diff --git a/QA/tests/band/band.out b/QA/tests/band/band.out index f01bbb5d5a..cb245740a3 100644 --- a/QA/tests/band/band.out +++ b/QA/tests/band/band.out @@ -1,5 +1,5 @@ - argument 1 = band.nw - + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/band/band.nw + ============================== echo of input deck ============================== @@ -30,6 +30,7 @@ N 0.00000000d0 -0.33333330d0 0.37700000d0 N 0.00000000d0 0.00000000d0 -0.12300000d0 end +set nwpw:cutoff_boot_psi .false. #***** setup the nwpw gamma point code **** nwpw simulation_cell @@ -105,26 +106,26 @@ task band energy - - - Northwest Computational Chemistry Package (NWChem) 6.0 - ------------------------------------------------------ - - + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -140,57 +141,60 @@ task band energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 15:10:15 2010 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/../binaries/nwchem_intel + date = Sat May 29 12:01:49 2021 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = band.nw - prefix = band. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.db - status = startup - nproc = 4 - time left = -1s + compiled = Fri_May_28_17:37:48_2021 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = 7.0.0 + nwchem revision = b260c7c2 + ga revision = 5.8.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/band/band.nw + prefix = band. + data base = ./band.db + status = startup + nproc = 3 + time left = -1s Memory information ------------------ - heap = 2949121 doubles = 22.5 Mbytes - stack = 2949121 doubles = 22.5 Mbytes - global = 5898240 doubles = 45.0 Mbytes (distinct from heap & stack) - total = 11796482 doubles = 90.0 Mbytes + heap = 4587514 doubles = 35.0 Mbytes + stack = 4587519 doubles = 35.0 Mbytes + global = 2621440 doubles = 20.0 Mbytes (distinct from heap & stack) + total = 11796473 doubles = 90.0 Mbytes verify = yes hardfail = no 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 = . + + + + NWChem Input Module ------------------- - - + + GaN 8 atom cubic cell --------------------- - + !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ga 31.0000 2.96000000 5.12750000 4.82650000 @@ -201,32 +205,32 @@ task band energy 6 N 7.0000 2.96000000 1.70916701 3.63918100 7 N 7.0000 0.00000000 6.83666701 3.63918100 8 N 7.0000 0.00000000 0.00000000 8.46568100 - + Lattice Parameters ------------------ - + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - + a1=< 5.920 0.000 0.000 > a2=< 0.000 10.255 0.000 > a3=< 0.000 0.000 9.653 > a= 5.920 b= 10.255 c= 9.653 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 586.0 - + reciprocal lattice vectors in a.u. - - b1=< 1.061 0.000 0.000 > - b2=< 0.000 0.613 0.000 > + + b1=< 1.061 0.000 -0.000 > + b2=< -0.000 0.613 -0.000 > b3=< 0.000 0.000 0.651 > - + Atomic Mass ----------- - + Ga 68.925700 N 14.003070 - - + + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -268,7 +272,7 @@ task band energy * * * NWPW PSPW Calculation * * * - * [ (Grassman/Stiefel manifold implementation) ] * + * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * @@ -279,28 +283,37 @@ task band energy * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Oct 26 15:10:15 2010 <<< + >>> JOB STARTED AT Sat May 29 12:01:49 2021 <<< ================ input data ======================== - library name resolved from: .nwchemrc - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: < + /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/src/nwpw/libraryps/> Generating 1d pseudopotential for Ga - - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.vpp - library name resolved from: .nwchemrc - NWCHEM_NWPW_LIBRARY set to: + + Generated formatted_filename: ./Ga.vpp + library name resolved from: compiled reference + NWCHEM_NWPW_LIBRARY set to: < + /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/src/nwpw/libraryps/> Generating 1d pseudopotential for N + + Generated formatted_filename: ./N.vpp + random planewave guess, initial psi: + band.movecs + - spin, nalpha, nbeta: 1 16 + 0 - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.vpp - random planewave guess, initial psi:band.movecs - - spin, nalpha, nbeta: 1 16 0 + input psi filename:./band.movecs - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs - Warning - Gram-Schmidt being performed on psi: 16.0000000000000 10.8210191970224 16.0000000000000 5.17898080297764 + Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. + - exact norm=0.160000E+02 norm=0.108470E+02 corrected norm=0.160000E+02 (error=0.515296E+01) - number of processors used: 4 - processor grid : 4 x 1 - parallel mapping : hilbert + + number of processors used: 3 + processor grid : 3 x 1 + parallel mapping :2d-hilbert parallel mapping : balanced + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) @@ -308,52 +321,52 @@ task band energy exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Ga core charge: 3.0000 lmax= 2 + 1: Ga valence charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.128 1.506 2.118 - - 2: N core charge: 5.0000 lmax= 2 + + 2: N valence charge: 5.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 - + total charge: 0.000 atomic composition: - Ga : 4 N : 4 + Ga : 4 N : 4 - number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) - number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) + number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) + number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 5.920 0.000 0.000 > a2=< 0.000 10.255 0.000 > a3=< 0.000 0.000 9.653 > - reciprocal: b1=< 1.061 0.000 0.000 > - b2=< 0.000 0.613 0.000 > + reciprocal: b1=< 1.061 0.000 -0.000 > + b2=< -0.000 0.613 -0.000 > b3=< 0.000 0.000 0.651 > lattice: a= 5.920 b= 10.255 c= 9.653 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 586.0 - density cutoff= 10.000 fft= 16x 16x 16( 446 waves 111 per task) - wavefnc cutoff= 10.000 fft= 16x 16x 16( 446 waves 111 per task) - ewald summation: cut radius= 1.88 and 8 - madelung= 1.58898112 + density cutoff= 10.000 fft= 16x 16x 16( 446 waves 150 per task) + wavefnc cutoff= 10.000 fft= 16x 16x 16( 446 waves 150 per task) + Ewald summation: cut radius= 1.88 and 8 + Madelung Wigner-Seitz= 1.58898112 (alpha= 2.56142478 rs= 5.19131071) 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 ) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -363,142 +376,136 @@ task band energy ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Tue Oct 26 15:10:16 2010 <<< + >>> ITERATION STARTED AT Sat May 29 12:01:49 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed - 10 -0.4511269825E+02 -0.30112E+00 0.22417E+01 + 10 -0.4551840167E+02 -0.32084E+00 0.21726E+01 - 10 steepest descent iterations performed - 20 -0.4648853474E+02 -0.66635E-01 0.83498E-01 + 20 -0.4654071558E+02 -0.28295E-01 0.49761E-01 - 10 steepest descent iterations performed - 30 -0.4668325778E+02 -0.65612E-02 0.13946E-01 - 40 -0.4670543632E+02 -0.51735E-03 0.35224E-02 - 50 -0.4670721816E+02 -0.50781E-04 0.26063E-03 - 60 -0.4670735701E+02 -0.15935E-05 0.22588E-04 - 70 -0.4670736111E+02 -0.11414E-06 0.23507E-06 - 80 -0.4670736121E+02 -0.92963E-07 0.23769E-08 + 30 -0.4666675509E+02 -0.70003E-02 0.15626E-01 + 40 -0.4670195031E+02 -0.16768E-02 0.94227E-02 + 50 -0.4670692578E+02 -0.10357E-03 0.88671E-03 + 60 -0.4670729629E+02 -0.11482E-04 0.62973E-04 + 70 -0.4670735641E+02 -0.16747E-05 0.20675E-04 + 80 -0.4670736093E+02 -0.11501E-06 0.35596E-06 + 90 -0.4670736102E+02 -0.89197E-07 0.25555E-08 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Tue Oct 26 15:10:17 2010 <<< + >>> ITERATION ENDED AT Sat May 29 12:01:51 2021 <<< == Summary Of Results == - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.4670736121E+02 ( -0.58384E+01/ion) - total orbital energy: 0.2046631066E+01 ( 0.12791E+00/electron) - hartree energy : 0.9902996428E+01 ( 0.61894E+00/electron) - exc-corr energy : -0.1329222277E+02 ( -0.83076E+00/electron) + total energy : -0.4670736102E+02 ( -0.58384E+01/ion) + total orbital energy: 0.2046676633E+01 ( 0.12792E+00/electron) + hartree energy : 0.9903045056E+01 ( 0.61894E+00/electron) + exc-corr energy : -0.1329223303E+02 ( -0.83076E+00/electron) ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) - kinetic (planewave) : 0.2846763780E+02 ( 0.17792E+01/electron) - V_local (planewave) : -0.2934398068E+02 ( -0.18340E+01/electron) - V_nl (planewave) : 0.5050216234E+00 ( 0.31564E-01/electron) - V_Coul (planewave) : 0.1980599286E+02 ( 0.12379E+01/electron) - V_xc. (planewave) : -0.1738804054E+02 ( -0.10868E+01/electron) - Virial Coefficient : -0.9281067477E+00 + kinetic (planewave) : 0.2846762793E+02 ( 0.17792E+01/electron) + V_local (planewave) : -0.2934403255E+02 ( -0.18340E+01/electron) + V_nl (planewave) : 0.5050452032E+00 ( 0.31565E-01/electron) + V_Coul (planewave) : 0.1980609011E+02 ( 0.12379E+01/electron) + V_xc. (planewave) : -0.1738805406E+02 ( -0.10868E+01/electron) + Virial Coefficient : -0.9281051221E+00 orbital energies: - 0.2993373E+00 ( 8.145eV) - 0.2990278E+00 ( 8.137eV) - 0.2971352E+00 ( 8.086eV) - 0.2627997E+00 ( 7.151eV) - 0.2535420E+00 ( 6.899eV) - 0.2527827E+00 ( 6.879eV) - 0.1947522E+00 ( 5.300eV) - 0.1809225E+00 ( 4.923eV) - 0.1079714E+00 ( 2.938eV) - 0.6383514E-01 ( 1.737eV) - 0.1282419E-01 ( 0.349eV) - -0.8698547E-02 ( -0.237eV) - -0.2553932E+00 ( -6.950eV) - -0.2824950E+00 ( -7.687eV) - -0.2865662E+00 ( -7.798eV) - -0.3684617E+00 ( -10.026eV) + 0.2993388E+00 ( 8.145eV) + 0.2990295E+00 ( 8.137eV) + 0.2971382E+00 ( 8.086eV) + 0.2628011E+00 ( 7.151eV) + 0.2535430E+00 ( 6.899eV) + 0.2527836E+00 ( 6.879eV) + 0.1947535E+00 ( 5.300eV) + 0.1809236E+00 ( 4.923eV) + 0.1079718E+00 ( 2.938eV) + 0.6384107E-01 ( 1.737eV) + 0.1282195E-01 ( 0.349eV) + -0.8698539E-02 ( -0.237eV) + -0.2553902E+00 ( -6.950eV) + -0.2824932E+00 ( -7.687eV) + -0.2865656E+00 ( -7.798eV) + -0.3684603E+00 ( -10.026eV) - Total PSPW energy : -0.4670736121E+02 + Total PSPW energy : -0.4670736102E+02 === Spin Contamination === - - = 0.00000000000000 - = 0.00000000000000 - + + = 0.000000000000000E+000 + = 0.000000000000000E+000 + == Center of Charge == -spin up ( 0.0000, -0.3785, 0.6527 ) -spin down ( 0.0000, -0.3785, 0.6527 ) - total ( 0.0000, -0.3785, 0.6527 ) +spin up ( 0.0001, -0.3785, 0.6527 ) +spin down ( 0.0001, -0.3785, 0.6527 ) + total ( 0.0001, -0.3785, 0.6527 ) ionic ( 1.4800, 0.8546, 1.6712 ) -crystal ( 0.0000, 0.0000, 0.1008 ) - - -== Crystal Dipole == - -mu = ( -0.0011, 12.1120, -17.6598 ) au -|mu| = 21.4142 au, 54.4264 Debye == Molecular Dipole wrt Center of Mass == -mu = ( 47.3589, 39.4586, 32.5917 ) au -|mu| = 69.7286 au, 177.2221 Debye +mu = ( 47.3584, 39.4586, 32.5914 ) au +|mu| = 69.7280 au, 177.2207 Debye - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs + output psi filename:./band.movecs == Timing == cputime in seconds - prologue : 0.114256E+01 - main loop : 0.101792E+01 - epilogue : 0.758123E-02 - total : 0.216806E+01 - cputime/step: 0.524702E-02 ( 194 evalulations, 71 linesearches) + prologue : 0.503668E+00 + main loop : 0.122643E+01 + epilogue : 0.643601E-02 + total : 0.173653E+01 + cputime/step: 0.570430E-02 ( 215 evalulations, 81 linesearches) -Time spent doing total step - FFTs : 0.360075E-01 0.185606E-03 - dot products : 0.102598E+00 0.528854E-03 - geodesic : 0.200529E+00 0.103366E-02 - ffm_dgemm : 0.265233E-01 0.136718E-03 - fmf_dgemm : 0.103692E+00 0.534494E-03 - m_diagonalize : 0.623888E-02 0.321592E-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 : 0.738866E-01 0.380859E-03 - local pseudopotentials : 0.233889E-03 0.120561E-05 - non-local pseudopotentials : 0.146344E+00 0.754349E-03 - hartree potentials : 0.531706E-02 0.274075E-04 - ion-ion interaction : 0.942619E-01 0.485886E-03 - structure factors : 0.281451E-02 0.145078E-04 - phase factors : 0.300397E-04 0.154844E-06 - masking and packing : 0.496989E-01 0.256180E-03 - queue fft : 0.302943E+00 0.156156E-02 - queue fft (serial) : 0.160937E+00 0.829574E-03 - queue fft (message passing): 0.126623E+00 0.652695E-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 - - >>> JOB COMPLETED AT Tue Oct 26 15:10:17 2010 <<< - - Task times cpu: 2.1s wall: 2.2s - +Time spent doing total step percent + total time : 0.173817E+01 0.808453E-02 100.0 % + i/o time : 0.473719E+00 0.220335E-02 27.3 % + FFTs : 0.721978E-01 0.335804E-03 4.2 % + dot products : 0.508757E-01 0.236631E-03 2.9 % + geodesic : 0.953522E-01 0.443499E-03 5.5 % + ffm_dgemm : 0.912178E-02 0.424269E-04 0.5 % + fmf_dgemm : 0.834864E-02 0.388309E-04 0.5 % + mmm_dgemm : 0.180957E-02 0.841660E-05 0.1 % + m_diagonalize : 0.113385E-01 0.527370E-04 0.7 % + exchange correlation : 0.350054E-01 0.162816E-03 2.0 % + local pseudopotentials : 0.426340E-04 0.198298E-06 0.0 % + non-local pseudopotentials : 0.300600E-01 0.139814E-03 1.7 % + hartree potentials : 0.425437E-02 0.197878E-04 0.2 % + ion-ion interaction : 0.264377E-01 0.122966E-03 1.5 % + structure factors : 0.174247E-02 0.810452E-05 0.1 % + phase factors : 0.427605E-05 0.198886E-07 0.0 % + masking and packing : 0.329643E+00 0.153323E-02 19.0 % + queue fft : 0.881491E+00 0.409996E-02 50.7 % + queue fft (serial) : 0.135937E+00 0.632267E-03 7.8 % + queue fft (message passing): 0.739551E+00 0.343977E-02 42.5 % + non-local psp FFM : 0.195865E-01 0.910999E-04 1.1 % + non-local psp FMF : 0.373490E-02 0.173716E-04 0.2 % + non-local psp FFM A : 0.121296E-02 0.564168E-05 0.1 % + non-local psp FFM B : 0.111616E-01 0.519146E-04 0.6 % + + >>> JOB COMPLETED AT Sat May 29 12:01:51 2021 <<< + Task times cpu: 1.8s wall: 1.7s + + NWChem Input Module ------------------- - - + + ********************************************************** * * * NWPW BAND Calculation * * * - * [(bundled Grassman/Stiefel manifold implementation)] * + * [(bundled Grassmann/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * @@ -506,41 +513,43 @@ Time spent doing total step * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * - * slabs, and polymers. Developed by Eric J. Bylaska * - * , Edoardo Apra, and Patrick Nichols. * + * slabs, and polymers. Developed by Eric J. Bylaska, * + * Edoardo Apra, and Patrick Nichols. * * * ********************************************************** - >>> JOB STARTED AT Tue Oct 26 15:10:17 2010 <<< + >>> JOB STARTED AT Sat May 29 12:01:51 2021 <<< ================ input data ======================== - - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp - - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp - + + Generated formatted_filename: ./Ga.cpp + + Generated formatted_filename: ./N.cpp + + converting wavefunctions from pspw format to band format - filename converted : band.movecs - pspw filename moved to: band.movecs.pspw + filename converted : ./band.movecs + pspw filename moved to: ./band.movecs.pspw - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs + input psi filename:./band.movecs - number of processors used: 4 - processor grid : 4 x 1 x 1 - parallel mapping : hilbert + number of processors used: 3 + processor grid : 3 x 1 x 1 + parallel mapping : 2d-hilbert + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) electron spin = restricted - exchange-correlation = Vosko et al parameterization + exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Ga core charge: 3.0 lmax=2 + 1: Ga core charge: 3.