argument 1 = s2-example2.nw argument 2 = -np argument 3 = 6 ============================== echo of input deck ============================== echo title "optimization of s2-dimer LDA/30Ry with PSPW method" scratch_dir ./scratch permanent_dir ./perm restart s2-pspw-energy driver maxiter 20 xyz s2 end task pspw optimize ================================================================================ Northwest Computational Chemistry Package (NWChem) 5.1.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010 Pacific Northwest National Laboratory, Battelle Memorial Institute. >>> All Rights Reserved <<< DISCLAIMER ---------- This material was prepared as an account of work sponsored by an agency of the United States Government. 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This software is not intended for duplication or distribution to third parties without the permission of the Manager of Software Products at Pacific Northwest National Laboratory, Richland, Washington, 99352. ACKNOWLEDGMENT -------------- This software and its documentation were produced with Government support under Contract Number DE-AC05-76RL01830 awarded by the United States Department of Energy. The Government retains a paid-up non-exclusive, irrevocable worldwide license to reproduce, prepare derivative works, perform publicly and display publicly by or for the Government, including the right to distribute to other Government contractors. Job information --------------- hostname = seattle-1 program = nwchem date = Mon Aug 9 16:36:08 2010 compiled = Wed_Jul_21_12:26:22_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = s2-example2.nw prefix = s2-pspw-energy. data base = ./perm/s2-pspw-energy.db status = restart nproc = 6 time left = -1s Memory information ------------------ heap = 13107201 doubles = 100.0 Mbytes stack = 13107201 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./scratch Previous task information ------------------------- Theory = pspw Operation = energy Status = ok Qmmm = F Ignore = F Geometries in the database -------------------------- Name Natoms Last Modified -------------------------------- ------ ------------------------ 1 geometry 2 Mon Aug 9 16:34:30 2010 The geometry named "geometry" is the default for restart Basis sets in the database -------------------------- There are no basis sets in the database NWChem Input Module ------------------- optimization of s2-dimer LDA/30Ry with PSPW method -------------------------------------------------- NWChem Geometry Optimization ---------------------------- optimization of s2-dimer LDA/30Ry with PSPW method 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) = 20 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 = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- 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 S 16.0000 0.00000000 0.00000000 -0.94000000 2 S 16.0000 0.00000000 0.00000000 0.94000000 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 72.0581785872 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name D4h Group number 28 Group order 16 No. of unique centers 1 Symmetry unique atoms 1 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was 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 Aug 9 16:36:08 2010 <<< ================ input data ======================== input psi filename:./perm/s2-pspw-energy.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: S core charge: 6.