.120161E-03 0.600805E-04 0.0 % + exchange correlation : 0.133729E-01 0.668645E-02 4.4 % + local pseudopotentials : 0.424147E-03 0.212073E-03 0.1 % + non-local pseudopotentials : 0.527902E-01 0.263951E-01 17.3 % + hartree potentials : 0.369072E-03 0.184536E-03 0.1 % + ion-ion interaction : 0.349045E-03 0.174522E-03 0.1 % + structure factors : 0.108608E-01 0.543040E-02 3.6 % + phase factors : 0.786681E-05 0.393341E-05 0.0 % + masking and packing : 0.132276E-01 0.661381E-02 4.3 % + queue fft : 0.202923E-01 0.101461E-01 6.7 % + queue fft (serial) : 0.121774E-01 0.608870E-02 4.0 % + queue fft (message passing): 0.737538E-02 0.368769E-02 2.4 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:46 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:14 2015 <<< - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -3475,7 +3500,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -3486,15 +3511,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:46 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:14 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -3502,7 +3529,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -3510,7 +3537,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -3519,7 +3546,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -3531,10 +3558,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -3548,15 +3575,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient @@ -3574,30 +3601,30 @@ Time spent doing total step ======= Kohn-Sham scf iteration (potential) ======== - >>> ITERATION STARTED AT Tue Oct 26 15:07:46 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:14 2015 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- - 1 -0.2254228238E+02 -0.44430E-10 0.18068E-13 0.34981E-09 + 1 -0.2254228241E+02 -0.44107E-10 0.17886E-13 0.34685E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:46 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:15 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114774683E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391264088E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037780E+01 ( -0.82101E+00/electron) + total energy : -0.2254228241E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774526E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264105E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037785E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957684E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055676244E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895367185E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782528176E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328238022E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394467E+01 + kinetic (planewave) : 0.1104957612E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676451E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895369775E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528210E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238012E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394488E+01 orbital energies: -0.2521700E+00 ( -6.862eV) @@ -3606,96 +3633,94 @@ Time spent doing total step -0.3946206E+00 ( -10.738eV) -0.3947237E+00 ( -10.741eV) -0.6150264E+00 ( -16.736eV) - -0.7799582E+00 ( -21.224eV) + -0.7799581E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.102E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.807E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.105E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.101E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367869E-01 ( 0.916eV) - 0.3086668E-01 ( 0.840eV) + 0.3367797E-01 ( 0.916eV) + 0.3086153E-01 ( 0.840eV) -0.1264938E-01 ( -0.344eV) -0.2736305E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228241E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0810 au, 25.6219 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9505 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.207626E+00 - main loop : 0.150304E+00 - epilogue : 0.114889E-01 - total : 0.369419E+00 - cputime/step: 0.751520E-01 ( 2 evalulations, 0 linesearches) + prologue : 0.102467E+00 + main loop : 0.187362E+00 + epilogue : 0.645280E-02 + total : 0.296282E+00 + cputime/step: 0.936811E-01 ( 2 evalulations, 0 linesearches) -Time spent doing total step - FFTs : 0.321116E-01 0.160558E-01 - dot products : 0.117930E-01 0.589648E-02 - geodesic : 0.000000E+00 0.000000E+00 - ffm_dgemm : 0.658752E-03 0.329376E-03 - fmf_dgemm : 0.163484E-02 0.817418E-03 - m_diagonalize : 0.932207E-04 0.466103E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.899696E-02 0.449848E-02 - local pseudopotentials : 0.206947E-03 0.103474E-03 - non-local pseudopotentials : 0.346065E-01 0.173032E-01 - hartree potentials : 0.303030E-03 0.151515E-03 - ion-ion interaction : 0.271797E-03 0.135899E-03 - structure factors : 0.366068E-02 0.183034E-02 - phase factors : 0.188341E-04 0.941703E-05 - masking and packing : 0.102200E-01 0.510999E-02 - queue fft : 0.124302E-01 0.621510E-02 - queue fft (serial) : 0.707858E-02 0.353929E-02 - queue fft (message passing): 0.492253E-02 0.246127E-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 +Time spent doing total step percent + total time : 0.296891E+00 0.148445E+00 100.0 % + i/o time : 0.211909E-01 0.105954E-01 7.1 % + FFTs : 0.550086E-01 0.275043E-01 18.5 % + dot products : 0.106156E-01 0.530779E-02 3.6 % + ffm_dgemm : 0.577213E-03 0.288607E-03 0.2 % + fmf_dgemm : 0.135088E-02 0.675440E-03 0.5 % + m_diagonalize : 0.112771E-03 0.563855E-04 0.0 % + exchange correlation : 0.133090E-01 0.665450E-02 4.5 % + local pseudopotentials : 0.336885E-03 0.168443E-03 0.1 % + non-local pseudopotentials : 0.501573E-01 0.250787E-01 16.9 % + hartree potentials : 0.355959E-03 0.177979E-03 0.1 % + ion-ion interaction : 0.337124E-03 0.168562E-03 0.1 % + structure factors : 0.103763E-01 0.518816E-02 3.5 % + phase factors : 0.691314E-05 0.345657E-05 0.0 % + masking and packing : 0.127157E-01 0.635787E-02 4.3 % + queue fft : 0.196195E-01 0.980973E-02 6.6 % + queue fft (serial) : 0.120355E-01 0.601777E-02 4.1 % + queue fft (message passing): 0.694122E-02 0.347061E-02 2.3 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:46 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:15 2015 <<< - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -3706,7 +3731,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -3717,15 +3742,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:46 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:15 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -3733,7 +3760,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -3741,7 +3768,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -3750,7 +3777,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -3762,10 +3789,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -3779,15 +3806,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient @@ -3805,30 +3832,30 @@ Time spent doing total step ======= Kohn-Sham scf iteration (potential) ======== - >>> ITERATION STARTED AT Tue Oct 26 15:07:46 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:15 2015 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- - 1 -0.2254228238E+02 -0.14989E-10 0.61031E-14 0.68705E-10 + 1 -0.2254228241E+02 -0.14939E-10 0.60487E-14 0.68212E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:46 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:15 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114774785E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391264077E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037772E+01 ( -0.82101E+00/electron) + total energy : -0.2254228241E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774630E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264095E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037776E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957675E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055676226E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895367187E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782528155E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328238010E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394481E+01 + kinetic (planewave) : 0.1104957603E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676433E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895369776E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528189E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328238001E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394502E+01 orbital energies: -0.2521700E+00 ( -6.862eV) @@ -3837,96 +3864,94 @@ Time spent doing total step -0.3946206E+00 ( -10.738eV) -0.3947238E+00 ( -10.741eV) -0.6150264E+00 ( -16.736eV) - -0.7799582E+00 ( -21.224eV) + -0.7799581E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.920E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.725E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.101E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.923E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367870E-01 ( 0.916eV) - 0.3086668E-01 ( 0.840eV) + 0.3367798E-01 ( 0.916eV) + 0.3086155E-01 ( 0.840eV) -0.1264938E-01 ( -0.344eV) -0.2736306E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228241E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0810 au, 25.6219 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9505 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.216681E+00 - main loop : 0.139159E+00 - epilogue : 0.114300E-01 - total : 0.367270E+00 - cputime/step: 0.695795E-01 ( 2 evalulations, 0 linesearches) + prologue : 0.106040E+00 + main loop : 0.185387E+00 + epilogue : 0.662899E-02 + total : 0.298056E+00 + cputime/step: 0.926934E-01 ( 2 evalulations, 0 linesearches) -Time spent doing total step - FFTs : 0.322239E-01 0.161120E-01 - dot products : 0.120452E-01 0.602261E-02 - geodesic : 0.000000E+00 0.000000E+00 - ffm_dgemm : 0.658276E-03 0.329138E-03 - fmf_dgemm : 0.160694E-02 0.803471E-03 - m_diagonalize : 0.898818E-04 0.449409E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.891161E-02 0.445580E-02 - local pseudopotentials : 0.206947E-03 0.103474E-03 - non-local pseudopotentials : 0.343392E-01 0.171696E-01 - hartree potentials : 0.311852E-03 0.155926E-03 - ion-ion interaction : 0.275135E-03 0.137568E-03 - structure factors : 0.366974E-02 0.183487E-02 - phase factors : 0.190725E-04 0.953624E-05 - masking and packing : 0.102033E-01 0.510164E-02 - queue fft : 0.124958E-01 0.624788E-02 - queue fft (serial) : 0.701302E-02 0.350651E-02 - queue fft (message passing): 0.503937E-02 0.251969E-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 +Time spent doing total step percent + total time : 0.298647E+00 0.149323E+00 100.0 % + i/o time : 0.231059E-01 0.115529E-01 7.7 % + FFTs : 0.528435E-01 0.264218E-01 17.7 % + dot products : 0.105522E-01 0.527608E-02 3.5 % + ffm_dgemm : 0.579836E-03 0.289918E-03 0.2 % + fmf_dgemm : 0.137210E-02 0.686049E-03 0.5 % + m_diagonalize : 0.114918E-03 0.574589E-04 0.0 % + exchange correlation : 0.132599E-01 0.662994E-02 4.4 % + local pseudopotentials : 0.369072E-03 0.184536E-03 0.1 % + non-local pseudopotentials : 0.508821E-01 0.254411E-01 17.0 % + hartree potentials : 0.360012E-03 0.180006E-03 0.1 % + ion-ion interaction : 0.351906E-03 0.175953E-03 0.1 % + structure factors : 0.103491E-01 0.517457E-02 3.5 % + phase factors : 0.595946E-05 0.297973E-05 0.0 % + masking and packing : 0.123438E-01 0.617190E-02 4.1 % + queue fft : 0.203021E-01 0.101510E-01 6.8 % + queue fft (serial) : 0.121416E-01 0.607082E-02 4.1 % + queue fft (message passing): 0.741734E-02 0.370867E-02 2.5 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:46 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:15 2015 <<< - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -3937,7 +3962,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -3948,15 +3973,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:46 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:15 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -3964,7 +3991,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -3972,7 +3999,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -3981,7 +4008,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -3993,10 +4020,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -4010,15 +4037,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -4028,128 +4055,127 @@ Time spent doing total step ======= Projected Grassmann lmbfgs iteration ======= - >>> ITERATION STARTED AT Tue Oct 26 15:07:47 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:15 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2254228238E+02 -0.11788E-10 0.67014E-14 + 10 -0.2254228241E+02 -0.11660E-10 0.66213E-14 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:47 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:15 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114774894E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391264066E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037768E+01 ( -0.82101E+00/electron) + total energy : -0.2254228241E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774739E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264083E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037772E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957676E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055676221E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895367232E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782528133E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328238004E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394490E+01 + kinetic (planewave) : 0.1104957604E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676428E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895369821E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528167E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328237995E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394512E+01 orbital energies: -0.2521700E+00 ( -6.862eV) -0.2521786E+00 ( -6.862eV) - -0.3687099E+00 ( -10.033eV) + -0.3687098E+00 ( -10.033eV) -0.3946206E+00 ( -10.738eV) -0.3947238E+00 ( -10.741eV) - -0.6150265E+00 ( -16.736eV) - -0.7799582E+00 ( -21.224eV) + -0.6150264E+00 ( -16.736eV) + -0.7799581E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.839E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.659E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.978E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.854E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367869E-01 ( 0.916eV) - 0.3086663E-01 ( 0.840eV) + 0.3367797E-01 ( 0.916eV) + 0.3086151E-01 ( 0.840eV) -0.1264941E-01 ( -0.344eV) -0.2736307E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228241E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0810 au, 25.6219 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9505 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.209589E+00 - main loop : 0.135433E+00 - epilogue : 0.114410E-01 - total : 0.356463E+00 - cputime/step: 0.338582E-01 ( 4 evalulations, 1 linesearches) + prologue : 0.105035E+00 + main loop : 0.169578E+00 + epilogue : 0.658917E-02 + total : 0.281202E+00 + cputime/step: 0.423945E-01 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.159070E-01 0.397676E-02 - dot products : 0.106755E-01 0.266888E-02 - geodesic : 0.954032E-02 0.238508E-02 - ffm_dgemm : 0.956775E-03 0.239194E-03 - fmf_dgemm : 0.971555E-02 0.242889E-02 - m_diagonalize : 0.910749E-04 0.227687E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.149889E-01 0.374722E-02 - local pseudopotentials : 0.205994E-03 0.514984E-04 - non-local pseudopotentials : 0.246525E-01 0.616312E-02 - hartree potentials : 0.386000E-03 0.964999E-04 - ion-ion interaction : 0.252008E-03 0.630021E-04 - structure factors : 0.207639E-02 0.519097E-03 - phase factors : 0.181188E-04 0.452970E-05 - masking and packing : 0.818124E-02 0.204531E-02 - queue fft : 0.252521E-01 0.631302E-02 - queue fft (serial) : 0.145236E-01 0.363090E-02 - queue fft (message passing): 0.986321E-02 0.246580E-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 +Time spent doing total step percent + total time : 0.281835E+00 0.704588E-01 100.0 % + i/o time : 0.228114E-01 0.570285E-02 8.1 % + FFTs : 0.268473E-01 0.671184E-02 9.5 % + dot products : 0.838872E-02 0.209718E-02 3.0 % + geodesic : 0.770998E-02 0.192749E-02 2.7 % + ffm_dgemm : 0.102711E-02 0.256778E-03 0.4 % + fmf_dgemm : 0.833582E-02 0.208396E-02 3.0 % + m_diagonalize : 0.132083E-03 0.330207E-04 0.0 % + exchange correlation : 0.223179E-01 0.557947E-02 7.9 % + local pseudopotentials : 0.346899E-03 0.867248E-04 0.1 % + non-local pseudopotentials : 0.293927E-01 