argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 116033 ######################## # # NWChemJobId: 600ebff8d16ff5441e78eed8 # # NWChem Input Generation (tnt_submit5) - The current time is Mon Jan 25 04:56:19 2021 # - adding tag homolumoresubmitjob:11412:homolumoresubmitjob osmiles:c1[c]cccc1:osmiles to input deck. # # - pubchem_synonyms = ['benzene', 'benzol', 'Cyclohexatriene', '71-43-2', 'benzole', 'Pyrobenzole', 'Benzine', 'Benzen', 'Phenyl hydride', 'Pyrobenzol', 'Phene', 'Mineral naphtha', 'Coal naphtha', 'Bicarburet of hydrogen', 'Benzolene', 'Benzin', '[6]Ann # # - queue_number = 116033 # - mformula = C6H5 # - name = /srv/arrows/Projects/Work/homolumo-11412.xyz theory{pspw4} xc{pbe} basis{50.000000} solvation_type{None} calculation_type{eb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = c1[c]cccc1 # - csmiles = c1[c]cccc1 # - InChI = InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H # - InChIKey = CIUQDSCDWFSTQR-UHFFFAOYSA-N # - pubchem_cid = 241 # - pubchem_smiles = C1=CC=CC=C1 # - pubchem_iupac = benzene # - pubchem_synonym0 = benzene # - theory = pspw # - pspw4 = True # - paw = False # - xc = pbe # - basis = 50.000000 # - basisHZ = default # - theory_property = pspw # - property_pspw4 = True # - property_paw = False # - xc_property = pbe # - basis_property = 50.000000 # - basisHZ_property = default # - type = eb # - solvation_type = None # - charge = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # H # # # # # | # | # | # | # | # | # | # H __ H # __/ \_ # __ _/ \__ __ # \__ __/ __ \__ __/ # \_ __/ __/ \_ _/ # \__ _/ _/ \__ __/ # \_/ __/ \__/ # | _/ | # | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # | __ | # ._ \__ _ # \__ \_ _/ \__ # \_ \__ __/ \_ # \__ \_ __/ \__ # \__ _/ \__ # \_ __/ # \__/ H # | # | # | # | # | # | # | # | # # # # H # # # # # title "swnc: eb theory=pspw xc=pbe formula=C6H5 charge=-1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:11412:homolumoresubmitjob osmiles:c1[c]cccc1:osmiles echo start pspw-pbe-116033 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz C -1.339887 -0.069538 -0.036873 C -0.694247 1.158015 -0.018355 C 0.697791 1.212464 0.019415 C 1.520491 0.078903 0.041956 C 0.819710 -1.133810 0.022201 C -0.570388 -1.223594 -0.016207 H -2.415627 -0.125593 -0.066575 H -1.277007 2.068350 -0.033770 H 1.146478 2.198924 0.031711 H 1.368104 -2.068248 0.037463 H -1.055614 -2.189534 -0.030089 end nwpw cutoff 50.000000 mult 1 xc pbe96 lmbfgs end nwpw simulation_cell boundary_conditions aperiodic fcc 38.0 end end task pspw energy ignore ### Generating HOMO and LUMO Gaussian cube files ### nwpw virtual 8 dplot orbital 1 homo-restricted.cube density total density.cube end end task pspw energy ignore task pspw pspw_dplot nwpw dplot vectors pspw-pbe-116033.emovecs orbital 1 lumo-restricted.cube end end task pspw pspw_dplot ######################### END NWCHEM INPUT DECK - NWJOB 116033 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2019 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = bylaska-Latitude-E6520 program = /home/bylaska/bin/nwchem date = Mon Jan 25 07:01:05 2021 compiled = Mon_Feb_24_03:56:45_2020 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw prefix = pspw-pbe-116033. data base = /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 62259196 doubles = 475.0 Mbytes stack = 62259201 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: eb theory=pspw xc=pbe formula=C6H5 charge=-1 mult=1 --------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.34884198 -0.06999017 -0.03715500 2 C 6.0000 -0.70320198 1.15756283 -0.01863700 3 C 6.0000 0.68883602 1.21201183 0.01913300 4 C 6.0000 1.51153602 0.07845083 0.04167400 5 C 6.0000 0.81075502 -1.13426217 0.02191900 6 C 6.0000 -0.57934298 -1.22404617 -0.01648900 7 H 1.0000 -2.42458198 -0.12604517 -0.06685700 8 H 1.0000 -1.28596198 2.06789783 -0.03405200 9 H 1.0000 1.13752302 2.19847183 0.03142900 10 H 1.0000 1.35914902 -2.06870017 0.03718100 11 H 1.0000 -1.06456898 -2.18998617 -0.03037100 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 194.5027999272 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 11 geometry C -1.34884198 -0.06999017 -0.03715500 C -0.70320198 1.15756283 -0.01863700 C 0.68883602 1.21201183 0.01913300 C 1.51153602 0.07845083 0.04167400 C 0.81075502 -1.13426217 0.02191900 