nwout file for Id=66835 bylaska@archive.emsl.pnl.gov:chemdb2/87/77/tifany-134497.out00-816690-2021-11-20-23:4:34 argument 1 = /people/bylaska/Work/SNWC/tifany-134497-perm/tifany-134497.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-134497-perm scratch_dir /people/bylaska/Work/SNWC/tifany-134497-perm ######################### START NWCHEM INPUT DECK - NWJOB 678871 ######################## # # queue_nwchem_JobId: 61997a028e8079b6ce99bc3c # queue_nwchem_restart_count: 0 # #nwchem_input tifany-134497.nw #nwchem_output tifany-134497.out00 #nwchem_done tifany-134497.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-134497-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 134497 ######################## # # NWChemJobId: 619968421db58207bf6f72fc # # NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 20 13:27:25 2021 # - adding tag osmiles:[Cl]:osmiles to input deck. # # - pubchem_synonyms = ['hydrochloric acid', 'hydrogen chloride', '7647-01-0', 'Muriatic acid', 'chlorane', 'Chlorohydric acid', 'Acide chlorhydrique', 'Chlorwasserstoff', 'Spirits of salt', 'Hydrogen chloride (HCl)', 'Anhydrous hydrochloric acid', 'Chlo # # - queue_number = 134497 # - mformula = Cl1 # - name = [Cl] # - smiles = [Cl] # - csmiles = [Cl] # - InChI = InChI=1S/Cl # - InChIKey = ZAMOUSCENKQFHK-UHFFFAOYSA-N # - pubchem_cid = 313 # - pubchem_smiles = Cl # - pubchem_iupac = chlorane # - pubchem_synonym0 = hydrochloric acid # - theory = pspw # - pspw4 = False # - paw = False # - xc = blyp # - basis = default # - basisHZ = default # - theory_property = pspw # - property_pspw4 = False # - property_paw = False # - xc_property = blyp # - basis_property = default # - basisHZ_property = default # - type = ovb # - solvation_type = # - charge = 0 # - mult = 2 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - = # - 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 # # # # # # # # # # # # # # # # # # # # # # # # # # # # . # Cl # # # # # title "swnc: ovb theory=pspw xc=blyp formula=Cl1 charge=0 mult=2" # #vtag= osmiles:[Cl]:osmiles echo start pspw-blyp-134497 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym Cl 0.000000 0.000000 0.000000 end nwpw cutoff 50.0 mult 2 xc blyp lmbfgs end nwpw simulation_cell fcc 38.0 end end driver; default; maxiter 50; clear; end task pspw optimize ignore task pspw freq numerical ### Generating HOMO and LUMO Gaussian cube files ### nwpw virtual 8 dplot orbital 1 homo-alpha.cube orbital 123456789 homo-beta.cube density total density.cube end end task pspw energy ignore task pspw pspw_dplot nwpw dplot vectors pspw-blyp-134497.emovecs orbital 1 lumo-alpha.cube orbital 123456789 lumo-beta.cube end end task pspw pspw_dplot ######################### END NWCHEM INPUT DECK - NWJOB 134497 ######################## # queue_name: nwchem :queue_name # label:tifany-134497.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-134497 :label # #submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-134497:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 678871 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 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 -------------- 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 = node082.local program = /scratch/nwchem date = Sat Nov 20 18:29:12 2021 compiled = Mon_Jun_22_12:12:06_2020 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-1792-gb3f97f67f ga revision = 5.7.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-134497-perm/tifany-134497.nw prefix = pspw-blyp-134497. data base = /people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.db status = startup nproc = 48 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 = /people/bylaska/Work/SNWC/tifany-134497-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-134497-perm NWChem Input Module ------------------- swnc: ovb theory=pspw xc=blyp formula=Cl1 charge=0 mult=2 --------------------------------------------------------- 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 Cl 17.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- Cl 34.968850 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 1 geometry Cl 0.00000000 0.00000000 0.00000000 Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovb theory=pspw xc=blyp formula=Cl1 charge=0 mult=2 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- Using diagonal initial Hessian -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cl 17.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- Cl 34.968850 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * 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 Sat Nov 20 18:29:13 2021 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /people/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> Generating 1d pseudopotential for Cl Generated formatted_filename: /people/bylaska/Work/SNWC/tifany-134497-perm/Cl.vpp random planewave guess, initial psi: pspw-blyp-134497.movecs - spin, nalpha, nbeta: 2 4 3 input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization. - exact norm=0.700000E+01 norm=0.488069E+01 corrected norm=0.700000E+01 (error=0.211931E+01) number of processors used: 48 processor grid : 48 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = BLYP (White and Bird) parameterization elements involved in the cluster: 1: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.279 (charge) cutoff = 1.340 1.450 1.450 total charge: 0.000 atomic composition: Cl : 1 number of electrons: spin up= 4 ( 4 per task) down= 3 ( 3 per task) (Fourier space) number of orbitals : spin up= 4 ( 4 per task) down= 3 ( 3 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 726 per task) wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 300 per task) Ewald summation: cut radius= 8.55 and 1 Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019) 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 Sat Nov 20 18:29:14 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.1426604912E+02 -0.36465E+00 0.84282E+00 - 10 steepest descent iterations performed 20 -0.1500464967E+02 -0.42284E-02 0.12350E-01 30 -0.1501129224E+02 -0.27076E-04 0.57088E-04 40 -0.1501133162E+02 -0.25523E-06 0.10439E-06 50 -0.1501133446E+02 -0.82185E-06 0.18171E-05 - 10 steepest descent iterations performed 60 -0.1501133698E+02 -0.22683E-06 0.20250E-06 70 -0.1501140030E+02 -0.13197E-04 0.12554E-02 - 10 steepest descent iterations performed 80 -0.1501142758E+02 -0.10594E-06 0.22852E-06 90 -0.1501142765E+02 -0.71941E-07 0.39822E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Sat Nov 20 18:29:17 2021 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 3.00000 (real space) total energy : -0.1501142765E+02 ( -0.15011E+02/ion) total orbital energy: -0.3040373907E+01 ( -0.43434E+00/electron) hartree energy : 0.9704874588E+01 ( 0.13864E+01/electron) exc-corr energy : -0.2974762081E+01 ( -0.42497E+00/electron) ion-ion energy : -0.2956029495E+01 ( -0.29560E+01/ion) kinetic (planewave) : 0.5412955700E+01 ( 0.77328E+00/electron) V_local (planewave) : -0.2771959597E+02 ( -0.39599E+01/electron) V_nl (planewave) : 0.3521129613E+01 ( 0.50302E+00/electron) V_Coul (planewave) : 0.1940974918E+02 ( 0.27728E+01/electron) V_xc. (planewave) : -0.3664612423E+01 ( -0.52352E+00/electron) Virial Coefficient : -0.1561684609E+01 orbital energies: -0.3039024E+00 ( -8.270eV) -0.3040112E+00 ( -8.273eV) -0.2911924E+00 ( -7.924eV) -0.3576680E+00 ( -9.733eV) -0.2914129E+00 ( -7.930eV) -0.7672812E+00 ( -20.879eV) -0.7249057E+00 ( -19.726eV) Total PSPW energy : -0.1501142765E+02 === Spin Contamination === = 0.750000000000000 = 0.753176405887090 == Center of Charge == spin up ( -0.0000, -0.0000, 0.0000 ) spin down ( -0.0000, 0.0000, -0.0000 ) total ( -0.0000, -0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0001, 0.0001, -0.0001 ) au |mu| = 0.0002 au, 0.0004 Debye output psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs == Timing == cputime in seconds prologue : 0.130057E+01 main loop : 0.337893E+01 epilogue : 0.178190E+00 total : 0.485769E+01 cputime/step: 0.146910E-01 ( 230 evalulations, 81 linesearches) Time spent doing total step percent total time : 0.504282E+01 0.219253E-01 100.0 % i/o time : 0.127749E+01 0.555432E-02 25.3 % FFTs : 0.150017E+01 0.652247E-02 29.7 % dot products : 0.119947E+00 0.521508E-03 2.4 % geodesic : 0.121953E+00 0.530231E-03 2.4 % ffm_dgemm : 0.296893E-01 0.129084E-03 0.6 % fmf_dgemm : 0.261454E-01 0.113676E-03 0.5 % mmm_dgemm : 0.188415E-02 0.819194E-05 0.0 % m_diagonalize : 0.282185E-02 0.122689E-04 0.1 % exchange correlation : 0.185984E+01 0.808625E-02 36.9 % local pseudopotentials : 0.460148E-04 0.200064E-06 0.0 % non-local pseudopotentials : 0.381465E-01 0.165854E-03 0.8 % hartree potentials : 0.777721E-02 0.338140E-04 0.2 % ion-ion interaction : 0.114799E-02 0.499124E-05 0.0 % structure factors : 0.748448E-03 0.325412E-05 0.0 % phase factors : 0.619888E-05 0.269517E-07 0.0 % masking and packing : 0.193872E+00 0.842921E-03 3.8 % queue fft : 0.831869E+00 0.361682E-02 16.5 % queue fft (serial) : 0.138844E+00 0.603668E-03 2.8 % queue fft (message passing): 0.685095E+00 0.297868E-02 13.6 % non-local psp FFM : 0.302832E-01 0.131666E-03 0.6 % non-local psp FMF : 0.298357E-02 0.129720E-04 0.1 % non-local psp FFM A : 0.133922E-02 0.582271E-05 0.0 % non-local psp FFM B : 0.205278E-02 0.892514E-05 0.0 % >>> JOB COMPLETED AT Sat Nov 20 18:29:18 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 Sat Nov 20 18:29:18 2021 <<< ================ input data ======================== pseudopotential is not correctly formatted: Cl.vpp Generated formatted_filename: /people/bylaska/Work/SNWC/tifany-134497-perm/Cl.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-blyp-134497.movecs new_filename: pspw-blyp-134497.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: 1 spin: 2 converting .... psi: 2 spin: 2 converting .... psi: 3 spin: 2 input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs number of processors used: 48 processor grid : 48 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = BLYP (White and Bird) parameterization elements involved in the cluster: 1: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.279 (charge) cutoff = 1.340 1.450 1.450 total charge: 0.000 atomic composition: Cl : 1 number of electrons: spin up= 4 ( 4 per task) down= 3 ( 3 per task) (Fourier space) number of orbitals : spin up= 4 ( 4 per task) down= 3 ( 3 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 2120 per task) wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 853 per task) Ewald summation: cut radius= 8.55 and 1 Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019) 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 Sat Nov 20 18:29:20 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1502115398E+02 -0.26015E-06 0.27674E-03 20 -0.1502115419E+02 -0.73699E-07 0.11912E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Sat Nov 20 18:29:21 2021 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 3.00000 (real space) total energy : -0.1502115419E+02 ( -0.15021E+02/ion) total orbital energy: -0.3042201836E+01 ( -0.43460E+00/electron) hartree energy : 0.9710482693E+01 ( 0.13872E+01/electron) exc-corr energy : -0.2981277125E+01 ( -0.42590E+00/electron) ion-ion energy : -0.2956029495E+01 ( -0.29560E+01/ion) kinetic (planewave) : 0.5424524852E+01 ( 0.77493E+00/electron) V_local (planewave) : -0.2768769529E+02 ( -0.39554E+01/electron) V_nl (planewave) : 0.3468840172E+01 ( 0.49555E+00/electron) V_Coul (planewave) : 0.1942096539E+02 ( 0.27744E+01/electron) V_xc. (planewave) : -0.3668836958E+01 ( -0.52412E+00/electron) Virial Coefficient : -0.1560823652E+01 orbital energies: -0.3040400E+00 ( -8.273eV) -0.3040429E+00 ( -8.273eV) -0.2914157E+00 ( -7.930eV) -0.3583987E+00 ( -9.753eV) -0.2914283E+00 ( -7.930eV) -0.7677199E+00 ( -20.891eV) -0.7251562E+00 ( -19.733eV) Total PSPW energy : -0.1502115419E+02 === Spin Contamination === = 0.750000000000000 = 0.753458384070957 == Center of Charge == spin up ( -0.0000, -0.0000, 0.0000 ) spin down ( -0.0000, 0.0000, -0.0000 ) total ( -0.0000, -0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0001, -0.0001 ) au |mu| = 0.0001 au, 0.0002 Debye output psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs == Timing == cputime in seconds prologue : 0.233349E+01 main loop : 0.781489E+00 epilogue : 0.384153E+00 total : 0.349913E+01 cputime/step: 0.279103E-01 ( 28 evalulations, 12 linesearches) Time spent doing total step percent total time : 0.367569E+01 0.131275E+00 100.0 % i/o time : 0.138576E+01 0.494914E-01 37.7 % FFTs : 0.307543E+00 0.109837E-01 8.4 % dot products : 0.169759E-01 0.606283E-03 0.5 % geodesic : 0.233872E-01 0.835256E-03 0.6 % ffm_dgemm : 0.360707E-02 0.128824E-03 0.1 % fmf_dgemm : 0.106512E-01 0.380400E-03 0.3 % mmm_dgemm : 0.230311E-03 0.822541E-05 0.0 % m_diagonalize : 0.435101E-03 0.155393E-04 0.0 % exchange correlation : 