0.734818E-02 10.4 % + hartree potentials : 0.492572E-03 0.123143E-03 0.2 % + ion-ion interaction : 0.343084E-03 0.857711E-04 0.1 % + structure factors : 0.512499E-02 0.128125E-02 1.8 % + phase factors : 0.882049E-05 0.220512E-05 0.0 % + masking and packing : 0.109767E-01 0.274417E-02 3.9 % + queue fft : 0.414734E-01 0.103683E-01 14.7 % + queue fft (serial) : 0.246318E-01 0.615796E-02 8.7 % + queue fft (message passing): 0.152202E-01 0.380506E-02 5.4 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:47 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:15 2015 <<< - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -4160,7 +4186,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -4171,15 +4197,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:47 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:15 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -4187,7 +4215,7 @@ Time spent doing total step exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -4195,7 +4223,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -4204,7 +4232,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -4216,10 +4244,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -4233,15 +4261,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -4251,128 +4279,127 @@ Time spent doing total step ============= Stiefel lmbfgs iteration ============= - >>> ITERATION STARTED AT Tue Oct 26 15:07:47 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:15 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2254228238E+02 -0.10093E-10 0.35338E-14 + 10 -0.2254228241E+02 -0.10019E-10 0.34963E-14 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:47 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:15 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2254228238E+02 ( -0.45085E+01/ion) - total orbital energy: -0.6114774917E+01 ( -0.87354E+00/electron) - hartree energy : 0.2391264064E+02 ( 0.34161E+01/electron) - exc-corr energy : -0.5747037767E+01 ( -0.82101E+00/electron) + total energy : -0.2254228241E+02 ( -0.45085E+01/ion) + total orbital energy: -0.6114774762E+01 ( -0.87354E+00/electron) + hartree energy : 0.2391264081E+02 ( 0.34161E+01/electron) + exc-corr energy : -0.5747037771E+01 ( -0.82101E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1104957672E+02 ( 0.15785E+01/electron) - V_local (planewave) : -0.6055676216E+02 ( -0.86510E+01/electron) - V_nl (planewave) : 0.2895367245E+01 ( 0.41362E+00/electron) - V_Coul (planewave) : 0.4782528128E+02 ( 0.68322E+01/electron) - V_xc. (planewave) : -0.7328238004E+01 ( -0.10469E+01/electron) - Virial Coefficient : -0.1553394494E+01 + kinetic (planewave) : 0.1104957600E+02 ( 0.15785E+01/electron) + V_local (planewave) : -0.6055676423E+02 ( -0.86510E+01/electron) + V_nl (planewave) : 0.2895369834E+01 ( 0.41362E+00/electron) + V_Coul (planewave) : 0.4782528162E+02 ( 0.68322E+01/electron) + V_xc. (planewave) : -0.7328237994E+01 ( -0.10469E+01/electron) + Virial Coefficient : -0.1553394516E+01 orbital energies: -0.2521700E+00 ( -6.862eV) -0.2521786E+00 ( -6.862eV) - -0.3687099E+00 ( -10.033eV) + -0.3687098E+00 ( -10.033eV) -0.3946206E+00 ( -10.738eV) -0.3947238E+00 ( -10.741eV) - -0.6150265E+00 ( -16.736eV) - -0.7799582E+00 ( -21.224eV) + -0.6150264E+00 ( -16.736eV) + -0.7799581E+00 ( -21.224eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.274E-01 (error=0.775E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.126E-01 (error=0.605E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.309E-01 (error=0.953E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.337E-01 (error=0.798E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.3367871E-01 ( 0.916eV) - 0.3086664E-01 ( 0.840eV) + 0.3367798E-01 ( 0.916eV) + 0.3086152E-01 ( 0.840eV) -0.1264941E-01 ( -0.344eV) -0.2736307E-01 ( -0.745eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2254228238E+02 + Total PSPW energy : -0.2254228241E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( -0.0001, 0.0000, 0.5341 ) -spin down ( -0.0001, 0.0000, 0.5341 ) - total ( -0.0001, 0.0000, 0.5341 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0001, -0.0000, -0.5341 ) +spin down ( -0.0001, -0.0000, -0.5341 ) + total ( -0.0001, -0.0000, -0.5341 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2066, -0.0502, -10.0788 ) au +mu = ( 0.2066, 0.0502, 10.0788 ) au |mu| = 10.0810 au, 25.6219 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0010, -0.0001, 0.7674 ) au +mu = ( 0.0010, 0.0001, -0.7674 ) au |mu| = 0.7674 au, 1.9505 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.207998E+00 - main loop : 0.136248E+00 - epilogue : 0.115249E-01 - total : 0.355771E+00 - cputime/step: 0.340620E-01 ( 4 evalulations, 1 linesearches) + prologue : 0.103040E+00 + main loop : 0.174621E+00 + epilogue : 0.757790E-02 + total : 0.285239E+00 + cputime/step: 0.436553E-01 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.164592E-01 0.411480E-02 - dot products : 0.101091E-01 0.252727E-02 - geodesic : 0.170588E-02 0.426471E-03 - ffm_dgemm : 0.805142E-03 0.201285E-03 - fmf_dgemm : 0.987815E-02 0.246954E-02 - m_diagonalize : 0.686646E-04 0.171661E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.148160E-01 0.370401E-02 - local pseudopotentials : 0.203848E-03 0.509620E-04 - non-local pseudopotentials : 0.240841E-01 0.602102E-02 - hartree potentials : 0.388861E-03 0.972152E-04 - ion-ion interaction : 0.381947E-03 0.954866E-04 - structure factors : 0.209212E-02 0.523031E-03 - phase factors : 0.181188E-04 0.452970E-05 - masking and packing : 0.833788E-02 0.208447E-02 - queue fft : 0.248804E-01 0.622010E-02 - queue fft (serial) : 0.140632E-01 0.351581E-02 - queue fft (message passing): 0.995763E-02 0.248941E-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 +Time spent doing total step percent + total time : 0.285759E+00 0.714397E-01 100.0 % + i/o time : 0.230191E-01 0.575477E-02 8.1 % + FFTs : 0.268688E-01 0.671720E-02 9.4 % + dot products : 0.787064E-02 0.196766E-02 2.8 % + geodesic : 0.173187E-02 0.432968E-03 0.6 % + ffm_dgemm : 0.755075E-03 0.188769E-03 0.3 % + fmf_dgemm : 0.823592E-02 0.205898E-02 2.9 % + m_diagonalize : 0.710477E-04 0.177619E-04 0.0 % + exchange correlation : 0.233448E-01 0.583619E-02 8.2 % + local pseudopotentials : 0.401974E-03 0.100493E-03 0.1 % + non-local pseudopotentials : 0.290041E-01 0.725102E-02 10.1 % + hartree potentials : 0.454903E-03 0.113726E-03 0.2 % + ion-ion interaction : 0.343084E-03 0.857711E-04 0.1 % + structure factors : 0.493926E-02 0.123481E-02 1.7 % + phase factors : 0.786681E-05 0.196670E-05 0.0 % + masking and packing : 0.112792E-01 0.281981E-02 3.9 % + queue fft : 0.450616E-01 0.112654E-01 15.8 % + queue fft (serial) : 0.276986E-01 0.692465E-02 9.7 % + queue fft (message passing): 0.159343E-01 0.398357E-02 5.6 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:47 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:16 2015 <<< - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -4383,7 +4410,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -4394,15 +4421,17 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:47 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:16 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -4410,7 +4439,7 @@ Time spent doing total step exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -4418,7 +4447,7 @@ Time spent doing total step number of non-local projections: 4 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -4427,7 +4456,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -4439,10 +4468,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -4456,15 +4485,15 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - ewald summation: cut radius= 6.37 and 1 - madelung= 1.76011888 + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + Ewald summation: cut radius= 6.37 and 1 + Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs=12.40700982) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -4474,31 +4503,31 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:47 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:16 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2265982652E+02 -0.13504E-05 0.31709E-03 - 20 -0.2265982820E+02 -0.83570E-07 0.20531E-07 + 10 -0.2265982653E+02 -0.13504E-05 0.31709E-03 + 20 -0.2265982822E+02 -0.83571E-07 0.20531E-07 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:48 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:17 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2265982820E+02 ( -0.45320E+01/ion) - total orbital energy: -0.6117914806E+01 ( -0.87399E+00/electron) - hartree energy : 0.2400685856E+02 ( 0.34296E+01/electron) - exc-corr energy : -0.5891632954E+01 ( -0.84166E+00/electron) + total energy : -0.2265982822E+02 ( -0.45320E+01/ion) + total orbital energy: -0.6117914658E+01 ( -0.87399E+00/electron) + hartree energy : 0.2400685871E+02 ( 0.34296E+01/electron) + exc-corr energy : -0.5891632944E+01 ( -0.84166E+00/electron) ion-ion energy : 0.5903932944E+01 ( 0.11808E+01/ion) - kinetic (planewave) : 0.1119277542E+02 ( 0.15990E+01/electron) - V_local (planewave) : -0.6075804375E+02 ( -0.86797E+01/electron) - V_nl (planewave) : 0.2886281575E+01 ( 0.41233E+00/electron) - V_Coul (planewave) : 0.4801371711E+02 ( 0.68591E+01/electron) - V_xc. (planewave) : -0.7452645167E+01 ( -0.10647E+01/electron) - Virial Coefficient : -0.1546594975E+01 + kinetic (planewave) : 0.1119277470E+02 ( 0.15990E+01/electron) + V_local (planewave) : -0.6075804578E+02 ( -0.86797E+01/electron) + V_nl (planewave) : 0.2886284153E+01 ( 0.41233E+00/electron) + V_Coul (planewave) : 0.4801371741E+02 ( 0.68591E+01/electron) + V_xc. (planewave) : -0.7452645141E+01 ( -0.10647E+01/electron) + Virial Coefficient : -0.1546594998E+01 orbital energies: -0.2516805E+00 ( -6.849eV) @@ -4507,96 +4536,97 @@ Time spent doing total step -0.3969146E+00 ( -10.801eV) -0.3971150E+00 ( -10.806eV) -0.6157263E+00 ( -16.755eV) - -0.7792280E+00 ( -21.204eV) + -0.7792279E+00 ( -21.204eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.307E-01 (error=0.985E-07) iterations 48( 28 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.167E-01 (error=0.970E-07) iterations 35( 11 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.259E-01 (error=0.546E-05) iterations 121( 33 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.258E-01 (error=0.844E-07) iterations 36( 2 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.266E-01 (error=0.901E-05) iterations 121( 60 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.265E-01 (error=0.983E-07) iterations 118( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.2702721E-01 ( 0.735eV) - 0.2583304E-01 ( 0.703eV) + 0.2652037E-01 ( 0.722eV) + 0.2583207E-01 ( 0.703eV) -0.1665206E-01 ( -0.453eV) -0.3069570E-01 ( -0.835eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2265982820E+02 + Total PSPW energy : -0.2265982822E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( 0.0000, 0.0000, 0.5345 ) -spin down ( 0.0000, 0.0000, 0.5345 ) - total ( 0.0000, 0.0000, 0.5345 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0000, 0.0000, -0.5345 ) +spin down ( -0.0000, 0.0000, -0.5345 ) + total ( -0.0000, 0.0000, -0.5345 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2062, -0.0500, -10.0847 ) au +mu = ( 0.2062, 0.0500, 10.0847 ) au |mu| = 10.0869 au, 25.6369 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0006, 0.0002, 0.7615 ) au +mu = ( 0.0006, -0.0002, -0.7615 ) au |mu| = 0.7615 au, 1.9355 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.210226E+00 - main loop : 0.178723E+01 - epilogue : 0.113411E-01 - total : 0.200879E+01 - cputime/step: 0.525655E-01 ( 34 evalulations, 15 linesearches) + prologue : 0.102269E+00 + main loop : 0.433264E+01 + epilogue : 0.647187E-02 + total : 0.444138E+01 + cputime/step: 0.127431E+00 ( 34 evalulations, 15 linesearches) -Time spent doing total step - FFTs : 0.498659E+00 0.146665E-01 - dot products : 0.162291E+00 0.477327E-02 - geodesic : 0.193817E+00 0.570049E-02 - ffm_dgemm : 0.144542E-01 0.425122E-03 - fmf_dgemm : 0.175938E+00 0.517465E-02 - m_diagonalize : 0.730268E-03 0.214785E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.378230E+00 0.111244E-01 - local pseudopotentials : 0.209093E-03 0.614980E-05 - non-local pseudopotentials : 0.372150E+00 0.109456E-01 - hartree potentials : 0.279379E-02 0.821703E-04 - ion-ion interaction : 0.515938E-03 0.151746E-04 - structure factors : 0.338085E-01 0.994367E-03 - phase factors : 0.197877E-04 0.581992E-06 - masking and packing : 0.913491E-01 0.268674E-02 - queue fft : 0.226466E+00 0.666075E-02 - queue fft (serial) : 0.123784E+00 0.364070E-02 - queue fft (message passing): 0.954861E-01 0.280842E-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 +Time spent doing total step percent + total time : 0.444239E+01 0.130659E+00 100.0 % + i/o time : 0.211515E-01 0.622104E-03 0.5 % + FFTs : 0.154441E+01 0.454239E-01 34.8 % + dot products : 0.285418E+00 0.839464E-02 6.4 % + geodesic : 0.169237E+00 0.497756E-02 3.8 % + ffm_dgemm : 0.119152E-01 0.350448E-03 0.3 % + fmf_dgemm : 0.156084E+00 0.459071E-02 3.5 % + m_diagonalize : 0.812045E-03 0.238837E-04 0.0 % + exchange correlation : 0.480500E+00 0.141323E-01 10.8 % + local pseudopotentials : 0.364065E-03 0.107078E-04 0.0 % + non-local pseudopotentials : 0.135316E+01 0.397987E-01 30.5 % + hartree potentials : 0.314306E-02 0.924430E-04 0.1 % + ion-ion interaction : 0.692129E-03 0.203567E-04 0.0 % + structure factors : 0.276139E+00 0.812174E-02 6.2 % + phase factors : 0.715256E-05 0.210369E-06 0.0 % + masking and packing : 0.217702E+00 0.640301E-02 4.9 % + queue fft : 0.337343E+00 0.992185E-02 7.6 % + queue fft (serial) : 0.205941E+00 0.605710E-02 4.6 % + queue fft (message passing): 0.119609E+00 0.351790E-02 2.7 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:49 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:20 2015 <<< - Task times cpu: 2.0s wall: 2.0s + Task times cpu: 4.4s wall: 4.4s NWChem Input Module @@ -4607,7 +4637,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -4618,24 +4648,26 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:49 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:20 2015 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.vpp + Generated formatted_filename: ./C.vpp pseudopotential is not correctly formatted:Cl.