C -0.57934298 -1.22404617 -0.01648900 H -2.42458198 -0.12604517 -0.06685700 H -1.28596198 2.06789783 -0.03405200 H 1.13752302 2.19847183 0.03142900 H 1.35914902 -2.06870017 0.03718100 H -1.06456898 -2.18998617 -0.03037100 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.62126 | 1.38711 3 C | 2 C | 2.63355 | 1.39361 4 C | 3 C | 2.64717 | 1.40082 5 C | 4 C | 2.64707 | 1.40077 6 C | 1 C | 2.62148 | 1.38723 6 C | 5 C | 2.63338 | 1.39352 7 H | 1 C | 2.03639 | 1.07761 8 H | 2 C | 2.04279 | 1.08100 9 H | 3 C | 2.04804 | 1.08378 10 H | 5 C | 2.04767 | 1.08358 11 H | 6 C | 2.04290 | 1.08105 ------------------------------------------------------------------------------ number of included internuclear distances: 11 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 6 C | 118.54 2 C | 1 C | 7 H | 120.73 6 C | 1 C | 7 H | 120.72 1 C | 2 C | 3 C | 119.99 1 C | 2 C | 8 H | 119.61 3 C | 2 C | 8 H | 120.40 2 C | 3 C | 4 C | 123.74 2 C | 3 C | 9 H | 116.71 4 C | 3 C | 9 H | 119.55 3 C | 4 C | 5 C | 113.99 4 C | 5 C | 6 C | 123.73 4 C | 5 C | 10 H | 119.55 6 C | 5 C | 10 H | 116.72 1 C | 6 C | 5 C | 120.01 1 C | 6 C | 11 H | 119.61 5 C | 6 C | 11 H | 120.38 ------------------------------------------------------------------------------ number of included internuclear angles: 16 ============================================================================== **************************************************** * * * 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 Mon Jan 25 07:01:06 2021 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for C Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp random planewave guess, initial psi:pspw-pbe-116033.movecs - spin, nalpha, nbeta: 1 15 0 input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. - exact norm=0.150000E+02 norm=0.102099E+02 corrected norm=0.150000E+02 (error=0.479007E+01) number of processors used: 4 processor grid : 4 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: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.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: -1.000 atomic composition: C : 6 H : 5 number of electrons: spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) number of orbitals : spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 8723 per task) wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 3601 per task) technical parameters: time step= 5.80 fictitious 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 Mon Jan 25 07:01:16 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3288289438E+02 -0.11387E+01 0.36902E+01 - 10 steepest descent iterations performed 20 -0.3669822961E+02 -0.69488E-01 0.12151E+00 - 10 steepest descent iterations performed 30 -0.3690419377E+02 -0.27135E-02 0.87499E-02 40 -0.3691677191E+02 -0.37830E-03 0.38161E-03 50 -0.3691813752E+02 -0.74385E-04 0.11250E-04 60 -0.3691857335E+02 -0.27213E-04 0.92830E-05 70 -0.3691874880E+02 -0.14478E-04 0.51520E-05 80 -0.3691883622E+02 -0.46212E-05 0.25195E-05 90 -0.3691886389E+02 -0.19653E-05 0.64916E-06 100 -0.3691888016E+02 -0.12630E-05 0.44511E-06 110 -0.3691888673E+02 -0.33667E-06 0.72959E-07 120 -0.3691888878E+02 -0.12743E-06 0.21634E-07 130 -0.3691888921E+02 -0.99129E-07 0.48465E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Jan 25 07:02:28 2021 <<< == Summary Of Results == number of electrons: spin up= 15.00000 down= 15.00000 (real space) total energy : -0.3691888921E+02 ( -0.33563E+01/ion) total orbital energy: -0.7845648124E+01 ( -0.52304E+00/electron) hartree energy : 0.1296393360E+03 ( 0.86426E+01/electron) exc-corr energy : -0.1234359397E+02 ( -0.82291E+00/electron) ion-ion energy : 0.9688170292E+02 ( 0.88074E+01/ion) kinetic (planewave) : 0.2624767868E+02 ( 0.17498E+01/electron) V_local (planewave) : -0.2767032739E+03 ( -0.18447E+02/electron) V_nl (planewave) : -0.6407389029E+00 ( -0.42716E-01/electron) V_Coul (planewave) : 0.2592786719E+03 ( 0.17285E+02/electron) V_xc. (planewave) : -0.1602798593E+02 ( -0.10685E+01/electron) Virial Coefficient : -0.1298908266E+01 orbital energies: 0.2635683E-01 ( 0.717eV) -0.5556521E-01 ( -1.512eV) -0.6733839E-01 ( -1.832eV) -0.1262975E+00 ( -3.437eV) -0.1668161E+00 ( -4.539eV) -0.1787977E+00 ( -4.865eV) -0.2099229E+00 ( -5.712eV) -0.2265720E+00 ( -6.165eV) -0.2401742E+00 ( -6.536eV) -0.3033370E+00 ( -8.254eV) -0.3685960E+00 ( -10.030eV) -0.3764756E+00 ( -10.245eV) -0.5007295E+00 ( -13.626eV) -0.5138197E+00 ( -13.982eV) -0.6147390E+00 ( -16.728eV) Total PSPW energy : -0.3691888921E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( 0.0165, -0.0072, -0.0068 ) spin down ( 0.0165, -0.0072, -0.0068 ) total ( 0.0165, -0.0072, -0.0068 ) ionic ( -0.0495, -0.0026, -0.0014 ) == Molecular Dipole wrt Center of Mass == mu = ( -1.9307, 0.1414, 0.1637 ) au |mu| = 1.9427 au, 4.9377 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs == Timing == cputime in seconds prologue : 0.100642E+02 main loop : 0.724753E+02 epilogue : 0.836101E-01 total : 0.826231E+02 cputime/step: 0.246515E+00 ( 294 evalulations, 124 linesearches) Time spent doing total step percent total time : 0.826306E+02 0.281056E+00 100.0 % i/o time : 0.922018E+01 0.313612E-01 11.2 % FFTs : 0.246280E+02 0.837688E-01 29.8 % dot products : 0.224043E+01 0.762052E-02 2.7 % geodesic : 0.514864E+01 0.175124E-01 6.2 % ffm_dgemm : 0.464158E+00 0.157877E-02 0.6 % fmf_dgemm : 0.417711E+01 0.142079E-01 5.1 % mmm_dgemm : 0.126686E-01 0.430906E-04 0.0 % m_diagonalize : 0.163764E-01 0.557020E-04 0.0 % exchange correlation : 0.118923E+02 0.404501E-01 14.4 % local pseudopotentials : 0.119002E+00 0.404768E-03 0.1 % non-local pseudopotentials : 0.441059E+01 0.150020E-01 5.3 % structure factors : 0.310706E+00 0.105682E-02 0.4 % phase factors : 0.491142E-04 0.167055E-06 0.0 % masking and packing : 0.506030E+01 0.172119E-01 6.1 % queue fft : 0.235283E+02 0.800284E-01 28.5 % queue fft (serial) : 0.820098E+01 0.278945E-01 9.9 % queue fft (message passing): 0.142938E+02 0.486184E-01 17.3 % non-local psp FFM : 0.153145E+01 0.520900E-02 1.9 % non-local psp FMF : 0.251871E+01 0.856703E-02 3.0 % non-local psp FFM A : 0.183638E+00 0.624619E-03 0.2 % non-local psp FFM B : 0.113891E+01 0.387385E-02 1.4 % >>> JOB COMPLETED AT Mon Jan 25 07:02:28 2021 <<< **************************************************** * * * 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 Mon Jan 25 07:02:28 2021 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp pseudopotential is not correctly formatted:H.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp Error reading psi - bad grid nfft : 50 50 50 ngrid: 72 72 72 Error reading psi - bad grid nfft : 50 50 50 ngrid: 72 72 72 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-pbe-116033.movecs new_filename: pspw-pbe-116033.movecs converting : 50x 50x 50 --> 72x 72x 72 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 converting .... psi: 8 spin: 1 converting .... psi: 9 spin: 1 converting .... psi: 10 spin: 1 converting .... psi: 11 spin: 1 converting .... psi: 12 spin: 1 converting .... psi: 13 spin: 1 converting .... psi: 14 spin: 1 converting .... psi: 15 spin: 1 input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs number of processors used: 4 processor grid : 4 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: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.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: -1.000 atomic composition: C : 6 H : 5 number of electrons: spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) number of orbitals : spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 25442 per task) wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 10241 per task) technical parameters: time step= 5.80 fictitious 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 Mon Jan 25 07:03:03 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3710033643E+02 -0.26912E-04 0.40903E-02 20 -0.3710045154E+02 -0.78627E-05 0.71805E-05 30 -0.3710050363E+02 -0.29507E-05 0.31367E-05 40 -0.3710052130E+02 -0.12238E-05 0.21915E-06 50 -0.3710052887E+02 -0.41354E-06 0.37060E-07 60 -0.3710053095E+02 -0.11692E-06 0.13161E-07 70 -0.3710053115E+02 -0.92586E-07 0.34861E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Jan 25 07:05:02 2021 <<< == Summary Of Results == number of electrons: spin up= 15.00000 down= 15.00000 (real space) total energy : -0.3710053115E+02 ( -0.33728E+01/ion) total orbital energy: -0.7565280795E+01 ( -0.50435E+00/electron) hartree energy : 0.1301127615E+03 ( 0.86742E+01/electron) exc-corr energy : -0.1238435275E+02 ( -0.82562E+00/electron) ion-ion energy : 0.9688170292E+02 ( 0.88074E+01/ion) kinetic (planewave) : 0.2682554864E+02 ( 