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.128 1.506 2.118 - 2: N core charge: 5.0 lmax=2 + 2: N core charge: 5.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -553,35 +562,35 @@ Time spent doing total step atomic composition: Ga : 4 N : 4 - number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) - number of orbitals: spin up= 16 spin down= 16 (fourier space) + number of electrons: spin up= 16.00 spin down= 16.00 (Fourier space) + number of orbitals: spin up= 16 spin down= 16 (Fourier space) supercell: lattice: a1=< 5.920 0.000 0.000 > a2=< 0.000 10.255 0.000 > a3=< 0.000 0.000 9.653 > - reciprocal: b1=< 1.061 0.000 0.000 > - b2=< 0.000 0.613 0.000 > + reciprocal: b1=< 1.061 0.000 -0.000 > + b2=< -0.000 0.613 -0.000 > b3=< 0.000 0.000 0.651 > + lattice: a= 5.920 b= 10.255 c= 9.653 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 586.0 - lattice: a= 5.920 b= 10.255 c= 9.653 - alpha= 90.000 beta= 90.000 gamma= 90.000 - volume : 586.0 - ewald summation: cut radius= 1.88 and 8 - madelung= 1.58898112 + Ewald summation: cut radius= 1.88 and 8 + Madelung Wigner-Seitz= 1.58898112 (alpha= 2.56142478 rs= 5.19131071) brillouin zone: - number of zone points: 1 + number of zone points: 1 (reduced from 1 zone points without symmetry) weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: - density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) - wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) + density cutoff= 10.000 fft= 16x 16x 16( 891 waves 297 per task) + wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 891 waves 297 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 ) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -589,32 +598,32 @@ Time spent doing total step ======== bundled Grassmann lmbfgs iteration ======== - >>> ITERATION STARTED AT Tue Oct 26 15:10:17 2010 <<< + >>> ITERATION STARTED AT Sat May 29 12:01:51 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 steepest descent iterations performed - 10 -0.4670736126E+02 -0.32554E-07 0.18769E-09 + 10 -0.4670736108E+02 -0.38494E-07 0.20046E-09 *** tolerance ok. iteration terminated. - >>> ITERATION ENDED AT Tue Oct 26 15:10:18 2010 <<< + >>> ITERATION ENDED AT Sat May 29 12:01:51 2021 <<< ============= summary of results ================= - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) - total energy : -0.4670736126E+02 ( -0.58384E+01/ion) - total orbital energy: 0.2046628579E+01 ( 0.12791E+00/electron) - hartree energy : 0.9902993817E+01 ( 0.61894E+00/electron) - exc-corr energy : -0.1329222221E+02 ( -0.83076E+00/electron) + total energy : -0.4670736108E+02 ( -0.58384E+01/ion) + total orbital energy: 0.2046667576E+01 ( 0.12792E+00/electron) + hartree energy : 0.9903035198E+01 ( 0.61894E+00/electron) + exc-corr energy : -0.1329223027E+02 ( -0.83076E+00/electron) ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) - K.S. kinetic energy : 0.2846763128E+02 ( 0.17792E+01/electron) - K.S. V_l energy : -0.2934397297E+02 ( -0.18340E+01/electron) - K.S. V_nl energy : 0.5050224332E+00 ( 0.31564E-01/electron) - K.S. V_Hart energy : 0.1980598763E+02 ( 0.12379E+01/electron) - K.S. V_xc energy : -0.1738803980E+02 ( -0.10868E+01/electron) + K.S. kinetic energy : 0.2846764876E+02 ( 0.17792E+01/electron) + K.S. V_l energy : -0.2934402738E+02 ( -0.18340E+01/electron) + K.S. V_nl energy : 0.5050262291E+00 ( 0.31564E-01/electron) + K.S. V_Hart energy : 0.1980607040E+02 ( 0.12379E+01/electron) + K.S. V_xc energy : -0.1738805042E+02 ( -0.10868E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) - Virial Coefficient : -0.9281068186E+00 + Virial Coefficient : -0.9281054929E+00 Brillouin zone point: 1 weight= 1.000000 @@ -622,85 +631,76 @@ Time spent doing total step =< 0.000 0.000 0.000> orbital energies: - 0.2993371E+00 ( 8.145eV) occ=1.000 - 0.2990276E+00 ( 8.137eV) occ=1.000 - 0.2971355E+00 ( 8.086eV) occ=1.000 - 0.2627996E+00 ( 7.151eV) occ=1.000 - 0.2535420E+00 ( 6.899eV) occ=1.000 - 0.2527823E+00 ( 6.879eV) occ=1.000 - 0.1947522E+00 ( 5.300eV) occ=1.000 - 0.1809225E+00 ( 4.923eV) occ=1.000 - 0.1079713E+00 ( 2.938eV) occ=1.000 - 0.6383554E-01 ( 1.737eV) occ=1.000 - 0.1282393E-01 ( 0.349eV) occ=1.000 - -0.8698660E-02 ( -0.237eV) occ=1.000 - -0.2553933E+00 ( -6.950eV) occ=1.000 - -0.2824952E+00 ( -7.687eV) occ=1.000 - -0.2865663E+00 ( -7.798eV) occ=1.000 - -0.3684618E+00 ( -10.026eV) occ=1.000 + 0.2993384E+00 ( 8.145eV) occ=1.000 + 0.2990292E+00 ( 8.137eV) occ=1.000 + 0.2971380E+00 ( 8.086eV) occ=1.000 + 0.2628009E+00 ( 7.151eV) occ=1.000 + 0.2535428E+00 ( 6.899eV) occ=1.000 + 0.2527832E+00 ( 6.879eV) occ=1.000 + 0.1947530E+00 ( 5.300eV) occ=1.000 + 0.1809234E+00 ( 4.923eV) occ=1.000 + 0.1079716E+00 ( 2.938eV) occ=1.000 + 0.6384089E-01 ( 1.737eV) occ=1.000 + 0.1282172E-01 ( 0.349eV) occ=1.000 + -0.8698835E-02 ( -0.237eV) occ=1.000 + -0.2553905E+00 ( -6.950eV) occ=1.000 + -0.2824935E+00 ( -7.687eV) occ=1.000 + -0.2865659E+00 ( -7.798eV) occ=1.000 + -0.3684606E+00 ( -10.026eV) occ=1.000 - Total BAND energy : -0.4670736126E+02 + Total BAND energy : -0.4670736108E+02 === Spin Contamination === + + = 0.000000000000000E+000 + = 0.000000000000000E+000 + - = 0.00000000000000 - = 0.00000000000000 - - - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs + output psi filename:./band.movecs == Timing == cputime in seconds - prologue : 0.714569E+00 - main loop : 0.755992E-01 - epilogue : 0.810695E-02 - total : 0.798275E+00 - cputime/step: 0.539994E-02 ( 14 evalulations, 1 linesearches) + prologue : 0.103541E+00 + main loop : 0.128698E+00 + epilogue : 0.625290E-02 + total : 0.238492E+00 + cputime/step: 0.919274E-02 ( 14 evalulations, 1 linesearches) -Time spent doing total step - FFTs : 0.264310E-02 0.188793E-03 - dot products : 0.204550E-01 0.146107E-02 - geodesic : 0.301838E-02 0.215599E-03 - ffm_dgemm : 0.000000E+00 0.000000E+00 - fmf_dgemm : 0.000000E+00 0.000000E+00 - m_diagonalize : 0.000000E+00 0.000000E+00 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.495195E-02 0.353711E-03 - local pseudopotentials : 0.243902E-03 0.174216E-04 - non-local pseudopotentials : 0.130477E-01 0.931978E-03 - hartree potentials : 0.169279E-03 0.120914E-04 - ion-ion interaction : 0.113761E-01 0.812582E-03 - structure factors : 0.488516E-03 0.348940E-04 - phase factors : 0.000000E+00 0.000000E+00 - masking and packing : 0.470223E-02 0.335874E-03 - queue fft : 0.253961E-01 0.181400E-02 - queue fft (serial) : 0.125512E-01 0.896512E-03 - queue fft (message passing): 0.114021E-01 0.814434E-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 - - >>> JOB COMPLETED AT Tue Oct 26 15:10:18 2010 <<< - - Task times cpu: 0.8s wall: 0.8s - +Time spent doing total step percent + total time : 0.239370E+00 0.170979E-01 100.0 % + i/o time : 0.273304E-02 0.195217E-03 1.1 % + FFTs : 0.446664E-02 0.319046E-03 1.9 % + dot products : 0.203505E-01 0.145361E-02 8.5 % + geodesic : 0.384967E-01 0.274976E-02 16.1 % + exchange correlation : 0.203021E-02 0.145015E-03 0.8 % + local pseudopotentials : 0.420799E-04 0.300571E-05 0.0 % + non-local pseudopotentials : 0.700106E-02 0.500076E-03 2.9 % + hartree potentials : 0.128059E-03 0.914706E-05 0.1 % + ion-ion interaction : 0.318131E-02 0.227236E-03 1.3 % + structure factors : 0.133407E-03 0.952908E-05 0.1 % + masking and packing : 0.151071E-01 0.107908E-02 6.3 % + queue fft : 0.539460E-01 0.385328E-02 22.5 % + queue fft (serial) : 0.965249E-02 0.689463E-03 4.0 % + queue fft (message passing): 0.435818E-01 0.311299E-02 18.2 % + + >>> JOB COMPLETED AT Sat May 29 12:01:51 2021 <<< + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + ********************************************************** * * * NWPW BAND Calculation * * * - * [(bundled Grassman/Stiefel manifold implementation)] * + * [(bundled Grassmann/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * @@ -708,54 +708,49 @@ Time spent doing total step * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * - * slabs, and polymers. Developed by Eric J. Bylaska * - * , Edoardo Apra, and Patrick Nichols. * + * slabs, and polymers. Developed by Eric J. Bylaska, * + * Edoardo Apra, and Patrick Nichols. * * * ********************************************************** - >>> JOB STARTED AT Tue Oct 26 15:10:18 2010 <<< + >>> JOB STARTED AT Sat May 29 12:01:51 2021 <<< ================ input data ======================== Brillioun Zone Points do not match! - NB = 1 not equal 3 - - pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp - - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp + NB = 1 not equal 3 + + pseudopotential is not correctly formatted---bad brillioun zone: + Ga.cpp + + Generated formatted_filename: ./Ga.cpp Brillioun Zone Points do not match! - NB = 1 not equal 3 + NB = 1 not equal 3 + + pseudopotential is not correctly formatted---bad brillioun zone: + N.cpp + + Generated formatted_filename: ./N.cpp - pseudopotential is not correctly formatted---bad brillioun zone:N.cpp + input psi filename:./band.movecs - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp - - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs -Warning - Orthogonalization performed, spin,zone: 1 1 - - error(before)= 0.728559E-02 ( 0.159927E+02) - - error(after)= 0.000000E+00 ( 0.160000E+02) -Warning - Orthogonalization performed, spin,zone: 1 2 - - error(before)= 0.124401E-01 ( 0.159876E+02) - - error(after)= 0.000000E+00 ( 0.160000E+02) -Warning - Orthogonalization performed, spin,zone: 1 3 - - error(before)= 0.157657E-01 ( 0.159842E+02) - - error(after)= 0.177636E-14 ( 0.160000E+02) - - number of processors used: 4 - processor grid : 4 x 1 x 1 - parallel mapping : hilbert + number of processors used: 3 + processor grid : 3 x 1 x 1 + parallel mapping : 2d-hilbert + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) electron spin = restricted - exchange-correlation = Vosko et al parameterization + exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Ga core charge: 3.0 lmax=2 + 1: Ga core charge: 3.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.128 1.506 2.118 - 2: N core charge: 5.0 lmax=2 + 2: N core charge: 5.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -763,44 +758,44 @@ Warning - Orthogonalization performed, spin,zone: 1 3 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 - total charge: 0.000 + total charge: -0.000 atomic composition: Ga : 4 N : 4 - number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) - number of orbitals: spin up= 16 spin down= 16 (fourier space) + number of electrons: spin up= 16.00 spin down= 16.00 (Fourier space) + number of orbitals: spin up= 16 spin down= 16 (Fourier space) supercell: lattice: a1=< 5.920 0.000 0.000 > a2=< 0.000 10.255 0.000 > a3=< 0.000 0.000 9.653 > - reciprocal: b1=< 1.061 0.000 0.000 > - b2=< 0.000 0.613 0.000 > + reciprocal: b1=< 1.061 0.000 -0.000 > + b2=< -0.000 0.613 -0.000 > b3=< 0.000 0.000 0.651 > + lattice: a= 5.920 b= 10.255 c= 9.653 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 586.0 - lattice: a= 5.920 b= 10.255 c= 9.653 - alpha= 90.000 beta= 90.000 gamma= 90.000 - volume : 586.0 - ewald summation: cut radius= 1.88 and 8 - madelung= 1.58898112 + Ewald summation: cut radius= 1.88 and 8 + Madelung Wigner-Seitz= 1.58898112 (alpha= 2.56142478 rs= 5.19131071) brillouin zone: - number of zone points: 3 + number of zone points: 3 (reduced from 3 zone points without symmetry) weight= 0.333 ks=< 0.222 0.000 0.250 >, k=< 0.236 0.000 0.163> weight= 0.333 ks=< 0.444 0.000 0.250 >, k=< 0.472 0.000 0.163> weight= 0.333 ks=< 0.556 0.333 0.250 >, k=< 0.590 0.204 0.163> computational grids: - density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) - wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 888 waves 222 per task) - wavefnc 2 cutoff= 10.000 fft= 16x 16x 16( 883 waves 220 per task) - wavefnc 3 cutoff= 10.000 fft= 16x 16x 16( 890 waves 224 per task) + density cutoff= 10.000 fft= 16x 16x 16( 891 waves 297 per task) + wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 888 waves 296 per task) + wavefnc 2 cutoff= 10.000 fft= 16x 16x 16( 883 waves 294 per task) + wavefnc 3 cutoff= 10.000 fft= 16x 16x 16( 890 waves 296 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 ) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -808,35 +803,35 @@ Warning - Orthogonalization performed, spin,zone: 1 3 ======== bundled Grassmann lmbfgs iteration ======== - >>> ITERATION STARTED AT Tue Oct 26 15:10:19 2010 <<< + >>> ITERATION STARTED AT Sat May 29 12:01:51 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.4751287724E+02 -0.98242E-02 0.60427E-01 + 10 -0.4751287755E+02 -0.98238E-02 0.60423E-01 - 10 steepest descent iterations performed - 20 -0.4752521950E+02 -0.30025E-04 0.11986E-03 - 30 -0.4752527344E+02 -0.18680E-06 0.31185E-06 - 40 -0.4752527351E+02 -0.73766E-07 0.10392E-09 + 20 -0.4752521951E+02 -0.30021E-04 0.11980E-03 + 30 -0.4752527344E+02 -0.18675E-06 0.31155E-06 + 40 -0.4752527351E+02 -0.73741E-07 0.10382E-09 *** tolerance ok. iteration terminated. - >>> ITERATION ENDED AT Tue Oct 26 15:10:20 2010 <<< + >>> ITERATION ENDED AT Sat May 29 12:01:52 2021 <<< ============= summary of results ================= - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4752527351E+02 ( -0.59407E+01/ion) - total orbital energy: 0.3222226463E+00 ( 0.20139E-01/electron) - hartree energy : 0.8910396016E+01 ( 0.55690E+00/electron) - exc-corr energy : -0.1302181319E+02 ( -0.81386E+00/electron) + total orbital energy: 0.3222226030E+00 ( 0.20139E-01/electron) + hartree energy : 0.8910395968E+01 ( 0.55690E+00/electron) + exc-corr energy : -0.1302181318E+02 ( -0.81386E+00/electron) ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) - K.S. kinetic energy : 0.2620928078E+02 ( 0.16381E+01/electron) - K.S. V_l energy : -0.2787376451E+02 ( -0.17421E+01/electron) - K.S. V_nl energy : 0.1197441014E+01 ( 0.74840E-01/electron) - K.S. V_Hart energy : 0.1782079203E+02 ( 0.11138E+01/electron) - K.S. V_xc energy : -0.1703152667E+02 ( -0.10645E+01/electron) + K.S. kinetic energy : 0.2620928072E+02 ( 0.16381E+01/electron) + K.S. V_l energy : -0.2787376444E+02 ( -0.17421E+01/electron) + K.S. V_nl energy : 0.1197441039E+01 ( 0.74840E-01/electron) + K.S. V_Hart energy : 0.1782079194E+02 ( 0.11138E+01/electron) + K.S. V_xc energy : -0.1703152665E+02 ( -0.10645E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) - Virial Coefficient : -0.9877057807E+00 + Virial Coefficient : -0.9877057823E+00 Brillouin zone point: 1 weight= 0.333333 @@ -855,7 +850,7 @@ Warning - Orthogonalization performed, spin,zone: 1 3 0.7970966E-01 ( 2.169eV) occ=1.000 0.2877725E-01 ( 0.783eV) occ=1.000 0.2335951E-01 ( 0.636eV) occ=1.000 - 0.9027493E-02 ( 0.246eV) occ=1.000 + 0.9027492E-02 ( 0.246eV) occ=1.000 -0.2983556E+00 ( -8.119eV) occ=1.000 -0.3096058E+00 ( -8.425eV) occ=1.000 -0.3236061E+00 ( -8.806eV) occ=1.000 @@ -875,7 +870,7 @@ Warning - Orthogonalization performed, spin,zone: 1 3 0.1242906E+00 ( 3.382eV) occ=1.000 0.1223923E+00 ( 3.330eV) occ=1.000 0.8035734E-01 ( 2.187eV) occ=1.000 - 0.4493183E-01 ( 1.223eV) occ=1.000 + 0.4493182E-01 ( 1.223eV) occ=1.000 0.2676480E-01 ( 0.728eV) occ=1.000 0.2024353E-01 ( 0.551eV) occ=1.000 0.1859342E-01 ( 0.506eV) occ=1.000 @@ -901,7 +896,7 @@ Warning - Orthogonalization performed, spin,zone: 1 3 0.2996245E-01 ( 0.815eV) occ=1.000 0.2243811E-01 ( 0.611eV) occ=1.000 -0.2980364E-02 ( -0.081eV) occ=1.000 - -0.7210052E-02 ( -0.196eV) occ=1.000 + -0.7210053E-02 ( -0.196eV) occ=1.000 -0.2989195E+00 ( -8.134eV) occ=1.000 -0.3005917E+00 ( -8.180eV) occ=1.000 -0.3162642E+00 ( -8.606eV) occ=1.000 @@ -909,66 +904,59 @@ Warning - Orthogonalization performed, spin,zone: 1 3 Total BAND energy : -0.4752527351E+02 + Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4752527351E+02 + === Spin Contamination === + + = 0.000000000000000E+000 + = 0.000000000000000E+000 + - = 0.00000000000000 - = 0.00000000000000 - - - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs + output psi filename:./band.movecs == Timing == cputime in seconds - prologue : 0.125692E+01 - main loop : 0.122449E+01 - epilogue : 0.197170E-01 - total : 0.250113E+01 - cputime/step: 0.153061E-01 ( 80 evalulations, 31 linesearches) + prologue : 0.153031E+00 + main loop : 0.123450E+01 + epilogue : 0.154652E-01 + total : 0.140299E+01 + cputime/step: 0.154312E-01 ( 80 evalulations, 31 linesearches) -Time spent doing total step - FFTs : 0.163349E-01 0.204187E-03 - dot products : 0.468949E+00 0.586186E-02 - geodesic : 0.348350E+00 0.435437E-02 - ffm_dgemm : 0.000000E+00 0.000000E+00 - fmf_dgemm : 0.000000E+00 0.000000E+00 - m_diagonalize : 0.000000E+00 0.000000E+00 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.280972E-01 0.351214E-03 - local pseudopotentials : 0.278950E-03 0.348687E-05 - non-local pseudopotentials : 0.210298E+00 0.262873E-02 - hartree potentials : 0.281119E-02 0.351399E-04 - ion-ion interaction : 0.458131E-01 0.572664E-03 - structure factors : 0.486134E-02 0.607667E-04 - phase factors : 0.000000E+00 0.000000E+00 - masking and packing : 0.564363E-01 0.705454E-03 - queue fft : 0.418588E+00 0.523235E-02 - queue fft (serial) : 0.194788E+00 0.243485E-02 - queue fft (message passing): 0.192428E+00 0.240535E-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 15:10:20 2010 <<< - - Task times cpu: 2.5s wall: 2.5s - +Time spent doing total step percent + total time : 0.140379E+01 0.175474E-01 100.0 % + i/o time : 0.279372E-02 0.349215E-04 0.2 % + FFTs : 0.247690E-01 0.309613E-03 1.8 % + dot products : 0.333020E+00 0.416275E-02 23.7 % + geodesic : 0.179798E+00 0.224747E-02 12.8 % + exchange correlation : 0.101355E-01 0.126693E-03 0.7 % + local pseudopotentials : 0.412208E-04 0.515260E-06 0.0 % + non-local pseudopotentials : 0.103302E+00 0.129128E-02 7.4 % + hartree potentials : 0.172265E-02 0.215331E-04 0.1 % + ion-ion interaction : 0.119514E-01 0.149393E-03 0.9 % + structure factors : 0.192713E-02 0.240891E-04 0.1 % + masking and packing : 0.221873E+00 0.277342E-02 15.8 % + queue fft : 0.834279E+00 0.104285E-01 59.4 % + queue fft (serial) : 0.130058E+00 0.162572E-02 9.3 % + queue fft (message passing): 0.694816E+00 0.868520E-02 49.5 % + + >>> JOB COMPLETED AT Sat May 29 12:01:52 2021 <<< + Task times cpu: 1.4s wall: 1.4s + + NWChem Input Module ------------------- - - + + ********************************************************** * * * NWPW BAND Calculation * * * - * [(bundled Grassman/Stiefel manifold implementation)] * + * [(bundled Grassmann/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * @@ -976,48 +964,49 @@ Time spent doing total step * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * - * slabs, and polymers. Developed by Eric J. Bylaska * - * , Edoardo Apra, and Patrick Nichols. * + * slabs, and polymers. Developed by Eric J. Bylaska, * + * Edoardo Apra, and Patrick Nichols. * * * ********************************************************** - >>> JOB STARTED AT Tue Oct 26 15:10:20 2010 <<< + >>> JOB STARTED AT Sat May 29 12:01:52 2021 <<< ================ input data ======================== Brillioun Zone Points do not match! - NB = 3 not equal 1 - - pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp - - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp + NB = 3 not equal 1 + + pseudopotential is not correctly formatted---bad brillioun zone: + Ga.cpp + + Generated formatted_filename: ./Ga.cpp Brillioun Zone Points do not match! - NB = 3 not equal 1 + NB = 3 not equal 1 + + pseudopotential is not correctly formatted---bad brillioun zone: + N.cpp + + Generated formatted_filename: ./N.cpp - pseudopotential is not correctly formatted---bad brillioun zone:N.cpp + input psi filename:./band.movecs - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp - - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs -Warning - Orthogonalization performed, spin,zone: 1 1 - - error(before)= 0.812913E-02 ( 0.159919E+02) - - error(after)= 0.000000E+00 ( 0.160000E+02) - - number of processors used: 4 - processor grid : 4 x 1 x 1 - parallel mapping : hilbert + number of processors used: 3 + processor grid : 3 x 1 x 1 + parallel mapping : 2d-hilbert + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) electron spin = restricted - exchange-correlation = Vosko et al parameterization + exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Ga core charge: 3.0 lmax=2 + 1: Ga core charge: 3.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.128 1.506 2.118 - 2: N core charge: 5.0 lmax=2 + 2: N core charge: 5.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1030,35 +1019,35 @@ Warning - Orthogonalization performed, spin,zone: 1 1 atomic composition: Ga : 4 N : 4 - number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) - number of orbitals: spin up= 16 spin down= 16 (fourier space) + number of electrons: spin up= 16.00 spin down= 16.00 (Fourier space) + number of orbitals: spin up= 16 spin down= 16 (Fourier space) supercell: lattice: a1=< 5.920 0.000 0.000 > a2=< 0.000 10.255 0.000 > a3=< 0.000 0.000 9.653 > - reciprocal: b1=< 1.061 0.000 0.000 > - b2=< 0.000 0.613 0.000 > + reciprocal: b1=< 1.061 0.000 -0.000 > + b2=< -0.000 0.613 -0.000 > b3=< 0.000 0.000 0.651 > + lattice: a= 5.920 b= 10.255 c= 9.653 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 586.0 - lattice: a= 5.920 b= 10.255 c= 9.653 - alpha= 90.000 beta= 90.000 gamma= 90.000 - volume : 586.0 - ewald summation: cut radius= 1.88 and 8 - madelung= 1.58898112 + Ewald summation: cut radius= 1.88 and 8 + Madelung Wigner-Seitz= 1.58898112 (alpha= 2.56142478 rs= 5.19131071) brillouin zone: - number of zone points: 1 + number of zone points: 1 (reduced from 1 zone points without symmetry) weight= 1.000 ks=< 0.500 0.500 0.500 >, k=< 0.531 0.306 0.325> computational grids: - density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) - wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 896 waves 224 per task) + density cutoff= 10.000 fft= 16x 16x 16( 891 waves 297 per task) + wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 896 waves 298 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 ) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1066,7 +1055,7 @@ Warning - Orthogonalization performed, spin,zone: 1 1 ======== bundled Grassmann lmbfgs iteration ======== - >>> ITERATION STARTED AT Tue Oct 26 15:10:21 2010 <<< + >>> ITERATION STARTED AT Sat May 29 12:01:52 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4740236636E+02 -0.13672E-01 0.74217E-02 @@ -1075,11 +1064,11 @@ Warning - Orthogonalization performed, spin,zone: 1 1 30 -0.4742731913E+02 -0.10938E-06 0.68949E-06 40 -0.4742731917E+02 -0.40881E-07 0.51209E-10 *** tolerance ok. iteration terminated. - >>> ITERATION ENDED AT Tue Oct 26 15:10:21 2010 <<< + >>> ITERATION ENDED AT Sat May 29 12:01:53 2021 <<< ============= summary of results ================= - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4742731917E+02 ( -0.59284E+01/ion) @@ -1123,64 +1112,55 @@ Warning - Orthogonalization performed, spin,zone: 1 1 === Spin Contamination === + + = 0.000000000000000E+000 + = 0.000000000000000E+000 + - = 0.00000000000000 - = 0.00000000000000 - - - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs + output psi filename:./band.movecs == Timing == cputime in seconds - prologue : 0.713321E+00 - main loop : 0.543163E+00 - epilogue : 0.846314E-02 - total : 0.126495E+01 - cputime/step: 0.678954E-02 ( 80 evalulations, 31 linesearches) + prologue : 0.945580E-01 + main loop : 0.465455E+00 + epilogue : 0.729228E-02 + total : 0.567305E+00 + cputime/step: 0.581819E-02 ( 80 evalulations, 31 linesearches) -Time spent doing total step - FFTs : 0.151011E-01 0.188764E-03 - dot products : 0.165943E+00 0.207428E-02 - geodesic : 0.138885E+00 0.173606E-02 - ffm_dgemm : 0.000000E+00 0.000000E+00 - fmf_dgemm : 0.000000E+00 0.000000E+00 - m_diagonalize : 0.000000E+00 0.000000E+00 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276773E-01 0.345966E-03 - local pseudopotentials : 0.708103E-04 0.885129E-06 - non-local pseudopotentials : 0.746419E-01 0.933024E-03 - hartree potentials : 0.256635E-02 0.320794E-04 - ion-ion interaction : 0.454190E-01 0.567737E-03 - structure factors : 0.162242E-02 0.202803E-04 - phase factors : 0.000000E+00 0.000000E+00 - masking and packing : 0.179160E-01 0.223950E-03 - queue fft : 0.177726E+00 0.222157E-02 - queue fft (serial) : 0.637577E-01 0.796972E-03 - queue fft (message passing): 0.106261E+00 0.132827E-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 15:10:21 2010 <<< - - Task times cpu: 1.3s wall: 1.3s - +Time spent doing total step percent + total time : 0.568070E+00 0.710087E-02 100.0 % + i/o time : 0.267002E-02 0.333752E-04 0.5 % + FFTs : 0.224252E-01 0.280315E-03 3.9 % + dot products : 0.138279E+00 0.172849E-02 24.3 % + geodesic : 0.840044E-01 0.105006E-02 14.8 % + exchange correlation : 0.991532E-02 0.123941E-03 1.7 % + local pseudopotentials : 0.406198E-04 0.507748E-06 0.0 % + non-local pseudopotentials : 0.354426E-01 0.443033E-03 6.2 % + hartree potentials : 0.152186E-02 0.190233E-04 0.3 % + ion-ion interaction : 0.118756E-01 0.148445E-03 2.1 % + structure factors : 0.633470E-03 0.791837E-05 0.1 % + masking and packing : 0.733025E-01 0.916282E-03 12.9 % + queue fft : 0.269792E+00 0.337240E-02 47.5 % + queue fft (serial) : 0.444927E-01 0.556159E-03 7.8 % + queue fft (message passing): 0.222391E+00 0.277989E-02 39.1 % + + >>> JOB COMPLETED AT Sat May 29 12:01:53 2021 <<< + Task times cpu: 0.6s wall: 0.6s + + NWChem Input Module ------------------- - - + + ********************************************************** * * * NWPW BAND Calculation * * * - * [(bundled Grassman/Stiefel manifold implementation)] * + * [(bundled Grassmann/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * @@ -1188,46 +1168,47 @@ Time spent doing total step * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * - * slabs, and polymers. Developed by Eric J. Bylaska * - * , Edoardo Apra, and Patrick Nichols. * + * slabs, and polymers. Developed by Eric J. Bylaska, * + * Edoardo Apra, and Patrick Nichols. * * * ********************************************************** - >>> JOB STARTED AT Tue Oct 26 15:10:21 2010 <<< + >>> JOB STARTED AT Sat May 29 12:01:53 2021 <<< ================ input data ======================== Brillioun Zone Vectors do not match! - - pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp - - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp + + pseudopotential is not correctly formatted---bad brillioun zone: + Ga.cpp + + Generated formatted_filename: ./Ga.cpp Brillioun Zone Vectors do not match! + + pseudopotential is not correctly formatted---bad brillioun zone: + N.cpp + + Generated formatted_filename: ./N.cpp - pseudopotential is not correctly formatted---bad brillioun zone:N.cpp + input psi filename:./band.movecs - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp - - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs -Warning - Orthogonalization performed, spin,zone: 1 1 - - error(before)= 0.161135E-01 ( 0.159839E+02) - - error(after)= 0.000000E+00 ( 0.160000E+02) - - number of processors used: 4 - processor grid : 4 x 1 x 1 - parallel mapping : hilbert + number of processors used: 3 + processor grid : 3 x 1 x 1 + parallel mapping : 2d-hilbert + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) electron spin = restricted - exchange-correlation = Vosko et al parameterization + exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Ga core charge: 3.0 lmax=2 + 1: Ga core charge: 3.