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.vpp + Generated formatted_filename: ./Cl.vpp pseudopotential is not correctly formatted:H.vpp - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.vpp + Generated formatted_filename: ./H.vpp - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = aperiodic (version4) @@ -4643,7 +4675,7 @@ Time spent doing total step exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -4652,7 +4684,7 @@ Time spent doing total step aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -4662,7 +4694,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -4675,10 +4707,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -4692,13 +4724,13 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -4708,129 +4740,126 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:53 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:28 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2265842569E+02 -0.18935E-07 0.15172E-05 - 20 -0.2265842570E+02 -0.10098E-07 0.72351E-10 + 10 -0.2265842588E+02 -0.18938E-07 0.15168E-05 + 20 -0.2265842589E+02 -0.10097E-07 0.72330E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:54 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:29 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2265842570E+02 ( -0.45317E+01/ion) - total orbital energy: -0.6274063946E+01 ( -0.89629E+00/electron) - hartree energy : 0.3752700814E+02 ( 0.53610E+01/electron) - exc-corr energy : -0.5890998766E+01 ( -0.84157E+00/electron) + total energy : -0.2265842589E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274063298E+01 ( -0.89629E+00/electron) + hartree energy : 0.3752700892E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890998618E+01 ( -0.84157E+00/electron) ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) - kinetic (planewave) : 0.1118730207E+02 ( 0.15982E+01/electron) - V_local (planewave) : -0.8794979523E+02 ( -0.12564E+02/electron) - V_nl (planewave) : 0.2886247409E+01 ( 0.41232E+00/electron) - V_Coul (planewave) : 0.7505401628E+02 ( 0.10722E+02/electron) - V_xc. (planewave) : -0.7451834474E+01 ( -0.10645E+01/electron) - Virial Coefficient : -0.1560820107E+01 + kinetic (planewave) : 0.1118730159E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794979791E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886249439E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505401785E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451834270E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560820073E+01 orbital energies: - -0.2625959E+00 ( -7.146eV) - -0.2626244E+00 ( -7.146eV) + -0.2625960E+00 ( -7.146eV) + -0.2626245E+00 ( -7.146eV) -0.3777725E+00 ( -10.280eV) - -0.4081444E+00 ( -11.106eV) - -0.4083414E+00 ( -11.112eV) - -0.6272139E+00 ( -17.067eV) - -0.7903395E+00 ( -21.506eV) + -0.4081442E+00 ( -11.106eV) + -0.4083411E+00 ( -11.112eV) + -0.6272137E+00 ( -17.067eV) + -0.7903396E+00 ( -21.506eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.424E-01 (error=0.969E-07) iterations 16( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.273E-01 (error=0.768E-07) iterations 19( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.144E-01 (error=0.830E-07) iterations 20( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.151E-01 (error=0.673E-07) iterations 20( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.1636275E-01 ( 0.445eV) - 0.1448812E-01 ( 0.394eV) - -0.2728769E-01 ( -0.743eV) - -0.4240083E-01 ( -1.154eV) + 0.1508737E-01 ( 0.411eV) + 0.1438906E-01 ( 0.392eV) + -0.2733433E-01 ( -0.744eV) + -0.4244802E-01 ( -1.155eV) - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2265842570E+02 + Total PSPW energy : -0.2265842589E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( 0.0000, 0.0000, 0.5357 ) -spin down ( 0.0000, 0.0000, 0.5357 ) - total ( 0.0000, 0.0000, 0.5357 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0000, 0.0000, -0.5356 ) +spin down ( -0.0000, 0.0000, -0.5356 ) + total ( -0.0000, 0.0000, -0.5356 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2059, -0.0500, -10.1007 ) au +mu = ( 0.2059, 0.0500, 10.1007 ) au |mu| = 10.1029 au, 25.6776 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0003, 0.0002, 0.7455 ) au +mu = ( 0.0003, -0.0002, -0.7455 ) au |mu| = 0.7455 au, 1.8948 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.429590E+01 - main loop : 0.145240E+01 - epilogue : 0.117791E-01 - total : 0.576008E+01 - cputime/step: 0.558616E-01 ( 26 evalulations, 11 linesearches) + prologue : 0.782829E+01 + main loop : 0.193116E+01 + epilogue : 0.756502E-02 + total : 0.976701E+01 + cputime/step: 0.742754E-01 ( 26 evalulations, 11 linesearches) -Time spent doing total step - FFTs : 0.543735E+00 0.209129E-01 - dot products : 0.100754E+00 0.387517E-02 - geodesic : 0.139937E+00 0.538218E-02 - ffm_dgemm : 0.101412E-01 0.390045E-03 - fmf_dgemm : 0.127698E+00 0.491146E-02 - m_diagonalize : 0.583398E-03 0.224384E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311945E+00 0.119979E-01 - local pseudopotentials : 0.174932E-01 0.672817E-03 - non-local pseudopotentials : 0.211582E+00 0.813777E-02 - hartree potentials : 0.000000E+00 0.000000E+00 - ion-ion interaction : 0.000000E+00 0.000000E+00 - structure factors : 0.185683E-01 0.714165E-03 - phase factors : 0.228872E-04 0.880276E-06 - masking and packing : 0.574570E-01 0.220988E-02 - queue fft : 0.167655E+00 0.644827E-02 - queue fft (serial) : 0.936982E-01 0.360378E-02 - queue fft (message passing): 0.682054E-01 0.262329E-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 +Time spent doing total step percent + total time : 0.976757E+01 0.375676E+00 100.0 % + i/o time : 0.766485E+01 0.294802E+00 78.5 % + FFTs : 0.801042E+00 0.308093E-01 8.2 % + dot products : 0.749775E-01 0.288375E-02 0.8 % + geodesic : 0.128273E+00 0.493360E-02 1.3 % + ffm_dgemm : 0.103705E-01 0.398866E-03 0.1 % + fmf_dgemm : 0.116991E+00 0.449966E-02 1.2 % + m_diagonalize : 0.764363E-03 0.293986E-04 0.0 % + exchange correlation : 0.371927E+00 0.143049E-01 3.8 % + local pseudopotentials : 0.340819E-01 0.131084E-02 0.3 % + non-local pseudopotentials : 0.275556E+00 0.105983E-01 2.8 % + structure factors : 0.492813E-01 0.189543E-02 0.5 % + phase factors : 0.905891E-05 0.348419E-06 0.0 % + masking and packing : 0.656385E-01 0.252456E-02 0.7 % + queue fft : 0.262131E+00 0.100820E-01 2.7 % + queue fft (serial) : 0.158775E+00 0.610672E-02 1.6 % + queue fft (message passing): 0.939610E-01 0.361388E-02 1.0 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:55 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:30 2015 <<< - Task times cpu: 5.6s wall: 5.8s + Task times cpu: 9.8s wall: 9.8s NWChem Input Module @@ -4841,7 +4870,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -4852,23 +4881,25 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:55 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:30 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs initializing pspw_APC data structure ------------------------------------ nga, ngs: 3 15 - Gc : 2.50000000000000 - APC gamma: 1 0.600000000000000 - APC gamma: 2 0.900000000000000 - APC gamma: 3 1.35000000000000 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = aperiodic (version4) @@ -4876,7 +4907,7 @@ Time spent doing total step exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -4885,7 +4916,7 @@ Time spent doing total step aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -4895,7 +4926,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -4908,10 +4939,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -4925,13 +4956,13 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -4941,83 +4972,93 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:55 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:30 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2265842570E+02 -0.35003E-08 0.38355E-11 + 10 -0.2265842589E+02 -0.35013E-08 0.38351E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:55 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:30 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2265842570E+02 ( -0.45317E+01/ion) - total orbital energy: -0.6274065426E+01 ( -0.89630E+00/electron) - hartree energy : 0.3752700639E+02 ( 0.53610E+01/electron) - exc-corr energy : -0.5890997718E+01 ( -0.84157E+00/electron) + total energy : -0.2265842589E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274064810E+01 ( -0.89629E+00/electron) + hartree energy : 0.3752700713E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890997565E+01 ( -0.84157E+00/electron) ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) - kinetic (planewave) : 0.1118729754E+02 ( 0.15982E+01/electron) - V_local (planewave) : -0.8794978937E+02 ( -0.12564E+02/electron) - V_nl (planewave) : 0.2886246773E+01 ( 0.41232E+00/electron) - V_Coul (planewave) : 0.7505401277E+02 ( 0.10722E+02/electron) - V_xc. (planewave) : -0.7451833148E+01 ( -0.10645E+01/electron) - Virial Coefficient : -0.1560820467E+01 + kinetic (planewave) : 0.1118729705E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794979200E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886248809E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505401427E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451832937E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560820436E+01 orbital energies: - -0.2625964E+00 ( -7.146eV) - -0.2626250E+00 ( -7.146eV) + -0.2625966E+00 ( -7.146eV) + -0.2626251E+00 ( -7.146eV) -0.3777728E+00 ( -10.280eV) - -0.4081440E+00 ( -11.106eV) - -0.4083410E+00 ( -11.112eV) - -0.6272138E+00 ( -17.067eV) + -0.4081438E+00 ( -11.106eV) + -0.4083407E+00 ( -11.112eV) + -0.6272136E+00 ( -17.067eV) -0.7903398E+00 ( -21.506eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.424E-01 (error=0.448E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.273E-01 (error=0.328E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.144E-01 (error=0.333E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.151E-01 (error=0.252E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.1636270E-01 ( 0.445eV) - 0.1448785E-01 ( 0.394eV) - -0.2728758E-01 ( -0.743eV) - -0.4240110E-01 ( -1.154eV) + 0.1508714E-01 ( 0.411eV) + 0.1438879E-01 ( 0.392eV) + -0.2733422E-01 ( -0.744eV) + -0.4244829E-01 ( -1.155eV) -== C.psp1 expansion coefficients == +== C.psp1 expansion coefficients == ATOM S P D F -C : 0.68658E+00 -0.40340E-02 +C : 0.68653E+00 0.19338E+01 -== Cl.psp1 expansion coefficients == +== Cl.psp1 expansion coefficients == ATOM S P D F -Cl : 0.41128E+00 -0.72121E-03 +Cl : 0.41111E+00 0.98027E+00 -== H.psp1 expansion coefficients == +== H.psp1 expansion coefficients == ATOM S P D F -H : 0.12780E+01 +H : 0.12785E+01 atomic orbitals are not correctly formatted:C.aorb - Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.aorb + Generated formatted atomic orbitals, filename: ./C.aorb atomic orbitals are not correctly formatted:Cl.aorb - Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Cl.aorb + Generated formatted atomic orbitals, filename: ./Cl.aorb atomic orbitals are not correctly formatted:H.aorb - Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/H.aorb + Generated formatted atomic orbitals, filename: ./H.aorb + + Generated formatted atomic orbitals, filename: ./C.aorb + + Generated formatted atomic orbitals, filename: ./Cl.aorb + + Generated formatted atomic orbitals, filename: ./H.aorb @@ -5028,7 +5069,7 @@ H : 0.12780E+01 ** (Virtual Orbitals) ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Oct 26 15:07 ** + ** Wed Sep 30 13:42 ** ** ** ************************************************************* @@ -5038,11 +5079,18 @@ H : 0.12780E+01 5 -C 0.000000 0.000000 1.141269 -Cl 0.000000 0.000000 -0.664540 -H -0.588356 0.850753 1.483189 -H -0.442596 -0.934908 1.483189 -H 1.030952 0.084155 1.483189 +C -0.000000 0.000000 -1.141269 +Cl -0.000000 0.000000 0.664540 +H -0.588356 -0.850753 -1.483189 +H -0.442596 0.934908 -1.483189 +H 1.030952 -0.084155 -1.483189 + + +== Atomic Orbital Expansion == + + C nodamping + Cl nodamping + H nodamping ===================================================== @@ -5056,137 +5104,137 @@ H 1.030952 0.084155 1.483189 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32051E+00 E=-0.42401E-01 ( -1.154eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32002E+00 E=-0.42448E-01 ( -1.155eV) NO ATOM L POPULATION - s - 1 C 0 0.02160 0.14698 - px py pz - 1 C 1 0.21787 -0.00007 0.00020 0.46677 - s - 2 Cl 0 0.00564 -0.07511 - px py pz - 2 Cl 1 0.27284 0.00004 -0.00011 0.52235 - s - 3 H 0 0.16021 -0.40027 - s - 4 H 0 0.16074 -0.40092 - s - 5 H 0 0.16109 -0.40136 + s + 1 C 0 0.02158 0.14689 + px pz py + 1 C 1 0.21783 -0.00007 -0.46672 -0.00020 + s + 2 Cl 0 0.00563 -0.07504 + px pz py + 2 Cl 1 0.27258 0.00004 -0.52209 0.00011 + s + 3 H 0 0.16032 -0.40040 + s + 4 H 0 0.16085 -0.40106 + s + 5 H 0 0.16121 -0.40151 === DISTRIBUTION === - 1(C ) 0.2395 2(Cl ) 0.2785 3(H ) 0.1602 4(H ) 0.1607 - 5(H ) 0.1611 + 1(C ) 0.2394 2(Cl ) 0.2782 3(H ) 0.1603 4(H ) 0.1608 + 5(H ) 0.1612 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.5093 0.4907 0.0000 0.0000 + 0.5096 0.4904 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20947E+00 E=-0.27288E-01 ( -0.743eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20941E+00 E=-0.27334E-01 ( -0.744eV) NO ATOM L POPULATION - s - 1 C 0 0.02297 -0.15154 - px py pz - 1 C 1 0.64789 0.00019 0.00020 -0.80492 - s - 2 Cl 0 0.00628 0.07922 - px py pz - 2 Cl 1 0.25077 -0.00010 -0.00005 -0.50077 - s - 3 H 0 0.02396 -0.15481 - s - 4 H 0 0.02410 -0.15524 - s - 5 H 0 0.02403 -0.15503 + s + 1 C 0 0.02304 -0.15180 + px pz py + 1 C 1 0.64792 0.00019 0.80493 -0.00020 + s + 2 Cl 0 0.00630 0.07936 + px pz py + 2 Cl 1 0.25157 -0.00010 0.50157 0.00005 + s + 3 H 0 0.02366 -0.15381 + s + 4 H 0 0.02379 -0.15424 + s + 5 H 0 0.02372 -0.15402 === DISTRIBUTION === - 1(C ) 0.6709 2(Cl ) 0.2570 3(H ) 0.0240 4(H ) 0.0241 - 5(H ) 0.0240 + 1(C ) 0.6710 2(Cl ) 0.2579 3(H ) 0.0237 4(H ) 0.0238 + 5(H ) 0.0237 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.1013 0.8987 0.0000 0.0000 + 0.1005 0.8995 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45275E-01 E= 0.14488E-01 ( 0.394eV) +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45016E-01 E= 0.14389E-01 ( 0.392eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00031 - px py pz - 1 C 1 0.00927 -0.09198 -0.02425 -0.01495 - s - 2 Cl 0 0.00000 -0.00204 - px py pz - 2 Cl 1 0.01418 0.11449 0.03137 0.00944 - s - 3 H 0 0.06310 0.25120 - s - 4 H 0 0.26050 0.51039 - s - 5 H 0 0.65294 -0.80805 + s + 1 C 0 0.00000 -0.00006 + px pz py + 1 C 1 0.00884 0.09104 -0.00716 -0.02239 + s + 2 Cl 0 0.00000 0.00188 + px pz py + 2 Cl 1 0.01418 -0.11633 0.00929 0.02374 + s + 3 H 0 0.09588 -0.30964 + s + 4 H 0 0.22476 -0.47409 + s + 5 H 0 0.65634 0.81015 === DISTRIBUTION === - 1(C ) 0.0093 2(Cl ) 0.0142 3(H ) 0.0631 4(H ) 0.2605 - 5(H ) 0.6529 + 1(C ) 0.0088 2(Cl ) 0.0142 3(H ) 0.0959 4(H ) 0.2248 + 5(H ) 0.6563 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.9765 0.0235 0.0000 0.0000 + 0.9770 0.0230 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.47462E-01 E= 0.16363E-01 ( 0.445eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.40388E-01 E= 0.15087E-01 ( 0.411eV) NO ATOM L POPULATION - s - 1 C 0 0.00127 -0.03563 - px py pz - 1 C 1 0.29058 -0.00392 -0.00067 0.53904 - s - 2 Cl 0 0.00120 0.03468 - px py pz - 2 Cl 1 0.01536 0.00577 -0.00592 -0.12367 - s - 3 H 0 0.28681 0.53555 - s - 4 H 0 0.20807 0.45614 - s - 5 H 0 0.19671 0.44351 + s + 1 C 0 0.00000 -0.00056 + px pz py + 1 C 1 0.00055 -0.00020 0.00170 -0.02337 + s + 2 Cl 0 0.00000 -0.00029 + px pz py + 2 Cl 1 0.01321 0.02205 -0.00159 0.11278 + s + 3 H 0 0.55057 0.74201 + s + 4 H 0 0.42700 -0.65345 + s + 5 H 0 0.00867 -0.09309 === DISTRIBUTION === - 1(C ) 0.2919 2(Cl ) 0.0166 3(H ) 0.2868 4(H ) 0.2081 - 5(H ) 0.1967 + 1(C ) 0.0005 2(Cl ) 0.0132 3(H ) 0.5506 4(H ) 0.4270 + 5(H ) 0.0087 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.6941 0.3059 0.0000 0.0000 + 0.9862 0.0138 0.0000 0.0000 ======================================== @@ -5195,56 +5243,57 @@ NO ATOM L POPULATION NO ATOM SPIN TOTAL s p d f - 1 C UP 1.21145 0.04584 1.16561 - 1 C DOWN 1.21145 0.04584 1.16561 - 2 Cl UP 0.56628 0.01312 0.55316 - 2 Cl DOWN 0.56628 0.01312 0.55316 - 3 H UP 0.53409 0.53409 - 3 H DOWN 0.53409 0.53409 - 4 H UP 0.65340 0.65340 - 4 H DOWN 0.65340 0.65340 - 5 H UP 1.03477 1.03477 - 5 H DOWN 1.03477 1.03477 + 1 C UP 0.91976 0.04462 0.87514 + 1 C DOWN 0.91976 0.04462 0.87514 + 2 Cl UP 0.56347 0.01193 0.55154 + 2 Cl DOWN 0.56347 0.01193 0.55154 + 3 H UP 0.83043 0.83043 + 3 H DOWN 0.83043 0.83043 + 4 H UP 0.83640 0.83640 + 4 H DOWN 0.83640 0.83640 + 5 H UP 0.84993 0.84993 + 5 H DOWN 0.84993 0.84993 === TOTAL ANGULAR MOMENTUM POPULATION === SPIN s p d f - UP 57.03% 42.97% 0.00% 0.00% - UP 57.03% 42.97% 0.00% 0.00% - TOTAL 57.03% 42.97% 0.00% 0.00% + UP 64.33% 35.67% 0.00% 0.00% + UP 64.33% 35.67% 0.00% 0.00% + TOTAL 64.33% 35.67% 0.00% 0.00% + into mulliken DOS - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2265842570E+02 + Total PSPW energy : -0.2265842589E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( 0.0000, 0.0000, 0.5357 ) -spin down ( 0.0000, 0.0000, 0.5357 ) - total ( 0.0000, 0.0000, 0.5357 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0000, 0.0000, -0.5356 ) +spin down ( -0.0000, 0.0000, -0.5356 ) + total ( -0.0000, 0.0000, -0.5356 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2059, -0.0500, -10.1007 ) au +mu = ( 0.2059, 0.0500, 10.1007 ) au |mu| = 10.1029 au, 25.6776 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0003, 0.0002, 0.7455 ) au +mu = ( 0.0003, -0.0002, -0.7455 ) au |mu| = 0.7455 au, 1.8948 Debye @@ -5255,7 +5304,7 @@ mu = ( 0.0003, 0.0002, 0.7455 ) au ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Oct 26 15:07 ** + ** Wed Sep 30 13:42 ** ** ** ************************************************************* @@ -5265,11 +5314,18 @@ mu = ( 0.0003, 0.0002, 0.7455 ) au 5 -C 0.000000 0.000000 1.141269 -Cl 0.000000 0.000000 -0.664540 -H -0.588356 0.850753 1.483189 -H -0.442596 -0.934908 1.483189 -H 1.030952 0.084155 1.483189 +C -0.000000 0.000000 -1.141269 +Cl -0.000000 0.000000 0.664540 +H -0.588356 -0.850753 -1.483189 +H -0.442596 0.934908 -1.483189 +H 1.030952 -0.084155 -1.483189 + + +== Atomic Orbital Expansion == + + C nodamping + Cl nodamping + H nodamping ===================================================== @@ -5283,23 +5339,23 @@ H 1.030952 0.084155 1.483189 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90226E+00 E=-0.26260E+00 ( -7.146eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90225E+00 E=-0.26260E+00 ( -7.146eV) NO ATOM L POPULATION - s + s 1 C 0 0.00000 -0.00004 - px py pz - 1 C 1 0.02494 -0.02052 0.15660 -0.00001 - s + px pz py + 1 C 1 0.02495 -0.02056 0.00001 -0.15660 + s 2 Cl 0 0.00000 0.00001 - px py pz - 2 Cl 1 0.93260 0.12516 -0.95757 0.00003 - s - 3 H 0 0.02239 -0.14962 - s - 4 H 0 0.02001 0.14144 - s - 5 H 0 0.00007 0.00816 + px pz py + 2 Cl 1 0.93260 0.12540 -0.00003 0.95753 + s + 3 H 0 0.02239 -0.14964 + s + 4 H 0 0.02000 0.14142 + s + 5 H 0 0.00007 0.00820 === DISTRIBUTION === @@ -5317,22 +5373,22 @@ NO ATOM L POPULATION ------------------------------------------------------------------------------ -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.90231E+00 E=-0.26262E+00 ( -7.146eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.90231E+00 E=-0.26263E+00 ( -7.146eV) NO ATOM L POPULATION - s + s 1 C 0 0.00000 0.00004 - px py pz - 1 C 1 0.02485 0.15631 0.02041 0.00005 - s + px pz py + 1 C 1 0.02485 0.15630 -0.00005 -0.02045 + s 2 Cl 0 0.00000 -0.00007 - px py pz - 2 Cl 1 0.93280 -0.95767 -0.12518 -0.00013 - s - 3 H 0 0.00591 0.07687 - s - 4 H 0 0.00829 0.09103 - s + px pz py + 2 Cl 1 0.93280 -0.95764 0.00013 0.12542 + s + 3 H 0 0.00590 0.07684 + s + 4 H 0 0.00829 0.09107 + s 5 H 0 0.02816 -0.16780 @@ -5354,19 +5410,19 @@ NO ATOM L POPULATION *** ORBITAL= 3*** SPIN=BOTH SUM= 0.11616E+01 E=-0.37777E+00 ( -10.280eV) NO ATOM L POPULATION - s + s 1 C 0 0.00063 0.02504 - px py pz - 1 C 1 0.36286 0.00018 -0.00029 -0.60238 - s + px pz py + 1 C 1 0.36286 0.00018 0.60238 0.00029 + s 2 Cl 0 0.01869 0.13672 - px py pz - 2 Cl 1 0.53138 -0.00004 -0.00011 0.72896 - s + px pz py + 2 Cl 1 0.53138 -0.00004 -0.72896 0.00011 + s 3 H 0 0.02887 0.16991 - s + s 4 H 0 0.02878 0.16964 - s + s 5 H 0 0.02880 0.16969 @@ -5388,25 +5444,25 @@ NO ATOM L POPULATION *** ORBITAL= 4*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40814E+00 ( -11.106eV) NO ATOM L POPULATION - s + s 1 C 0 0.00000 0.00005 - px py pz - 1 C 1 0.58495 0.13537 -0.75275 0.00018 - s + px pz py + 1 C 1 0.58495 0.13553 -0.00018 0.75272 + s 2 Cl 0 0.00000 -0.00003 - px py pz - 2 Cl 1 0.10311 0.05681 -0.31603 -0.00025 - s - 3 H 0 0.17226 0.41504 - s - 4 H 0 0.13776 -0.37115 - s - 5 H 0 0.00193 -0.04391 + px pz py + 2 Cl 1 0.10311 0.05688 0.00025 0.31602 + s + 3 H 0 0.17229 0.41508 + s + 4 H 0 0.13771 -0.37110 + s + 5 H 0 0.00194 -0.04400 === DISTRIBUTION === - 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1378 + 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1377 5(H ) 0.0019 @@ -5422,25 +5478,25 @@ NO ATOM L POPULATION *** ORBITAL= 5*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40834E+00 ( -11.112eV) NO ATOM L POPULATION - s + s 1 C 0 0.00000 0.00000 - px py pz - 1 C 1 0.58518 -0.75290 -0.13535 -0.00006 - s - 2 Cl 0 0.00000 0.00001 - px py pz - 2 Cl 1 0.10294 -0.31578 -0.05677 0.00010 - s - 3 H 0 0.03568 -0.18890 - s - 4 H 0 0.07026 -0.26506 - s - 5 H 0 0.20594 0.45381 + px pz py + 1 C 1 0.58518 0.75287 -0.00006 -0.13551 + s + 2 Cl 0 0.00000 -0.00001 + px pz py + 2 Cl 1 0.10294 0.31577 0.00010 -0.05684 + s + 3 H 0 0.03565 0.18881 + s + 4 H 0 0.07030 0.26514 + s + 5 H 0 0.20594 -0.45380 === DISTRIBUTION === - 1(C ) 0.5852 2(Cl ) 0.1029 3(H ) 0.0357 4(H ) 0.0703 + 1(C ) 0.5852 2(Cl ) 0.1029 3(H ) 0.0356 4(H ) 0.0703 5(H ) 0.2059 @@ -5456,19 +5512,19 @@ NO ATOM L POPULATION *** ORBITAL= 6*** SPIN=BOTH SUM= 0.18504E+01 E=-0.62721E+00 ( -17.067eV) NO ATOM L POPULATION - s + s 1 C 0 0.30410 0.55146 - px py pz - 1 C 1 0.06641 -0.00003 0.00003 -0.25770 - s + px pz py + 1 C 1 0.06641 -0.00003 0.25769 -0.00003 + s 2 Cl 0 0.09449 -0.30739 - px py pz - 2 Cl 1 0.06886 0.00004 0.00000 -0.26242 - s + px pz py + 2 Cl 1 0.06886 0.00004 0.26242 -0.00000 + s 3 H 0 0.15534 0.39413 - s + s 4 H 0 0.15539 0.39420 - s + s 5 H 0 0.15540 0.39421 @@ -5490,19 +5546,19 @@ NO ATOM L POPULATION *** ORBITAL= 7*** SPIN=BOTH SUM= 0.17797E+01 E=-0.79034E+00 ( -21.506eV) NO ATOM L POPULATION - s + s 1 C 0 0.21565 -0.46438 - px py pz - 1 C 1 0.07884 0.00001 -0.00002 -0.28079 - s + px pz py + 1 C 1 0.07884 0.00001 0.28079 0.00002 + s 2 Cl 0 0.44753 -0.66898 - px py pz - 2 Cl 1 0.03895 0.00002 -0.00001 0.19735 - s + px pz py + 2 Cl 1 0.03895 0.00002 -0.19735 0.00001 + s 3 H 0 0.07300 -0.27018 - s + s 4 H 0 0.07302 -0.27022 - s + s 5 H 0 0.07301 -0.27021 @@ -5543,6 +5599,7 @@ NO ATOM SPIN TOTAL s p d f UP 36.59% 63.41% 0.00% 0.00% UP 36.59% 63.41% 0.00% 0.00% TOTAL 36.59% 63.41% 0.00% 0.00% + into mulliken DOS ************************************************************* ** ** @@ -5556,10 +5613,10 @@ NO ATOM SPIN TOTAL s p d f pspw_APC data structure ----------------------- nga, ngs: 3 15 - Gc : 2.50000000000000 - APC gamma: 1 0.600000000000000 - APC gamma: 2 0.900000000000000 - APC gamma: 3 1.35000000000000 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 charge analysis on each atom ---------------------------- @@ -5588,64 +5645,57 @@ NO ATOM SPIN TOTAL s p d f === Electric Field at Atoms === - 1 C Atomic Electric Field =( 0.00064 -0.00028 0.10114 ) - (ion) =( 0.00000 0.00000 0.37896 ) - (electronic) =( 0.00064 -0.00028 -0.27783 ) - 2 Cl Atomic Electric Field =( -0.00027 0.00006 -0.05527 ) - (ion) =( 0.00000 0.00000 -0.47668 ) - (electronic) =( -0.00027 0.00006 0.42142 ) - 3 H Atomic Electric Field =( -0.02432 0.02419 -0.00739 ) - (ion) =( -0.68078 0.98439 0.60698 ) - (electronic) =( 0.65645 -0.96020 -0.61437 ) - 4 H Atomic Electric Field =( -0.01735 -0.02923 -0.00750 ) - (ion) =( -0.51212 -1.08176 0.60698 ) - (electronic) =( 0.49476 1.05253 -0.61448 ) - 5 H Atomic Electric Field =( 0.03476 -0.00397 -0.00663 ) - (ion) =( 1.19289 0.09737 0.60698 ) - (electronic) =( -1.15813 -0.10134 -0.61361 ) + 1 C Atomic Electric Field =( 0.00064 0.00028 -0.07866 ) + (ion) =( 0.00000 -0.00000 -0.37896 ) + (electronic) =( 0.00064 0.00028 0.30030 ) + 2 Cl Atomic Electric Field =( -0.00027 -0.00006 0.05080 ) + (ion) =( 0.00000 -0.00000 0.47668 ) + (electronic) =( -0.00027 -0.00006 -0.42589 ) + 3 H Atomic Electric Field =( -0.02449 -0.02425 -0.01463 ) + (ion) =( -0.68078 -0.98439 -0.60698 ) + (electronic) =( 0.65629 0.96014 0.59235 ) + 4 H Atomic Electric Field =( -0.01744 0.02929 -0.01453 ) + (ion) =( -0.51212 1.08176 -0.60698 ) + (electronic) =( 0.49468 -1.05248 0.59245 ) + 5 H Atomic Electric Field =( 0.03487 0.00404 -0.01536 ) + (ion) =( 1.19289 -0.09737 -0.60698 ) + (electronic) =( -1.15803 0.10142 0.59162 ) - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.122238E+00 - main loop : 0.111296E+01 - epilogue : 0.626979E-01 - total : 0.129789E+01 - cputime/step: 0.278239E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.177628E+00 + main loop : 0.189100E+01 + epilogue : 0.825930E-01 + total : 0.215123E+01 + cputime/step: 0.472751E+00 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.887463E-01 0.221866E-01 - dot products : 0.490290E-01 0.122572E-01 - geodesic : 0.986814E-02 0.246704E-02 - ffm_dgemm : 0.940087E-03 0.235022E-03 - fmf_dgemm : 0.978875E-02 0.244719E-02 - m_diagonalize : 0.979890E-04 0.244973E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.526059E-01 0.131515E-01 - local pseudopotentials : 0.173180E-01 0.432950E-02 - non-local pseudopotentials : 0.332427E-01 0.831068E-02 - hartree potentials : 0.000000E+00 0.000000E+00 - ion-ion interaction : 0.000000E+00 0.000000E+00 - structure factors : 0.352554E-01 0.881385E-02 - phase factors : 0.598411E-04 0.149603E-04 - masking and packing : 0.204563E-01 0.511408E-02 - queue fft : 0.248573E-01 0.621432E-02 - queue fft (serial) : 0.140484E-01 0.351211E-02 - queue fft (message passing): 0.991854E-02 0.247964E-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 +Time spent doing total step percent + total time : 0.215185E+01 0.537962E+00 100.0 % + i/o time : 0.211892E-01 0.529730E-02 1.0 % + FFTs : 0.161904E+00 0.404760E-01 7.5 % + dot products : 0.119290E-01 0.298225E-02 0.6 % + geodesic : 0.107868E-01 0.269669E-02 0.5 % + ffm_dgemm : 0.810865E-03 0.202716E-03 0.0 % + fmf_dgemm : 0.107927E-01 0.269818E-02 0.5 % + m_diagonalize : 0.107048E-03 0.267620E-04 0.0 % + exchange correlation : 0.700815E-01 0.175204E-01 3.3 % + local pseudopotentials : 0.340672E-01 0.851679E-02 1.6 % + non-local pseudopotentials : 0.299871E-01 0.749677E-02 1.4 % + structure factors : 0.409745E-01 0.102436E-01 1.9 % + phase factors : 0.209798E-04 0.524496E-05 0.0 % + masking and packing : 0.269401E-01 0.673502E-02 1.3 % + queue fft : 0.425181E-01 0.106295E-01 2.0 % + queue fft (serial) : 0.249222E-01 0.623056E-02 1.2 % + queue fft (message passing): 0.162144E-01 0.405361E-02 0.8 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:56 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:32 2015 <<< - Task times cpu: 1.3s wall: 1.3s + Task times cpu: 2.2s wall: 2.2s NWChem Input Module @@ -5656,7 +5706,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -5667,23 +5717,25 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:56 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:32 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs initializing pspw_APC data structure ------------------------------------ nga, ngs: 3 15 - Gc : 2.50000000000000 - APC gamma: 1 0.600000000000000 - APC gamma: 2 0.900000000000000 - APC gamma: 3 1.35000000000000 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = aperiodic (version4) @@ -5691,7 +5743,7 @@ Time spent doing total step exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -5700,7 +5752,7 @@ Time spent doing total step aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -5710,7 +5762,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -5723,10 +5775,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -5740,13 +5792,13 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -5756,852 +5808,55 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:56 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:32 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2265842570E+02 -0.16133E-08 0.18748E-11 + 10 -0.2265842589E+02 -0.16140E-08 0.18765E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:56 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:32 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2265842570E+02 ( -0.45317E+01/ion) - total orbital energy: -0.6274067137E+01 ( -0.89630E+00/electron) - hartree energy : 0.3752700446E+02 ( 0.53610E+01/electron) - exc-corr energy : -0.5890996896E+01 ( -0.84157E+00/electron) + total energy : -0.2265842589E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274066552E+01 ( -0.89630E+00/electron) + hartree energy : 0.3752700517E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890996739E+01 ( -0.84157E+00/electron) ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) - kinetic (planewave) : 0.1118729455E+02 ( 0.15982E+01/electron) - V_local (planewave) : -0.8794978383E+02 ( -0.12564E+02/electron) - V_nl (planewave) : 0.2886245333E+01 ( 0.41232E+00/electron) - V_Coul (planewave) : 0.7505400892E+02 ( 0.10722E+02/electron) - V_xc. (planewave) : -0.7451832106E+01 ( -0.10645E+01/electron) - Virial Coefficient : -0.1560820769E+01 + kinetic (planewave) : 0.1118729404E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794978643E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886247377E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505401035E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451831890E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560820743E+01 orbital energies: - -0.2625968E+00 ( -7.146eV) - -0.2626254E+00 ( -7.146eV) - -0.3777730E+00 ( -10.280eV) - -0.4081438E+00 ( -11.106eV) - -0.4083408E+00 ( -11.112eV) - -0.6272138E+00 ( -17.067eV) - -0.7903400E+00 ( -21.506eV) - - -== Virtual Orbital Calculation == - - - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs - - virtual orbital energies: - 0.1636269E-01 ( 0.445eV) - 0.1448763E-01 ( 0.394eV) - -0.2728745E-01 ( -0.743eV) - -0.4240134E-01 ( -1.154eV) - - - - - - ************************************************************* - ** ** - ** PSPW Mulliken analysis ** - ** ** - ** (Virtual Orbitals) ** - ** Population analysis algorithm devloped by Ryoichi Kawai ** - ** ** - ** Tue Oct 26 15:07 ** - ** ** - ************************************************************* - - -== XYZ OUTPUT == - - - 5 - -C 0.000000 0.000000 1.141269 -Cl 0.000000 0.000000 -0.664540 -H -0.588356 0.850753 1.483189 -H -0.442596 -0.934908 1.483189 -H 1.030952 0.084155 1.483189 - - -== Kawai Expansion Coefficients == - -ATOM S P D F -C : 0.68658E+00 -0.40340E-02 -Cl : 0.41128E+00 -0.72121E-03 -H : 0.12780E+01 - - - ===================================================== - | POPULATION ANALYSIS OF VIRTUAL MOLECULAR ORBITALS | - ===================================================== - - -== Using Kawai projected atomic expansion == - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.31404E+07 E=-0.42401E-01 ( -1.154eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00027 - px py pz - 1 C 1 0.04300 -0.00021 0.00036 0.20735 - s - 2 Cl 0 0.00000 -0.00005 - px py pz - 2 Cl 1 0.95700 -0.00039 0.00005 0.97827 - s - 3 H 0 0.00000 -0.00002 - s - 4 H 0 0.00000 -0.00002 - s - 5 H 0 0.00000 -0.00002 - - -=== DISTRIBUTION === - - 1(C ) 0.0430 2(Cl ) 0.9570 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.22870E+07 E=-0.27287E-01 ( -0.743eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00009 - px py pz - 1 C 1 0.16697 -0.00004 0.00020 -0.40862 - s - 2 Cl 0 0.00000 0.00014 - px py pz - 2 Cl 1 0.83303 -0.00042 -0.00005 -0.91270 - s - 3 H 0 0.00000 0.00000 - s - 4 H 0 0.00000 0.00000 - s - 5 H 0 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(C ) 0.1670 2(Cl ) 0.8330 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.31544E+06 E= 0.14488E-01 ( 0.394eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00001 - px py pz - 1 C 1 0.48917 -0.67445 -0.18516 0.00089 - s - 2 Cl 0 0.00000 0.00001 - px py pz - 2 Cl 1 0.51083 -0.68850 -0.19181 0.00285 - s - 3 H 0 0.00000 0.00000 - s - 4 H 0 0.00000 0.00001 - s - 5 H 0 0.00000 -0.00002 - - -=== DISTRIBUTION === - - 1(C ) 0.4892 2(Cl ) 0.5108 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.56160E+05 E= 0.16363E-01 ( 0.445eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00070 - px py pz - 1 C 1 0.09216 -0.08101 0.09150 0.27790 - s - 2 Cl 0 0.00000 -0.00031 - px py pz - 2 Cl 1 0.90784 -0.08637 0.11794 0.94152 - s - 3 H 0 0.00000 0.00026 - s - 4 H 0 0.00000 0.00027 - s - 5 H 0 0.00000 0.00026 - - -=== DISTRIBUTION === - - 1(C ) 0.0922 2(Cl ) 0.9078 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - - ======================================== - | POPULATION ANALYSIS ON EACH ATOM | - ======================================== - - -NO ATOM SPIN TOTAL s p d f - 1 C UP 0.79130 0.00000 0.79130 - 1 C DOWN 0.79130 0.00000 0.79130 - 2 Cl UP 3.20870 0.00000 3.20870 - 2 Cl DOWN 3.20870 0.00000 3.20870 - 3 H UP 0.00000 0.00000 - 3 H DOWN 0.00000 0.00000 - 4 H UP 0.00000 0.00000 - 4 H DOWN 0.00000 0.00000 - 5 H UP 0.00000 0.00000 - 5 H DOWN 0.00000 0.00000 - - - -=== TOTAL ANGULAR MOMENTUM POPULATION === - - SPIN s p d f - UP 0.00% 100.00% 0.00% 0.00% - UP 0.00% 100.00% 0.00% 0.00% - TOTAL 0.00% 100.00% 0.00% 0.00% - - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs - - Total PSPW energy : -0.2265842570E+02 - - -=== Spin Contamination === - - = 0.00000000000000 - = 0.00000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.5357 ) -spin down ( 0.0000, 0.0000, 0.5357 ) - total ( 0.0000, 0.0000, 0.5357 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) - - -== Crystal Dipole == - -mu = ( 0.2059, -0.0500, -10.1007 ) au -|mu| = 10.1029 au, 25.6776 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0003, 0.0002, 0.7455 ) au -|mu| = 0.7455 au, 1.8948 Debye - - - - ************************************************************* - ** ** - ** PSPW Mulliken analysis ** - ** ** - ** Population analysis algorithm devloped by Ryoichi Kawai ** - ** ** - ** Tue Oct 26 15:07 ** - ** ** - ************************************************************* - - -== XYZ OUTPUT == - - - 5 - -C 0.000000 0.000000 1.141269 -Cl 0.000000 0.000000 -0.664540 -H -0.588356 0.850753 1.483189 -H -0.442596 -0.934908 1.483189 -H 1.030952 0.084155 1.483189 - - -== Kawai Expansion Coefficients == - -ATOM S P D F -C : 0.68658E+00 -0.40340E-02 -Cl : 0.41128E+00 -0.72121E-03 -H : 0.12780E+01 - - - ===================================================== - | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | - ===================================================== - - -== Using Kawai projected atomic expansion == - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.16389E+08 E=-0.26260E+00 ( -7.146eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00000 - px py pz - 1 C 1 0.00617 -0.01023 0.07785 0.00000 - s - 2 Cl 0 0.00000 0.00000 - px py pz - 2 Cl 1 0.99383 0.12927 -0.98850 -0.00015 - s - 3 H 0 0.00000 -0.00008 - s - 4 H 0 0.00000 0.00007 - s - 5 H 0 0.00000 0.00000 - - -=== DISTRIBUTION === - - 1(C ) 0.0062 2(Cl ) 0.9938 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.16395E+08 E=-0.26263E+00 ( -7.146eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00000 - px py pz - 1 C 1 0.00617 -0.07792 -0.01012 -0.00002 - s - 2 Cl 0 0.00000 0.00000 - px py pz - 2 Cl 1 0.99383 0.98851 0.12910 -0.00010 - s - 3 H 0 0.00000 -0.00004 - s - 4 H 0 0.00000 -0.00005 - s - 5 H 0 0.00000 0.00008 - - -=== DISTRIBUTION === - - 1(C ) 0.0062 2(Cl ) 0.9938 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.11098E+08 E=-0.37777E+00 ( -10.280eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00000 - px py pz - 1 C 1 0.05290 0.00014 -0.00009 -0.23000 - s - 2 Cl 0 0.00000 0.00002 - px py pz - 2 Cl 1 0.94710 -0.00035 0.00000 0.97319 - s - 3 H 0 0.00000 0.00007 - s - 4 H 0 0.00000 0.00007 - s - 5 H 0 0.00000 0.00007 - - -=== DISTRIBUTION === - - 1(C ) 0.0529 2(Cl ) 0.9471 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.23024E+07 E=-0.40814E+00 ( -11.106eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00000 - px py pz - 1 C 1 0.40508 -0.11303 0.62634 -0.00018 - s - 2 Cl 0 0.00000 0.00000 - px py pz - 2 Cl 1 0.59492 -0.13647 0.75914 0.00079 - s - 3 H 0 0.00000 -0.00046 - s - 4 H 0 0.00000 0.00041 - s - 5 H 0 0.00000 0.00005 - - -=== DISTRIBUTION === - - 1(C ) 0.4051 2(Cl ) 0.5949 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.23015E+07 E=-0.40834E+00 ( -11.112eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00000 - px py pz - 1 C 1 0.40677 -0.62781 -0.11236 -0.00014 - s - 2 Cl 0 0.00000 0.00000 - px py pz - 2 Cl 1 0.59323 -0.75805 -0.13634 0.00062 - s - 3 H 0 0.00000 -0.00021 - s - 4 H 0 0.00000 -0.00030 - s - 5 H 0 0.00000 0.00050 - - -=== DISTRIBUTION === - - 1(C ) 0.4068 2(Cl ) 0.5932 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.45303E+06 E=-0.62721E+00 ( -17.067eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00105 - px py pz - 1 C 1 0.08867 0.00140 0.00005 -0.29778 - s - 2 Cl 0 0.00000 -0.00031 - px py pz - 2 Cl 1 0.91132 0.00021 -0.00026 -0.95463 - s - 3 H 0 0.00000 0.00063 - s - 4 H 0 0.00000 0.00063 - s - 5 H 0 0.00000 0.00063 - - -=== DISTRIBUTION === - - 1(C ) 0.0887 2(Cl ) 0.9113 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 7*** SPIN=BOTH SUM= 0.34932E+06 E=-0.79034E+00 ( -21.506eV) - -NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00069 - px py pz - 1 C 1 0.06605 -0.00083 -0.00001 -0.25700 - s - 2 Cl 0 0.00000 -0.00045 - px py pz - 2 Cl 1 0.93395 0.00018 -0.00001 0.96641 - s - 3 H 0 0.00000 -0.00028 - s - 4 H 0 0.00000 -0.00028 - s - 5 H 0 0.00000 -0.00028 - - -=== DISTRIBUTION === - - 1(C ) 0.0660 2(Cl ) 0.9340 3(H ) 0.0000 4(H ) 0.0000 - 5(H ) 0.0000 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.0000 1.0000 0.0000 0.0000 - - - ======================================== - | POPULATION ANALYSIS ON EACH ATOM | - ======================================== - - -NO ATOM SPIN TOTAL s p d f - 1 C UP 1.03181 0.00000 1.03181 - 1 C DOWN 1.03181 0.00000 1.03181 - 2 Cl UP 5.96818 0.00000 5.96818 - 2 Cl DOWN 5.96818 0.00000 5.96818 - 3 H UP 0.00000 0.00000 - 3 H DOWN 0.00000 0.00000 - 4 H UP 0.00000 0.00000 - 4 H DOWN 0.00000 0.00000 - 5 H UP 0.00000 0.00000 - 5 H DOWN 0.00000 0.00000 - - - -=== TOTAL ANGULAR MOMENTUM POPULATION === - - SPIN s p d f - UP 0.00% 100.00% 0.00% 0.00% - UP 0.00% 100.00% 0.00% 0.00% - TOTAL 0.00% 100.00% 0.00% 0.00% - - ************************************************************* - ** ** - ** PSPW Atomic Point Charge (APC) Analysis ** - ** ** - ** Point charge analysis based on paper by P.E. Blochl ** - ** (J. Chem. Phys. vol 103, page 7422, 1995) ** - ** ** - ************************************************************* - - pspw_APC data structure - ----------------------- - nga, ngs: 3 15 - Gc : 2.50000000000000 - APC gamma: 1 0.600000000000000 - APC gamma: 2 0.900000000000000 - APC gamma: 3 1.35000000000000 - - charge analysis on each atom - ---------------------------- - - no atom Qelc Qion Qtotal - -- ---- ------- ------- ------- - 1 C -3.791 4.000 0.209 - 2 Cl -7.166 7.000 -0.166 - 3 H -1.014 1.000 -0.014 - 4 H -1.014 1.000 -0.014 - 5 H -1.014 1.000 -0.014 - Total Q -14.000 14.000 0.000 - - - gaussian coefficients of model density - -------------------------------------- - - no atom g=0.000 g=0.600 g=0.900 g=1.350 - -- ---- ------- ------- ------- ------- - 1 C 4.000 0.257 -0.930 -3.118 - 2 Cl 7.000 -3.847 8.967 -12.287 - 3 H 1.000 -0.983 1.106 -1.137 - 4 H 1.000 -0.984 1.108 -1.138 - 5 H 1.000 -0.987 1.114 -1.141 - - -=== Electric Field at Atoms === - - 1 C Atomic Electric Field =( 0.00064 -0.00028 0.10114 ) - (ion) =( 0.00000 0.00000 0.37896 ) - (electronic) =( 0.00064 -0.00028 -0.27783 ) - 2 Cl Atomic Electric Field =( -0.00027 0.00006 -0.05526 ) - (ion) =( 0.00000 0.00000 -0.47668 ) - (electronic) =( -0.00027 0.00006 0.42142 ) - 3 H Atomic Electric Field =( -0.02432 0.02419 -0.00739 ) - (ion) =( -0.68078 0.98439 0.60698 ) - (electronic) =( 0.65645 -0.96020 -0.61437 ) - 4 H Atomic Electric Field =( -0.01735 -0.02923 -0.00750 ) - (ion) =( -0.51212 -1.08176 0.60698 ) - (electronic) =( 0.49476 1.05253 -0.61448 ) - 5 H Atomic Electric Field =( 0.03476 -0.00397 -0.00663 ) - (ion) =( 1.19289 0.09737 0.60698 ) - (electronic) =( -1.15813 -0.10134 -0.61361 ) - - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs - - -== Timing == - -cputime in seconds - prologue : 0.112106E+00 - main loop : 0.240135E+00 - epilogue : 0.371909E-01 - total : 0.389432E+00 - cputime/step: 0.600337E-01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.882575E-01 0.220644E-01 - dot products : 0.120333E-01 0.300832E-02 - geodesic : 0.959706E-02 0.239927E-02 - ffm_dgemm : 0.947954E-03 0.236989E-03 - fmf_dgemm : 0.984954E-02 0.246239E-02 - m_diagonalize : 0.982265E-04 0.245566E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.513189E-01 0.128297E-01 - local pseudopotentials : 0.173180E-01 0.432950E-02 - non-local pseudopotentials : 0.237954E-01 0.594884E-02 - hartree potentials : 0.000000E+00 0.000000E+00 - ion-ion interaction : 0.000000E+00 0.000000E+00 - structure factors : 0.981352E-02 0.245338E-02 - phase factors : 0.526895E-04 0.131724E-04 - masking and packing : 0.129820E-01 0.324550E-02 - queue fft : 0.257292E-01 0.643229E-02 - queue fft (serial) : 0.140721E-01 0.351801E-02 - queue fft (message passing): 0.107783E-01 0.269456E-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 Tue Oct 26 15:07:56 2010 <<< - - Task times cpu: 0.4s wall: 0.4s - - - NWChem Input Module - ------------------- - - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:56 2010 <<< - ================ input data ======================== - - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs - - initializing pspw_APC data structure - ------------------------------------ - nga, ngs: 3 15 - Gc : 2.50000000000000 - APC gamma: 1 0.600000000000000 - APC gamma: 2 0.900000000000000 - APC gamma: 3 1.35000000000000 - - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert - parallel mapping : balanced - - options: - boundary conditions = aperiodic (version4) - electron spin = restricted - exchange-correlation = PBE96 (White and Bird) parameterization - - elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 - comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - aperiodic cutoff radius : 1.000 - cutoff = 0.800 0.850 0.850 - - 2: Cl core charge: 7.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - aperiodic cutoff radius : 1.000 - semicore corrections included : 1.300 (radius) 0.278 (charge) - cutoff = 1.340 1.450 1.450 - - 3: H core charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - aperiodic cutoff radius : 1.000 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - C : 1 Cl : 1 H : 3 - - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 20.000 0.000 0.000 > - a2=< 0.000 20.000 0.000 > - a3=< 0.000 0.000 20.000 > - reciprocal: b1=< 0.314 0.000 0.000 > - b2=< 0.000 0.314 0.000 > - b3=< 0.000 0.000 0.314 > - lattice: a= 20.000 b= 20.000 c= 20.000 - alpha= 90.000 beta= 90.000 gamma= 90.000 - omega= 8000.0 - - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:57 2010 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2265842570E+02 -0.11092E-08 0.10094E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:57 2010 <<< - - -== Summary Of Results == - - number of electrons: spin up= 7.00000 down= 7.00000 (real space) - - total energy : -0.2265842570E+02 ( -0.45317E+01/ion) - total orbital energy: -0.6274068653E+01 ( -0.89630E+00/electron) - hartree energy : 0.3752700276E+02 ( 0.53610E+01/electron) - exc-corr energy : -0.5890996219E+01 ( -0.84157E+00/electron) - ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) - - kinetic (planewave) : 0.1118729180E+02 ( 0.15982E+01/electron) - V_local (planewave) : -0.8794977924E+02 ( -0.12564E+02/electron) - V_nl (planewave) : 0.2886244505E+01 ( 0.41232E+00/electron) - V_Coul (planewave) : 0.7505400552E+02 ( 0.10722E+02/electron) - V_xc. (planewave) : -0.7451831248E+01 ( -0.10645E+01/electron) - Virial Coefficient : -0.1560821043E+01 - - orbital energies: - -0.2625971E+00 ( -7.146eV) - -0.2626256E+00 ( -7.146eV) - -0.3777732E+00 ( -10.280eV) - -0.4081437E+00 ( -11.106eV) - -0.4083407E+00 ( -11.112eV) - -0.6272138E+00 ( -17.067eV) + -0.2625970E+00 ( -7.146eV) + -0.2626255E+00 ( -7.146eV) + -0.3777731E+00 ( -10.280eV) + -0.4081436E+00 ( -11.106eV) + -0.4083405E+00 ( -11.112eV) + -0.6272136E+00 ( -17.067eV) -0.7903401E+00 ( -21.506eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.424E-01 (error=0.225E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.273E-01 (error=0.164E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.144E-01 (error=0.161E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.151E-01 (error=0.117E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.1636270E-01 ( 0.445eV) - 0.1448741E-01 ( 0.394eV) - -0.2728735E-01 ( -0.743eV) - -0.4240158E-01 ( -1.154eV) + 0.1508694E-01 ( 0.411eV) + 0.1438858E-01 ( 0.392eV) + -0.2733409E-01 ( -0.744eV) + -0.4244853E-01 ( -1.155eV) @@ -6614,7 +5869,7 @@ Time spent doing total step ** (Virtual Orbitals) ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Oct 26 15:07 ** + ** Wed Sep 30 13:42 ** ** ** ************************************************************* @@ -6624,11 +5879,19 @@ Time spent doing total step 5 -C 0.000000 0.000000 1.141269 -Cl 0.000000 0.000000 -0.664540 -H -0.588356 0.850753 1.483189 -H -0.442596 -0.934908 1.483189 -H 1.030952 0.084155 1.483189 +C -0.000000 0.000000 -1.141269 +Cl -0.000000 0.000000 0.664540 +H -0.588356 -0.850753 -1.483189 +H -0.442596 0.934908 -1.483189 +H 1.030952 -0.084155 -1.483189 + + +== Kawai Expansion Coefficients == + +ATOM S P D F +C : 0.68653E+00 0.19338E+01 +Cl : 0.41111E+00 0.98027E+00 +H : 0.12785E+01 ===================================================== @@ -6636,143 +5899,143 @@ H 1.030952 0.084155 1.483189 ===================================================== -== Using pseudoatomic orbital expansion == +== Using Kawai projected atomic expansion == ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32051E+00 E=-0.42402E-01 ( -1.154eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.24519E+01 E=-0.42449E-01 ( -1.155eV) NO ATOM L POPULATION - s - 1 C 0 0.02160 0.14698 - px py pz - 1 C 1 0.21787 -0.00007 0.00020 0.46676 - s - 2 Cl 0 0.00564 -0.07511 - px py pz - 2 Cl 1 0.27285 0.00004 -0.00011 0.52235 - s - 3 H 0 0.16021 -0.40027 - s - 4 H 0 0.16074 -0.40092 - s - 5 H 0 0.16109 -0.40136 + s + 1 C 0 0.09481 0.30791 + px pz py + 1 C 1 0.23860 0.00051 0.48846 0.00085 + s + 2 Cl 0 0.00306 -0.05528 + px pz py + 2 Cl 1 0.66204 0.00033 0.81366 0.00005 + s + 3 H 0 0.00050 -0.02234 + s + 4 H 0 0.00050 -0.02233 + s + 5 H 0 0.00050 -0.02231 === DISTRIBUTION === - 1(C ) 0.2395 2(Cl ) 0.2785 3(H ) 0.1602 4(H ) 0.1607 - 5(H ) 0.1611 + 1(C ) 0.3334 2(Cl ) 0.6651 3(H ) 0.0005 4(H ) 0.0005 + 5(H ) 0.0005 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.5093 0.4907 0.0000 0.0000 + 0.0994 0.9006 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20947E+00 E=-0.27287E-01 ( -0.743eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.27547E+01 E=-0.27334E-01 ( -0.744eV) NO ATOM L POPULATION - s - 1 C 0 0.02296 -0.15154 - px py pz - 1 C 1 0.64790 0.00019 0.00020 -0.80492 - s - 2 Cl 0 0.00628 0.07922 - px py pz - 2 Cl 1 0.25077 -0.00010 -0.00005 -0.50076 - s - 3 H 0 0.02396 -0.15480 - s - 4 H 0 0.02410 -0.15524 - s - 5 H 0 0.02403 -0.15503 + s + 1 C 0 0.00609 -0.07805 + px pz py + 1 C 1 0.60354 0.00006 -0.77688 0.00037 + s + 2 Cl 0 0.01537 0.12396 + px pz py + 2 Cl 1 0.37496 0.00028 -0.61234 -0.00003 + s + 3 H 0 0.00001 0.00337 + s + 4 H 0 0.00001 0.00344 + s + 5 H 0 0.00001 0.00354 === DISTRIBUTION === - 1(C ) 0.6709 2(Cl ) 0.2570 3(H ) 0.0240 4(H ) 0.0241 - 5(H ) 0.0240 + 1(C ) 0.6096 2(Cl ) 0.3903 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0000 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.1013 0.8987 0.0000 0.0000 + 0.0215 0.9785 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45275E-01 E= 0.14487E-01 ( 0.394eV) +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.75546E+00 E= 0.14389E-01 ( 0.392eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00031 - px py pz - 1 C 1 0.00927 -0.09198 -0.02425 -0.01492 - s - 2 Cl 0 0.00000 -0.00204 - px py pz - 2 Cl 1 0.01419 0.11451 0.03137 0.00944 - s - 3 H 0 0.06311 0.25123 - s - 4 H 0 0.26052 0.51041 - s - 5 H 0 0.65291 -0.80803 + s + 1 C 0 0.00003 -0.00504 + px pz py + 1 C 1 0.88418 -0.92189 -0.00572 0.18508 + s + 2 Cl 0 0.00001 -0.00256 + px pz py + 2 Cl 1 0.11564 -0.33389 -0.00520 0.06421 + s + 3 H 0 0.00000 -0.00183 + s + 4 H 0 0.00003 -0.00570 + s + 5 H 0 0.00012 0.01090 === DISTRIBUTION === - 1(C ) 0.0093 2(Cl ) 0.0142 3(H ) 0.0631 4(H ) 0.2605 - 5(H ) 0.6529 + 1(C ) 0.8842 2(Cl ) 0.1156 3(H ) 0.0000 4(H ) 0.0000 + 5(H ) 0.0001 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.9765 0.0235 0.0000 0.0000 + 0.0002 0.9998 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.47459E-01 E= 0.16363E-01 ( 0.445eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.73683E+00 E= 0.15087E-01 ( 0.411eV) NO ATOM L POPULATION - s - 1 C 0 0.00127 -0.03566 - px py pz - 1 C 1 0.29053 -0.00391 -0.00067 0.53899 - s - 2 Cl 0 0.00120 0.03469 - px py pz - 2 Cl 1 0.01538 0.00577 -0.00593 -0.12373 - s - 3 H 0 0.28684 0.53557 - s - 4 H 0 0.20804 0.45612 - s - 5 H 0 0.19674 0.44355 + s + 1 C 0 0.00000 0.00105 + px pz py + 1 C 1 0.84792 0.17915 0.00004 0.90323 + s + 2 Cl 0 0.00000 0.00078 + px pz py + 2 Cl 1 0.15190 0.07857 0.00123 0.38173 + s + 3 H 0 0.00011 -0.01031 + s + 4 H 0 0.00007 0.00825 + s + 5 H 0 0.00001 0.00248 === DISTRIBUTION === - 1(C ) 0.2918 2(Cl ) 0.0166 3(H ) 0.2868 4(H ) 0.2080 - 5(H ) 0.1967 + 1(C ) 0.8479 2(Cl ) 0.1519 3(H ) 0.0001 4(H ) 0.0001 + 5(H ) 0.0000 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.6941 0.3059 0.0000 0.0000 + 0.0002 0.9998 0.0000 0.0000 ======================================== @@ -6781,56 +6044,57 @@ NO ATOM L POPULATION NO ATOM SPIN TOTAL s p d f - 1 C UP 1.21140 0.04584 1.16556 - 1 C DOWN 1.21140 0.04584 1.16556 - 2 Cl UP 0.56630 0.01312 0.55318 - 2 Cl DOWN 0.56630 0.01312 0.55318 - 3 H UP 0.53413 0.53413 - 3 H DOWN 0.53413 0.53413 - 4 H UP 0.65340 0.65340 - 4 H DOWN 0.65340 0.65340 - 5 H UP 1.03477 1.03477 - 5 H DOWN 1.03477 1.03477 + 1 C UP 2.67517 0.10093 2.57424 + 1 C DOWN 2.67517 0.10093 2.57424 + 2 Cl UP 1.32296 0.01843 1.30453 + 2 Cl DOWN 1.32296 0.01843 1.30453 + 3 H UP 0.00062 0.00062 + 3 H DOWN 0.00062 0.00062 + 4 H UP 0.00061 0.00061 + 4 H DOWN 0.00061 0.00061 + 5 H UP 0.00064 0.00064 + 5 H DOWN 0.00064 0.00064 === TOTAL ANGULAR MOMENTUM POPULATION === SPIN s p d f - UP 57.03% 42.97% 0.00% 0.00% - UP 57.03% 42.97% 0.00% 0.00% - TOTAL 57.03% 42.97% 0.00% 0.00% + UP 3.03% 96.97% 0.00% 0.00% + UP 3.03% 96.97% 0.00% 0.00% + TOTAL 3.03% 96.97% 0.00% 0.00% + into mulliken DOS - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2265842570E+02 + Total PSPW energy : -0.2265842589E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( 0.0000, 0.0000, 0.5357 ) -spin down ( 0.0000, 0.0000, 0.5357 ) - total ( 0.0000, 0.0000, 0.5357 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0000, 0.0000, -0.5357 ) +spin down ( -0.0000, 0.0000, -0.5357 ) + total ( -0.0000, 0.0000, -0.5357 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2059, -0.0500, -10.1007 ) au +mu = ( 0.2059, 0.0500, 10.1007 ) au |mu| = 10.1029 au, 25.6776 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0003, 0.0002, 0.7455 ) au +mu = ( 0.0003, -0.0002, -0.7455 ) au |mu| = 0.7455 au, 1.8948 Debye @@ -6841,7 +6105,7 @@ mu = ( 0.0003, 0.0002, 0.7455 ) au ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Oct 26 15:07 ** + ** Wed Sep 30 13:42 ** ** ** ************************************************************* @@ -6851,11 +6115,19 @@ mu = ( 0.0003, 0.0002, 0.7455 ) au 5 -C 0.000000 0.000000 1.141269 -Cl 0.000000 0.000000 -0.664540 -H -0.588356 0.850753 1.483189 -H -0.442596 -0.934908 1.483189 -H 1.030952 0.084155 1.483189 +C -0.000000 0.000000 -1.141269 +Cl -0.000000 0.000000 0.664540 +H -0.588356 -0.850753 -1.483189 +H -0.442596 0.934908 -1.483189 +H 1.030952 -0.084155 -1.483189 + + +== Kawai Expansion