0.17884E+01/electron) V_local (planewave) : -0.2775549040E+03 ( -0.18504E+02/electron) V_nl (planewave) : -0.9812874853E+00 ( -0.65419E-01/electron) V_Coul (planewave) : 0.2602255230E+03 ( 0.17348E+02/electron) V_xc. (planewave) : -0.1608016098E+02 ( -0.10720E+01/electron) Virial Coefficient : -0.1282017747E+01 orbital energies: 0.3745573E-01 ( 1.019eV) -0.4859118E-01 ( -1.322eV) -0.6118053E-01 ( -1.665eV) -0.1182840E+00 ( -3.219eV) -0.1595508E+00 ( -4.342eV) -0.1713822E+00 ( -4.664eV) -0.2032321E+00 ( -5.530eV) -0.2174196E+00 ( -5.916eV) -0.2320281E+00 ( -6.314eV) -0.2959183E+00 ( -8.052eV) -0.3579139E+00 ( -9.739eV) -0.3658381E+00 ( -9.955eV) -0.4872456E+00 ( -13.259eV) -0.5008324E+00 ( -13.628eV) -0.6006791E+00 ( -16.345eV) Total PSPW energy : -0.3710053115E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( 0.0189, -0.0035, -0.0037 ) spin down ( 0.0189, -0.0035, -0.0037 ) total ( 0.0189, -0.0035, -0.0037 ) ionic ( -0.0495, -0.0026, -0.0014 ) == Molecular Dipole wrt Center of Mass == mu = ( -2.0013, 0.0319, 0.0728 ) au |mu| = 2.0029 au, 5.0905 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs == Timing == cputime in seconds prologue : 0.349006E+02 main loop : 0.118642E+03 epilogue : 0.228263E+00 total : 0.153771E+03 cputime/step: 0.847441E+00 ( 140 evalulations, 62 linesearches) Time spent doing total step percent total time : 0.153774E+03 0.109839E+01 100.0 % i/o time : 0.265054E+02 0.189324E+00 17.2 % FFTs : 0.377861E+02 0.269901E+00 24.6 % dot products : 0.334129E+01 0.238664E-01 2.2 % geodesic : 0.745975E+01 0.532839E-01 4.9 % ffm_dgemm : 0.528725E+00 0.377661E-02 0.3 % fmf_dgemm : 0.668074E+01 0.477196E-01 4.3 % mmm_dgemm : 0.545025E-02 0.389303E-04 0.0 % m_diagonalize : 0.891538E-02 0.636813E-04 0.0 % exchange correlation : 0.207668E+02 0.148334E+00 13.5 % local pseudopotentials : 0.362834E+00 0.259167E-02 0.2 % non-local pseudopotentials : 0.106237E+02 0.758833E-01 6.9 % structure factors : 0.745081E+00 0.532201E-02 0.5 % phase factors : 0.770082E-04 0.550059E-06 0.0 % masking and packing : 0.699689E+01 0.499778E-01 4.6 % queue fft : 0.393287E+02 0.280919E+00 25.6 % queue fft (serial) : 0.133162E+02 0.951158E-01 8.7 % queue fft (message passing): 0.245991E+02 0.175708E+00 16.0 % non-local psp FFM : 0.290784E+01 0.207703E-01 1.9 % non-local psp FMF : 0.650760E+01 0.464828E-01 4.2 % non-local psp FFM A : 0.386393E+00 0.275995E-02 0.3 % non-local psp FFM B : 0.214028E+01 0.152877E-01 1.4 % >>> JOB COMPLETED AT Mon Jan 25 07:05:02 2021 <<< **************************************************** * * * 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 Mon Jan 25 07:05:02 2021 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp pseudopotential is not correctly formatted:H.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp Error reading psi - bad grid nfft : 72 72 72 ngrid: 90 90 90 Error reading psi - bad grid nfft : 72 72 72 ngrid: 90 90 90 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-pbe-116033.movecs new_filename: pspw-pbe-116033.movecs converting : 72x 72x 72 --> 90x 90x 90 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 converting .... psi: 8 spin: 1 converting .... psi: 9 spin: 1 converting .... psi: 10 spin: 1 converting .... psi: 11 spin: 1 converting .... psi: 12 spin: 1 converting .... psi: 13 spin: 1 converting .... psi: 14 spin: 1 converting .... psi: 15 spin: 1 input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs number of processors used: 4 processor grid : 4 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: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.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: -1.000 atomic composition: C : 6 H : 5 number of electrons: spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) number of orbitals : spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 48084 per task) wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 18769 per task) technical parameters: time step= 5.80 fictitious 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 Mon Jan 25 07:06:04 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3712769931E+02 -0.54697E-06 0.34738E-03 20 -0.3712770140E+02 -0.15276E-06 0.77147E-07 30 -0.3712770279E+02 -0.11966E-06 0.43553E-07 40 -0.3712770321E+02 -0.97383E-07 0.61969E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Jan 