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.128 1.506 2.118 - 2: N core charge: 5.0 lmax=2 + 2: N core charge: 5.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1240,35 +1221,35 @@ Warning - Orthogonalization performed, spin,zone: 1 1 atomic composition: Ga : 4 N : 4 - number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) - number of orbitals: spin up= 16 spin down= 16 (fourier space) + number of electrons: spin up= 16.00 spin down= 16.00 (Fourier space) + number of orbitals: spin up= 16 spin down= 16 (Fourier space) supercell: lattice: a1=< 5.920 0.000 0.000 > a2=< 0.000 10.255 0.000 > a3=< 0.000 0.000 9.653 > - reciprocal: b1=< 1.061 0.000 0.000 > - b2=< 0.000 0.613 0.000 > + reciprocal: b1=< 1.061 0.000 -0.000 > + b2=< -0.000 0.613 -0.000 > b3=< 0.000 0.000 0.651 > + lattice: a= 5.920 b= 10.255 c= 9.653 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 586.0 - lattice: a= 5.920 b= 10.255 c= 9.653 - alpha= 90.000 beta= 90.000 gamma= 90.000 - volume : 586.0 - ewald summation: cut radius= 1.88 and 8 - madelung= 1.58898112 + Ewald summation: cut radius= 1.88 and 8 + Madelung Wigner-Seitz= 1.58898112 (alpha= 2.56142478 rs= 5.19131071) brillouin zone: - number of zone points: 1 + number of zone points: 1 (reduced from 1 zone points without symmetry) weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: - density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) - wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) + density cutoff= 10.000 fft= 16x 16x 16( 891 waves 297 per task) + wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 891 waves 297 per task) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1276,7 +1257,7 @@ Warning - Orthogonalization performed, spin,zone: 1 1 ======== bundled Grassmann lmbfgs iteration ======== - >>> ITERATION STARTED AT Tue Oct 26 15:10:22 2010 <<< + >>> ITERATION STARTED AT Sat May 29 12:01:53 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4664391547E+02 -0.26439E-01 0.56455E-01 @@ -1289,11 +1270,11 @@ Warning - Orthogonalization performed, spin,zone: 1 1 70 -0.4670736149E+02 -0.34863E-08 0.33111E-08 80 -0.4670736150E+02 -0.90853E-09 0.39924E-10 *** tolerance ok. iteration terminated. - >>> ITERATION ENDED AT Tue Oct 26 15:10:23 2010 <<< + >>> ITERATION ENDED AT Sat May 29 12:01:54 2021 <<< ============= summary of results ================= - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4670736150E+02 ( -0.58384E+01/ion) @@ -1337,64 +1318,55 @@ Warning - Orthogonalization performed, spin,zone: 1 1 === Spin Contamination === + + = 0.000000000000000E+000 + = 0.000000000000000E+000 + - = 0.00000000000000 - = 0.00000000000000 - - - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs + output psi filename:./band.movecs == Timing == cputime in seconds - prologue : 0.720875E+00 - main loop : 0.114643E+01 - epilogue : 0.801015E-02 - total : 0.187531E+01 - cputime/step: 0.666527E-02 ( 172 evalulations, 73 linesearches) + prologue : 0.944400E-01 + main loop : 0.120077E+01 + epilogue : 0.619730E-02 + total : 0.130140E+01 + cputime/step: 0.698120E-02 ( 172 evalulations, 73 linesearches) -Time spent doing total step - FFTs : 0.328174E-01 0.190799E-03 - dot products : 0.391170E+00 0.227424E-02 - geodesic : 0.362666E+00 0.210853E-02 - ffm_dgemm : 0.000000E+00 0.000000E+00 - fmf_dgemm : 0.000000E+00 0.000000E+00 - m_diagonalize : 0.000000E+00 0.000000E+00 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.593293E-01 0.344938E-03 - local pseudopotentials : 0.246048E-03 0.143051E-05 - non-local pseudopotentials : 0.158976E+00 0.924281E-03 - hartree potentials : 0.574901E-02 0.334245E-04 - ion-ion interaction : 0.915558E-01 0.532301E-03 - structure factors : 0.325700E-02 0.189361E-04 - phase factors : 0.000000E+00 0.000000E+00 - masking and packing : 0.441821E-01 0.256873E-03 - queue fft : 0.308839E+00 0.179557E-02 - queue fft (serial) : 0.154167E+00 0.896319E-03 - queue fft (message passing): 0.137770E+00 0.800988E-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 - - >>> JOB COMPLETED AT Tue Oct 26 15:10:23 2010 <<< - - Task times cpu: 1.9s wall: 1.9s - +Time spent doing total step percent + total time : 0.130227E+01 0.757132E-02 100.0 % + i/o time : 0.271648E-02 0.157935E-04 0.2 % + FFTs : 0.482801E-01 0.280698E-03 3.7 % + dot products : 0.648069E+00 0.376784E-02 49.8 % + geodesic : 0.376663E+00 0.218990E-02 28.9 % + exchange correlation : 0.212764E-01 0.123700E-03 1.6 % + local pseudopotentials : 0.349339E-04 0.203104E-06 0.0 % + non-local pseudopotentials : 0.760547E-01 0.442179E-03 5.8 % + hartree potentials : 0.346790E-02 0.201622E-04 0.3 % + ion-ion interaction : 0.238538E-01 0.138685E-03 1.8 % + structure factors : 0.133949E-02 0.778771E-05 0.1 % + masking and packing : 0.158558E+00 0.921847E-03 12.2 % + queue fft : 0.591970E+00 0.344168E-02 45.5 % + queue fft (serial) : 0.105592E+00 0.613910E-03 8.1 % + queue fft (message passing): 0.480148E+00 0.279156E-02 36.9 % + + >>> JOB COMPLETED AT Sat May 29 12:01:54 2021 <<< + Task times cpu: 1.3s wall: 1.3s + + NWChem Input Module ------------------- - - + + ********************************************************** * * * NWPW BAND Calculation * * * - * [(bundled Grassman/Stiefel manifold implementation)] * + * [(bundled Grassmann/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * @@ -1402,46 +1374,47 @@ Time spent doing total step * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * - * slabs, and polymers. Developed by Eric J. Bylaska * - * , Edoardo Apra, and Patrick Nichols. * + * slabs, and polymers. Developed by Eric J. Bylaska, * + * Edoardo Apra, and Patrick Nichols. * * * ********************************************************** - >>> JOB STARTED AT Tue Oct 26 15:10:23 2010 <<< + >>> JOB STARTED AT Sat May 29 12:01:54 2021 <<< ================ input data ======================== Brillioun Zone Vectors do not match! - - pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp - - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp + + pseudopotential is not correctly formatted---bad brillioun zone: + Ga.cpp + + Generated formatted_filename: ./Ga.cpp Brillioun Zone Vectors do not match! + + pseudopotential is not correctly formatted---bad brillioun zone: + N.cpp + + Generated formatted_filename: ./N.cpp - pseudopotential is not correctly formatted---bad brillioun zone:N.cpp + input psi filename:./band.movecs - Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp - - input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs -Warning - Orthogonalization performed, spin,zone: 1 1 - - error(before)= 0.746075E-02 ( 0.159925E+02) - - error(after)= 0.355271E-14 ( 0.160000E+02) - - number of processors used: 4 - processor grid : 4 x 1 x 1 - parallel mapping : hilbert + number of processors used: 3 + processor grid : 3 x 1 x 1 + parallel mapping : 2d-hilbert + number of threads : 1 + parallel io : off options: boundary conditions = periodic (version3) electron spin = restricted - exchange-correlation = Vosko et al parameterization + exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Ga core charge: 3.0 lmax=2 + 1: Ga core charge: 3.