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.843 0.955 0.955 total charge: 0.000 atomic composition: S : 2 number of electrons: spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 30.000 fft= 50x 50x 50( 31335 waves 5222 per task) wavefnc cutoff= 15.000 fft= 50x 50x 50( 11060 waves 1843 per task) ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Mon Aug 9 16:36:09 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041357202E+02 -0.38252E-07 0.99458E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Aug 9 16:36:09 2010 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 5.00000 (real space) total energy : -0.2041357202E+02 ( -0.10207E+02/ion) total orbital energy: -0.4948375892E+01 ( -0.41236E+00/electron) hartree energy : 0.1683719454E+02 ( 0.14031E+01/electron) exc-corr energy : -0.4323582636E+01 ( -0.36030E+00/electron) ion-ion energy : 0.4347470065E-01 ( 0.21737E-01/ion) kinetic (planewave) : 0.7538854835E+01 ( 0.62824E+00/electron) V_local (planewave) : -0.4513502185E+02 ( -0.37613E+01/electron) V_nl (planewave) : 0.4625508389E+01 ( 0.38546E+00/electron) V_Coul (planewave) : 0.3367438908E+02 ( 0.28062E+01/electron) V_xc. (planewave) : -0.5652106345E+01 ( -0.47101E+00/electron) Virial Coefficient : -0.1656382965E+01 orbital energies: -0.1994700E+00 ( -5.428eV) -0.1994703E+00 ( -5.428eV) -0.3302320E+00 ( -8.986eV) -0.2999479E+00 ( -8.162eV) -0.3302324E+00 ( -8.986eV) -0.2999492E+00 ( -8.162eV) -0.3584034E+00 ( -9.753eV) -0.3353303E+00 ( -9.125eV) -0.5624933E+00 ( -15.306eV) -0.5238530E+00 ( -14.255eV) -0.7658817E+00 ( -20.841eV) -0.7431125E+00 ( -20.221eV) Total PSPW energy : -0.2041357202E+02 === Spin Contamination === = 2.00000000000000 = 2.00294693981067 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0001, 0.0000, 0.0001 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( 0.0000, -0.0001, 0.0000 ) au |mu| = 0.0001 au, 0.0003 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, -0.0001, 0.0000 ) au |mu| = 0.0001 au, 0.0003 Debye Translation force removed: ( 0.00001 0.00000 0.00001) ============= Ion Gradients ================= Ion Forces: 1 S ( 0.00000 0.00006 -0.00672 ) 2 S ( 0.00000 -0.00006 0.00672 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.950259E-02 |F|/nion = 0.475130E-02 max|Fatom|= 0.671935E-02 ( 0.346eV/Angstrom) output psi filename:./perm/s2-pspw-energy.movecs == Timing == cputime in seconds prologue : 0.736799E+00 main loop : 0.364728E+00 epilogue : 0.249574E+00 total : 0.135110E+01 cputime/step: 0.911820E-01 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.208275E-01 0.520688E-02 dot products : 0.719869E-01 0.179967E-01 geodesic : 0.107622E-01 0.269055E-02 ffm_dgemm : 0.111272E-01 0.278181E-02 fmf_dgemm : 0.660777E-02 0.165194E-02 m_diagonalize : 0.261782E-03 0.654454E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.243821E-01 0.609553E-02 local pseudopotentials : 0.119615E-02 0.299037E-03 non-local pseudopotentials : 0.531833E-01 0.132958E-01 hartree potentials : 0.102496E-02 0.256240E-03 ion-ion interaction : 0.204897E-02 0.512242E-03 structure factors : 0.690697E-03 0.172674E-03 phase factors : 0.810623E-05 0.202656E-05 masking and packing : 0.267797E-01 0.669492E-02 queue fft : 0.194940E+00 0.487351E-01 queue fft (serial) : 0.462668E-01 0.115667E-01 queue fft (message passing): 0.146263E+00 0.365657E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Aug 9 16:36:09 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -20.41357202 0.0D+00 0.00672 0.00672 0.00000 0.00000 1.5 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.88000 -0.00672 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was 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 Aug 9 16:36:09 2010 <<< ================ input data ======================== input psi filename:./perm/s2-pspw-energy.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: S core charge: 6.