25 07:08:18 2021 <<< == Summary Of Results == number of electrons: spin up= 15.00000 down= 15.00000 (real space) total energy : -0.3712770321E+02 ( -0.33752E+01/ion) total orbital energy: -0.7547252139E+01 ( -0.50315E+00/electron) hartree energy : 0.1301597292E+03 ( 0.86773E+01/electron) exc-corr energy : -0.1239332814E+02 ( -0.82622E+00/electron) ion-ion energy : 0.9688170292E+02 ( 0.88074E+01/ion) kinetic (planewave) : 0.2689783731E+02 ( 0.17932E+01/electron) V_local (planewave) : -0.2776446063E+03 ( -0.18510E+02/electron) V_nl (planewave) : -0.1029038135E+01 ( -0.68603E-01/electron) V_Coul (planewave) : 0.2603194583E+03 ( 0.17355E+02/electron) V_xc. (planewave) : -0.1609090331E+02 ( -0.10727E+01/electron) Virial Coefficient : -0.1280589553E+01 orbital energies: 0.3822596E-01 ( 1.040eV) -0.4818184E-01 ( -1.311eV) -0.6084255E-01 ( -1.656eV) -0.1180369E+00 ( -3.212eV) -0.1591082E+00 ( -4.330eV) -0.1711711E+00 ( -4.658eV) -0.2030313E+00 ( -5.525eV) -0.2170188E+00 ( -5.905eV) -0.2315843E+00 ( -6.302eV) -0.2955508E+00 ( -8.042eV) -0.3571216E+00 ( -9.718eV) -0.3650178E+00 ( -9.933eV) -0.4860546E+00 ( -13.226eV) -0.4997101E+00 ( -13.598eV) -0.5994221E+00 ( -16.311eV) Total PSPW energy : -0.3712770321E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( 0.0192, -0.0036, -0.0039 ) spin down ( 0.0192, -0.0036, -0.0039 ) total ( 0.0192, -0.0036, -0.0039 ) ionic ( -0.0495, -0.0026, -0.0014 ) == Molecular Dipole wrt Center of Mass == mu = ( -2.0118, 0.0324, 0.0783 ) au |mu| = 2.0136 au, 5.1177 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs == Timing == cputime in seconds prologue : 0.614648E+02 main loop : 0.134225E+03 epilogue : 0.401840E+00 total : 0.196092E+03 cputime/step: 0.172084E+01 ( 78 evalulations, 34 linesearches) Time spent doing total step percent total time : 0.196095E+03 0.251404E+01 100.0 % i/o time : 0.516034E+02 0.661582E+00 26.3 % FFTs : 0.423471E+02 0.542912E+00 21.6 % dot products : 0.311850E+01 0.399808E-01 1.6 % geodesic : 0.762600E+01 0.977693E-01 3.9 % ffm_dgemm : 0.498584E+00 0.639210E-02 0.3 % fmf_dgemm : 0.713167E+01 0.914317E-01 3.6 % mmm_dgemm : 0.327110E-02 0.419372E-04 0.0 % m_diagonalize : 0.516269E-02 0.661883E-04 0.0 % exchange correlation : 0.234760E+02 0.300974E+00 12.0 % local pseudopotentials : 0.707092E+00 0.906528E-02 0.4 % non-local pseudopotentials : 0.121520E+02 0.155794E+00 6.2 % structure factors : 0.584829E+00 0.749781E-02 0.3 % phase factors : 0.898838E-04 0.115236E-05 0.0 % masking and packing : 0.788674E+01 0.101112E+00 4.0 % queue fft : 0.457870E+02 0.587013E+00 23.3 % queue fft (serial) : 0.150507E+02 0.192957E+00 7.7 % queue fft (message passing): 0.292699E+02 0.375255E+00 14.9 % non-local psp FFM : 0.305105E+01 0.391161E-01 1.6 % non-local psp FMF : 0.815073E+01 0.104497E+00 4.2 % non-local psp FFM A : 0.586152E+00 0.751477E-02 0.3 % non-local psp FFM B : 0.217900E+01 0.279359E-01 1.1 % >>> JOB COMPLETED AT Mon Jan 25 07:08:18 2021 <<< **************************************************** * * * 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 Mon Jan 25 07:08:18 2021 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp pseudopotential is not correctly formatted:H.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp Error reading psi - bad grid nfft : 90 90 90 ngrid: 100 100 100 Error reading psi - bad grid nfft : 90 90 90 ngrid: 100 100 100 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-pbe-116033.movecs new_filename: pspw-pbe-116033.movecs converting : 90x 90x 90 --> 100x100x100 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 converting .... psi: 8 spin: 1 converting .... psi: 9 spin: 1 converting .... psi: 10 spin: 1 converting .... psi: 11 spin: 1 converting .... psi: 12 spin: 1 converting .... psi: 13 spin: 1 converting .... psi: 14 spin: 1 converting .... psi: 15 spin: 1 input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs number of processors used: 4 processor grid : 4 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: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.