0.457488E+00 0.163389E-01 12.4 % local pseudopotentials : 0.103951E-03 0.371252E-05 0.0 % non-local pseudopotentials : 0.982308E-02 0.350824E-03 0.3 % hartree potentials : 0.196242E-02 0.700865E-04 0.1 % ion-ion interaction : 0.298977E-03 0.106777E-04 0.0 % structure factors : 0.375254E-03 0.134019E-04 0.0 % phase factors : 0.524521E-05 0.187329E-06 0.0 % masking and packing : 0.348658E-01 0.124521E-02 0.9 % queue fft : 0.165105E+00 0.589660E-02 4.5 % queue fft (serial) : 0.473086E-01 0.168959E-02 1.3 % queue fft (message passing): 0.115168E+00 0.411315E-02 3.1 % non-local psp FFM : 0.784042E-02 0.280015E-03 0.2 % non-local psp FMF : 0.102878E-02 0.367420E-04 0.0 % non-local psp FFM A : 0.110075E-02 0.393126E-04 0.0 % non-local psp FFM B : 0.596764E-03 0.213130E-04 0.0 % >>> JOB COMPLETED AT Sat Nov 20 18:29:21 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 Sat Nov 20 18:29:22 2021 <<< ================ input data ======================== pseudopotential is not correctly formatted: Cl.vpp Generated formatted_filename: /people/bylaska/Work/SNWC/tifany-134497-perm/Cl.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-blyp-134497.movecs new_filename: pspw-blyp-134497.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: 1 spin: 2 converting .... psi: 2 spin: 2 converting .... psi: 3 spin: 2 input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs number of processors used: 48 processor grid : 48 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = BLYP (White and Bird) parameterization elements involved in the cluster: 1: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.279 (charge) cutoff = 1.340 1.450 1.450 total charge: 0.000 atomic composition: Cl : 1 number of electrons: spin up= 4 ( 4 per task) down= 3 ( 3 per task) (Fourier space) number of orbitals : spin up= 4 ( 4 per task) down= 3 ( 3 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 4007 per task) wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 1564 per task) Ewald summation: cut radius= 8.55 and 1 Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019) 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 Sat Nov 20 18:29:25 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1502445074E+02 -0.24698E-06 0.26041E-04 20 -0.1502445114E+02 -0.91909E-07 0.25716E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Sat Nov 20 18:29:26 2021 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 3.00000 (real space) total energy : -0.1502445114E+02 ( -0.15024E+02/ion) total orbital energy: -0.3042706280E+01 ( -0.43467E+00/electron) hartree energy : 0.9712595545E+01 ( 0.13875E+01/electron) exc-corr energy : -0.2981566487E+01 ( -0.42594E+00/electron) ion-ion energy : -0.2956029495E+01 ( -0.29560E+01/ion) kinetic (planewave) : 0.5417319494E+01 ( 0.77390E+00/electron) V_local (planewave) : -0.2770571836E+02 ( -0.39580E+01/electron) V_nl (planewave) : 0.3488948162E+01 ( 0.49842E+00/electron) V_Coul (planewave) : 0.1942519109E+02 ( 0.27750E+01/electron) V_xc. (planewave) : -0.3668446668E+01 ( -0.52406E+00/electron) Virial Coefficient : -0.1561662698E+01 orbital energies: -0.3037454E+00 ( -8.265eV) -0.3037465E+00 ( -8.265eV) -0.2911406E+00 ( -7.922eV) -0.3580865E+00 ( -9.744eV) -0.2911544E+00 ( -7.923eV) -0.7686746E+00 ( -20.917eV) -0.7261582E+00 ( -19.760eV) Total PSPW energy : -0.1502445114E+02 === Spin Contamination === = 0.750000000000000 = 0.753476020329203 == Center of Charge == spin up ( -0.0000, -0.0000, 0.0000 ) spin down ( -0.0000, 0.0000, -0.0000 ) total ( -0.0000, -0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, -0.0000 ) au |mu| = 0.0000 au, 0.0001 Debye output psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs == Timing == cputime in seconds prologue : 0.350431E+01 main loop : 0.149041E+01 epilogue : 0.644568E+00 total : 0.563929E+01 cputime/step: 0.480777E-01 ( 31 evalulations, 13 linesearches) Time spent doing total step percent total time : 0.581767E+01 0.187667E+00 100.0 % i/o time : 0.205308E+01 0.662283E-01 35.3 % FFTs : 0.586204E+00 0.189098E-01 10.1 % dot products : 0.217566E-01 0.701827E-03 0.4 % geodesic : 0.358825E-01 0.115750E-02 0.6 % ffm_dgemm : 0.501255E-02 0.161695E-03 0.1 % fmf_dgemm : 0.213402E-01 0.688393E-03 0.4 % mmm_dgemm : 0.291109E-03 0.939062E-05 0.0 % m_diagonalize : 0.478737E-03 0.154431E-04 0.0 % exchange correlation : 0.928588E+00 0.299544E-01 16.0 % local pseudopotentials : 0.170946E-03 0.551439E-05 0.0 % non-local pseudopotentials : 0.138531E-01 0.446873E-03 0.2 % hartree potentials : 0.350952E-02 0.113210E-03 0.1 % ion-ion interaction : 0.342846E-03 0.110595E-04 0.0 % structure factors : 0.884988E-03 0.285480E-04 0.0 % phase factors : 0.476737E-05 0.153786E-06 0.0 % masking and packing : 0.495985E-01 0.159995E-02 0.9 % queue fft : 0.308339E+00 0.994641E-02 5.3 % queue fft (serial) : 0.101553E+00 0.327591E-02 1.7 % queue fft (message passing): 0.201261E+00 0.649229E-02 3.5 % non-local psp FFM : 0.103689E-01 0.334479E-03 0.2 % non-local psp FMF : 0.202894E-02 0.654497E-04 0.0 % non-local psp FFM A : 0.175783E-02 0.567043E-04 0.0 % non-local psp FFM B : 0.116897E-02 0.377087E-04 0.0 % >>> JOB COMPLETED AT Sat Nov 20 18:29:27 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 Sat Nov 20 18:29:27 2021 <<< ================ input data ======================== pseudopotential is not correctly formatted: Cl.vpp Generated formatted_filename: /people/bylaska/Work/SNWC/tifany-134497-perm/Cl.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-blyp-134497.movecs new_filename: pspw-blyp-134497.