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.843 0.955 0.955 total charge: 0.000 atomic composition: S : 2 number of electrons: spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 30.000 fft= 50x 50x 50( 31335 waves 5222 per task) wavefnc cutoff= 15.000 fft= 50x 50x 50( 11060 waves 1843 per task) ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Mon Aug 9 16:36:10 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041363119E+02 -0.22079E-06 0.31000E-04 20 -0.2041363137E+02 -0.65350E-07 0.29886E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Aug 9 16:36:12 2010 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 5.00000 (real space) total energy : -0.2041363137E+02 ( -0.10207E+02/ion) total orbital energy: -0.4944372503E+01 ( -0.41203E+00/electron) hartree energy : 0.1680529987E+02 ( 0.14004E+01/electron) exc-corr energy : -0.4320620600E+01 ( -0.36005E+00/electron) ion-ion energy : 0.8455644190E-02 ( 0.42278E-02/ion) kinetic (planewave) : 0.7529965882E+01 ( 0.62750E+00/electron) V_local (planewave) : -0.4506036741E+02 ( -0.37550E+01/electron) V_nl (planewave) : 0.4623635248E+01 ( 0.38530E+00/electron) V_Coul (planewave) : 0.3361059973E+02 ( 0.28009E+01/electron) V_xc. (planewave) : -0.5648205953E+01 ( -0.47068E+00/electron) Virial Coefficient : -0.1656626150E+01 orbital energies: -0.2001309E+00 ( -5.446eV) -0.2001309E+00 ( -5.446eV) -0.3294434E+00 ( -8.965eV) -0.2991148E+00 ( -8.139eV) -0.3294435E+00 ( -8.965eV) -0.2991151E+00 ( -8.139eV) -0.3582269E+00 ( -9.748eV) -0.3352434E+00 ( -9.123eV) -0.5632339E+00 ( -15.326eV) -0.5246249E+00 ( -14.276eV) -0.7642738E+00 ( -20.797eV) -0.7413909E+00 ( -20.174eV) Total PSPW energy : -0.2041363137E+02 === Spin Contamination === = 2.00000000000000 = 2.00295523193385 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0001 au, 0.0001 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0001 au, 0.0001 Debye output psi filename:./perm/s2-pspw-energy.movecs == Timing == cputime in seconds prologue : 0.606917E+00 main loop : 0.233204E+01 epilogue : 0.250758E+00 total : 0.318972E+01 cputime/step: 0.832873E-01 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.142899E+00 0.510353E-02 dot products : 0.382504E+00 0.136608E-01 geodesic : 0.168005E+00 0.600019E-02 ffm_dgemm : 0.564018E-01 0.201435E-02 fmf_dgemm : 0.889236E-01 0.317584E-02 m_diagonalize : 0.615586E-03 0.219852E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.185336E+00 0.661914E-02 local pseudopotentials : 0.185966E-03 0.664166E-05 non-local pseudopotentials : 0.274114E+00 0.978980E-02 hartree potentials : 0.763869E-02 0.272810E-03 ion-ion interaction : 0.127602E-02 0.455720E-04 structure factors : 0.136447E-02 0.487311E-04 phase factors : 0.810523E-05 0.289473E-06 masking and packing : 0.172492E+00 0.616044E-02 queue fft : 0.129414E+01 0.462192E-01 queue fft (serial) : 0.326532E+00 0.116619E-01 queue fft (message passing): 0.953827E+00 0.340652E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Aug 9 16:36:12 2010 <<< Line search: step= 1.00 grad=-8.5D-05 hess= 2.6D-05 energy= -20.413631 mode=downhill new step= 1.66 predicted energy= -20.413642 -------- 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 S 16.0000 0.00000000 0.00000000 -0.94554685 2 S 16.0000 0.00000000 0.00000000 0.94554685 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 71.6354643475 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name D4h Group number 28 Group order 16 No. of unique centers 1 Symmetry unique atoms 1 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was 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 Aug 9 16:36:12 2010 <<< ================ input data ======================== input psi filename:./perm/s2-pspw-energy.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: S core charge: 6.