Coefficients == + +ATOM S P D F +C : 0.68653E+00 0.19338E+01 +Cl : 0.41111E+00 0.98027E+00 +H : 0.12785E+01 ===================================================== @@ -6863,245 +6135,245 @@ H 1.030952 0.084155 1.483189 ===================================================== -== Using pseudoatomic orbital expansion == +== Using Kawai projected atomic expansion == ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90226E+00 E=-0.26260E+00 ( -7.146eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.94346E+01 E=-0.26260E+00 ( -7.146eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00004 - px py pz - 1 C 1 0.02495 -0.02051 0.15660 -0.00001 - s - 2 Cl 0 0.00000 0.00001 - px py pz - 2 Cl 1 0.93259 0.12513 -0.95757 0.00003 - s - 3 H 0 0.02239 -0.14962 - s - 4 H 0 0.02001 0.14145 - s - 5 H 0 0.00007 0.00816 + s + 1 C 0 0.00000 0.00001 + px pz py + 1 C 1 0.04661 -0.02817 0.00000 -0.21404 + s + 2 Cl 0 0.00000 0.00011 + px pz py + 2 Cl 1 0.93448 0.12559 0.00014 0.95849 + s + 3 H 0 0.00997 0.09984 + s + 4 H 0 0.00892 -0.09443 + s + 5 H 0 0.00003 -0.00546 === DISTRIBUTION === - 1(C ) 0.0249 2(Cl ) 0.9326 3(H ) 0.0224 4(H ) 0.0200 - 5(H ) 0.0001 + 1(C ) 0.0466 2(Cl ) 0.9345 3(H ) 0.0100 4(H ) 0.0089 + 5(H ) 0.0000 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.0425 0.9575 0.0000 0.0000 + 0.0189 0.9811 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.90231E+00 E=-0.26263E+00 ( -7.146eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.94380E+01 E=-0.26263E+00 ( -7.146eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00004 - px py pz - 1 C 1 0.02485 -0.15631 -0.02041 -0.00005 - s - 2 Cl 0 0.00000 0.00007 - px py pz - 2 Cl 1 0.93280 0.95767 0.12515 0.00013 - s - 3 H 0 0.00591 -0.07688 - s - 4 H 0 0.00829 -0.09103 - s - 5 H 0 0.02816 0.16780 + s + 1 C 0 0.00000 -0.00000 + px pz py + 1 C 1 0.04667 -0.21422 0.00006 0.02789 + s + 2 Cl 0 0.00000 0.00005 + px pz py + 2 Cl 1 0.93449 0.95852 0.00009 -0.12543 + s + 3 H 0 0.00262 0.05121 + s + 4 H 0 0.00369 0.06076 + s + 5 H 0 0.01253 -0.11194 === DISTRIBUTION === - 1(C ) 0.0248 2(Cl ) 0.9328 3(H ) 0.0059 4(H ) 0.0083 - 5(H ) 0.0282 + 1(C ) 0.0467 2(Cl ) 0.9345 3(H ) 0.0026 4(H ) 0.0037 + 5(H ) 0.0125 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.0424 0.9576 0.0000 0.0000 + 0.0188 0.9812 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.11616E+01 E=-0.37777E+00 ( -10.280eV) +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.84031E+01 E=-0.37777E+00 ( -10.280eV) NO ATOM L POPULATION - s - 1 C 0 0.00063 0.02504 - px py pz - 1 C 1 0.36286 0.00018 -0.00029 -0.60238 - s - 2 Cl 0 0.01869 0.13672 - px py pz - 2 Cl 1 0.53138 -0.00004 -0.00011 0.72895 - s - 3 H 0 0.02887 0.16991 - s - 4 H 0 0.02878 0.16964 - s - 5 H 0 0.02880 0.16970 + s + 1 C 0 0.00000 -0.00196 + px pz py + 1 C 1 0.30403 0.00033 0.55139 0.00023 + s + 2 Cl 0 0.00058 -0.02399 + px pz py + 2 Cl 1 0.67708 -0.00030 -0.82285 -0.00000 + s + 3 H 0 0.00610 -0.07812 + s + 4 H 0 0.00610 -0.07810 + s + 5 H 0 0.00610 -0.07812 === DISTRIBUTION === - 1(C ) 0.3635 2(Cl ) 0.5501 3(H ) 0.0289 4(H ) 0.0288 - 5(H ) 0.0288 + 1(C ) 0.3040 2(Cl ) 0.6777 3(H ) 0.0061 4(H ) 0.0061 + 5(H ) 0.0061 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.1058 0.8942 0.0000 0.0000 + 0.0189 0.9811 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40814E+00 ( -11.106eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.56886E+01 E=-0.40814E+00 ( -11.106eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00005 - px py pz - 1 C 1 0.58495 -0.13535 0.75275 -0.00018 - s - 2 Cl 0 0.00000 0.00003 - px py pz - 2 Cl 1 0.10311 -0.05680 0.31604 0.00025 - s - 3 H 0 0.17225 -0.41504 - s - 4 H 0 0.13776 0.37116 - s - 5 H 0 0.00193 0.04390 - - -=== DISTRIBUTION === - - 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1378 - 5(H ) 0.0019 - - -== ANGULAR MOMENTUM POPULATIONS === - - s p d f - 0.3119 0.6881 0.0000 0.0000 - - ------------------------------------------------------------------------------- - - -*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40834E+00 ( -11.112eV) - -NO ATOM L POPULATION - s + s 1 C 0 0.00000 0.00000 - px py pz - 1 C 1 0.58518 -0.75290 -0.13533 -0.00006 - s - 2 Cl 0 0.00000 0.00001 - px py pz - 2 Cl 1 0.10294 -0.31578 -0.05677 0.00010 - s - 3 H 0 0.03569 -0.18891 - s - 4 H 0 0.07025 -0.26505 - s - 5 H 0 0.20594 0.45381 + px pz py + 1 C 1 0.71344 -0.15018 0.00024 -0.83120 + s + 2 Cl 0 0.00000 0.00013 + px pz py + 2 Cl 1 0.13034 -0.06395 -0.00037 -0.35531 + s + 3 H 0 0.08623 0.29365 + s + 4 H 0 0.06901 -0.26270 + s + 5 H 0 0.00098 -0.03126 === DISTRIBUTION === - 1(C ) 0.5852 2(Cl ) 0.1029 3(H ) 0.0357 4(H ) 0.0703 - 5(H ) 0.2059 + 1(C ) 0.7134 2(Cl ) 0.1303 3(H ) 0.0862 4(H ) 0.0690 + 5(H ) 0.0010 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.3119 0.6881 0.0000 0.0000 + 0.1562 0.8438 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 6*** SPIN=BOTH SUM= 0.18504E+01 E=-0.62721E+00 ( -17.067eV) +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.57013E+01 E=-0.40834E+00 ( -11.112eV) NO ATOM L POPULATION - s - 1 C 0 0.30410 0.55146 - px py pz - 1 C 1 0.06641 -0.00003 0.00003 -0.25769 - s - 2 Cl 0 0.09449 -0.30739 - px py pz - 2 Cl 1 0.06886 0.00004 0.00000 -0.26242 - s - 3 H 0 0.15534 0.39413 - s - 4 H 0 0.15539 0.39420 - s - 5 H 0 0.15540 0.39421 + s + 1 C 0 0.00000 -0.00004 + px pz py + 1 C 1 0.71454 -0.83205 0.00018 0.14910 + s + 2 Cl 0 0.00000 -0.00008 + px pz py + 2 Cl 1 0.12963 -0.35434 -0.00029 0.06381 + s + 3 H 0 0.01784 0.13357 + s + 4 H 0 0.03519 0.18760 + s + 5 H 0 0.10280 -0.32062 === DISTRIBUTION === - 1(C ) 0.3705 2(Cl ) 0.1634 3(H ) 0.1553 4(H ) 0.1554 - 5(H ) 0.1554 + 1(C ) 0.7145 2(Cl ) 0.1296 3(H ) 0.0178 4(H ) 0.0352 + 5(H ) 0.1028 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.8647 0.1353 0.0000 0.0000 + 0.1558 0.8442 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 7*** SPIN=BOTH SUM= 0.17797E+01 E=-0.79034E+00 ( -21.506eV) +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.14837E+01 E=-0.62721E+00 ( -17.067eV) NO ATOM L POPULATION - s - 1 C 0 0.21565 -0.46438 - px py pz - 1 C 1 0.07884 0.00001 -0.00002 -0.28079 - s - 2 Cl 0 0.44754 -0.66898 - px py pz - 2 Cl 1 0.03894 0.00002 -0.00001 0.19734 - s - 3 H 0 0.07300 -0.27018 - s - 4 H 0 0.07302 -0.27022 - s - 5 H 0 0.07301 -0.27021 + s + 1 C 0 0.33664 0.58021 + px pz py + 1 C 1 0.11782 -0.00161 -0.34324 0.00006 + s + 2 Cl 0 0.02958 -0.17200 + px pz py + 2 Cl 1 0.15062 -0.00009 -0.38810 -0.00011 + s + 3 H 0 0.12153 0.34861 + s + 4 H 0 0.12180 0.34900 + s + 5 H 0 0.12201 0.34930 === DISTRIBUTION === - 1(C ) 0.2945 2(Cl ) 0.4865 3(H ) 0.0730 4(H ) 0.0730 - 5(H ) 0.0730 + 1(C ) 0.4545 2(Cl ) 0.1802 3(H ) 0.1215 4(H ) 0.1218 + 5(H ) 0.1220 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.8822 0.1178 0.0000 0.0000 + 0.7316 0.2684 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.59600E+00 E=-0.79034E+00 ( -21.506eV) + +NO ATOM L POPULATION + s + 1 C 0 0.27974 -0.52891 + px pz py + 1 C 1 0.16845 0.00132 -0.41043 -0.00001 + s + 2 Cl 0 0.12142 -0.34845 + px pz py + 2 Cl 1 0.29630 -0.00010 0.54434 -0.00001 + s + 3 H 0 0.04446 -0.21086 + s + 4 H 0 0.04485 -0.21177 + s + 5 H 0 0.04477 -0.21160 + + +=== DISTRIBUTION === + + 1(C ) 0.4482 2(Cl ) 0.4177 3(H ) 0.0445 4(H ) 0.0448 + 5(H ) 0.0448 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.5352 0.4648 0.0000 0.0000 ======================================== @@ -7110,25 +6382,26 @@ NO ATOM L POPULATION NO ATOM SPIN TOTAL s p d f - 1 C UP 2.24841 0.52038 1.72803 - 1 C DOWN 2.24841 0.52038 1.72803 - 2 Cl UP 3.27134 0.56072 2.71062 - 2 Cl DOWN 3.27134 0.56072 2.71062 - 3 H UP 0.49344 0.49344 - 3 H DOWN 0.49344 0.49344 - 4 H UP 0.49350 0.49350 - 4 H DOWN 0.49350 0.49350 - 5 H UP 0.49331 0.49331 - 5 H DOWN 0.49331 0.49331 + 1 C UP 2.72796 0.61639 2.11157 + 1 C DOWN 2.72796 0.61639 2.11157 + 2 Cl UP 3.40451 0.15158 3.25293 + 2 Cl DOWN 3.40451 0.15158 3.25293 + 3 H UP 0.28875 0.28875 + 3 H DOWN 0.28875 0.28875 + 4 H UP 0.28956 0.28956 + 4 H DOWN 0.28956 0.28956 + 5 H UP 0.28922 0.28922 + 5 H DOWN 0.28922 0.28922 === TOTAL ANGULAR MOMENTUM POPULATION === SPIN s p d f - UP 36.59% 63.41% 0.00% 0.00% - UP 36.59% 63.41% 0.00% 0.00% - TOTAL 36.59% 63.41% 0.00% 0.00% + UP 23.36% 76.64% 0.00% 0.00% + UP 23.36% 76.64% 0.00% 0.00% + TOTAL 23.36% 76.64% 0.00% 0.00% + into mulliken DOS ************************************************************* ** ** @@ -7142,10 +6415,10 @@ NO ATOM SPIN TOTAL s p d f pspw_APC data structure ----------------------- nga, ngs: 3 15 - Gc : 2.50000000000000 - APC gamma: 1 0.600000000000000 - APC gamma: 2 0.900000000000000 - APC gamma: 3 1.35000000000000 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 charge analysis on each atom ---------------------------- @@ -7157,7 +6430,7 @@ NO ATOM SPIN TOTAL s p d f 3 H -1.014 1.000 -0.014 4 H -1.014 1.000 -0.014 5 H -1.014 1.000 -0.014 - Total Q -14.000 14.000 0.000 + Total Q -14.000 14.000 -0.000 gaussian coefficients of model density @@ -7174,64 +6447,57 @@ NO ATOM SPIN TOTAL s p d f === Electric Field at Atoms === - 1 C Atomic Electric Field =( 0.00064 -0.00028 0.10113 ) - (ion) =( 0.00000 0.00000 0.37896 ) - (electronic) =( 0.00064 -0.00028 -0.27783 ) - 2 Cl Atomic Electric Field =( -0.00027 0.00006 -0.05526 ) - (ion) =( 0.00000 0.00000 -0.47668 ) - (electronic) =( -0.00027 0.00006 0.42142 ) - 3 H Atomic Electric Field =( -0.02432 0.02419 -0.00739 ) - (ion) =( -0.68078 0.98439 0.60698 ) - (electronic) =( 0.65645 -0.96020 -0.61437 ) - 4 H Atomic Electric Field =( -0.01735 -0.02923 -0.00750 ) - (ion) =( -0.51212 -1.08176 0.60698 ) - (electronic) =( 0.49476 1.05253 -0.61448 ) - 5 H Atomic Electric Field =( 0.03476 -0.00397 -0.00663 ) - (ion) =( 1.19289 0.09737 0.60698 ) - (electronic) =( -1.15813 -0.10134 -0.61361 ) + 1 C Atomic Electric Field =( 0.00064 0.00028 -0.07866 ) + (ion) =( 0.00000 -0.00000 -0.37896 ) + (electronic) =( 0.00064 0.00028 0.30030 ) + 2 Cl Atomic Electric Field =( -0.00027 -0.00006 0.05080 ) + (ion) =( 0.00000 -0.00000 0.47668 ) + (electronic) =( -0.00027 -0.00006 -0.42589 ) + 3 H Atomic Electric Field =( -0.02449 -0.02425 -0.01463 ) + (ion) =( -0.68078 -0.98439 -0.60698 ) + (electronic) =( 0.65629 0.96014 0.59235 ) + 4 H Atomic Electric Field =( -0.01744 0.02929 -0.01453 ) + (ion) =( -0.51212 1.08176 -0.60698 ) + (electronic) =( 0.49468 -1.05248 0.59245 ) + 5 H Atomic Electric Field =( 0.03487 0.00404 -0.01536 ) + (ion) =( 1.19289 -0.09737 -0.60698 ) + (electronic) =( -1.15803 0.10142 0.59162 ) - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.113138E+00 - main loop : 0.278349E+00 - epilogue : 0.632739E-01 - total : 0.454761E+00 - cputime/step: 0.695872E-01 ( 4 evalulations, 1 linesearches) + prologue : 0.174877E+00 + main loop : 0.348284E+00 + epilogue : 0.511141E-01 + total : 0.574275E+00 + cputime/step: 0.870710E-01 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.909571E-01 0.227393E-01 - dot products : 0.229505E-01 0.573763E-02 - geodesic : 0.104940E-01 0.262350E-02 - ffm_dgemm : 0.165296E-02 0.413240E-03 - fmf_dgemm : 0.987815E-02 0.246954E-02 - m_diagonalize : 0.102041E-03 0.255103E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.515320E-01 0.128830E-01 - local pseudopotentials : 0.196049E-01 0.490123E-02 - non-local pseudopotentials : 0.331900E-01 0.829750E-02 - hartree potentials : 0.000000E+00 0.000000E+00 - ion-ion interaction : 0.000000E+00 0.000000E+00 - structure factors : 0.353100E-01 0.882750E-02 - phase factors : 0.588874E-04 0.147218E-04 - masking and packing : 0.191624E-01 0.479061E-02 - queue fft : 0.359406E-01 0.898516E-02 - queue fft (serial) : 0.146452E-01 0.366130E-02 - queue fft (message passing): 0.204323E-01 0.510807E-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 +Time spent doing total step percent + total time : 0.574809E+00 0.143702E+00 100.0 % + i/o time : 0.229251E-01 0.573128E-02 4.0 % + FFTs : 0.165971E+00 0.414927E-01 28.9 % + dot products : 0.128573E-01 0.321434E-02 2.2 % + geodesic : 0.840997E-02 0.210249E-02 1.5 % + ffm_dgemm : 0.118303E-02 0.295759E-03 0.2 % + fmf_dgemm : 0.920891E-02 0.230223E-02 1.6 % + m_diagonalize : 0.136374E-03 0.340936E-04 0.0 % + exchange correlation : 0.700891E-01 0.175223E-01 12.2 % + local pseudopotentials : 0.339479E-01 0.848699E-02 5.9 % + non-local pseudopotentials : 0.319045E-01 0.797611E-02 5.6 % + structure factors : 0.126571E-01 0.316427E-02 2.2 % + phase factors : 0.252704E-04 0.631759E-05 0.0 % + masking and packing : 0.146628E-01 0.366571E-02 2.6 % + queue fft : 0.397823E-01 0.994557E-02 6.9 % + queue fft (serial) : 0.244640E-01 0.611599E-02 4.3 % + queue fft (message passing): 0.139845E-01 0.349612E-02 2.4 % - >>> JOB COMPLETED AT Tue Oct 26 15:07:57 2010 <<< + >>> JOB COMPLETED AT Wed Sep 30 13:42:32 2015 <<< - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -7242,7 +6508,7 @@ Time spent doing total step * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -7253,23 +6519,25 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:07:57 2010 <<< + >>> JOB STARTED AT Wed Sep 30 13:42:32 2015 <<< ================ input data ======================== - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + input psi filename:./ch3cl.pspw.movecs initializing pspw_APC data structure ------------------------------------ nga, ngs: 3 15 - Gc : 2.50000000000000 - APC gamma: 1 0.600000000000000 - APC gamma: 2 0.900000000000000 - APC gamma: 3 1.35000000000000 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = aperiodic (version4) @@ -7277,7 +6545,7 @@ Time spent doing total step exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: - 1: C core charge: 4.0000 lmax= 2 + 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 @@ -7286,7 +6554,7 @@ Time spent doing total step aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 - 2: Cl core charge: 7.0000 lmax= 2 + 2: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -7296,7 +6564,7 @@ Time spent doing total step semicore corrections included : 1.300 (radius) 0.278 (charge) cutoff = 1.340 1.450 1.450 - 3: H core charge: 1.0000 lmax= 1 + 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 @@ -7309,10 +6577,10 @@ Time spent doing total step total charge: 0.000 atomic composition: - C : 1 Cl : 1 H : 3 + C : 1 Cl : 1 H : 3 - number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) - number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (fourier space) + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default @@ -7326,13 +6594,13 @@ Time spent doing total step alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 - density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) - wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 2134 per task) + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -7342,51 +6610,55 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:07:57 2010 <<< + >>> ITERATION STARTED AT Wed Sep 30 13:42:33 2015 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2265842571E+02 -0.84778E-09 0.56048E-12 + 10 -0.2265842589E+02 -0.11102E-08 0.10102E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:07:57 2010 <<< + >>> ITERATION ENDED AT Wed Sep 30 13:42:33 2015 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) - total energy : -0.2265842571E+02 ( -0.45317E+01/ion) - total orbital energy: -0.6274070024E+01 ( -0.89630E+00/electron) - hartree energy : 0.3752700125E+02 ( 0.53610E+01/electron) - exc-corr energy : -0.5890995686E+01 ( -0.84157E+00/electron) + total energy : -0.2265842589E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274068097E+01 ( -0.89630E+00/electron) + hartree energy : 0.3752700345E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890996058E+01 ( -0.84157E+00/electron) ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) - kinetic (planewave) : 0.1118728965E+02 ( 0.15982E+01/electron) - V_local (planewave) : -0.8794977521E+02 ( -0.12564E+02/electron) - V_nl (planewave) : 0.2886243604E+01 ( 0.41232E+00/electron) - V_Coul (planewave) : 0.7505400250E+02 ( 0.10722E+02/electron) - V_xc. (planewave) : -0.7451830573E+01 ( -0.10645E+01/electron) - Virial Coefficient : -0.1560821273E+01 + kinetic (planewave) : 0.1118729129E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794978180E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886246550E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505400689E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451831026E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560821019E+01 orbital energies: - -0.2625973E+00 ( -7.146eV) + -0.2625972E+00 ( -7.146eV) -0.2626258E+00 ( -7.146eV) - -0.3777734E+00 ( -10.280eV) - -0.4081437E+00 ( -11.106eV) - -0.4083407E+00 ( -11.112eV) - -0.6272139E+00 ( -17.067eV) - -0.7903403E+00 ( -21.506eV) + -0.3777733E+00 ( -10.280eV) + -0.4081435E+00 ( -11.106eV) + -0.4083404E+00 ( -11.112eV) + -0.6272137E+00 ( -17.067eV) + -0.7903402E+00 ( -21.506eV) == Virtual Orbital Calculation == - input epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.424E-01 (error=0.167E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.273E-01 (error=0.119E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.144E-01 (error=0.118E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.151E-01 (error=0.817E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: - 0.1636267E-01 ( 0.445eV) - 0.1448720E-01 ( 0.394eV) - -0.2728726E-01 ( -0.743eV) - -0.4240180E-01 ( -1.154eV) + 0.1508674E-01 ( 0.411eV) + 0.1438836E-01 ( 0.392eV) + -0.2733400E-01 ( -0.744eV) + -0.4244877E-01 ( -1.155eV) @@ -7399,7 +6671,7 @@ Time spent doing total step ** (Virtual Orbitals) ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Oct 26 15:07 ** + ** Wed Sep 30 13:42 ** ** ** ************************************************************* @@ -7409,11 +6681,18 @@ Time spent doing total step 5 -C 0.000000 0.000000 1.141269 -Cl 0.000000 0.000000 -0.664540 -H -0.588356 0.850753 1.483189 -H -0.442596 -0.934908 1.483189 -H 1.030952 0.084155 1.483189 +C -0.000000 0.000000 -1.141269 +Cl -0.000000 0.000000 0.664540 +H -0.588356 -0.850753 -1.483189 +H -0.442596 0.934908 -1.483189 +H 1.030952 -0.084155 -1.483189 + + +== Atomic Orbital Expansion == + + C nodamping + Cl nodamping + H nodamping ===================================================== @@ -7427,137 +6706,137 @@ H 1.030952 0.084155 1.483189 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32051E+00 E=-0.42402E-01 ( -1.154eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32002E+00 E=-0.42449E-01 ( -1.155eV) NO ATOM L POPULATION - s - 1 C 0 0.02160 0.14698 - px py pz - 1 C 1 0.21786 -0.00007 0.00020 0.46676 - s - 2 Cl 0 0.00564 -0.07511 - px py pz - 2 Cl 1 0.27285 0.00004 -0.00011 0.52235 - s - 3 H 0 0.16021 -0.40027 - s - 4 H 0 0.16074 -0.40092 - s - 5 H 0 0.16109 -0.40136 + s + 1 C 0 0.02158 0.14689 + px pz py + 1 C 1 0.21783 -0.00007 -0.46672 -0.00020 + s + 2 Cl 0 0.00563 -0.07504 + px pz py + 2 Cl 1 0.27258 0.00004 -0.52210 0.00011 + s + 3 H 0 0.16032 -0.40040 + s + 4 H 0 0.16085 -0.40106 + s + 5 H 0 0.16121 -0.40151 === DISTRIBUTION === - 1(C ) 0.2395 2(Cl ) 0.2785 3(H ) 0.1602 4(H ) 0.1607 - 5(H ) 0.1611 + 1(C ) 0.2394 2(Cl ) 0.2782 3(H ) 0.1603 4(H ) 0.1608 + 5(H ) 0.1612 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.5093 0.4907 0.0000 0.0000 + 0.5096 0.4904 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20946E+00 E=-0.27287E-01 ( -0.743eV) +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20941E+00 E=-0.27334E-01 ( -0.744eV) NO ATOM L POPULATION - s - 1 C 0 0.02296 -0.15154 - px py pz - 1 C 1 0.64790 0.00019 0.00020 -0.80492 - s - 2 Cl 0 0.00628 0.07922 - px py pz - 2 Cl 1 0.25076 -0.00010 -0.00005 -0.50076 - s - 3 H 0 0.02396 -0.15480 - s - 4 H 0 0.02410 -0.15524 - s - 5 H 0 0.02403 -0.15503 + s + 1 C 0 0.02304 -0.15180 + px pz py + 1 C 1 0.64792 0.00019 0.80494 -0.00020 + s + 2 Cl 0 0.00630 0.07936 + px pz py + 2 Cl 1 0.25158 -0.00010 0.50157 0.00005 + s + 3 H 0 0.02365 -0.15380 + s + 4 H 0 0.02379 -0.15423 + s + 5 H 0 0.02372 -0.15401 === DISTRIBUTION === - 1(C ) 0.6709 2(Cl ) 0.2570 3(H ) 0.0240 4(H ) 0.0241 - 5(H ) 0.0240 + 1(C ) 0.6710 2(Cl ) 0.2579 3(H ) 0.0237 4(H ) 0.0238 + 5(H ) 0.0237 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.1013 0.8987 0.0000 0.0000 + 0.1005 0.8995 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45274E-01 E= 0.14487E-01 ( 0.394eV) +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45016E-01 E= 0.14388E-01 ( 0.392eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 0.00031 - px py pz - 1 C 1 0.00927 -0.09198 -0.02425 -0.01491 - s - 2 Cl 0 0.00000 -0.00204 - px py pz - 2 Cl 1 0.01419 0.11451 0.03138 0.00944 - s - 3 H 0 0.06312 0.25124 - s - 4 H 0 0.26053 0.51042 - s - 5 H 0 0.65289 -0.80802 + s + 1 C 0 0.00000 -0.00006 + px pz py + 1 C 1 0.00884 0.09105 -0.00715 -0.02239 + s + 2 Cl 0 0.00000 0.00188 + px pz py + 2 Cl 1 0.01419 -0.11635 0.00928 0.02374 + s + 3 H 0 0.09588 -0.30965 + s + 4 H 0 0.22477 -0.47410 + s + 5 H 0 0.65631 0.81013 === DISTRIBUTION === - 1(C ) 0.0093 2(Cl ) 0.0142 3(H ) 0.0631 4(H ) 0.2605 - 5(H ) 0.6529 + 1(C ) 0.0088 2(Cl ) 0.0142 3(H ) 0.0959 4(H ) 0.2248 + 5(H ) 0.6563 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.9765 0.0235 0.0000 0.0000 + 0.9770 0.0230 0.0000 0.0000 ------------------------------------------------------------------------------ -*** ORBITAL= 4*** SPIN=BOTH SUM= 0.47457E-01 E= 0.16363E-01 ( 0.445eV) +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.40388E-01 E= 0.15087E-01 ( 0.411eV) NO ATOM L POPULATION - s - 1 C 0 0.00127 -0.03568 - px py pz - 1 C 1 0.29050 -0.00391 -0.00067 0.53896 - s - 2 Cl 0 0.00120 0.03470 - px py pz - 2 Cl 1 0.01538 0.00577 -0.00593 -0.12376 - s - 3 H 0 0.28685 0.53559 - s - 4 H 0 0.20803 0.45611 - s - 5 H 0 0.19675 0.44357 + s + 1 C 0 0.00000 -0.00056 + px pz py + 1 C 1 0.00055 -0.00021 0.00169 -0.02337 + s + 2 Cl 0 0.00000 -0.00029 + px pz py + 2 Cl 1 0.01321 0.02206 -0.00159 0.11279 + s + 3 H 0 0.55058 0.74201 + s + 4 H 0 0.42699 -0.65344 + s + 5 H 0 0.00867 -0.09310 === DISTRIBUTION === - 1(C ) 0.2918 2(Cl ) 0.0166 3(H ) 0.2869 4(H ) 0.2080 - 5(H ) 0.1968 + 1(C ) 0.0005 2(Cl ) 0.0132 3(H ) 0.5506 4(H ) 0.4270 + 5(H ) 0.0087 == ANGULAR MOMENTUM POPULATIONS === s p d f - 0.6941 0.3059 0.0000 0.0000 + 0.9862 0.0138 0.0000 0.0000 ======================================== @@ -7566,56 +6845,57 @@ NO ATOM L POPULATION NO ATOM SPIN TOTAL s p d f - 1 C UP 1.21137 0.04584 1.16553 - 1 C DOWN 1.21137 0.04584 1.16553 - 2 Cl UP 0.56631 0.01313 0.55319 - 2 Cl DOWN 0.56631 0.01313 0.55319 - 3 H UP 0.53415 0.53415 - 3 H DOWN 0.53415 0.53415 - 4 H UP 0.65339 0.65339 - 4 H DOWN 0.65339 0.65339 - 5 H UP 1.03477 1.03477 - 5 H DOWN 1.03477 1.03477 + 1 C UP 0.91976 0.04462 0.87514 + 1 C DOWN 0.91976 0.04462 0.87514 + 2 Cl UP 0.56349 0.01193 0.55156 + 2 Cl DOWN 0.56349 0.01193 0.55156 + 3 H UP 0.83044 0.83044 + 3 H DOWN 0.83044 0.83044 + 4 H UP 0.83640 0.83640 + 4 H DOWN 0.83640 0.83640 + 5 H UP 0.84991 0.84991 + 5 H DOWN 0.84991 0.84991 === TOTAL ANGULAR MOMENTUM POPULATION === SPIN s p d f - UP 57.03% 42.97% 0.00% 0.00% - UP 57.03% 42.97% 0.00% 0.00% - TOTAL 57.03% 42.97% 0.00% 0.00% + UP 64.33% 35.67% 0.00% 0.00% + UP 64.33% 35.67% 0.00% 0.00% + TOTAL 64.33% 35.67% 0.00% 0.00% + into mulliken DOS - output epsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.emovecs + output epsi filename:./ch3cl.pspw.emovecs - Total PSPW energy : -0.2265842571E+02 + Total PSPW energy : -0.2265842589E+02 === Spin Contamination === - = 0.00000000000000 - = 0.00000000000000 + = 0.0000000000000000 + = 0.0000000000000000 == Center of Charge == -spin up ( 0.0000, 0.0000, 0.5357 ) -spin down ( 0.0000, 0.0000, 0.5357 ) - total ( 0.0000, 0.0000, 0.5357 ) -ionic ( 0.0000, 0.0000, 0.5889 ) -crystal ( 0.0147, -0.0036, -0.1858 ) +spin up ( -0.0000, 0.0000, -0.5357 ) +spin down ( -0.0000, 0.0000, -0.5357 ) + total ( -0.0000, 0.0000, -0.5357 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) == Crystal Dipole == -mu = ( 0.2059, -0.0500, -10.1007 ) au +mu = ( 0.2059, 0.0500, 10.1007 ) au |mu| = 10.1029 au, 25.6776 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 0.0003, 0.0002, 0.7455 ) au +mu = ( 0.0003, -0.0002, -0.7455 ) au |mu| = 0.7455 au, 1.8948 Debye @@ -7626,7 +6906,7 @@ mu = ( 0.0003, 0.0002, 0.7455 ) au ** ** ** Population analysis algorithm devloped by Ryoichi Kawai ** ** ** - ** Tue Oct 26 15:07 ** + ** Wed Sep 30 13:42 ** ** ** ************************************************************* @@ -7636,11 +6916,18 @@ mu = ( 0.0003, 0.0002, 0.7455 ) au 5 -C 0.000000 0.000000 1.141269 -Cl 0.000000 0.000000 -0.664540 -H -0.588356 0.850753 1.483189 -H -0.442596 -0.934908 1.483189 -H 1.030952 0.084155 1.483189 +C -0.000000 0.000000 -1.141269 +Cl -0.000000 0.000000 0.664540 +H -0.588356 -0.850753 -1.483189 +H -0.442596 0.934908 -1.483189 +H 1.030952 -0.084155 -1.483189 + + +== Atomic Orbital Expansion == + + C nodamping + Cl nodamping + H nodamping ===================================================== @@ -7654,23 +6941,23 @@ H 1.030952 0.084155 1.483189 ------------------------------------------------------------------------------ -*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90226E+00 E=-0.26260E+00 ( -7.146eV) +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90225E+00 E=-0.26260E+00 ( -7.146eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00004 - px py pz - 1 C 1 0.02495 -0.02051 0.15660 -0.00001 - s - 2 Cl 0 0.00000 0.00001 - px py pz - 2 Cl 1 0.93259 0.12512 -0.95757 0.00003 - s - 3 H 0 0.02239 -0.14962 - s - 4 H 0 0.02001 0.14145 - s - 5 H 0 0.00007 0.00815 + s + 1 C 0 0.00000 0.00004 + px pz py + 1 C 1 0.02495 0.02055 -0.00001 0.15660 + s + 2 Cl 0 0.00000 -0.00001 + px pz py + 2 Cl 1 0.93259 -0.12537 0.00003 -0.95754 + s + 3 H 0 0.02239 0.14964 + s + 4 H 0 0.02000 -0.14142 + s + 5 H 0 0.00007 -0.00820 === DISTRIBUTION === @@ -7691,25 +6978,25 @@ NO ATOM L POPULATION *** ORBITAL= 2*** SPIN=BOTH SUM= 0.90231E+00 E=-0.26263E+00 ( -7.146eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00004 - px py pz - 1 C 1 0.02485 -0.15631 -0.02041 -0.00005 - s - 2 Cl 0 0.00000 0.00007 - px py pz - 2 Cl 1 0.93280 0.95767 0.12514 0.00013 - s - 3 H 0 0.00591 -0.07688 - s - 4 H 0 0.00829 -0.09103 - s - 5 H 0 0.02816 0.16780 + s + 1 C 0 0.00000 0.00004 + px pz py + 1 C 1 0.02485 0.15631 -0.00005 -0.02045 + s + 2 Cl 0 0.00000 -0.00007 + px pz py + 2 Cl 1 0.93280 -0.95764 0.00013 0.12539 + s + 3 H 0 0.00590 0.07684 + s + 4 H 0 0.00829 0.09106 + s + 5 H 0 0.02816 -0.16780 === DISTRIBUTION === - 1(C ) 0.0248 2(Cl ) 0.9328 3(H ) 0.0059 4(H ) 0.0083 + 1(C ) 0.0249 2(Cl ) 0.9328 3(H ) 0.0059 4(H ) 0.0083 5(H ) 0.0282 @@ -7725,20 +7012,20 @@ NO ATOM L POPULATION *** ORBITAL= 3*** SPIN=BOTH SUM= 0.11616E+01 E=-0.37777E+00 ( -10.280eV) NO ATOM L POPULATION - s - 1 C 0 0.00063 0.02504 - px py pz - 1 C 1 0.36286 0.00018 -0.00029 -0.60238 - s - 2 Cl 0 0.01869 0.13672 - px py pz - 2 Cl 1 0.53137 -0.00004 -0.00011 0.72895 - s - 3 H 0 0.02887 0.16991 - s - 4 H 0 0.02878 0.16964 - s - 5 H 0 0.02880 0.16970 + s + 1 C 0 0.00063 -0.02504 + px pz py + 1 C 1 0.36286 -0.00018 -0.60238 -0.00029 + s + 2 Cl 0 0.01869 -0.13672 + px pz py + 2 Cl 1 0.53137 0.00004 0.72895 -0.00011 + s + 3 H 0 0.02887 -0.16991 + s + 4 H 0 0.02878 -0.16964 + s + 5 H 0 0.02880 -0.16970 === DISTRIBUTION === @@ -7759,25 +7046,25 @@ NO ATOM L POPULATION *** ORBITAL= 4*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40814E+00 ( -11.106eV) NO ATOM L POPULATION - s - 1 C 0 0.00000 -0.00005 - px py pz - 1 C 1 0.58495 -0.13534 0.75275 -0.00018 - s - 2 Cl 0 0.00000 0.00003 - px py pz - 2 Cl 1 0.10311 -0.05680 0.31604 0.00025 - s - 3 H 0 0.17225 -0.41503 - s - 4 H 0 0.13776 0.37116 - s - 5 H 0 0.00193 0.04389 + s + 1 C 0 0.00000 0.00005 + px pz py + 1 C 1 0.58495 0.13551 -0.00018 0.75272 + s + 2 Cl 0 0.00000 -0.00003 + px pz py + 2 Cl 1 0.10311 0.05687 0.00025 0.31603 + s + 3 H 0 0.17229 0.41508 + s + 4 H 0 0.13772 -0.37110 + s + 5 H 0 0.00194 -0.04399 === DISTRIBUTION === - 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1378 + 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1377 5(H ) 0.0019 @@ -7793,20 +7080,20 @@ NO ATOM L POPULATION *** ORBITAL= 5*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40834E+00 ( -11.112eV) NO ATOM L POPULATION - s + s 1 C 0 0.00000 0.00000 - px py pz - 1 C 1 0.58518 -0.75290 -0.13533 -0.00006 - s - 2 Cl 0 0.00000 0.00001 - px py pz - 2 Cl 1 0.10294 -0.31578 -0.05676 0.00010 - s - 3 H 0 0.03569 -0.18891 - s - 4 H 0 0.07025 -0.26505 - s - 5 H 0 0.20594 0.45381 + px pz py + 1 C 1 0.58518 0.75287 -0.00006 -0.13550 + s + 2 Cl 0 0.00000 -0.00001 + px pz py + 2 Cl 1 0.10294 0.31577 0.00010 -0.05684 + s + 3 H 0 0.03565 0.18882 + s + 4 H 0 0.07029 0.26513 + s + 5 H 0 0.20594 -0.45380 === DISTRIBUTION === @@ -7827,19 +7114,19 @@ NO ATOM L POPULATION *** ORBITAL= 6*** SPIN=BOTH SUM= 0.18504E+01 E=-0.62721E+00 ( -17.067eV) NO ATOM L POPULATION - s - 1 C 0 0.30410 0.55146 - px py pz - 1 C 1 0.06641 -0.00003 0.00003 -0.25769 - s + s + 1 C 0 0.30411 0.55146 + px pz py + 1 C 1 0.06641 -0.00003 0.25769 -0.00003 + s 2 Cl 0 0.09449 -0.30739 - px py pz - 2 Cl 1 0.06886 0.00004 0.00000 -0.26242 - s + px pz py + 2 Cl 1 0.06886 0.00004 0.26242 -0.00000 + s 3 H 0 0.15534 0.39413 - s + s 4 H 0 0.15539 0.39420 - s + s 5 H 0 0.15540 0.39421 @@ -7861,19 +7148,19 @@ NO ATOM L POPULATION *** ORBITAL= 7*** SPIN=BOTH SUM= 0.17797E+01 E=-0.79034E+00 ( -21.506eV) NO ATOM L POPULATION - s + s 1 C 0 0.21565 -0.46438 - px py pz - 1 C 1 0.07884 0.00001 -0.00002 -0.28079 - s + px pz py + 1 C 1 0.07884 0.00001 0.28079 0.00002 + s 2 Cl 0 0.44754 -0.66898 - px py pz - 2 Cl 1 0.03894 0.00002 -0.00001 0.19734 - s + px pz py + 2 Cl 1 0.03894 0.00002 -0.19734 0.00001 + s 3 H 0 0.07300 -0.27018 - s + s 4 H 0 0.07302 -0.27022 - s + s 5 H 0 0.07301 -0.27021 @@ -7914,6 +7201,7 @@ NO ATOM SPIN TOTAL s p d f UP 36.59% 63.41% 0.00% 0.00% UP 36.59% 63.41% 0.00% 0.00% TOTAL 36.59% 63.41% 0.00% 0.00% + into mulliken DOS ************************************************************* ** ** @@ -7927,10 +7215,10 @@ NO ATOM SPIN TOTAL s p d f pspw_APC data structure ----------------------- nga, ngs: 3 15 - Gc : 2.50000000000000 - APC gamma: 1 0.600000000000000 - APC gamma: 2 0.900000000000000 - APC gamma: 3 1.35000000000000 + Gc : 2.5000000000000000 + APC gamma: 1 0.59999999999999998 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000001 charge analysis on each atom ---------------------------- @@ -7959,64 +7247,863 @@ NO ATOM SPIN TOTAL s p d f === Electric Field at Atoms === - 1 C Atomic Electric Field =( 0.00064 -0.00028 0.10113 ) - (ion) =( 0.00000 0.00000 0.37896 ) - (electronic) =( 0.00064 -0.00028 -0.27783 ) - 2 Cl Atomic Electric Field =( -0.00027 0.00006 -0.05526 ) - (ion) =( 0.00000 0.00000 -0.47668 ) - (electronic) =( -0.00027 0.00006 0.42142 ) - 3 H Atomic Electric Field =( -0.02432 0.02419 -0.00739 ) - (ion) =( -0.68078 0.98439 0.60698 ) - (electronic) =( 0.65645 -0.96020 -0.61437 ) - 4 H Atomic Electric Field =( -0.01735 -0.02923 -0.00750 ) - (ion) =( -0.51212 -1.08176 0.60698 ) - (electronic) =( 0.49476 1.05253 -0.61448 ) - 5 H Atomic Electric Field =( 0.03476 -0.00397 -0.00663 ) - (ion) =( 1.19289 0.09737 0.60698 ) - (electronic) =( -1.15813 -0.10134 -0.61361 ) + 1 C Atomic Electric Field =( 0.00064 0.00028 -0.07866 ) + (ion) =( 0.00000 -0.00000 -0.37896 ) + (electronic) =( 0.00064 0.00028 0.30030 ) + 2 Cl Atomic Electric Field =( -0.00027 -0.00006 0.05079 ) + (ion) =( 0.00000 -0.00000 0.47668 ) + (electronic) =( -0.00027 -0.00006 -0.42589 ) + 3 H Atomic Electric Field =( -0.02449 -0.02425 -0.01463 ) + (ion) =( -0.68078 -0.98439 -0.60698 ) + (electronic) =( 0.65629 0.96014 0.59235 ) + 4 H Atomic Electric Field =( -0.01744 0.02929 -0.01453 ) + (ion) =( -0.51212 1.08176 -0.60698 ) + (electronic) =( 0.49468 -1.05248 0.59245 ) + 5 H Atomic Electric Field =( 0.03487 0.00404 -0.01536 ) + (ion) =( 1.19289 -0.09737 -0.60698 ) + (electronic) =( -1.15803 0.10142 0.59162 ) - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3cl.pspw.movecs + output psi filename:./ch3cl.pspw.movecs == Timing == cputime in seconds - prologue : 0.111945E+00 - main loop : 0.263111E+00 - epilogue : 0.638280E-01 - total : 0.438884E+00 - cputime/step: 0.657777E-01 ( 4 evalulations, 1 linesearches) + prologue : 0.176444E+00 + main loop : 0.369412E+00 + epilogue : 0.788419E-01 + total : 0.624698E+00 + cputime/step: 0.923530E-01 ( 4 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.885782E-01 0.221445E-01 - dot products : 0.113307E-01 0.283268E-02 - geodesic : 0.976896E-02 0.244224E-02 - ffm_dgemm : 0.103593E-02 0.258983E-03 - fmf_dgemm : 0.985884E-02 0.246471E-02 - m_diagonalize : 0.970344E-04 0.242586E-04 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.508897E-01 0.127224E-01 - local pseudopotentials : 0.190582E-01 0.476456E-02 - non-local pseudopotentials : 0.227957E-01 0.569892E-02 - hartree potentials : 0.000000E+00 0.000000E+00 - ion-ion interaction : 0.000000E+00 0.000000E+00 - structure factors : 0.352905E-01 0.882261E-02 - phase factors : 0.591258E-04 0.147815E-04 - masking and packing : 0.282676E-01 0.706691E-02 - queue fft : 0.258448E-01 0.646120E-02 - queue fft (serial) : 0.140792E-01 0.351980E-02 - queue fft (message passing): 0.108939E-01 0.272348E-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 +Time spent doing total step percent + total time : 0.625228E+00 0.156307E+00 100.0 % + i/o time : 0.258119E-01 0.645298E-02 4.1 % + FFTs : 0.157565E+00 0.393913E-01 25.2 % + dot products : 0.120730E-01 0.301825E-02 1.9 % + geodesic : 0.839734E-02 0.209933E-02 1.3 % + ffm_dgemm : 0.860694E-03 0.215174E-03 0.1 % + fmf_dgemm : 0.853919E-02 0.213480E-02 1.4 % + m_diagonalize : 0.106812E-03 0.267029E-04 0.0 % + exchange correlation : 0.691679E-01 0.172920E-01 11.1 % + local pseudopotentials : 0.356672E-01 0.891680E-02 5.7 % + non-local pseudopotentials : 0.292203E-01 0.730509E-02 4.7 % + structure factors : 0.441367E-01 0.110342E-01 7.1 % + phase factors : 0.231246E-04 0.578115E-05 0.0 % + masking and packing : 0.289981E-01 0.724953E-02 4.6 % + queue fft : 0.426378E-01 0.106595E-01 6.8 % + queue fft (serial) : 0.247420E-01 0.618549E-02 4.0 % + queue fft (message passing): 0.163341E-01 0.408353E-02 2.6 % + + >>> JOB COMPLETED AT Wed Sep 30 13:42:33 2015 <<< + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Wed Sep 30 13:42:33 2015 <<< + ================ input data ======================== + + input psi filename:./ch3cl.pspw.movecs + + initializing pspw_APC data structure + ------------------------------------ + nga, ngs: 3 15 + Gc : 2.5000000000000000 + APC gamma: 1 0.60000000000000009 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000003 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + number of threads : 1 + parallel io : off + + options: + boundary conditions = aperiodic (version4) + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge: 4.0000 lmax= 2 + comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.850 0.850 + + 2: Cl valence charge: 7.