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: 1 spin: 2 converting .... psi: 2 spin: 2 converting .... psi: 3 spin: 2 input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs number of processors used: 48 processor grid : 48 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = BLYP (White and Bird) parameterization elements involved in the cluster: 1: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.279 (charge) cutoff = 1.340 1.450 1.450 total charge: 0.000 atomic composition: Cl : 1 number of electrons: spin up= 4 ( 4 per task) down= 3 ( 3 per task) (Fourier space) number of orbitals : spin up= 4 ( 4 per task) down= 3 ( 3 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 5892 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task) Ewald summation: cut radius= 8.55 and 1 Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019) 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 Sat Nov 20 18:29:32 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1502462779E+02 -0.32743E-07 0.45988E-06 20 -0.1502462781E+02 -0.26214E-07 0.98682E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Sat Nov 20 18:29:33 2021 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 3.00000 (real space) total energy : -0.1502462781E+02 ( -0.15025E+02/ion) total orbital energy: -0.3043288917E+01 ( -0.43476E+00/electron) hartree energy : 0.9712094597E+01 ( 0.13874E+01/electron) exc-corr energy : -0.2981527402E+01 ( -0.42593E+00/electron) ion-ion energy : -0.2956029495E+01 ( -0.29560E+01/ion) kinetic (planewave) : 0.5417171113E+01 ( 0.77388E+00/electron) V_local (planewave) : -0.2770519799E+02 ( -0.39579E+01/electron) V_nl (planewave) : 0.3488861362E+01 ( 0.49841E+00/electron) V_Coul (planewave) : 0.1942418919E+02 ( 0.27749E+01/electron) V_xc. (planewave) : -0.3668312600E+01 ( -0.52404E+00/electron) Virial Coefficient : -0.1561785636E+01 orbital energies: -0.3038090E+00 ( -8.267eV) -0.3038102E+00 ( -8.267eV) -0.2912131E+00 ( -7.924eV) -0.3581567E+00 ( -9.746eV) -0.2912197E+00 ( -7.925eV) -0.7687963E+00 ( -20.920eV) -0.7262840E+00 ( -19.763eV) Total PSPW energy : -0.1502462781E+02 === Spin Contamination === = 0.750000000000000 = 0.753474303722348 == Center of Charge == spin up ( -0.0000, -0.0000, 0.0000 ) spin down ( -0.0000, 0.0000, -0.0000 ) total ( -0.0000, -0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, -0.0000 ) au |mu| = 0.0000 au, 0.0001 Debye Translation force removed: ( -0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Cl ( 0.000000 -0.000000 0.000000 ) C.O.M. ( 0.000000 -0.000000 0.000000 ) =============================================== |F| = 0.211758E-21 |F|/nion = 0.211758E-21 max|Fatom|= 0.211758E-21 ( 0.000eV/Angstrom) output psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs == Timing == cputime in seconds prologue : 0.441243E+01 main loop : 0.179606E+01 epilogue : 0.932421E+00 total : 0.714091E+01 cputime/step: 0.641449E-01 ( 28 evalulations, 11 linesearches) Time spent doing total step percent total time : 0.731770E+01 0.261347E+00 100.0 % i/o time : 0.266340E+01 0.951213E-01 36.4 % FFTs : 0.677082E+00 0.241815E-01 9.3 % dot products : 0.285525E-01 0.101973E-02 0.4 % geodesic : 0.425601E-01 0.152000E-02 0.6 % ffm_dgemm : 0.571850E-02 0.204232E-03 0.1 % fmf_dgemm : 0.289255E-01 0.103305E-02 0.4 % mmm_dgemm : 0.269175E-03 0.961338E-05 0.0 % m_diagonalize : 0.414123E-03 0.147901E-04 0.0 % exchange correlation : 0.109710E+01 0.391821E-01 15.0 % local pseudopotentials : 0.759125E-03 0.271116E-04 0.0 % non-local pseudopotentials : 0.206587E-01 0.737812E-03 0.3 % hartree potentials : 0.421333E-02 0.150476E-03 0.1 % ion-ion interaction : 0.874996E-03 0.312499E-04 0.0 % structure factors : 0.425719E-02 0.152042E-03 0.1 % phase factors : 0.596046E-05 0.212874E-06 0.0 % masking and packing : 0.645551E-01 0.230554E-02 0.9 % queue fft : 0.366595E+00 0.130927E-01 5.0 % queue fft (serial) : 0.120359E+00 0.429853E-02 1.6 % queue fft (message passing): 0.238988E+00 0.853528E-02 3.3 % non-local psp FFM : 0.151744E-01 0.541943E-03 0.2 % non-local psp FMF : 0.293994E-02 0.104998E-03 0.0 % non-local psp FFM A : 0.167225E-02 0.597231E-04 0.0 % non-local psp FFM B : 0.187469E-02 0.669530E-04 0.0 % >>> JOB COMPLETED AT Sat Nov 20 18:29:34 2021 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -15.02462781 0.0D+00 0.00000 0.00000 0.00000 0.00000 23.7 ok ok ok ok Warning ... line search gradient +ve 1.00000000000000 0.000000000000000E+000 **************************************************** * * * 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 Sat Nov 20 18:29:35 2021 <<< ================ input data ======================== input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs number of processors used: 48 processor grid : 48 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = BLYP (White and Bird) parameterization elements involved in the cluster: 1: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.279 (charge) cutoff = 1.340 1.450 1.450 total charge: 0.000 atomic composition: Cl : 1 number of electrons: spin up= 4 ( 4 per task) down= 3 ( 3 per task) (Fourier space) number of orbitals : spin up= 4 ( 4 per task) down= 3 ( 3 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 5892 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task) Ewald summation: cut radius= 8.55 and 1 Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019) 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 Sat Nov 20 18:29:37 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1502462782E+02 -0.11178E-07 0.17397E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Sat Nov 20 18:29:37 2021 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 3.00000 (real space) total energy : -0.1502462782E+02 ( -0.15025E+02/ion) total orbital energy: -0.3043292945E+01 ( -0.43476E+00/electron) hartree energy : 0.9712090111E+01 ( 0.13874E+01/electron) exc-corr energy : -0.2981526694E+01 ( -0.42593E+00/electron) ion-ion energy : -0.2956029495E+01 ( -0.29560E+01/ion) kinetic (planewave) : 0.5417173001E+01 ( 0.77388E+00/electron) V_local (planewave) : -0.2770519684E+02 ( -0.39579E+01/electron) V_nl (planewave) : 0.3488862097E+01 ( 0.49841E+00/electron) V_Coul (planewave) : 0.1942418022E+02 ( 0.27749E+01/electron) V_xc. (planewave) : -0.3668311422E+01 ( -0.52404E+00/electron) Virial Coefficient : -0.1561786183E+01 orbital energies: -0.3038096E+00 ( -8.267eV) -0.3038108E+00 ( -8.267eV) -0.2912136E+00 ( -7.924eV) -0.3581571E+00 ( -9.746eV) -0.2912203E+00 ( -7.925eV) -0.7687969E+00 ( -20.920eV) -0.7262847E+00 ( -19.763eV) Total PSPW energy : -0.1502462782E+02 === Spin Contamination === = 0.750000000000000 = 0.753474319149937 == Center of Charge == spin up ( -0.0000, -0.0000, 0.0000 ) spin down ( -0.0000, 0.0000, -0.0000 ) total ( -0.0000, -0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, -0.0000 ) au |mu| = 0.0000 au, 0.0001 Debye output psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs == Timing == cputime in seconds prologue : 0.211435E+01 main loop : 0.352398E+00 epilogue : 0.837313E+00 total : 0.330406E+01 cputime/step: 0.704796E-01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.348221E+01 0.696442E+00 100.0 % i/o time : 0.137113E+01 0.274226E+00 39.4 % FFTs : 0.122683E+00 0.245366E-01 3.5 % dot products : 0.434775E-02 0.869550E-03 0.1 % geodesic : 0.381517E-02 0.763035E-03 