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.843 0.955 0.955 total charge: 0.000 atomic composition: S : 2 number of electrons: spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 30.000 fft= 50x 50x 50( 31335 waves 5222 per task) wavefnc cutoff= 15.000 fft= 50x 50x 50( 11060 waves 1843 per task) ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Mon Aug 9 16:36:13 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041364249E+02 -0.10281E-06 0.13375E-04 20 -0.2041364254E+02 -0.54174E-07 0.53259E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Aug 9 16:36:15 2010 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 5.00000 (real space) total energy : -0.2041364254E+02 ( -0.10207E+02/ion) total orbital energy: -0.4941671123E+01 ( -0.41181E+00/electron) hartree energy : 0.1678452368E+02 ( 0.13987E+01/electron) exc-corr energy : -0.4318708256E+01 ( -0.35989E+00/electron) ion-ion energy : -0.1442735569E-01 ( -0.72137E-02/ion) kinetic (planewave) : 0.7524240790E+01 ( 0.62702E+00/electron) V_local (planewave) : -0.4501179259E+02 ( -0.37510E+01/electron) V_nl (planewave) : 0.4622521194E+01 ( 0.38521E+00/electron) V_Coul (planewave) : 0.3356904736E+02 ( 0.27974E+01/electron) V_xc. (planewave) : -0.5645687874E+01 ( -0.47047E+00/electron) Virial Coefficient : -0.1656766744E+01 orbital energies: -0.2005550E+00 ( -5.457eV) -0.2005550E+00 ( -5.457eV) -0.3289235E+00 ( -8.951eV) -0.2985641E+00 ( -8.124eV) -0.3289235E+00 ( -8.951eV) -0.2985642E+00 ( -8.124eV) -0.3581006E+00 ( -9.744eV) -0.3351757E+00 ( -9.121eV) -0.5637102E+00 ( -15.339eV) -0.5251204E+00 ( -14.289eV) -0.7632192E+00 ( -20.768eV) -0.7402599E+00 ( -20.144eV) Total PSPW energy : -0.2041364254E+02 === Spin Contamination === = 2.00000000000000 = 2.00296125339997 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0000 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0000 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 S ( 0.00000 0.00001 -0.00004 ) 2 S ( 0.00000 -0.00001 0.00004 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.509424E-04 |F|/nion = 0.254712E-04 max|Fatom|= 0.360217E-04 ( 0.002eV/Angstrom) output psi filename:./perm/s2-pspw-energy.movecs == Timing == cputime in seconds prologue : 0.602909E+00 main loop : 0.221193E+01 epilogue : 0.175260E+00 total : 0.299010E+01 cputime/step: 0.850741E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.173242E+00 0.666315E-02 dot products : 0.313052E+00 0.120405E-01 geodesic : 0.160269E+00 0.616417E-02 ffm_dgemm : 0.436940E-01 0.168054E-02 fmf_dgemm : 0.828268E-01 0.318565E-02 m_diagonalize : 0.554791E-03 0.213381E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.166274E+00 0.639515E-02 local pseudopotentials : 0.786066E-03 0.302333E-04 non-local pseudopotentials : 0.223190E+00 0.858422E-02 hartree potentials : 0.692248E-02 0.266249E-03 ion-ion interaction : 0.241399E-02 0.928457E-04 structure factors : 0.162625E-02 0.625481E-04 phase factors : 0.810523E-05 0.311740E-06 masking and packing : 0.183547E+00 0.705949E-02 queue fft : 0.120670E+01 0.464116E-01 queue fft (serial) : 0.308605E+00 0.118694E-01 queue fft (message passing): 0.882877E+00 0.339568E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Aug 9 16:36:15 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -20.41364254 -7.1D-05 0.00004 0.00004 0.00605 0.01048 7.8 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.89109 -0.00004 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was 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 Aug 9 16:36:15 2010 <<< ================ input data ======================== input psi filename:./perm/s2-pspw-energy.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: S core charge: 6.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.843 0.955 0.955 total charge: 0.000 atomic composition: S : 2 number of electrons: spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 30.000 fft= 50x 50x 50( 31335 waves 5222 per task) wavefnc cutoff= 15.000 fft= 50x 50x 50( 11060 waves 1843 per task) ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Mon Aug 9 16:36:16 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041364255E+02 -0.29832E-07 0.43828E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Aug 9 16:36:16 2010 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 5.00000 (real space) total energy : -0.2041364255E+02 ( -0.10207E+02/ion) total orbital energy: -0.4941434395E+01 ( -0.41179E+00/electron) hartree energy : 0.1678445692E+02 ( 0.13987E+01/electron) exc-corr energy : -0.4318701736E+01 ( -0.35989E+00/electron) ion-ion energy : -0.1472877340E-01 ( -0.73644E-02/ion) kinetic (planewave) : 0.7524217996E+01 ( 0.62702E+00/electron) V_local (planewave) : -0.4501141403E+02 ( -0.37510E+01/electron) V_nl (planewave) : 0.4622527065E+01 ( 0.38521E+00/electron) V_Coul (planewave) : 0.3356891385E+02 ( 0.27974E+01/electron) V_xc. (planewave) : -0.5645679279E+01 ( -0.47047E+00/electron) Virial Coefficient : -0.1656737271E+01 orbital energies: -0.2005507E+00 ( -5.457eV) -0.2005507E+00 ( -5.457eV) -0.3288964E+00 ( -8.950eV) -0.2985357E+00 ( -8.124eV) -0.3288964E+00 ( -8.950eV) -0.2985358E+00 ( -8.124eV) -0.3580890E+00 ( -9.744eV) -0.3351667E+00 ( -9.120eV) -0.5637092E+00 ( -15.339eV) -0.5251200E+00 ( -14.289eV) -0.7631729E+00 ( -20.767eV) -0.7402109E+00 ( -20.142eV) Total PSPW energy : -0.2041364255E+02 === Spin Contamination === = 2.00000000000000 = 2.00296125452443 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0000 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0000 Debye output psi filename:./perm/s2-pspw-energy.movecs == Timing == cputime in seconds prologue : 0.667962E+00 main loop : 0.199107E+00 epilogue : 0.190500E+00 total : 0.105757E+01 cputime/step: 0.497767E-01 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.983023E-02 0.245756E-02 dot products : 0.658119E-02 0.164530E-02 geodesic : 0.705981E-02 0.176495E-02 ffm_dgemm : 0.113416E-02 0.283540E-03 fmf_dgemm : 0.645065E-02 0.161266E-02 m_diagonalize : 0.106095E-03 0.265238E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.243809E-01 0.609523E-02 local pseudopotentials : 0.214815E-03 0.537038E-04 non-local pseudopotentials : 0.100958E-01 0.252396E-02 hartree potentials : 0.788212E-03 0.197053E-03 ion-ion interaction : 0.258207E-03 0.645518E-04 structure factors : 0.503778E-03 0.125945E-03 phase factors : 0.786681E-05 0.196670E-05 masking and packing : 0.218137E-01 0.545341E-02 queue fft : 0.110574E+00 0.276434E-01 queue fft (serial) : 0.531283E-01 0.132821E-01 queue fft (message passing): 0.552162E-01 0.138041E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Aug 9 16:36:17 2010 <<< Line search: step= 1.00 grad=-3.8D-09 hess=-6.2D-09 energy= -20.413643 mode=accept new step= 1.00 predicted energy= -20.413643 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 -0.94557591 2 S 16.0000 0.00000000 0.00000000 0.94557591 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 71.6332632931 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name D4h Group number 28 Group order 16 No. of unique centers 1 Symmetry unique atoms 1 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was 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 Aug 9 16:36:17 2010 <<< ================ input data ======================== input psi filename:./perm/s2-pspw-energy.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: S core charge: 6.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.843 0.955 0.955 total charge: 0.000 atomic composition: S : 2 number of electrons: spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 30.000 fft= 50x 50x 50( 31335 waves 5222 per task) wavefnc cutoff= 15.000 fft= 50x 50x 50( 11060 waves 1843 per task) ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Mon Aug 9 16:36:17 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041364256E+02 -0.12819E-07 0.65161E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Aug 9 16:36:17 2010 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 5.00000 (real space) total energy : -0.2041364256E+02 ( -0.10207E+02/ion) total orbital energy: -0.4941470185E+01 ( -0.41179E+00/electron) hartree energy : 0.1678442005E+02 ( 0.13987E+01/electron) exc-corr energy : -0.4318698297E+01 ( -0.35989E+00/electron) ion-ion energy : -0.1472877340E-01 ( -0.73644E-02/ion) kinetic (planewave) : 0.7524204595E+01 ( 0.62702E+00/electron) V_local (planewave) : -0.4501136349E+02 ( -0.37509E+01/electron) V_nl (planewave) : 0.4622523346E+01 ( 0.38521E+00/electron) V_Coul (planewave) : 0.3356884011E+02 ( 0.27974E+01/electron) V_xc. (planewave) : -0.5645674746E+01 ( -0.47047E+00/electron) Virial Coefficient : -0.1656743198E+01 orbital energies: -0.2005521E+00 ( -5.457eV) -0.2005521E+00 ( -5.457eV) -0.3288997E+00 ( -8.950eV) -0.2985391E+00 ( -8.124eV) -0.3288997E+00 ( -8.950eV) -0.2985392E+00 ( -8.124eV) -0.3580914E+00 ( -9.744eV) -0.3351687E+00 ( -9.120eV) -0.5637103E+00 ( -15.339eV) -0.5251211E+00 ( -14.289eV) -0.7631793E+00 ( -20.767eV) -0.7402175E+00 ( -20.143eV) Total PSPW energy : -0.2041364256E+02 === Spin Contamination === = 2.00000000000000 = 2.00296125582075 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0000 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0000 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 S ( 0.00000 0.00001 0.00020 ) 2 S ( 0.00000 -0.00001 -0.00020 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.287703E-03 |F|/nion = 0.143852E-03 max|Fatom|= 0.203437E-03 ( 0.010eV/Angstrom) output psi filename:./perm/s2-pspw-energy.movecs == Timing == cputime in seconds prologue : 0.378664E+00 main loop : 0.189371E+00 epilogue : 0.166485E+00 total : 0.734520E+00 cputime/step: 0.473427E-01 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.993704E-02 0.248426E-02 dot products : 0.882381E-02 0.220595E-02 geodesic : 0.707984E-02 0.176996E-02 ffm_dgemm : 0.111580E-02 0.278951E-03 fmf_dgemm : 0.641560E-02 0.160390E-02 m_diagonalize : 0.113009E-03 0.282524E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.244567E-01 0.611418E-02 local pseudopotentials : 0.560045E-03 0.140011E-03 non-local pseudopotentials : 0.128038E-01 0.320095E-02 hartree potentials : 0.800133E-03 0.200033E-03 ion-ion interaction : 0.813961E-03 0.203490E-03 structure factors : 0.721214E-03 0.180304E-03 phase factors : 0.691314E-05 0.172828E-05 masking and packing : 0.204079E-01 0.510199E-02 queue fft : 0.977557E-01 0.244389E-01 queue fft (serial) : 0.462675E-01 0.115669E-01 queue fft (message passing): 0.493447E-01 0.123362E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Aug 9 16:36:17 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -20.41364256 -2.3D-08 0.00020 0.00020 0.00003 0.00005 9.7 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.89115 0.00020 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -20.41364256 -2.3D-08 0.00020 0.00020 0.00003 0.00005 9.7 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.89115 0.00020 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 -0.94557591 2 S 16.0000 0.00000000 0.00000000 0.94557591 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 71.6332632931 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name D4h Group number 28 Group order 16 No. of unique centers 1 Symmetry unique atoms 1 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.89115 0.01115 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 S | 1 S | 3.57376 | 1.89115 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Task times cpu: 4.2s wall: 9.7s 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 ACKNOWLEDGEMENT --------------- Please use the following acknowledgement where appropriate for results obtained with NWChem: High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. CITATION -------- Please use the following citation when publishing results obtained with NWChem: E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. Total times cpu: 4.2s wall: 9.7s 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 236 10 current total bytes 0 0 maximum total bytes 16718008 1403992 maximum total K-bytes 16719 1404 maximum total M-bytes 17 2