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: -1.000 atomic composition: C : 6 H : 5 number of electrons: spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) number of orbitals : spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 70715 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 28933 per task) technical parameters: time step= 5.80 fictitious 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 Mon Jan 25 07:09:41 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3713217524E+02 -0.59380E-06 0.32886E-04 20 -0.3713218041E+02 -0.56118E-06 0.64952E-07 30 -0.3713218564E+02 -0.45528E-06 0.21237E-07 40 -0.3713218900E+02 -0.23864E-06 0.39747E-07 50 -0.3713219065E+02 -0.11680E-06 0.16314E-07 60 -0.3713219085E+02 -0.98337E-07 0.39288E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Jan 25 07:14:29 2021 <<< == Summary Of Results == number of electrons: spin up= 15.00000 down= 15.00000 (real space) total energy : -0.3713219085E+02 ( -0.33757E+01/ion) total orbital energy: -0.7525804020E+01 ( -0.50172E+00/electron) hartree energy : 0.1301862007E+03 ( 0.86791E+01/electron) exc-corr energy : -0.1239588583E+02 ( -0.82639E+00/electron) ion-ion energy : 0.9688170292E+02 ( 0.88074E+01/ion) kinetic (planewave) : 0.2691370476E+02 ( 0.17942E+01/electron) V_local (planewave) : -0.2776795438E+03 ( -0.18512E+02/electron) V_nl (planewave) : -0.1038369586E+01 ( -0.69225E-01/electron) V_Coul (planewave) : 0.2603724014E+03 ( 0.17358E+02/electron) V_xc. (planewave) : -0.1609399680E+02 ( -0.10729E+01/electron) Virial Coefficient : -0.1279627204E+01 orbital energies: 0.3917983E-01 ( 1.066eV) -0.4749364E-01 ( -1.292eV) -0.6021740E-01 ( -1.639eV) -0.1173916E+00 ( -3.194eV) -0.1584694E+00 ( -4.312eV) -0.1705838E+00 ( -4.642eV) -0.2024192E+00 ( -5.508eV) -0.2163864E+00 ( -5.888eV) -0.2309112E+00 ( -6.283eV) -0.2949382E+00 ( -8.026eV) -0.3563532E+00 ( -9.697eV) -0.3642800E+00 ( -9.913eV) -0.4851919E+00 ( -13.203eV) -0.4988745E+00 ( -13.575eV) -0.5985715E+00 ( -16.288eV) Total PSPW energy : -0.3713219085E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( 0.0197, -0.0042, -0.0045 ) spin down ( 0.0197, -0.0042, -0.0045 ) total ( 0.0197, -0.0042, -0.0045 ) ionic ( -0.0495, -0.0026, -0.0014 ) == Molecular Dipole wrt Center of Mass == mu = ( -2.0254, 0.0509, 0.0960 ) au |mu| = 2.0283 au, 5.1552 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs == Timing == cputime in seconds prologue : 0.818606E+02 main loop : 0.289695E+03 epilogue : 0.538387E+00 total : 0.372094E+03 cputime/step: 0.243441E+01 ( 119 evalulations, 52 linesearches) Time spent doing total step percent total time : 0.372097E+03 0.312687E+01 100.0 % i/o time : 0.705871E+02 0.593169E+00 19.0 % FFTs : 0.874147E+02 0.734578E+00 23.5 % dot products : 0.699162E+01 0.587531E-01 1.9 % geodesic : 0.183095E+02 0.153861E+00 4.9 % ffm_dgemm : 0.117393E+01 0.986494E-02 0.3 % fmf_dgemm : 0.170875E+02 0.143592E+00 4.6 % mmm_dgemm : 0.468493E-02 0.393691E-04 0.0 % m_diagonalize : 0.785252E-02 0.659875E-04 0.0 % exchange correlation : 0.483236E+02 0.406081E+00 13.0 % local pseudopotentials : 0.972655E+00 0.817357E-02 0.3 % non-local pseudopotentials : 0.300431E+02 0.252463E+00 8.1 % structure factors : 0.131041E+01 0.110118E-01 0.4 % phase factors : 0.932217E-04 0.783375E-06 0.0 % masking and packing : 0.170112E+02 0.142951E+00 4.6 % queue fft : 0.984575E+02 0.827374E+00 26.5 % queue fft (serial) : 0.329029E+02 0.276495E+00 8.8 % queue fft (message passing): 0.627288E+02 0.527133E+00 16.9 % non-local psp FFM : 0.746617E+01 0.627409E-01 2.0 % non-local psp FMF : 0.203534E+02 0.171037E+00 5.5 % non-local psp FFM A : 0.177469E+01 0.149134E-01 0.5 % non-local psp FFM B : 0.499630E+01 0.419857E-01 1.3 % >>> JOB COMPLETED AT Mon Jan 25 07:14:30 2021 <<< Task times cpu: 789.6s wall: 804.6s 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 Mon Jan 25 07:14:30 2021 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs number of processors used: 4 processor grid : 4 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: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.