0.1 % ffm_dgemm : 0.752215E-03 0.150443E-03 0.0 % fmf_dgemm : 0.284647E-02 0.569293E-03 0.1 % mmm_dgemm : 0.319481E-04 0.638962E-05 0.0 % m_diagonalize : 0.710467E-04 0.142093E-04 0.0 % exchange correlation : 0.195290E+00 0.390580E-01 5.6 % local pseudopotentials : 0.241041E-03 0.482082E-04 0.0 % non-local pseudopotentials : 0.362277E-02 0.724554E-03 0.1 % hartree potentials : 0.735998E-03 0.147200E-03 0.0 % ion-ion interaction : 0.216961E-03 0.433922E-04 0.0 % structure factors : 0.361676E-03 0.723352E-04 0.0 % phase factors : 0.619788E-05 0.123958E-05 0.0 % masking and packing : 0.134574E-01 0.269147E-02 0.4 % queue fft : 0.647681E-01 0.129536E-01 1.9 % queue fft (serial) : 0.214518E-01 0.429036E-02 0.6 % queue fft (message passing): 0.420127E-01 0.840254E-02 1.2 % non-local psp FFM : 0.278116E-02 0.556232E-03 0.1 % non-local psp FMF : 0.524998E-03 0.105000E-03 0.0 % non-local psp FFM A : 0.375982E-03 0.751964E-04 0.0 % non-local psp FFM B : 0.300886E-03 0.601772E-04 0.0 % >>> JOB COMPLETED AT Sat Nov 20 18:29:38 2021 <<< Line search: step=-1.00 grad= 0.0D+00 hess=-1.1D-08 energy= -15.024628 mode=accept new step=-1.00 predicted energy= -15.024628 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cl 17.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- Cl 34.968850 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * 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 Sat Nov 20 18:29:39 2021 <<< ================ input data ======================== input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs number of processors used: 48 processor grid : 48 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = BLYP (White and Bird) parameterization elements involved in the cluster: 1: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.279 (charge) cutoff = 1.340 1.450 1.450 total charge: 0.000 atomic composition: Cl : 1 number of electrons: spin up= 4 ( 4 per task) down= 3 ( 3 per task) (Fourier space) number of orbitals : spin up= 4 ( 4 per task) down= 3 ( 3 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 5892 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task) Ewald summation: cut radius= 8.55 and 1 Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019) 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 Sat Nov 20 18:29:41 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1502462783E+02 -0.52117E-08 0.53966E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Sat Nov 20 18:29:41 2021 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 3.00000 (real space) total energy : -0.1502462783E+02 ( -0.15025E+02/ion) total orbital energy: -0.3043296937E+01 ( -0.43476E+00/electron) hartree energy : 0.9712085679E+01 ( 0.13874E+01/electron) exc-corr energy : -0.2981525882E+01 ( -0.42593E+00/electron) ion-ion energy : -0.2956029495E+01 ( -0.29560E+01/ion) kinetic (planewave) : 0.5417172762E+01 ( 0.77388E+00/electron) V_local (planewave) : -0.2770519511E+02 ( -0.39579E+01/electron) V_nl (planewave) : 0.3488864217E+01 ( 0.49841E+00/electron) V_Coul (planewave) : 0.1942417136E+02 ( 0.27749E+01/electron) V_xc. (planewave) : -0.3668310166E+01 ( -0.52404E+00/electron) Virial Coefficient : -0.1561786945E+01 orbital energies: -0.3038101E+00 ( -8.267eV) -0.3038114E+00 ( -8.267eV) -0.2912142E+00 ( -7.924eV) -0.3581576E+00 ( -9.746eV) -0.2912208E+00 ( -7.925eV) -0.7687975E+00 ( -20.920eV) -0.7262853E+00 ( -19.763eV) Total PSPW energy : -0.1502462783E+02 === Spin Contamination === = 0.750000000000000 = 0.753474331944583 == Center of Charge == spin up ( -0.0000, -0.0000, 0.0000 ) spin down ( -0.0000, 0.0000, -0.0000 ) total ( -0.0000, -0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, -0.0000 ) au |mu| = 0.0000 au, 0.0001 Debye Translation force removed: ( -0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Cl ( 0.000000 0.000000 0.000000 ) C.O.M. ( 0.000000 0.000000 0.000000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) output psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs == Timing == cputime in seconds prologue : 0.211297E+01 main loop : 0.482887E+00 epilogue : 0.835789E+00 total : 0.343164E+01 cputime/step: 0.965774E-01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.361044E+01 0.722088E+00 100.0 % i/o time : 0.136315E+01 0.272630E+00 37.8 % FFTs : 0.209726E+00 0.419452E-01 5.8 % dot products : 0.621022E-02 0.124204E-02 0.2 % geodesic : 0.385308E-02 0.770617E-03 0.1 % ffm_dgemm : 0.619892E-03 0.123978E-03 0.0 % fmf_dgemm : 0.288938E-02 0.577877E-03 0.1 % mmm_dgemm : 0.331402E-04 0.662804E-05 0.0 % m_diagonalize : 0.691394E-04 0.138279E-04 0.0 % exchange correlation : 0.260646E+00 0.521292E-01 7.2 % local pseudopotentials : 0.711918E-03 0.142384E-03 0.0 % non-local pseudopotentials : 0.477386E-02 0.954771E-03 0.1 % hartree potentials : 0.143242E-02 0.286484E-03 0.0 % ion-ion interaction : 0.806093E-03 0.161219E-03 0.0 % structure factors : 0.344491E-02 0.688981E-03 0.1 % phase factors : 0.619788E-05 0.123958E-05 0.0 % masking and packing : 0.143617E-01 0.287234E-02 0.4 % queue fft : 0.810547E-01 0.162109E-01 2.2 % queue fft (serial) : 0.214854E-01 0.429708E-02 0.6 % queue fft (message passing): 0.582428E-01 0.116486E-01 1.6 % non-local psp FFM : 0.311685E-02 0.623370E-03 0.1 % non-local psp FMF : 0.527143E-03 0.105429E-03 0.0 % non-local psp FFM A : 0.298258E-03 0.596515E-04 0.0 % non-local psp FFM B : 0.324965E-03 0.649929E-04 0.0 % >>> JOB COMPLETED AT Sat Nov 20 18:29:42 2021 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -15.02462783 -1.6D-08 0.00000 0.00000 0.00000 0.00000 31.2 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -15.02462783 -1.6D-08 0.00000 0.00000 0.00000 0.00000 31.2 ok ok ok ok Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Cl 17.