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 1.128 1.506 2.118 - 2: N core charge: 5.0 lmax=2 + 2: N core charge: 5.0 lmax=2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 @@ -1454,35 +1427,35 @@ Warning - Orthogonalization performed, spin,zone: 1 1 atomic composition: Ga : 4 N : 4 - number of electrons: spin up= 16.00 spin down= 16.00 (fourier space) - number of orbitals: spin up= 16 spin down= 16 (fourier space) + number of electrons: spin up= 16.00 spin down= 16.00 (Fourier space) + number of orbitals: spin up= 16 spin down= 16 (Fourier space) supercell: lattice: a1=< 5.920 0.000 0.000 > a2=< 0.000 10.255 0.000 > a3=< 0.000 0.000 9.653 > - reciprocal: b1=< 1.061 0.000 0.000 > - b2=< 0.000 0.613 0.000 > + reciprocal: b1=< 1.061 0.000 -0.000 > + b2=< -0.000 0.613 -0.000 > b3=< 0.000 0.000 0.651 > + lattice: a= 5.920 b= 10.255 c= 9.653 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 586.0 - lattice: a= 5.920 b= 10.255 c= 9.653 - alpha= 90.000 beta= 90.000 gamma= 90.000 - volume : 586.0 - ewald summation: cut radius= 1.88 and 8 - madelung= 1.58898112 + Ewald summation: cut radius= 1.88 and 8 + Madelung Wigner-Seitz= 1.58898112 (alpha= 2.56142478 rs= 5.19131071) brillouin zone: - number of zone points: 1 - weight= 1.000 ks=< 0.250 0.000 0.000 >, k=< 0.265 0.000 0.000> + number of zone points: 1 (reduced from 1 zone points without symmetry) + weight= 1.000 ks=< 0.250 0.000 0.000 >, k=< 0.265 0.000 -0.000> computational grids: - density cutoff= 10.000 fft= 16x 16x 16( 891 waves 222 per task) - wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 878 waves 219 per task) + density cutoff= 10.000 fft= 16x 16x 16( 891 waves 297 per task) + wavefnc 1 cutoff= 10.000 fft= 16x 16x 16( 878 waves 292 per task) technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) + time step= 5.80 fictitious mass= 400000.0 + tolerance=0.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) @@ -1490,25 +1463,25 @@ Warning - Orthogonalization performed, spin,zone: 1 1 ======== bundled Grassmann lmbfgs iteration ======== - >>> ITERATION STARTED AT Tue Oct 26 15:10:24 2010 <<< + >>> ITERATION STARTED AT Sat May 29 12:01:54 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4737384993E+02 -0.48773E-02 0.51020E-01 - 10 steepest descent iterations performed 20 -0.4737922836E+02 -0.98759E-05 0.43689E-04 30 -0.4737924287E+02 -0.51489E-07 0.49137E-06 - 40 -0.4737924291E+02 -0.63732E-09 0.53980E-09 + 40 -0.4737924291E+02 -0.63730E-09 0.53980E-09 *** tolerance ok. iteration terminated. - >>> ITERATION ENDED AT Tue Oct 26 15:10:24 2010 <<< + >>> ITERATION ENDED AT Sat May 29 12:01:55 2021 <<< ============= summary of results ================= - + number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4737924291E+02 ( -0.59224E+01/ion) - total orbital energy: 0.5288923650E+00 ( 0.33056E-01/electron) - hartree energy : 0.8975570048E+01 ( 0.56097E+00/electron) + total orbital energy: 0.5288923651E+00 ( 0.33056E-01/electron) + hartree energy : 0.8975570049E+01 ( 0.56097E+00/electron) exc-corr energy : -0.1303597405E+02 ( -0.81475E+00/electron) ion-ion energy : -0.4294681362E+02 ( -0.53684E+01/ion) @@ -1523,7 +1496,7 @@ Warning - Orthogonalization performed, spin,zone: 1 1 Brillouin zone point: 1 weight= 1.000000 k =< 0.250 0.000 0.000> . - =< 0.265 0.000 0.000> + =< 0.265 0.000 -0.000> orbital energies: 0.2500811E+00 ( 6.805eV) occ=1.000 @@ -1547,53 +1520,50 @@ Warning - Orthogonalization performed, spin,zone: 1 1 === Spin Contamination === + + = 0.000000000000000E+000 + = 0.000000000000000E+000 + - = 0.00000000000000 - = 0.00000000000000 - - - output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs + output psi filename:./band.movecs == Timing == cputime in seconds - prologue : 0.720494E+00 - main loop : 0.544532E+00 - epilogue : 0.798512E-02 - total : 0.127301E+01 - cputime/step: 0.605036E-02 ( 90 evalulations, 36 linesearches) + prologue : 0.945634E-01 + main loop : 0.490090E+00 + epilogue : 0.610764E-02 + total : 0.590761E+00 + cputime/step: 0.544545E-02 ( 90 evalulations, 36 linesearches) -Time spent doing total step - FFTs : 0.183825E-01 0.204250E-03 - dot products : 0.182932E+00 0.203258E-02 - geodesic : 0.145897E+00 0.162107E-02 - ffm_dgemm : 0.000000E+00 0.000000E+00 - fmf_dgemm : 0.000000E+00 0.000000E+00 - m_diagonalize : 0.000000E+00 0.000000E+00 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307641E-01 0.341823E-03 - local pseudopotentials : 0.231028E-03 0.256697E-05 - non-local pseudopotentials : 0.815637E-01 0.906263E-03 - hartree potentials : 0.281502E-02 0.312780E-04 - ion-ion interaction : 0.455058E-01 0.505620E-03 - structure factors : 0.190995E-02 0.212217E-04 - phase factors : 0.000000E+00 0.000000E+00 - masking and packing : 0.241186E-01 0.267985E-03 - queue fft : 0.151687E+00 0.168541E-02 - queue fft (serial) : 0.729004E-01 0.810004E-03 - queue fft (message passing): 0.699642E-01 0.777380E-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 : 0.591519E+00 0.657243E-02 100.0 % + i/o time : 0.267077E-02 0.296753E-04 0.5 % + FFTs : 0.250762E-01 0.278625E-03 4.2 % + dot products : 0.941239E-01 0.104582E-02 15.9 % + geodesic : 0.625840E-01 0.695377E-03 10.6 % + exchange correlation : 0.111296E-01 0.123663E-03 1.9 % + local pseudopotentials : 0.344400E-04 0.382667E-06 0.0 % + non-local pseudopotentials : 0.404707E-01 0.449674E-03 6.8 % + hartree potentials : 0.179564E-02 0.199515E-04 0.3 % + ion-ion interaction : 0.117778E-01 0.130865E-03 2.0 % + structure factors : 0.711850E-03 0.790944E-05 0.1 % + masking and packing : 0.822089E-01 0.913433E-03 13.9 % + queue fft : 0.302782E+00 0.336424E-02 51.2 % + queue fft (serial) : 0.506796E-01 0.563106E-03 8.6 % + queue fft (message passing): 0.248845E+00 0.276495E-02 42.1 % + + >>> JOB COMPLETED AT Sat May 29 12:01:55 2021 <<< - >>> JOB COMPLETED AT Tue Oct 26 15:10:24 2010 <<< - - Task times cpu: 1.3s wall: 1.3s + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1609,6 +1579,7 @@ number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 0 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1617,47 +1588,64 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 260 9 + maximum number of blocks 275 10 current total bytes 0 0 - maximum total bytes 3156136 800096 - maximum total K-bytes 3157 801 - maximum total M-bytes 4 1 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 4133592 800152 + maximum total K-bytes 4134 801 + maximum total M-bytes 5 1 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: + + E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, 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. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. 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. - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - 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, - 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. - - Total times cpu: 9.8s wall: 9.9s + Total times cpu: 5.9s wall: 5.9s