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: -1.000 atomic composition: C : 6 H : 5 number of electrons: spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) number of orbitals : spin up= 15 ( 15 per task) down= 15 ( 15 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 70715 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 28933 per task) technical parameters: time step= 5.80 fictitious 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 Mon Jan 25 07:14:42 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3713219090E+02 -0.46894E-07 0.22510E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Jan 25 07:14:53 2021 <<< == Summary Of Results == number of electrons: spin up= 15.00000 down= 15.00000 (real space) total energy : -0.3713219090E+02 ( -0.33757E+01/ion) total orbital energy: -0.7525792376E+01 ( -0.50172E+00/electron) hartree energy : 0.1301862126E+03 ( 0.86791E+01/electron) exc-corr energy : -0.1239588651E+02 ( -0.82639E+00/electron) ion-ion energy : 0.9688170292E+02 ( 0.88074E+01/ion) kinetic (planewave) : 0.2691370437E+02 ( 0.17942E+01/electron) V_local (planewave) : -0.2776795542E+03 ( -0.18512E+02/electron) V_nl (planewave) : -0.1038370130E+01 ( -0.69225E-01/electron) V_Coul (planewave) : 0.2603724252E+03 ( 0.17358E+02/electron) V_xc. (planewave) : -0.1609399765E+02 ( -0.10729E+01/electron) Virial Coefficient : -0.1279626776E+01 orbital energies: 0.3918066E-01 ( 1.066eV) -0.4749315E-01 ( -1.292eV) -0.6021709E-01 ( -1.639eV) -0.1173911E+00 ( -3.194eV) -0.1584691E+00 ( -4.312eV) -0.1705835E+00 ( -4.642eV) -0.2024189E+00 ( -5.508eV) -0.2163861E+00 ( -5.888eV) -0.2309108E+00 ( -6.283eV) -0.2949379E+00 ( -8.026eV) -0.3563529E+00 ( -9.697eV) -0.3642796E+00 ( -9.913eV) -0.4851914E+00 ( -13.203eV) -0.4988742E+00 ( -13.575eV) -0.5985712E+00 ( -16.288eV) == Virtual Orbital Calculation == random planewave guess, initial psi:pspw-pbe-116033.emovecs - spin, nalpha, nbeta: 1 8 0 input epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.emovecs orbital 1 current e= 0.415E-01 (error=0.222E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 1 current e= 0.412E-01 (error=0.974E-07) iterations 57( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e= 0.717E-01 (error=0.487E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e= 0.702E-01 (error=0.604E-06) iterations 121( 23 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e= 0.702E-01 (error=0.996E-07) iterations 40( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.815E-01 (error=0.430E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.770E-01 (error=0.633E-05) iterations 121( 99 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.768E-01 (error=0.199E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.768E-01 (error=0.983E-07) iterations 35( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e= 0.800E-01 (error=0.285E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e= 0.795E-01 (error=0.163E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e= 0.795E-01 (error=0.629E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e= 0.830E-01 (error=0.282E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e= 0.822E-01 (error=0.477E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e= 0.822E-01 (error=0.995E-07) iterations 83( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.860E-01 (error=0.628E-05) iterations 121( 81 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.852E-01 (error=0.200E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.850E-01 (error=0.114E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.850E-01 (error=0.859E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e= 0.892E-01 (error=0.111E-04) iterations 121( 79 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e= 0.868E-01 (error=0.259E-05) iterations 121( 41 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e= 0.866E-01 (error=0.999E-07) iterations 117( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e= 0.894E-01 (error=0.103E-04) iterations 121( 102 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e= 0.892E-01 (error=0.931E-07) iterations 73( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: 0.8921222E-01 ( 2.428eV) 0.8658197E-01 ( 2.356eV) 0.8500757E-01 ( 2.313eV) 0.8218044E-01 ( 2.236eV) 0.7951570E-01 ( 2.164eV) 0.7676862E-01 ( 2.089eV) 0.7022246E-01 ( 1.911eV) 0.4123890E-01 ( 1.122eV) output epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.emovecs Total PSPW energy : -0.3713219090E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( 0.0197, -0.0042, -0.0045 ) spin down ( 0.0197, -0.0042, -0.0045 ) total ( 0.0197, -0.0042, -0.0045 ) ionic ( -0.0495, -0.0026, -0.0014 ) == Molecular Dipole wrt Center of Mass == mu = ( -2.0254, 0.0509, 0.0960 ) au |mu| = 2.0283 au, 5.1552 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs == Timing == cputime in seconds prologue : 0.105509E+02 main loop : 0.674818E+03 epilogue : 0.546249E+00 total : 0.685915E+03 cputime/step: 0.134964E+03 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.685918E+03 0.137184E+03 100.0 % i/o time : 0.147639E+01 0.295279E+00 0.2 % FFTs : 0.240271E+03 0.480541E+02 35.0 % dot products : 0.567841E+02 0.113568E+02 8.3 % geodesic : 0.329807E+00 0.659614E-01 0.0 % ffm_dgemm : 0.226381E-01 0.452762E-02 0.0 % fmf_dgemm : 0.346495E+00 0.692990E-01 0.1 % mmm_dgemm : 0.941753E-04 0.188351E-04 0.0 % m_diagonalize : 0.367163E-03 0.734325E-04 0.0 % exchange correlation : 0.242395E+01 0.484789E+00 0.4 % local pseudopotentials : 0.975910E+00 0.195182E+00 0.1 % non-local pseudopotentials : 0.327946E+03 0.655892E+02 47.8 % structure factors : 0.592531E+02 0.118506E+02 8.6 % phase factors : 0.951290E-04 0.190258E-04 0.0 % masking and packing : 0.412507E+02 0.825015E+01 6.0 % queue fft : 0.418670E+01 0.837340E+00 0.6 % queue fft (serial) : 0.132490E+01 0.264979E+00 0.2 % queue fft (message passing): 0.275572E+01 0.551143E+00 0.4 % non-local psp FFM : 0.148879E+03 0.297759E+02 21.7 % non-local psp FMF : 0.640211E+02 0.128042E+02 9.3 % non-local psp FFM A : 0.783650E+02 0.156730E+02 11.4 % non-local psp FFM B : 0.418794E+02 0.837589E+01 6.1 % >>> JOB COMPLETED AT Mon Jan 25 07:25:56 2021 <<< Task times cpu: 675.2s wall: 685.9s NWChem Input Module ------------------- >>>> PSPW Parallel Module - pspw_dplot <<<< **************************************************** * * * pspw DPLOT * * * * [ Generates density and orbital grids ] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.00 08/22/01 * * * **************************************************** >>> JOB STARTED AT Mon Jan 25 07:25:56 2021 <<< ============ PSPW DPLOT input data ================= input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.movecs number of processors used: 4 parallel mapping :2d hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) number of electrons: spin up= 15 spin down= 15 ( Fourier space) ncell = 0 0 0 position tolerance = 0.100000E-02 origin=< 0.000 0.000 0.000 > supercell: lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > volume : 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 70715 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 28933 per task) writing orbital 1 to filename: homo-restricted.cube writing total density to filename: density.cube ----------------- cputime in seconds total : 15.564207077026367 >>> JOB COMPLETED AT Mon Jan 25 07:26:12 2021 <<< Task times cpu: 15.1s wall: 15.6s NWChem Input Module ------------------- >>>> PSPW Parallel Module - pspw_dplot <<<< **************************************************** * * * pspw DPLOT * * * * [ Generates density and orbital grids ] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.00 08/22/01 * * * **************************************************** >>> JOB STARTED AT Mon Jan 25 07:26:12 2021 <<< ============ PSPW DPLOT input data ================= input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-116033.emovecs number of processors used: 4 parallel mapping :2d hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) number of electrons: spin up= 8 spin down= 8 ( Fourier space) ncell = 0 0 0 position tolerance = 0.100000E-02 origin=< 0.000 0.000 0.000 > supercell: lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > volume : 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 70715 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 28933 per task) writing orbital 1 to filename: lumo-restricted.cube ----------------- cputime in seconds total : 12.660820007324219 >>> JOB COMPLETED AT Mon Jan 25 07:26:24 2021 <<< Task times cpu: 12.4s wall: 12.7s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 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: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 303 15 current total bytes 0 0 maximum total bytes 328126496 64411496 maximum total K-bytes 328127 64412 maximum total M-bytes 329 65 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: 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 ------- 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. Total times cpu: 1492.3s wall: 1518.8s # MYMACHINENAME: Eric Bylaska - we24365 :MYMACHINENAME