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- Cl 34.968850 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Task times cpu: 23.2s wall: 30.0s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- **************************************************** * * * 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 Sat Nov 20 18:29:42 2021 <<< ================ input data ======================== input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs number of processors used: 48 processor grid : 48 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = BLYP (White and Bird) parameterization elements involved in the cluster: 1: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.279 (charge) cutoff = 1.340 1.450 1.450 total charge: 0.000 atomic composition: Cl : 1 number of electrons: spin up= 4 ( 4 per task) down= 3 ( 3 per task) (Fourier space) number of orbitals : spin up= 4 ( 4 per task) down= 3 ( 3 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 5892 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task) Ewald summation: cut radius= 8.55 and 1 Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019) 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 Sat Nov 20 18:29:45 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1502462783E+02 -0.36022E-08 0.27353E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Sat Nov 20 18:29:45 2021 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 3.00000 (real space) total energy : -0.1502462783E+02 ( -0.15025E+02/ion) total orbital energy: -0.3043301227E+01 ( -0.43476E+00/electron) hartree energy : 0.9712080999E+01 ( 0.13874E+01/electron) exc-corr energy : -0.2981525037E+01 ( -0.42593E+00/electron) ion-ion energy : -0.2956029495E+01 ( -0.29560E+01/ion) kinetic (planewave) : 0.5417172203E+01 ( 0.77388E+00/electron) V_local (planewave) : -0.2770519078E+02 ( -0.39579E+01/electron) V_nl (planewave) : 0.3488864282E+01 ( 0.49841E+00/electron) V_Coul (planewave) : 0.1942416200E+02 ( 0.27749E+01/electron) V_xc. (planewave) : -0.3668308927E+01 ( -0.52404E+00/electron) Virial Coefficient : -0.1561787795E+01 orbital energies: -0.3038108E+00 ( -8.267eV) -0.3038120E+00 ( -8.267eV) -0.2912148E+00 ( -7.924eV) -0.3581582E+00 ( -9.746eV) -0.2912215E+00 ( -7.925eV) -0.7687981E+00 ( -20.920eV) -0.7262859E+00 ( -19.763eV) Total PSPW energy : -0.1502462783E+02 === Spin Contamination === = 0.750000000000000 = 0.753474343748988 == Center of Charge == spin up ( -0.0000, -0.0000, 0.0000 ) spin down ( -0.0000, 0.0000, -0.0000 ) total ( -0.0000, -0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, -0.0000 ) au |mu| = 0.0000 au, 0.0001 Debye output psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs == Timing == cputime in seconds prologue : 0.216056E+01 main loop : 0.353314E+00 epilogue : 0.837661E+00 total : 0.335154E+01 cputime/step: 0.706628E-01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.352801E+01 0.705601E+00 100.0 % i/o time : 0.141030E+01 0.282061E+00 40.0 % FFTs : 0.122621E+00 0.245242E-01 3.5 % dot products : 0.391120E-02 0.782240E-03 0.1 % geodesic : 0.377107E-02 0.754213E-03 0.1 % ffm_dgemm : 0.732903E-03 0.146581E-03 0.0 % fmf_dgemm : 0.285648E-02 0.571296E-03 0.1 % mmm_dgemm : 0.281334E-04 0.562668E-05 0.0 % m_diagonalize : 0.739078E-04 0.147816E-04 0.0 % exchange correlation : 0.196242E+00 0.392485E-01 5.6 % local pseudopotentials : 0.241041E-03 0.482082E-04 0.0 % non-local pseudopotentials : 0.330782E-02 0.661564E-03 0.1 % hartree potentials : 0.747204E-03 0.149441E-03 0.0 % ion-ion interaction : 0.303984E-03 0.607967E-04 0.0 % structure factors : 0.358100E-03 0.716199E-04 0.0 % phase factors : 0.619788E-05 0.123958E-05 0.0 % masking and packing : 0.133546E-01 0.267092E-02 0.4 % queue fft : 0.653901E-01 0.130780E-01 1.9 % queue fft (serial) : 0.214346E-01 0.428692E-02 0.6 % queue fft (message passing): 0.426817E-01 0.853634E-02 1.2 % non-local psp FFM : 0.247026E-02 0.494052E-03 0.1 % non-local psp FMF : 0.520945E-03 0.104189E-03 0.0 % non-local psp FFM A : 0.411745E-03 0.823490E-04 0.0 % non-local psp FFM B : 0.305415E-03 0.610830E-04 0.0 % >>> JOB COMPLETED AT Sat Nov 20 18:29:46 2021 <<< Saving state for pspw with suffix hess /people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 35.6 date: Sat Nov 20 18:29:47 2021 Total PSPW energy : -0.1502462812E+02 == Timing == cputime in seconds prologue : 0.216726E+01 main loop : 0.300736E+01 epilogue : 0.838865E+00 total : 0.601348E+01 cputime/step: 0.626533E-01 ( 48 evalulations, 21 linesearches) >>> JOB COMPLETED AT Sat Nov 20 18:29:53 2021 <<< atom: 1 xyz: 1(-) wall time: 42.6 date: Sat Nov 20 18:29:54 2021 Total PSPW energy : -0.1502462812E+02 == Timing == cputime in seconds prologue : 0.211542E+01 main loop : 0.300781E+01 epilogue : 0.836791E+00 total : 0.596002E+01 cputime/step: 0.626626E-01 ( 48 evalulations, 21 linesearches) >>> JOB COMPLETED AT Sat Nov 20 18:30:00 2021 <<< atom: 1 xyz: 2(+) wall time: 49.4 date: Sat Nov 20 18:30:00 2021 Total PSPW energy : -0.1502462815E+02 == Timing == cputime in seconds prologue : 0.222131E+01 main loop : 0.301511E+01 epilogue : 0.887746E+00 total : 0.612417E+01 cputime/step: 0.628148E-01 ( 48 evalulations, 21 linesearches) >>> JOB COMPLETED AT Sat Nov 20 18:30:07 2021 <<< atom: 1 xyz: 2(-) wall time: 56.3 date: Sat Nov 20 18:30:07 2021 Total PSPW energy : -0.1502462815E+02 == Timing == cputime in seconds prologue : 0.211231E+01 main loop : 0.313693E+01 epilogue : 0.109635E+01 total : 0.634560E+01 cputime/step: 0.653528E-01 ( 48 evalulations, 21 linesearches) >>> JOB COMPLETED AT Sat Nov 20 18:30:14 2021 <<< atom: 1 xyz: 3(+) wall time: 63.5 date: Sat Nov 20 18:30:14 2021 Total PSPW energy : -0.1502462812E+02 == Timing == cputime in seconds prologue : 0.212059E+01 main loop : 0.300868E+01 epilogue : 0.845406E+00 total : 0.597468E+01 cputime/step: 0.626809E-01 ( 48 evalulations, 21 linesearches) >>> JOB COMPLETED AT Sat Nov 20 18:30:21 2021 <<< atom: 1 xyz: 3(-) wall time: 70.3 date: Sat Nov 20 18:30:21 2021 Total PSPW energy : -0.1502462812E+02 == Timing == cputime in seconds prologue : 0.212909E+01 main loop : 0.301050E+01 epilogue : 0.843638E+00 total : 0.598322E+01 cputime/step: 0.627188E-01 ( 48 evalulations, 21 linesearches) >>> JOB COMPLETED AT Sat Nov 20 18:30:28 2021 <<< finite difference hessian delta = 1.000000000000000E-002 1 2 3 1 -0.0052 -0.0004 0.0019 2 -0.0004 -0.0056 0.0013 3 0.0019 0.0013 -0.0053 finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 0.0880 [ 0.4227] d_dipole_x/ = -0.0051 [ -0.0246] d_dipole_x/ = -0.0168 [ -0.0805] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0052 [ -0.0251] d_dipole_y/ = 0.0941 [ 0.4518] d_dipole_y/ = -0.0093 [ -0.0446] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.0166 [ -0.0799] d_dipole_z/ = -0.0090 [ -0.0430] d_dipole_z/ = 0.0654 [ 0.3142] triangle hessian written to /people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.hess derivative dipole written to /people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.fd_ddipole Deleting state for pspw with suffix hess /people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- Cl 