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + aperiodic cutoff radius : 1.000 + semicore corrections included : 1.300 (radius) 0.278 (charge) + cutoff = 1.340 1.450 1.450 + + 3: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + aperiodic cutoff radius : 1.000 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + C : 1 Cl : 1 H : 3 + + number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task) + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Wed Sep 30 13:42:33 2015 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2265842589E+02 -0.84788E-09 0.56132E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Wed Sep 30 13:42:34 2015 <<< + + +== Summary Of Results == + + number of electrons: spin up= 7.00000 down= 7.00000 (real space) + + total energy : -0.2265842589E+02 ( -0.45317E+01/ion) + total orbital energy: -0.6274069495E+01 ( -0.89630E+00/electron) + hartree energy : 0.3752700191E+02 ( 0.53610E+01/electron) + exc-corr energy : -0.5890995520E+01 ( -0.84157E+00/electron) + ion-ion energy : 0.1958181068E+02 ( 0.39164E+01/ion) + + kinetic (planewave) : 0.1118728913E+02 ( 0.15982E+01/electron) + V_local (planewave) : -0.8794977774E+02 ( -0.12564E+02/electron) + V_nl (planewave) : 0.2886245652E+01 ( 0.41232E+00/electron) + V_Coul (planewave) : 0.7505400381E+02 ( 0.10722E+02/electron) + V_xc. (planewave) : -0.7451830345E+01 ( -0.10645E+01/electron) + Virial Coefficient : -0.1560821252E+01 + + orbital energies: + -0.2625974E+00 ( -7.146eV) + -0.2626260E+00 ( -7.146eV) + -0.3777734E+00 ( -10.280eV) + -0.4081435E+00 ( -11.106eV) + -0.4083404E+00 ( -11.112eV) + -0.6272137E+00 ( -17.067eV) + -0.7903403E+00 ( -21.506eV) + + +== Virtual Orbital Calculation == + + + input epsi filename:./ch3cl.pspw.emovecs + orbital 1 current e=-0.424E-01 (error=0.137E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 2 current e=-0.273E-01 (error=0.957E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 3 current e= 0.144E-01 (error=0.965E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + orbital 4 current e= 0.151E-01 (error=0.631E-08) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) + + virtual orbital energies: + 0.1508656E-01 ( 0.411eV) + 0.1438815E-01 ( 0.392eV) + -0.2733390E-01 ( -0.744eV) + -0.4244900E-01 ( -1.155eV) + + + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** (Virtual Orbitals) ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Wed Sep 30 13:42 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C -0.000000 0.000000 -1.141269 +Cl -0.000000 0.000000 0.664540 +H -0.588356 -0.850753 -1.483189 +H -0.442596 0.934908 -1.483189 +H 1.030952 -0.084155 -1.483189 + + +== Atomic Orbital Expansion == + + C nodamping + Cl nodamping + H nodamping + + + ===================================================== + | POPULATION ANALYSIS OF VIRTUAL MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.32002E+00 E=-0.42449E-01 ( -1.155eV) + +NO ATOM L POPULATION + s + 1 C 0 0.02158 0.14690 + px pz py + 1 C 1 0.21782 -0.00007 -0.46672 -0.00020 + s + 2 Cl 0 0.00563 -0.07504 + px pz py + 2 Cl 1 0.27259 0.00004 -0.52210 0.00011 + s + 3 H 0 0.16032 -0.40040 + s + 4 H 0 0.16085 -0.40106 + s + 5 H 0 0.16121 -0.40151 + + +=== DISTRIBUTION === + + 1(C ) 0.2394 2(Cl ) 0.2782 3(H ) 0.1603 4(H ) 0.1608 + 5(H ) 0.1612 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.5096 0.4904 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.20941E+00 E=-0.27334E-01 ( -0.744eV) + +NO ATOM L POPULATION + s + 1 C 0 0.02304 -0.15179 + px pz py + 1 C 1 0.64793 0.00019 0.80494 -0.00020 + s + 2 Cl 0 0.00630 0.07936 + px pz py + 2 Cl 1 0.25158 -0.00010 0.50157 0.00005 + s + 3 H 0 0.02365 -0.15379 + s + 4 H 0 0.02379 -0.15423 + s + 5 H 0 0.02372 -0.15401 + + +=== DISTRIBUTION === + + 1(C ) 0.6710 2(Cl ) 0.2579 3(H ) 0.0237 4(H ) 0.0238 + 5(H ) 0.0237 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1005 0.8995 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.45017E-01 E= 0.14388E-01 ( 0.392eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00006 + px pz py + 1 C 1 0.00884 0.09105 -0.00714 -0.02239 + s + 2 Cl 0 0.00000 0.00188 + px pz py + 2 Cl 1 0.01419 -0.11635 0.00928 0.02374 + s + 3 H 0 0.09588 -0.30965 + s + 4 H 0 0.22478 -0.47411 + s + 5 H 0 0.65630 0.81012 + + +=== DISTRIBUTION === + + 1(C ) 0.0088 2(Cl ) 0.0142 3(H ) 0.0959 4(H ) 0.2248 + 5(H ) 0.6563 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.9770 0.0230 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.40389E-01 E= 0.15087E-01 ( 0.411eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 -0.00055 + px pz py + 1 C 1 0.00055 -0.00022 0.00169 -0.02337 + s + 2 Cl 0 0.00000 -0.00029 + px pz py + 2 Cl 1 0.01321 0.02206 -0.00159 0.11280 + s + 3 H 0 0.55059 0.74201 + s + 4 H 0 0.42698 -0.65344 + s + 5 H 0 0.00867 -0.09310 + + +=== DISTRIBUTION === + + 1(C ) 0.0005 2(Cl ) 0.0132 3(H ) 0.5506 4(H ) 0.4270 + 5(H ) 0.0087 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.9862 0.0138 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 0.91976 0.04462 0.87514 + 1 C DOWN 0.91976 0.04462 0.87514 + 2 Cl UP 0.56350 0.01193 0.55156 + 2 Cl DOWN 0.56350 0.01193 0.55156 + 3 H UP 0.83044 0.83044 + 3 H DOWN 0.83044 0.83044 + 4 H UP 0.83640 0.83640 + 4 H DOWN 0.83640 0.83640 + 5 H UP 0.84990 0.84990 + 5 H DOWN 0.84990 0.84990 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 64.33% 35.67% 0.00% 0.00% + UP 64.33% 35.67% 0.00% 0.00% + TOTAL 64.33% 35.67% 0.00% 0.00% + into mulliken DOS + + output epsi filename:./ch3cl.pspw.emovecs + + Total PSPW energy : -0.2265842589E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0000, 0.0000, -0.5357 ) +spin down ( -0.0000, 0.0000, -0.5357 ) + total ( -0.0000, 0.0000, -0.5357 ) +ionic ( -0.0000, 0.0000, -0.5889 ) +crystal ( 0.0147, 0.0036, 0.1858 ) + + +== Crystal Dipole == + +mu = ( 0.2059, 0.0500, 10.1007 ) au +|mu| = 10.1029 au, 25.6776 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0003, -0.0002, -0.7455 ) au +|mu| = 0.7455 au, 1.8948 Debye + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Wed Sep 30 13:42 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 5 + +C -0.000000 0.000000 -1.141269 +Cl -0.000000 0.000000 0.664540 +H -0.588356 -0.850753 -1.483189 +H -0.442596 0.934908 -1.483189 +H 1.030952 -0.084155 -1.483189 + + +== Atomic Orbital Expansion == + + C nodamping + Cl nodamping + H nodamping + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 1*** SPIN=BOTH SUM= 0.90225E+00 E=-0.26260E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00004 + px pz py + 1 C 1 0.02495 0.02055 -0.00001 0.15660 + s + 2 Cl 0 0.00000 -0.00001 + px pz py + 2 Cl 1 0.93259 -0.12536 0.00003 -0.95754 + s + 3 H 0 0.02239 0.14964 + s + 4 H 0 0.02000 -0.14142 + s + 5 H 0 0.00007 -0.00820 + + +=== DISTRIBUTION === + + 1(C ) 0.0249 2(Cl ) 0.9326 3(H ) 0.0224 4(H ) 0.0200 + 5(H ) 0.0001 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0425 0.9575 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 2*** SPIN=BOTH SUM= 0.90231E+00 E=-0.26263E+00 ( -7.146eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00004 + px pz py + 1 C 1 0.02485 0.15631 -0.00005 -0.02045 + s + 2 Cl 0 0.00000 -0.00007 + px pz py + 2 Cl 1 0.93280 -0.95764 0.00013 0.12538 + s + 3 H 0 0.00590 0.07684 + s + 4 H 0 0.00829 0.09106 + s + 5 H 0 0.02816 -0.16780 + + +=== DISTRIBUTION === + + 1(C ) 0.0249 2(Cl ) 0.9328 3(H ) 0.0059 4(H ) 0.0083 + 5(H ) 0.0282 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.0424 0.9576 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 3*** SPIN=BOTH SUM= 0.11616E+01 E=-0.37777E+00 ( -10.280eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00063 -0.02504 + px pz py + 1 C 1 0.36286 -0.00018 -0.60238 -0.00029 + s + 2 Cl 0 0.01869 -0.13672 + px pz py + 2 Cl 1 0.53137 0.00004 0.72895 -0.00011 + s + 3 H 0 0.02887 -0.16991 + s + 4 H 0 0.02878 -0.16964 + s + 5 H 0 0.02880 -0.16970 + + +=== DISTRIBUTION === + + 1(C ) 0.3635 2(Cl ) 0.5501 3(H ) 0.0289 4(H ) 0.0288 + 5(H ) 0.0288 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.1058 0.8942 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40814E+00 ( -11.106eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00005 + px pz py + 1 C 1 0.58495 0.13551 -0.00018 0.75272 + s + 2 Cl 0 0.00000 -0.00003 + px pz py + 2 Cl 1 0.10311 0.05687 0.00025 0.31603 + s + 3 H 0 0.17229 0.41507 + s + 4 H 0 0.13772 -0.37110 + s + 5 H 0 0.00194 -0.04399 + + +=== DISTRIBUTION === + + 1(C ) 0.5850 2(Cl ) 0.1031 3(H ) 0.1723 4(H ) 0.1377 + 5(H ) 0.0019 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3119 0.6881 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14802E+01 E=-0.40834E+00 ( -11.112eV) + +NO ATOM L POPULATION + s + 1 C 0 0.00000 0.00000 + px pz py + 1 C 1 0.58518 0.75287 -0.00006 -0.13549 + s + 2 Cl 0 0.00000 -0.00001 + px pz py + 2 Cl 1 0.10294 0.31577 0.00010 -0.05683 + s + 3 H 0 0.03565 0.18882 + s + 4 H 0 0.07029 0.26513 + s + 5 H 0 0.20594 -0.45380 + + +=== DISTRIBUTION === + + 1(C ) 0.5852 2(Cl ) 0.1029 3(H ) 0.0357 4(H ) 0.0703 + 5(H ) 0.2059 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.3119 0.6881 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 6*** SPIN=BOTH SUM= 0.18504E+01 E=-0.62721E+00 ( -17.067eV) + +NO ATOM L POPULATION + s + 1 C 0 0.30411 0.55146 + px pz py + 1 C 1 0.06641 -0.00003 0.25769 -0.00003 + s + 2 Cl 0 0.09449 -0.30739 + px pz py + 2 Cl 1 0.06886 0.00004 0.26242 -0.00000 + s + 3 H 0 0.15534 0.39413 + s + 4 H 0 0.15539 0.39420 + s + 5 H 0 0.15540 0.39421 + + +=== DISTRIBUTION === + + 1(C ) 0.3705 2(Cl ) 0.1634 3(H ) 0.1553 4(H ) 0.1554 + 5(H ) 0.1554 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.8647 0.1353 0.0000 0.0000 + + +------------------------------------------------------------------------------ + + +*** ORBITAL= 7*** SPIN=BOTH SUM= 0.17797E+01 E=-0.79034E+00 ( -21.506eV) + +NO ATOM L POPULATION + s + 1 C 0 0.21565 -0.46438 + px pz py + 1 C 1 0.07884 0.00001 0.28079 0.00002 + s + 2 Cl 0 0.44754 -0.66898 + px pz py + 2 Cl 1 0.03894 0.00002 -0.19734 0.00001 + s + 3 H 0 0.07300 -0.27018 + s + 4 H 0 0.07302 -0.27022 + s + 5 H 0 0.07301 -0.27021 + + +=== DISTRIBUTION === + + 1(C ) 0.2945 2(Cl ) 0.4865 3(H ) 0.0730 4(H ) 0.0730 + 5(H ) 0.0730 + + +== ANGULAR MOMENTUM POPULATIONS === + + s p d f + 0.8822 0.1178 0.0000 0.0000 + + + ======================================== + | POPULATION ANALYSIS ON EACH ATOM | + ======================================== + + +NO ATOM SPIN TOTAL s p d f + 1 C UP 2.24842 0.52038 1.72803 + 1 C DOWN 2.24842 0.52038 1.72803 + 2 Cl UP 3.27134 0.56072 2.71062 + 2 Cl DOWN 3.27134 0.56072 2.71062 + 3 H UP 0.49344 0.49344 + 3 H DOWN 0.49344 0.49344 + 4 H UP 0.49350 0.49350 + 4 H DOWN 0.49350 0.49350 + 5 H UP 0.49331 0.49331 + 5 H DOWN 0.49331 0.49331 + + + +=== TOTAL ANGULAR MOMENTUM POPULATION === + + SPIN s p d f + UP 36.59% 63.41% 0.00% 0.00% + UP 36.59% 63.41% 0.00% 0.00% + TOTAL 36.59% 63.41% 0.00% 0.00% + into mulliken DOS + + ************************************************************* + ** ** + ** PSPW Atomic Point Charge (APC) Analysis ** + ** ** + ** Point charge analysis based on paper by P.E. Blochl ** + ** (J. Chem. Phys. vol 103, page 7422, 1995) ** + ** ** + ************************************************************* + + pspw_APC data structure + ----------------------- + nga, ngs: 3 15 + Gc : 2.5000000000000000 + APC gamma: 1 0.60000000000000009 + APC gamma: 2 0.90000000000000002 + APC gamma: 3 1.3500000000000003 + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + -- ---- ------- ------- ------- + 1 C -3.791 4.000 0.209 + 2 Cl -7.166 7.000 -0.166 + 3 H -1.014 1.000 -0.014 + 4 H -1.014 1.000 -0.014 + 5 H -1.014 1.000 -0.014 + Total Q -14.000 14.000 -0.000 + + + gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + -- ---- ------- ------- ------- ------- + 1 C 4.000 0.257 -0.930 -3.118 + 2 Cl 7.000 -3.847 8.967 -12.287 + 3 H 1.000 -0.983 1.106 -1.137 + 4 H 1.000 -0.984 1.108 -1.138 + 5 H 1.000 -0.987 1.114 -1.141 + + +=== Electric Field at Atoms === + + 1 C Atomic Electric Field =( 0.00064 0.00028 -0.07866 ) + (ion) =( 0.00000 -0.00000 -0.37896 ) + (electronic) =( 0.00064 0.00028 0.30030 ) + 2 Cl Atomic Electric Field =( -0.00027 -0.00006 0.05079 ) + (ion) =( 0.00000 -0.00000 0.47668 ) + (electronic) =( -0.00027 -0.00006 -0.42589 ) + 3 H Atomic Electric Field =( -0.02449 -0.02425 -0.01463 ) + (ion) =( -0.68078 -0.98439 -0.60698 ) + (electronic) =( 0.65629 0.96014 0.59235 ) + 4 H Atomic Electric Field =( -0.01744 0.02929 -0.01453 ) + (ion) =( -0.51212 1.08176 -0.60698 ) + (electronic) =( 0.49468 -1.05248 0.59245 ) + 5 H Atomic Electric Field =( 0.03487 0.00404 -0.01536 ) + (ion) =( 1.19289 -0.09737 -0.60698 ) + (electronic) =( -1.15803 0.10142 0.59162 ) + + output psi filename:./ch3cl.pspw.movecs + + +== Timing == + +cputime in seconds + prologue : 0.175776E+00 + main loop : 0.366481E+00 + epilogue : 0.771799E-01 + total : 0.619437E+00 + cputime/step: 0.916203E-01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step percent + total time : 0.620144E+00 0.155036E+00 100.0 % + i/o time : 0.230219E-01 0.575548E-02 3.7 % + FFTs : 0.157197E+00 0.392992E-01 25.3 % + dot products : 0.128243E-01 0.320606E-02 2.1 % + geodesic : 0.962806E-02 0.240701E-02 1.6 % + ffm_dgemm : 0.938893E-03 0.234723E-03 0.2 % + fmf_dgemm : 0.896620E-02 0.224155E-02 1.4 % + m_diagonalize : 0.131845E-03 0.329614E-04 0.0 % + exchange correlation : 0.695059E-01 0.173765E-01 11.2 % + local pseudopotentials : 0.342340E-01 0.855851E-02 5.5 % + non-local pseudopotentials : 0.294893E-01 0.737232E-02 4.8 % + structure factors : 0.404124E-01 0.101031E-01 6.5 % + phase factors : 0.207414E-04 0.518535E-05 0.0 % + masking and packing : 0.273385E-01 0.683463E-02 4.4 % + queue fft : 0.450172E-01 0.112543E-01 7.3 % + queue fft (serial) : 0.253917E-01 0.634792E-02 4.1 % + queue fft (message passing): 0.176164E-01 0.440409E-02 2.8 % + + >>> JOB COMPLETED AT Wed Sep 30 13:42:34 2015 <<< + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- - >>> JOB COMPLETED AT Tue Oct 26 15:07:57 2010 <<< - Task times cpu: 0.4s wall: 0.4s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -8028,10 +8115,11 @@ Time spent doing total step create destroy get put acc scatter gather read&inc calls: 8 8 97 10 0 0 0 0 -number of processes/call 1.62e+00 4.00e+00 0.00e+00 0.00e+00 0.00e+00 +number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 2.61e+04 9.68e+03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.80e+04 7.04e+03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 2112 bytes +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 7744 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -8040,18 +8128,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 295 19 + maximum number of blocks 332 19 current total bytes 0 0 - maximum total bytes 12739632 2170744 - maximum total K-bytes 12740 2171 - maximum total M-bytes 13 3 - - - NWChem Input Module - ------------------- - - - + maximum total bytes 47281736 8680040 + maximum total K-bytes 47282 8681 + maximum total M-bytes 48 9 CITATION @@ -8067,20 +8148,24 @@ MA usage statistics: Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, + A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - 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. + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 23.2s wall: 23.8s + Total times cpu: 31.6s wall: 31.6s