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 3.4968850D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 ----- ----- ----- ----- ----- 1 -1.48845D-01 2 -1.23178D-02 -1.60201D-01 3 5.45929D-02 3.75753D-02 -1.50393D-01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 Frequency 0.00 0.00 0.00 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 0.000 || 0.000 0.000 0.000 2 0.000 || 0.000 0.000 0.000 3 0.000 || 0.000 0.000 0.000 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 0.000 || 0.000000 0.000 0.000 NaN 2 0.000 || 0.000000 0.000 0.000 NaN 3 0.000 || 0.000000 0.000 0.000 NaN ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Dependent rotation vector no. 1 found in ECKART; assuming linear geometry Dependent rotation vector no. 2 found in ECKART; assuming linear geometry Dependent rotation vector no. 3 found in ECKART; assuming linear geometry Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 ----- ----- ----- ----- ----- 1 0.00000D+00 2 0.00000D+00 0.00000D+00 3 0.00000D+00 0.00000D+00 0.00000D+00 center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Rotational Constants -------------------- A= 0.000000 cm-1 ( 0.000000 K) B= 0.000000 cm-1 ( 0.000000 K) C= 0.000000 cm-1 ( 0.000000 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Atom Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au) Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au) Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au) Total Entropy = 36.570 cal/mol-K - Translational = 36.570 cal/mol-K (mol. weight = 34.9689) - Rotational = 0.000 cal/mol-K (symmetry # = 1) - Vibrational = 0.000 cal/mol-K Cv (constant volume heat capacity) = 2.979 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 0.000 cal/mol-K - Vibrational = 0.000 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 P.Frequency 0.00 0.00 0.00 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 0.000 || 0.000 0.000 0.000 2 0.000 || 0.000 0.000 0.000 3 0.000 || 0.000 0.000 0.000 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 0.000 || 0.000000 0.000 0.000 NaN 2 0.000 || 0.000000 0.000 0.000 NaN 3 0.000 || 0.000000 0.000 0.000 NaN ---------------------------------------------------------------------------- vib:animation F Task times cpu: 37.0s wall: 46.6s 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 Sat Nov 20 18:30:29 2021 <<< ================ input data ======================== input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs number of processors used: 48 processor grid : 48 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = BLYP (White and Bird) parameterization elements involved in the cluster: 1: Cl valence charge: 7.0000 lmax= 2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.300 (radius) 0.279 (charge) cutoff = 1.340 1.450 1.450 total charge: 0.000 atomic composition: Cl : 1 number of electrons: spin up= 4 ( 4 per task) down= 3 ( 3 per task) (Fourier space) number of orbitals : spin up= 4 ( 4 per task) down= 3 ( 3 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 5892 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task) Ewald summation: cut radius= 8.55 and 1 Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019) 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 Sat Nov 20 18:30:31 2021 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1502462783E+02 -0.27771E-08 0.12291E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Sat Nov 20 18:30:32 2021 <<< == Summary Of Results == number of electrons: spin up= 4.00000 down= 3.00000 (real space) total energy : -0.1502462783E+02 ( -0.15025E+02/ion) total orbital energy: -0.3043305389E+01 ( -0.43476E+00/electron) hartree energy : 0.9712076486E+01 ( 0.13874E+01/electron) exc-corr energy : -0.2981524204E+01 ( -0.42593E+00/electron) ion-ion energy : -0.2956029495E+01 ( -0.29560E+01/ion) kinetic (planewave) : 0.5417171204E+01 ( 0.77388E+00/electron) V_local (planewave) : -0.2770518561E+02 ( -0.39579E+01/electron) V_nl (planewave) : 0.3488863785E+01 ( 0.49841E+00/electron) V_Coul (planewave) : 0.1942415297E+02 ( 0.27749E+01/electron) V_xc. (planewave) : -0.3668307740E+01 ( -0.52404E+00/electron) Virial Coefficient : -0.1561788667E+01 orbital energies: -0.3038114E+00 ( -8.267eV) -0.3038126E+00 ( -8.267eV) -0.2912153E+00 ( -7.924eV) -0.3581587E+00 ( -9.746eV) -0.2912220E+00 ( -7.925eV) -0.7687988E+00 ( -20.920eV) -0.7262866E+00 ( -19.763eV) == Virtual Orbital Calculation == random planewave guess, initial psi: pspw-blyp-134497.emovecs - spin, nalpha, nbeta: 2 8 8 input epsi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.emovecs orbital 1 current e=-0.199E-01 (error=0.947E-07) iterations 112( 65 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e= 0.207E-01 (error=0.398E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e= 0.187E-01 (error=0.668E-06) iterations 121( 35 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e= 0.187E-01 (error=0.925E-07) iterations 96( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.261E-01 (error=0.565E-05) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.249E-01 (error=0.424E-04) iterations 121( 17 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.234E-01 (error=0.892E-07) iterations 120( 26 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e= 0.261E-01 (error=0.836E-05) iterations 121( 111 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e= 0.260E-01 (error=0.943E-07) iterations 78( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e= 0.265E-01 (error=0.339E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e= 0.260E-01 (error=0.868E-07) iterations 111( 3 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.383E-01 (error=0.293E-05) iterations 121( 97 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.381E-01 (error=0.198E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.379E-01 (error=0.413E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.378E-01 (error=0.955E-07) iterations 94( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e= 0.383E-01 (error=0.444E-05) iterations 121( 98 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e= 0.381E-01 (error=0.975E-07) iterations 116( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e= 0.389E-01 (error=0.253E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e= 0.377E-01 (error=0.659E-06) iterations 121( 20 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e= 0.377E-01 (error=0.966E-07) iterations 28( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 9 current e=-0.276E+00 (error=0.715E-07) iterations 80( 60 preconditioned, Ep,Sp= 20.0 200.0) orbital 10 current e=-0.179E-01 (error=0.793E-06) iterations 121( 92 preconditioned, Ep,Sp= 20.0 200.0) orbital 10 current e=-0.179E-01 (error=0.886E-07) iterations 22( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 11 current e= 0.232E-01 (error=0.558E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 11 current e= 0.196E-01 (error=0.224E-06) iterations 121( 62 preconditioned, Ep,Sp= 20.0 200.0) orbital 11 current e= 0.196E-01 (error=0.834E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 12 current e= 0.269E-01 (error=0.127E-04) iterations 121( 116 preconditioned, Ep,Sp= 20.0 200.0) orbital 12 current e= 0.265E-01 (error=0.182E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 12 current e= 0.264E-01 (error=0.959E-07) iterations 113( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 13 current e= 0.271E-01 (error=0.156E-04) iterations 121( 117 preconditioned, Ep,Sp= 20.0 200.0) orbital 13 current e= 0.265E-01 (error=0.259E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 13 current e= 0.264E-01 (error=0.145E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 13 current e= 0.264E-01 (error=0.975E-07) iterations 56( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 14 current e= 0.321E-01 (error=0.947E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0) orbital 14 current e= 0.281E-01 (error=0.109E-06) iterations 121( 55 preconditioned, Ep,Sp= 20.0 200.0) orbital 14 current e= 0.281E-01 (error=0.497E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 15 current e= 0.382E-01 (error=0.702E-06) iterations 121( 82 preconditioned, Ep,Sp= 20.0 200.0) orbital 15 current e= 0.382E-01 (error=0.941E-07) iterations 65( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e= 0.395E-01 (error=0.205E-04) iterations 121( 108 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e= 0.384E-01 (error=0.751E-06) iterations 121( 15 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e= 0.384E-01 (error=0.941E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e= 0.383E-01 (error=0.569E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 16 current e= 0.383E-01 (error=0.803E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: 0.3811700E-01 ( 1.037eV) 0.3831653E-01 ( 1.043eV) 0.3781729E-01 ( 1.029eV) 0.3815038E-01 ( 1.038eV) 0.3770681E-01 ( 1.026eV) 0.2809129E-01 ( 0.764eV) 0.2604617E-01 ( 0.709eV) 0.2643724E-01 ( 0.719eV) 0.2600426E-01 ( 0.708eV) 0.2642641E-01 ( 0.719eV) 0.2344952E-01 ( 0.638eV) 0.1962705E-01 ( 0.534eV) 0.1870079E-01 ( 0.509eV) -0.1790952E-01 ( -0.487eV) -0.1988217E-01 ( -0.541eV) -0.2764259E+00 ( -7.522eV) output epsi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.emovecs Total PSPW energy : -0.1502462783E+02 === Spin Contamination === = 0.750000000000000 = 0.753474353677478 == Center of Charge == spin up ( -0.0000, -0.0000, 0.0000 ) spin down ( -0.0000, 0.0000, -0.0000 ) total ( -0.0000, -0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, -0.0000 ) au |mu| = 0.0000 au, 0.0001 Debye output psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs == Timing == cputime in seconds prologue : 0.221095E+01 main loop : 0.301391E+02 epilogue : 0.845856E+00 total : 0.331959E+02 cputime/step: 0.602781E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.333757E+02 0.667515E+01 100.0 % i/o time : 0.344693E+01 0.689386E+00 10.3 % FFTs : 0.180177E+02 0.360354E+01 54.0 % dot products : 0.416349E+01 0.832698E+00 12.5 % geodesic : 0.377321E-02 0.754642E-03 0.0 % ffm_dgemm : 0.663761E-03 0.132752E-03 0.0 % fmf_dgemm : 0.344442E-02 0.688884E-03 0.0 % mmm_dgemm : 0.302792E-04 0.605583E-05 0.0 % m_diagonalize : 0.141857E-03 0.283714E-04 0.0 % exchange correlation : 0.234486E+00 0.468972E-01 0.7 % local pseudopotentials : 0.231028E-03 0.462055E-04 0.0 % non-local pseudopotentials : 0.303540E+01 0.607080E+00 9.1 % hartree potentials : 0.778198E-03 0.155640E-03 0.0 % ion-ion interaction : 0.240088E-03 0.480175E-04 0.0 % structure factors : 0.188855E+00 0.377709E-01 0.6 % phase factors : 0.619888E-05 0.123978E-05 0.0 % masking and packing : 0.165462E+01 0.330925E+00 5.0 % queue fft : 0.651412E-01 0.130282E-01 0.2 % queue fft (serial) : 0.213624E-01 0.427247E-02 0.1 % queue fft (message passing): 0.424817E-01 0.849633E-02 0.1 % non-local psp FFM : 0.220768E+01 0.441535E+00 6.6 % non-local psp FMF : 0.327212E+00 0.654424E-01 1.0 % non-local psp FFM A : 0.298701E+00 0.597401E-01 0.9 % non-local psp FFM B : 0.962828E-01 0.192566E-01 0.3 % >>> JOB COMPLETED AT Sat Nov 20 18:31:02 2021 <<< Task times cpu: 30.3s wall: 33.5s 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 Sat Nov 20 18:31:03 2021 <<< ============ PSPW DPLOT input data ================= input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.movecs number of processors used: 48 parallel mapping :2d hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) number of electrons: spin up= 4 spin down= 3 ( 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 5892 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task) writing orbital 1 to filename: homo-alpha.cube writing orbital 5 to filename: homo-beta.cube writing total density to filename: density.cube ----------------- cputime in seconds total : 12.3001852035522 >>> JOB COMPLETED AT Sat Nov 20 18:31:15 2021 <<< Task times cpu: 11.4s wall: 12.3s 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 Sat Nov 20 18:31:15 2021 <<< ============ PSPW DPLOT input data ================= input psi filename:/people/bylaska/Work/SNWC/tifany-134497-perm/pspw-blyp-134497.emovecs number of processors used: 48 parallel mapping :2d hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) 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 5892 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task) writing orbital 1 to filename: lumo-alpha.cube writing orbital 9 to filename: lumo-beta.cube ----------------- cputime in seconds total : 8.63717293739319 >>> JOB COMPLETED AT Sat Nov 20 18:31:24 2021 <<< Task times cpu: 8.1s wall: 8.7s 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 279 25 current total bytes 0 0 maximum total bytes 26053760 8161256 maximum total K-bytes 26054 8162 maximum total M-bytes 27 9 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. Total times cpu: 109.9s wall: 134.3s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME