argument 1 = example2a.nw argument 2 = -np argument 3 = 6 ============================== echo of input deck ============================== title "B12 LDA/20Ry - constant energy annealing example" echo start b12.anneal1 scratch_dir ./scratch permanent_dir ./perm charge 0 #### icosahedral structure #### geometry B 1.06848703 -1.06977718 -0.27191204 B -0.41738004 -1.54046760 0.30786278 B 1.54044867 0.41755176 0.31097113 B -1.53464475 -0.41595403 -0.30802728 B 0.41455946 1.53816406 -0.30497372 B -1.06506013 1.06638042 0.26996858 B 0.69163266 -0.69066193 1.27228704 B -0.26229140 -0.90393650 -1.22051191 B 0.89747884 0.25958856 -1.21386685 B -0.69798902 0.69567491 -1.28227908 B 0.26356093 0.90344215 1.22217740 B -0.89880225 -0.26000463 1.21830395 end nwpw simulation_cell boundary_conditions aperiodic SC 20.0 end cutoff 10.0 lmbfgs Car-Parrinello fake_mass 500.0 time_step 5.0 loop 10 100 scaling 1.0 2.0 emotion_filename b12.00.emotion xyz_filename b12.00.xyz end end task pspw energy set cpmd:init_velocities_temperature 300.0 task pspw car-parrinello unset cpmd:init_velocities_temperature task pspw car-parrinello task pspw car-parrinello task pspw energy task pspw car-parrinello nwpw Car-Parrinello scaling 0.99 0.99 emotion_filename b12.01.emotion xyz_filename b12.01.xyz end end task pspw energy task pspw car-parrinello task pspw car-parrinello task pspw car-parrinello ================================================================================ 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. Neither the United States Government nor the United States Department of Energy, nor Battelle, nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. LIMITED USE ----------- This software (including any documentation) is being made available to you for your internal use only, solely for use in performance of work directly for the U.S. Federal Government or work under contracts with the U.S. Department of Energy or other U.S. Federal Government agencies. This software is a version which has not yet been evaluated and cleared for commercialization. Adherence to this notice may be necessary for the author, Battelle Memorial Institute, to successfully assert copyright in and commercialize this software. 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 = Tue Aug 10 13:17:33 2010 compiled = Wed_Jul_21_12:26:22_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = example2a.nw prefix = b12.anneal1. data base = ./perm/b12.anneal1.db status = startup 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 NWChem Input Module ------------------- B12 LDA/20Ry - constant energy annealing example ------------------------------------------------ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C1 symmetry detected ------ auto-z ------ autoz: excessive number of variables 570 30 AUTOZ failed to generate good internal coordinates. Cartesian coordinates will be used in optimizations. Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.93634237 0.06557939 -1.21613577 2 B 5.0000 0.95132923 -1.29269506 -0.25678433 3 B 5.0000 0.63268543 1.45622156 -0.35094518 4 B 5.0000 -0.62913960 -1.45053548 0.35094623 5 B 5.0000 -0.94926117 1.28937441 0.25929531 6 B 5.0000 -0.93407148 -0.06545737 1.21145744 7 B 5.0000 1.56679175 0.19349581 0.28601914 8 B 5.0000 -0.37990653 -0.91649189 -1.17951725 9 B 5.0000 -0.56767363 0.71479184 -1.23010020 10 B 5.0000 -1.57925546 -0.19597576 -0.28798885 11 B 5.0000 0.38187035 0.91728639 1.17989423 12 B 5.0000 0.57028874 -0.71559385 1.23385923 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 412.2264810027 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 12 geometry B 0.93634237 0.06557939 -1.21613577 B 0.95132923 -1.29269506 -0.25678433 B 0.63268543 1.45622156 -0.35094518 B -0.62913960 -1.45053548 0.35094623 B -0.94926117 1.28937441 0.25929531 B -0.93407148 -0.06545737 1.21145744 B 1.56679175 0.19349581 0.28601914 B -0.37990653 -0.91649189 -1.17951725 B -0.56767363 0.71479184 -1.23010020 B -1.57925546 -0.19597576 -0.28798885 B 0.38187035 0.91728639 1.17989423 B 0.57028874 -0.71559385 1.23385923 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 B | 1 B | 3.14257 | 1.66298 3 B | 1 B | 3.14777 | 1.66573 4 B | 2 B | 3.21372 | 1.70063 5 B | 3 B | 3.21963 | 1.70376 6 B | 4 B | 3.13484 | 1.65889 6 B | 5 B | 3.12943 | 1.65602 7 B | 1 B | 3.08801 | 1.63410 7 B | 2 B | 3.20819 | 1.69770 7 B | 3 B | 3.20293 | 1.69492 8 B | 1 B | 3.10417 | 1.64266 8 B | 2 B | 3.14238 | 1.66288 8 B | 4 B | 3.09917 | 1.64001 9 B | 1 B | 3.09577 | 1.63821 9 B | 3 B | 3.14143 | 1.66238 9 B | 5 B | 3.10172 | 1.64136 9 B | 8 B | 3.10451 | 1.64283 10 B | 4 B | 3.20969 | 1.69849 10 B | 5 B | 3.21957 | 1.70372 10 B | 6 B | 3.09456 | 1.63757 10 B | 8 B | 3.13513 | 1.65904 10 B | 9 B | 3.12826 | 1.65541 11 B | 3 B | 3.10331 | 1.64220 11 B | 5 B | 3.13823 | 1.66068 11 B | 6 B | 3.10427 | 1.64271 11 B | 7 B | 3.12058 | 1.65134 12 B | 2 B | 3.10528 | 1.64325 12 B | 4 B | 3.13848 | 1.66081 12 B | 6 B | 3.09724 | 1.63899 12 B | 7 B | 3.11539 | 1.64859 12 B | 11 B | 3.10784 | 1.64460 ------------------------------------------------------------------------------ number of included internuclear distances: 30 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 B | 1 B | 3 B | 112.57 2 B | 1 B | 7 B | 61.98 1 B | 8 B | 2 B | 60.41 2 B | 1 B | 9 B | 109.69 3 B | 1 B | 7 B | 61.80 3 B | 1 B | 8 B | 109.97 1 B | 9 B | 3 B | 60.61 7 B | 1 B | 8 B | 109.60 7 B | 1 B | 9 B | 109.33 8 B | 1 B | 9 B | 60.10 1 B | 2 B | 4 B | 105.88 2 B | 1 B | 7 B | 61.98 2 B | 8 B | 1 B | 60.41 1 B | 2 B | 12 B | 103.55 4 B | 2 B | 7 B | 107.69 2 B | 8 B | 4 B | 61.98 2 B | 12 B | 4 B | 61.95 7 B | 2 B | 8 B | 105.64 2 B | 12 B | 7 B | 62.09 8 B | 2 B | 12 B | 103.79 1 B | 3 B | 5 B | 105.88 3 B | 1 B | 7 B | 61.80 3 B | 9 B | 1 B | 60.61 1 B | 3 B | 11 B | 103.77 5 B | 3 B | 7 B | 107.71 3 B | 9 B | 5 B | 62.09 3 B | 11 B | 5 B | 62.10 7 B | 3 B | 9 B | 105.33 3 B | 11 B | 7 B | 61.94 9 B | 3 B | 11 B | 103.67 2 B | 4 B | 6 B | 106.18 4 B | 8 B | 2 B | 61.98 2 B | 4 B | 10 B | 108.47 4 B | 12 B | 2 B | 61.95 6 B | 4 B | 8 B | 103.89 4 B | 6 B | 10 B | 62.02 4 B | 6 B | 12 B | 60.47 4 B | 8 B | 10 B | 61.97 8 B | 4 B | 12 B | 104.02 10 B | 4 B | 12 B | 106.09 3 B | 5 B | 6 B | 106.11 5 B | 9 B | 3 B | 62.09 3 B | 5 B | 10 B | 108.28 5 B | 11 B | 3 B | 62.10 6 B | 5 B | 9 B | 103.49 5 B | 6 B | 10 B | 62.30 5 B | 6 B | 11 B | 60.45 5 B | 9 B | 10 B | 62.23 9 B | 5 B | 11 B | 103.78 10 B | 5 B | 11 B | 106.21 4 B | 6 B | 5 B | 112.74 4 B | 6 B | 10 B | 62.02 4 B | 6 B | 11 B | 110.02 4 B | 6 B | 12 B | 60.47 5 B | 6 B | 10 B | 62.30 5 B | 6 B | 11 B | 60.45 5 B | 6 B | 12 B | 109.93 10 B | 6 B | 11 B | 110.22 10 B | 6 B | 12 B | 110.03 11 B | 6 B | 12 B | 60.15 7 B | 1 B | 2 B | 61.98 7 B | 1 B | 3 B | 61.80 1 B | 7 B | 11 B | 104.78 1 B | 7 B | 12 B | 104.60 2 B | 7 B | 3 B | 109.40 2 B | 7 B | 11 B | 107.26 7 B | 12 B | 2 B | 62.09 7 B | 11 B | 3 B | 61.94 3 B | 7 B | 12 B | 107.08 7 B | 12 B | 11 B | 60.19 1 B | 8 B | 2 B | 60.41 1 B | 8 B | 4 B | 109.71 8 B | 1 B | 9 B | 60.10 1 B | 8 B | 10 B | 109.37 2 B | 8 B | 4 B | 61.98 2 B | 8 B | 9 B | 109.47 2 B | 8 B | 10 B | 112.26 4 B | 8 B | 9 B | 109.55 4 B | 8 B | 10 B | 61.97 8 B | 9 B | 10 B | 60.40 1 B | 9 B | 3 B | 60.61 1 B | 9 B | 5 B | 110.15 9 B | 1 B | 8 B | 60.10 1 B | 9 B | 10 B | 109.76 3 B | 9 B | 5 B | 62.09 3 B | 9 B | 8 B | 110.12 3 B | 9 B | 10 B | 112.68 5 B | 9 B | 8 B | 110.26 5 B | 9 B | 10 B | 62.23 8 B | 9 B | 10 B | 60.40 4 B | 10 B | 5 B | 108.44 10 B | 6 B | 4 B | 62.02 10 B | 8 B | 4 B | 61.97 4 B | 10 B | 9 B | 106.18 10 B | 6 B | 5 B | 62.30 5 B | 10 B | 8 B | 106.50 10 B | 9 B | 5 B | 62.23 6 B | 10 B | 8 B | 104.00 6 B | 10 B | 9 B | 103.68 10 B | 9 B | 8 B | 60.40 3 B | 11 B | 5 B | 62.10 3 B | 11 B | 6 B | 109.67 3 B | 11 B | 7 B | 61.94 3 B | 11 B | 12 B | 109.81 11 B | 6 B | 5 B | 60.45 5 B | 11 B | 7 B | 111.92 5 B | 11 B | 12 B | 109.42 6 B | 11 B | 7 B | 108.84 11 B | 6 B | 12 B | 60.15 11 B | 12 B | 7 B | 60.19 2 B | 12 B | 4 B | 61.95 2 B | 12 B | 6 B | 109.86 2 B | 12 B | 7 B | 62.09 2 B | 12 B | 11 B | 110.21 12 B | 6 B | 4 B | 60.47 4 B | 12 B | 7 B | 112.02 4 B | 12 B | 11 B | 109.83 6 B | 12 B | 7 B | 109.16 12 B | 6 B | 11 B | 60.15 7 B | 12 B | 11 B | 60.19 ------------------------------------------------------------------------------ number of included internuclear angles: 120 ============================================================================== **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:17:33 2010 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> Generating 1d pseudopotential for B Generated formatted_filename: ./perm/B.vpp random planewave guess, initial psi: b12.anneal1.movecs - spin, nalpha, nbeta: 1 18 0 input psi filename:./perm/b12.anneal1.movecs Warning - Gram-Schmidt being performed on psi: 18.0000000000000 11.1572601654313 18.0000000000000 6.84273983456871 number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 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= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 13:17:36 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.3215007695E+02 -0.40801E+00 0.23059E+01 - 10 steepest descent iterations performed 20 -0.3334993740E+02 -0.37586E-01 0.26018E-01 - 10 steepest descent iterations performed 30 -0.3351000403E+02 -0.46227E-02 0.57103E-02 40 -0.3353226131E+02 -0.14466E-02 0.95592E-03 50 -0.3353921816E+02 -0.48997E-03 0.43605E-03 60 -0.3354442679E+02 -0.42487E-03 0.80523E-03 70 -0.3354781174E+02 -0.25912E-03 0.43509E-03 80 -0.3355038321E+02 -0.16074E-03 0.55626E-03 90 -0.3355108418E+02 -0.36283E-04 0.56190E-04 100 -0.3355132411E+02 -0.13782E-04 0.31035E-04 110 -0.3355143278E+02 -0.11090E-04 0.11212E-04 120 -0.3355151241E+02 -0.34512E-05 0.17792E-04 130 -0.3355152630E+02 -0.10113E-05 0.10505E-05 140 -0.3355153402E+02 -0.52397E-06 0.10096E-05 150 -0.3355153757E+02 -0.30786E-06 0.67058E-06 160 -0.3355153955E+02 -0.78975E-07 0.28623E-06 170 -0.3355153962E+02 -0.67811E-07 0.69489E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 13:18:05 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3355153962E+02 ( -0.27960E+01/ion) total orbital energy: -0.1557197481E+02 ( -0.86511E+00/electron) hartree energy : 0.1703017803E+03 ( 0.94612E+01/electron) exc-corr energy : -0.1279111778E+02 ( -0.71062E+00/electron) ion-ion energy : 0.1484015332E+03 ( 0.12367E+02/ion) kinetic (planewave) : 0.2384360112E+02 ( 0.13246E+01/electron) V_local (planewave) : -0.3632504281E+03 ( -0.20181E+02/electron) V_nl (planewave) : -0.5690825993E-01 ( -0.31616E-02/electron) V_Coul (planewave) : 0.3406035606E+03 ( 0.18922E+02/electron) V_xc. (planewave) : -0.1671180009E+02 ( -0.92843E+00/electron) Virial Coefficient : -0.1653088212E+01 orbital energies: -0.1505188E+00 ( -4.096eV) -0.2463638E+00 ( -6.704eV) -0.2469362E+00 ( -6.720eV) -0.2503025E+00 ( -6.811eV) -0.3375542E+00 ( -9.185eV) -0.3423686E+00 ( -9.316eV) -0.3431299E+00 ( -9.337eV) -0.3439628E+00 ( -9.360eV) -0.3763256E+00 ( -10.240eV) -0.4658973E+00 ( -12.678eV) -0.4669827E+00 ( -12.707eV) -0.4776210E+00 ( -12.997eV) -0.4781013E+00 ( -13.010eV) -0.4804031E+00 ( -13.073eV) -0.6477701E+00 ( -17.627eV) -0.6521412E+00 ( -17.746eV) -0.6528729E+00 ( -17.766eV) -0.8267354E+00 ( -22.497eV) Total PSPW energy : -0.3355153962E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( -0.0002, 0.0001, -0.0002 ) spin down ( -0.0002, 0.0001, -0.0002 ) total ( -0.0002, 0.0001, -0.0002 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0009, -0.0008, -0.0003 ) == Crystal Dipole == mu = ( -0.0256, -0.0328, -0.0017 ) au |mu| = 0.0416 au, 0.1058 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0060, -0.0033, 0.0083 ) au |mu| = 0.0108 au, 0.0274 Debye output psi filename:./perm/b12.anneal1.movecs == Timing == cputime in seconds prologue : 0.271071E+01 main loop : 0.297922E+02 epilogue : 0.166015E+00 total : 0.326690E+02 cputime/step: 0.756148E-01 ( 394 evalulations, 161 linesearches) Time spent doing total step FFTs : 0.656202E+01 0.166549E-01 dot products : 0.519071E+01 0.131744E-01 geodesic : 0.498489E+01 0.126520E-01 ffm_dgemm : 0.358104E+00 0.908893E-03 fmf_dgemm : 0.148837E+01 0.377760E-02 m_diagonalize : 0.140978E-01 0.357812E-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 : 0.493096E+00 0.125151E-02 local pseudopotentials : 0.428131E-01 0.108663E-03 non-local pseudopotentials : 0.316916E+01 0.804356E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.481699E-01 0.122259E-03 phase factors : 0.312318E-04 0.792686E-07 masking and packing : 0.187882E+01 0.476858E-02 queue fft : 0.124955E+02 0.317144E-01 queue fft (serial) : 0.696356E+01 0.176740E-01 queue fft (message passing): 0.535469E+01 0.135906E-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 Tue Aug 10 13:18:05 2010 <<< Task times cpu: 26.8s wall: 32.7s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:18:06 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs Generated initial wavefunctions velocities: b12.anneal1.vmovecs input vpsi filename:./perm/b12.anneal1.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( 1.76943 0.12393 -2.29816 ) - atomic mass= 11.009 2 B ( 1.79775 -2.44284 -0.48525 ) - atomic mass= 11.009 3 B ( 1.19560 2.75186 -0.66319 ) - atomic mass= 11.009 4 B ( -1.18890 -2.74111 0.66319 ) - atomic mass= 11.009 5 B ( -1.79384 2.43656 0.49000 ) - atomic mass= 11.009 6 B ( -1.76514 -0.12370 2.28932 ) - atomic mass= 11.009 7 B ( 2.96081 0.36565 0.54050 ) - atomic mass= 11.009 8 B ( -0.71792 -1.73192 -2.22896 ) - atomic mass= 11.009 9 B ( -1.07275 1.35076 -2.32455 ) - atomic mass= 11.009 10 B ( -2.98436 -0.37034 -0.54422 ) - atomic mass= 11.009 11 B ( 0.72163 1.73342 2.22968 ) - atomic mass= 11.009 12 B ( 1.07769 -1.35228 2.33166 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( 0.00019 0.00000 0.00005 ) 2 B ( -0.00076 0.00018 0.00052 ) 3 B ( -0.00019 -0.00053 0.00002 ) 4 B ( -0.00032 -0.00026 0.00020 ) 5 B ( 0.00037 -0.00057 -0.00034 ) 6 B ( 0.00001 0.00049 0.00050 ) 7 B ( -0.00060 0.00048 -0.00040 ) 8 B ( 0.00062 -0.00026 -0.00068 ) 9 B ( 0.00011 0.00064 0.00009 ) 10 B ( 0.00007 0.00032 -0.00040 ) 11 B ( -0.00018 -0.00025 0.00046 ) 12 B ( 0.00068 -0.00023 -0.00002 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: 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 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.20000E+01 (ion) maximum iterations = 1000 ( 10 inner 100 outer ) initial kinetic energy: 0.00000E+00 (psi) 0.14251E-01 (ion) 0.53229E-35 (c.o.m.) after scaling: 0.00000E+00 (psi) 0.57002E-01 (ion) increased energy: 0.00000E+00 (psi) 0.42752E-01 (ion) Constant Energy Simulation ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 13:18:07 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3349450831E+02 -0.3354839344E+02 0.51574E-02 0.48728E-01 1109.61 20 -0.3349450550E+02 -0.3354360039E+02 0.40837E-02 0.45011E-01 1055.67 30 -0.3349450468E+02 -0.3353669913E+02 0.43215E-02 0.37873E-01 992.73 40 -0.3349450417E+02 -0.3352896925E+02 0.41901E-02 0.30275E-01 924.73 50 -0.3349450339E+02 -0.3352130807E+02 0.42863E-02 0.22518E-01 850.24 60 -0.3349450276E+02 -0.3351490139E+02 0.41813E-02 0.16217E-01 776.13 70 -0.3349450269E+02 -0.3351089955E+02 0.44295E-02 0.11967E-01 707.43 80 -0.3349450293E+02 -0.3350969442E+02 0.52686E-02 0.99229E-02 647.78 90 -0.3349450355E+02 -0.3351080053E+02 0.61736E-02 0.10123E-01 599.42 100 -0.3349450410E+02 -0.3351305500E+02 0.64866E-02 0.12064E-01 563.15 110 -0.3349450403E+02 -0.3351594989E+02 0.64722E-02 0.14974E-01 538.24 120 -0.3349450430E+02 -0.3351945457E+02 0.66613E-02 0.18289E-01 522.95 130 -0.3349450399E+02 -0.3352363062E+02 0.76565E-02 0.21470E-01 515.31 140 -0.3349450587E+02 -0.3352823432E+02 0.99081E-02 0.23820E-01 512.86 150 -0.3349450757E+02 -0.3353078494E+02 0.11244E-01 0.25033E-01 513.21 160 -0.3349450706E+02 -0.3352960782E+02 0.10249E-01 0.24852E-01 514.05 170 -0.3349450501E+02 -0.3352554282E+02 0.74515E-02 0.23586E-01 513.84 180 -0.3349450344E+02 -0.3352145171E+02 0.53221E-02 0.21626E-01 511.66 190 -0.3349450486E+02 -0.3351944876E+02 0.55228E-02 0.19421E-01 507.37 200 -0.3349450600E+02 -0.3351812644E+02 0.62377E-02 0.17383E-01 501.27 210 -0.3349450480E+02 -0.3351589009E+02 0.54533E-02 0.15932E-01 493.99 220 -0.3349450240E+02 -0.3351460945E+02 0.45597E-02 0.15547E-01 486.52 230 -0.3349450391E+02 -0.3351690147E+02 0.60813E-02 0.16316E-01 479.93 240 -0.3349450629E+02 -0.3352103918E+02 0.86605E-02 0.17872E-01 474.97 250 -0.3349450718E+02 -0.3352360132E+02 0.94051E-02 0.19689E-01 471.89 260 -0.3349450592E+02 -0.3352369645E+02 0.78641E-02 0.21326E-01 470.43 270 -0.3349450454E+02 -0.3352310275E+02 0.59911E-02 0.22607E-01 470.21 280 -0.3349450506E+02 -0.3352378137E+02 0.56051E-02 0.23671E-01 470.86 290 -0.3349450557E+02 -0.3352531469E+02 0.62165E-02 0.24593E-01 472.17 300 -0.3349450481E+02 -0.3352652772E+02 0.65302E-02 0.25493E-01 474.04 310 -0.3349450455E+02 -0.3352801314E+02 0.71393E-02 0.26369E-01 476.37 320 -0.3349450541E+02 -0.3352983174E+02 0.80486E-02 0.27278E-01 479.15 330 -0.3349450637E+02 -0.3353083294E+02 0.81013E-02 0.28225E-01 482.36 340 -0.3349450497E+02 -0.3353033305E+02 0.69135E-02 0.28915E-01 485.89 350 -0.3349450457E+02 -0.3352990278E+02 0.59909E-02 0.29407E-01 489.57 360 -0.3349450676E+02 -0.3353012855E+02 0.62722E-02 0.29350E-01 493.17 370 -0.3349450718E+02 -0.3352922121E+02 0.63817E-02 0.28332E-01 496.27 380 -0.3349450564E+02 -0.3352640704E+02 0.59760E-02 0.25925E-01 498.23 390 -0.3349450477E+02 -0.3352354771E+02 0.63354E-02 0.22708E-01 498.51 400 -0.3349450581E+02 -0.3352178718E+02 0.75483E-02 0.19733E-01 497.10 410 -0.3349450584E+02 -0.3352060415E+02 0.84008E-02 0.17697E-01 494.50 420 -0.3349450496E+02 -0.3351998686E+02 0.87148E-02 0.16767E-01 491.30 430 -0.3349450507E+02 -0.3352083955E+02 0.94106E-02 0.16924E-01 488.09 440 -0.3349450609E+02 -0.3352321012E+02 0.10843E-01 0.17862E-01 485.33 450 -0.3349450656E+02 -0.3352541101E+02 0.11837E-01 0.19067E-01 483.21 460 -0.3349450674E+02 -0.3352616493E+02 0.11418E-01 0.20240E-01 481.74 470 -0.3349450560E+02 -0.3352588413E+02 0.10439E-01 0.20939E-01 480.75 480 -0.3349450682E+02 -0.3352572079E+02 0.10221E-01 0.20993E-01 479.96 490 -0.3349450704E+02 -0.3352537691E+02 0.10504E-01 0.20366E-01 479.06 500 -0.3349450654E+02 -0.3352345809E+02 0.96211E-02 0.19330E-01 477.83 510 -0.3349450576E+02 -0.3352070592E+02 0.82393E-02 0.17961E-01 476.14 520 -0.3349450533E+02 -0.3351851417E+02 0.73094E-02 0.16699E-01 473.96 530 -0.3349450476E+02 -0.3351748045E+02 0.71551E-02 0.15821E-01 471.45 540 -0.3349450525E+02 -0.3351814030E+02 0.82192E-02 0.15416E-01 468.79 550 -0.3349450704E+02 -0.3351970829E+02 0.96994E-02 0.15502E-01 466.17 560 -0.3349450604E+02 -0.3352058400E+02 0.98077E-02 0.16270E-01 463.82 570 -0.3349450558E+02 -0.3352129525E+02 0.88456E-02 0.17944E-01 462.00 580 -0.3349450595E+02 -0.3352246441E+02 0.76001E-02 0.20358E-01 461.02 590 -0.3349450567E+02 -0.3352378961E+02 0.64838E-02 0.22800E-01 460.96 600 -0.3349450541E+02 -0.3352563550E+02 0.64363E-02 0.24694E-01 461.66 610 -0.3349450615E+02 -0.3352759591E+02 0.72239E-02 0.25866E-01 462.85 620 -0.3349450687E+02 -0.3352845555E+02 0.78615E-02 0.26087E-01 464.24 630 -0.3349450538E+02 -0.3352821490E+02 0.80029E-02 0.25707E-01 465.53 640 -0.3349450530E+02 -0.3352936966E+02 0.10234E-01 0.24630E-01 466.53 650 -0.3349450884E+02 -0.3353165383E+02 0.13845E-01 0.23300E-01 467.10 660 -0.3349450988E+02 -0.3353029229E+02 0.14357E-01 0.21426E-01 467.14 670 -0.3349450650E+02 -0.3352457065E+02 0.10608E-01 0.19456E-01 466.56 680 -0.3349450381E+02 -0.3351947770E+02 0.72760E-02 0.17698E-01 465.41 690 -0.3349450369E+02 -0.3351865727E+02 0.73528E-02 0.16801E-01 463.89 700 -0.3349450746E+02 -0.3352200955E+02 0.10809E-01 0.16693E-01 462.28 710 -0.3349450873E+02 -0.3352463018E+02 0.12942E-01 0.17180E-01 460.79 720 -0.3349450839E+02 -0.3352433204E+02 0.11829E-01 0.17994E-01 459.55 730 -0.3349450636E+02 -0.3352161659E+02 0.84168E-02 0.18693E-01 458.56 740 -0.3349450388E+02 -0.3351945215E+02 0.57801E-02 0.19168E-01 457.76 750 -0.3349450484E+02 -0.3352112470E+02 0.71858E-02 0.19434E-01 457.08 760 -0.3349450873E+02 -0.3352534022E+02 0.11297E-01 0.19535E-01 456.47 770 -0.3349450952E+02 -0.3352703909E+02 0.13348E-01 0.19181E-01 455.85 780 -0.3349450757E+02 -0.3352503409E+02 0.12537E-01 0.17989E-01 455.03 790 -0.3349450649E+02 -0.3352155941E+02 0.11003E-01 0.16049E-01 453.79 800 -0.3349450589E+02 -0.3351823185E+02 0.96822E-02 0.14044E-01 452.04 810 -0.3349450571E+02 -0.3351656758E+02 0.93416E-02 0.12720E-01 449.90 820 -0.3349450522E+02 -0.3351747230E+02 0.10529E-01 0.12438E-01 447.62 830 -0.3349450704E+02 -0.3352074864E+02 0.13045E-01 0.13196E-01 445.47 840 -0.3349450922E+02 -0.3352377445E+02 0.14535E-01 0.14731E-01 443.68 850 -0.3349450781E+02 -0.3352400976E+02 0.12726E-01 0.16776E-01 442.38 860 -0.3349450545E+02 -0.3352307335E+02 0.93739E-02 0.19194E-01 441.66 870 -0.3349450516E+02 -0.3352377366E+02 0.73915E-02 0.21877E-01 441.58 880 -0.3349450623E+02 -0.3352678360E+02 0.78083E-02 0.24469E-01 442.14 890 -0.3349450762E+02 -0.3353054801E+02 0.95310E-02 0.26509E-01 443.25 900 -0.3349450832E+02 -0.3353289438E+02 0.10956E-01 0.27430E-01 444.66 910 -0.3349450919E+02 -0.3353305591E+02 0.11677E-01 0.26870E-01 446.08 920 -0.3349450928E+02 -0.3353001710E+02 0.10846E-01 0.24662E-01 447.13 930 -0.3349450677E+02 -0.3352357445E+02 0.78070E-02 0.21261E-01 447.50 940 -0.3349450323E+02 -0.3351732043E+02 0.53055E-02 0.17512E-01 447.03 950 -0.3349450450E+02 -0.3351547304E+02 0.65763E-02 0.14392E-01 445.81 960 -0.3349450541E+02 -0.3351725434E+02 0.10129E-01 0.12620E-01 444.08 970 -0.3349450688E+02 -0.3352138770E+02 0.14525E-01 0.12356E-01 442.19 980 -0.3349451020E+02 -0.3352559332E+02 0.17659E-01 0.13424E-01 440.44 990 -0.3349450998E+02 -0.3352609984E+02 0.16069E-01 0.15521E-01 439.08 1000 -0.3349450576E+02 -0.3352359063E+02 0.10910E-01 0.18175E-01 438.25 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 13:21:11 2010 <<< Elapsed time of simulation was 120.944 fs ============= summary of results ================= final position of ions: 1 B ( 2.10013 0.11287 -2.03034 ) - atomic mass= 11.009 2 B ( 1.68712 -2.49532 -0.21074 ) - atomic mass= 11.009 3 B ( 1.42038 2.76823 -0.57857 ) - atomic mass= 11.009 4 B ( -1.59855 -2.62730 0.29507 ) - atomic mass= 11.009 5 B ( -1.51488 2.46784 0.29643 ) - atomic mass= 11.009 6 B ( -2.03926 -0.11269 2.17304 ) - atomic mass= 11.009 7 B ( 2.80817 0.19037 0.85920 ) - atomic mass= 11.009 8 B ( -0.39937 -1.67699 -2.36394 ) - atomic mass= 11.009 9 B ( -0.62049 1.41769 -2.44065 ) - atomic mass= 11.009 10 B ( -2.86866 -0.00486 -0.86444 ) - atomic mass= 11.009 11 B ( 0.45052 1.55829 2.43557 ) - atomic mass= 11.009 12 B ( 0.57488 -1.59815 2.42938 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( -0.00027 0.00002 -0.00006 ) 2 B ( 0.00057 -0.00001 -0.00020 ) 3 B ( 0.00041 -0.00013 0.00014 ) 4 B ( 0.00002 0.00003 0.00000 ) 5 B ( -0.00027 0.00032 -0.00008 ) 6 B ( -0.00023 0.00038 -0.00016 ) 7 B ( -0.00032 -0.00006 0.00039 ) 8 B ( 0.00006 -0.00023 0.00003 ) 9 B ( -0.00019 0.00018 0.00002 ) 10 B ( 0.00021 -0.00004 -0.00018 ) 11 B ( 0.00027 -0.00013 -0.00004 ) 12 B ( -0.00026 -0.00034 0.00014 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3352359063E+02 ( -0.27936E+01/ion) total orbital energy: -0.1560048505E+02 ( -0.86669E+00/electron) hartree energy : 0.1704976005E+03 ( 0.94721E+01/electron) exc-corr energy : -0.1280840249E+02 ( -0.71158E+00/electron) ion-ion energy : 0.1486482864E+03 ( 0.12387E+02/ion) Kinetic energy (elc) : 0.1091022003E-01 ( 0.60612E-03/elc) Kinetic energy (ion) : 0.1817464430E-01 ( 0.15146E-02/ion) final kinetic energy: 0.10910E-01 (psi) 0.18175E-01 (ion) 0.11618E-27 (c.o.m.) Temperature : 0.0 K (elc) Temperature : 438.3 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3352371667E+02 -0.3349450592E+02 Vvariance Evariance: 0.3697856050E-04 0.1818989404E-11 Cv - f*kb/(2*nion) : 0.5066368202E-05 orbital energies: -0.1492602E+00 ( -4.062eV) -0.2394495E+00 ( -6.516eV) -0.2503451E+00 ( -6.812eV) -0.2564030E+00 ( -6.977eV) -0.3324785E+00 ( -9.047eV) -0.3355424E+00 ( -9.131eV) -0.3456007E+00 ( -9.404eV) -0.3562598E+00 ( -9.694eV) -0.3778723E+00 ( -10.283eV) -0.4615419E+00 ( -12.559eV) -0.4675234E+00 ( -12.722eV) -0.4753295E+00 ( -12.934eV) -0.4837805E+00 ( -13.164eV) -0.4858451E+00 ( -13.221eV) -0.6420865E+00 ( -17.472eV) -0.6529916E+00 ( -17.769eV) -0.6601910E+00 ( -17.965eV) -0.8277416E+00 ( -22.524eV) Total PSPW energy : -0.3352359063E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0025, -0.0050, 0.0072 ) spin down ( 0.0025, -0.0050, 0.0072 ) total ( 0.0025, -0.0050, 0.0072 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0022, -0.0053, -0.0014 ) == Crystal Dipole == mu = ( -0.0114, -0.0101, -0.3094 ) au |mu| = 0.3098 au, 0.7874 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0909, 0.1806, -0.2590 ) au |mu| = 0.3285 au, 0.8350 Debye output psi filename:./perm/b12.anneal1.movecs output vpsi filename:./perm/b12.anneal1.vmovecs ===== Calculating pair distribution function ==== frames used: 100 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion g(r) filename: ./perm/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 100 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion creating gr filename:./perm/BB.gr creating hist filename:./perm/BB.hist ===== Calculating velocity auto correlation ==== frames used: 100 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 4950.00000000000 frequency interval (cm-1): 275.976477774143 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm/b12.anneal1.ion_motion filename: ./perm/VEL_CORRELATION s(k) filename: ./perm/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.23519992828369 main loop : 184.628522157669 epilogue : 0.647882938385010 total : 186.511605024338 cputime/step: 0.184628522157669 Time spent doing total step FFTs : 0.168956E+02 0.168956E-01 dot products : 0.152418E+02 0.152418E-01 geodesic : 0.116033E+00 0.116033E-03 ffm_dgemm : 0.183686E+01 0.183686E-02 fmf_dgemm : 0.641403E+00 0.641403E-03 m_diagonalize : 0.879765E-04 0.879765E-07 - 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 : 0.135271E+01 0.135271E-02 local pseudopotentials : 0.108873E+03 0.108873E+00 non-local pseudopotentials : 0.170372E+02 0.170372E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.277244E+00 0.277244E-03 phase factors : 0.136034E-01 0.136034E-04 masking and packing : 0.530944E+01 0.530944E-02 queue fft : 0.342587E+02 0.342587E-01 queue fft (serial) : 0.191391E+02 0.191391E-01 queue fft (message passing): 0.146315E+02 0.146315E-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 Tue Aug 10 13:21:12 2010 <<< Task times cpu: 178.1s wall: 186.5s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:21:12 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs input vpsi filename:./perm/b12.anneal1.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( 2.10013 0.11287 -2.03034 ) - atomic mass= 11.009 2 B ( 1.68712 -2.49532 -0.21074 ) - atomic mass= 11.009 3 B ( 1.42038 2.76823 -0.57857 ) - atomic mass= 11.009 4 B ( -1.59855 -2.62730 0.29507 ) - atomic mass= 11.009 5 B ( -1.51488 2.46784 0.29643 ) - atomic mass= 11.009 6 B ( -2.03926 -0.11269 2.17304 ) - atomic mass= 11.009 7 B ( 2.80817 0.19037 0.85920 ) - atomic mass= 11.009 8 B ( -0.39937 -1.67699 -2.36394 ) - atomic mass= 11.009 9 B ( -0.62049 1.41769 -2.44065 ) - atomic mass= 11.009 10 B ( -2.86866 -0.00486 -0.86444 ) - atomic mass= 11.009 11 B ( 0.45052 1.55829 2.43557 ) - atomic mass= 11.009 12 B ( 0.57488 -1.59815 2.42938 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( -0.00055 0.00004 -0.00012 ) 2 B ( 0.00115 -0.00003 -0.00040 ) 3 B ( 0.00082 -0.00026 0.00027 ) 4 B ( 0.00004 0.00006 0.00001 ) 5 B ( -0.00053 0.00065 -0.00015 ) 6 B ( -0.00046 0.00076 -0.00032 ) 7 B ( -0.00064 -0.00013 0.00078 ) 8 B ( 0.00013 -0.00045 0.00006 ) 9 B ( -0.00038 0.00037 0.00005 ) 10 B ( 0.00041 -0.00008 -0.00037 ) 11 B ( 0.00053 -0.00026 -0.00008 ) 12 B ( -0.00053 -0.00068 0.00029 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: 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 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.20000E+01 (ion) maximum iterations = 1000 ( 10 inner 100 outer ) initial kinetic energy: 0.54551E-02 (psi) 0.18175E-01 (ion) 0.11618E-27 (c.o.m.) after scaling: 0.54551E-02 (psi) 0.72699E-01 (ion) increased energy: 0.00000E+00 (psi) 0.54524E-01 (ion) Constant Energy Simulation ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 13:21:13 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3343997234E+02 -0.3352378688E+02 0.11184E-01 0.72631E-01 1530.46 20 -0.3343997360E+02 -0.3352441957E+02 0.11434E-01 0.73012E-01 1537.33 30 -0.3343997473E+02 -0.3352364919E+02 0.14173E-01 0.69502E-01 1524.89 40 -0.3343997619E+02 -0.3351992549E+02 0.16759E-01 0.63190E-01 1493.56 50 -0.3343997628E+02 -0.3351110145E+02 0.16829E-01 0.54296E-01 1441.84 60 -0.3343997198E+02 -0.3349695153E+02 0.12234E-01 0.44745E-01 1374.68 70 -0.3343996630E+02 -0.3348430044E+02 0.78477E-02 0.36486E-01 1299.69 80 -0.3343996857E+02 -0.3348072016E+02 0.98215E-02 0.30930E-01 1225.48 90 -0.3343997362E+02 -0.3348366577E+02 0.15312E-01 0.28380E-01 1158.61 100 -0.3343997561E+02 -0.3348572113E+02 0.17767E-01 0.27979E-01 1102.31 110 -0.3343997265E+02 -0.3348447821E+02 0.15859E-01 0.28646E-01 1056.65 120 -0.3343997206E+02 -0.3348373048E+02 0.13817E-01 0.29941E-01 1020.34 130 -0.3343997329E+02 -0.3348439647E+02 0.12648E-01 0.31775E-01 992.10 140 -0.3343997034E+02 -0.3348529928E+02 0.11220E-01 0.34109E-01 971.03 150 -0.3343997050E+02 -0.3349033450E+02 0.13261E-01 0.37103E-01 956.49 160 -0.3343997699E+02 -0.3349866633E+02 0.17836E-01 0.40853E-01 948.22 170 -0.3343997587E+02 -0.3350235309E+02 0.17441E-01 0.44936E-01 945.84 180 -0.3343997366E+02 -0.3350223874E+02 0.13948E-01 0.48317E-01 948.11 190 -0.3343997330E+02 -0.3350148727E+02 0.11152E-01 0.50362E-01 953.11 200 -0.3343997254E+02 -0.3350110737E+02 0.10467E-01 0.50668E-01 958.77 210 -0.3343997361E+02 -0.3350224049E+02 0.12933E-01 0.49334E-01 963.29 220 -0.3343997612E+02 -0.3350350244E+02 0.17265E-01 0.46262E-01 965.21 230 -0.3343997869E+02 -0.3350145281E+02 0.19674E-01 0.41800E-01 963.44 240 -0.3343997610E+02 -0.3349346340E+02 0.16834E-01 0.36653E-01 957.50 250 -0.3343997016E+02 -0.3348304124E+02 0.10850E-01 0.32221E-01 947.96 260 -0.3343996851E+02 -0.3347865706E+02 0.91864E-02 0.29502E-01 936.30 270 -0.3343997486E+02 -0.3348232780E+02 0.13778E-01 0.28575E-01 924.17 280 -0.3343997629E+02 -0.3348635042E+02 0.17602E-01 0.28772E-01 912.72 290 -0.3343997572E+02 -0.3348850000E+02 0.18788E-01 0.29737E-01 902.50 300 -0.3343997648E+02 -0.3348896473E+02 0.17394E-01 0.31595E-01 893.98 310 -0.3343997143E+02 -0.3348826733E+02 0.13768E-01 0.34528E-01 887.65 320 -0.3343997140E+02 -0.3349198819E+02 0.13468E-01 0.38549E-01 884.04 330 -0.3343997593E+02 -0.3350048298E+02 0.17410E-01 0.43097E-01 883.44 340 -0.3343997888E+02 -0.3350794055E+02 0.20763E-01 0.47199E-01 885.58 350 -0.3343997701E+02 -0.3351025042E+02 0.19925E-01 0.50348E-01 889.73 360 -0.3343997272E+02 -0.3350965979E+02 0.16798E-01 0.52889E-01 895.28 370 -0.3343997580E+02 -0.3351130006E+02 0.16178E-01 0.55146E-01 901.88 380 -0.3343997691E+02 -0.3351197824E+02 0.15411E-01 0.56591E-01 909.17 390 -0.3343997294E+02 -0.3351045210E+02 0.13772E-01 0.56707E-01 916.49 400 -0.3343997597E+02 -0.3351120689E+02 0.15729E-01 0.55502E-01 923.12 410 -0.3343998013E+02 -0.3351040380E+02 0.17356E-01 0.53068E-01 928.44 420 -0.3343997489E+02 -0.3350298246E+02 0.13665E-01 0.49343E-01 931.95 430 -0.3343997052E+02 -0.3349554532E+02 0.10786E-01 0.44789E-01 933.23 440 -0.3343997466E+02 -0.3349406696E+02 0.14211E-01 0.39881E-01 932.16 450 -0.3343997908E+02 -0.3349340629E+02 0.18220E-01 0.35208E-01 928.90 460 -0.3343997572E+02 -0.3348792982E+02 0.17051E-01 0.30903E-01 923.72 470 -0.3343997326E+02 -0.3348151674E+02 0.14185E-01 0.27358E-01 917.02 480 -0.3343997281E+02 -0.3347795108E+02 0.13087E-01 0.24892E-01 909.29 490 -0.3343997481E+02 -0.3347768533E+02 0.13770E-01 0.23940E-01 901.16 500 -0.3343997542E+02 -0.3347821100E+02 0.13596E-01 0.24639E-01 893.34 510 -0.3343997351E+02 -0.3347953235E+02 0.12710E-01 0.26849E-01 886.45 520 -0.3343997655E+02 -0.3348316700E+02 0.12882E-01 0.30308E-01 881.03 530 -0.3343997481E+02 -0.3348635887E+02 0.12328E-01 0.34056E-01 877.27 540 -0.3343997509E+02 -0.3349061952E+02 0.13021E-01 0.37623E-01 875.08 550 -0.3343997769E+02 -0.3349572923E+02 0.15037E-01 0.40715E-01 874.25 560 -0.3343997722E+02 -0.3349858331E+02 0.15661E-01 0.42945E-01 874.44 570 -0.3343997662E+02 -0.3349978000E+02 0.15788E-01 0.44015E-01 875.20 580 -0.3343997797E+02 -0.3350060097E+02 0.16188E-01 0.44435E-01 876.18 590 -0.3343997856E+02 -0.3349925579E+02 0.14563E-01 0.44714E-01 877.24 600 -0.3343997326E+02 -0.3349631554E+02 0.11729E-01 0.44613E-01 878.30 610 -0.3343997707E+02 -0.3349789475E+02 0.13614E-01 0.44304E-01 879.24 620 -0.3343997852E+02 -0.3350002830E+02 0.15465E-01 0.44585E-01 880.12 630 -0.3343997515E+02 -0.3350046131E+02 0.14663E-01 0.45823E-01 881.25 640 -0.3343997687E+02 -0.3350310446E+02 0.15618E-01 0.47510E-01 882.86 650 -0.3343997778E+02 -0.3350640906E+02 0.17364E-01 0.49068E-01 884.94 660 -0.3343997752E+02 -0.3350889475E+02 0.18740E-01 0.50177E-01 887.39 670 -0.3343997915E+02 -0.3351126400E+02 0.20397E-01 0.50888E-01 890.04 680 -0.3343998044E+02 -0.3351109300E+02 0.19916E-01 0.51197E-01 892.76 690 -0.3343997611E+02 -0.3350687424E+02 0.15902E-01 0.50996E-01 895.43 700 -0.3343997440E+02 -0.3350442419E+02 0.14404E-01 0.50045E-01 897.83 710 -0.3343997991E+02 -0.3350568823E+02 0.17654E-01 0.48054E-01 899.72 720 -0.3343997840E+02 -0.3350472863E+02 0.19367E-01 0.45383E-01 900.85 730 -0.3343997645E+02 -0.3350229876E+02 0.19014E-01 0.43308E-01 901.24 740 -0.3343997657E+02 -0.3350122883E+02 0.18746E-01 0.42506E-01 901.23 750 -0.3343997945E+02 -0.3350112700E+02 0.18720E-01 0.42427E-01 901.12 760 -0.3343997679E+02 -0.3349914614E+02 0.16964E-01 0.42206E-01 901.00 770 -0.3343997536E+02 -0.3349830893E+02 0.16560E-01 0.41773E-01 900.77 780 -0.3343997973E+02 -0.3350031191E+02 0.19032E-01 0.41300E-01 900.42 790 -0.3343998062E+02 -0.3349979511E+02 0.18787E-01 0.41028E-01 899.99 800 -0.3343997626E+02 -0.3349598056E+02 0.15226E-01 0.40778E-01 899.50 810 -0.3343997754E+02 -0.3349382745E+02 0.13771E-01 0.40079E-01 898.91 820 -0.3343997708E+02 -0.3349277744E+02 0.14216E-01 0.38584E-01 898.05 830 -0.3343997836E+02 -0.3349254421E+02 0.16291E-01 0.36275E-01 896.71 840 -0.3343997949E+02 -0.3349192445E+02 0.18441E-01 0.33504E-01 894.75 850 -0.3343997819E+02 -0.3348946508E+02 0.18487E-01 0.31000E-01 892.17 860 -0.3343997765E+02 -0.3348716101E+02 0.17443E-01 0.29741E-01 889.18 870 -0.3343997718E+02 -0.3348618621E+02 0.15947E-01 0.30262E-01 886.19 880 -0.3343997796E+02 -0.3348706034E+02 0.14676E-01 0.32406E-01 883.62 890 -0.3343997742E+02 -0.3348876759E+02 0.13643E-01 0.35147E-01 881.72 900 -0.3343997753E+02 -0.3349216638E+02 0.14728E-01 0.37461E-01 880.45 910 -0.3343998063E+02 -0.3349675464E+02 0.17408E-01 0.39366E-01 879.69 920 -0.3343997896E+02 -0.3349878347E+02 0.17765E-01 0.41040E-01 879.35 930 -0.3343997842E+02 -0.3350008255E+02 0.17789E-01 0.42315E-01 879.36 940 -0.3343998244E+02 -0.3350138264E+02 0.18709E-01 0.42692E-01 879.55 950 -0.3343997914E+02 -0.3349820421E+02 0.16293E-01 0.41932E-01 879.68 960 -0.3343997525E+02 -0.3349458706E+02 0.14443E-01 0.40169E-01 879.51 970 -0.3343998040E+02 -0.3349507208E+02 0.16969E-01 0.38123E-01 878.91 980 -0.3343997911E+02 -0.3349424202E+02 0.17570E-01 0.36692E-01 877.95 990 -0.3343998029E+02 -0.3349244704E+02 0.16375E-01 0.36091E-01 876.81 1000 -0.3343997757E+02 -0.3348891413E+02 0.13319E-01 0.35617E-01 875.59 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 13:24:15 2010 <<< Elapsed time of simulation was 120.944 fs ============= summary of results ================= final position of ions: 1 B ( 3.00153 0.10100 -1.25040 ) - atomic mass= 11.009 2 B ( 1.46150 -2.63184 -0.14894 ) - atomic mass= 11.009 3 B ( 1.73573 2.54434 0.26765 ) - atomic mass= 11.009 4 B ( -2.27767 -2.31168 -0.10520 ) - atomic mass= 11.009 5 B ( -1.13497 2.71344 0.11995 ) - atomic mass= 11.009 6 B ( -2.59539 0.31564 1.23358 ) - atomic mass= 11.009 7 B ( 2.40505 -0.47196 1.75594 ) - atomic mass= 11.009 8 B ( -0.13457 -1.74206 -2.76180 ) - atomic mass= 11.009 9 B ( 0.32847 1.69923 -2.30213 ) - atomic mass= 11.009 10 B ( -2.33467 0.28238 -1.77234 ) - atomic mass= 11.009 11 B ( -0.11782 1.23615 2.69063 ) - atomic mass= 11.009 12 B ( -0.33719 -1.73465 2.27307 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( 0.00018 -0.00012 0.00094 ) 2 B ( -0.00064 -0.00014 0.00025 ) 3 B ( -0.00008 0.00028 0.00043 ) 4 B ( 0.00028 0.00031 -0.00016 ) 5 B ( -0.00011 0.00063 -0.00009 ) 6 B ( -0.00009 0.00009 0.00008 ) 7 B ( 0.00030 -0.00054 -0.00010 ) 8 B ( 0.00013 -0.00002 -0.00044 ) 9 B ( -0.00010 -0.00046 -0.00010 ) 10 B ( 0.00000 -0.00001 -0.00019 ) 11 B ( -0.00004 0.00013 -0.00017 ) 12 B ( 0.00019 -0.00017 -0.00046 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3348891413E+02 ( -0.27907E+01/ion) total orbital energy: -0.1534432830E+02 ( -0.85246E+00/electron) hartree energy : 0.1682394982E+03 ( 0.93466E+01/electron) exc-corr energy : -0.1269453668E+02 ( -0.70525E+00/electron) ion-ion energy : 0.1462046601E+03 ( 0.12184E+02/ion) Kinetic energy (elc) : 0.1331919951E-01 ( 0.73996E-03/elc) Kinetic energy (ion) : 0.3561735997E-01 ( 0.29681E-02/ion) final kinetic energy: 0.13319E-01 (psi) 0.35617E-01 (ion) 0.11456E-28 (c.o.m.) Temperature : 0.0 K (elc) Temperature : 875.6 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3351026541E+02 -0.1671998796E+02 Vvariance Evariance: 0.2541762988E-03 0.2795579973E+03 Cv - f*kb/(2*nion) : 0.8724418494E-05 orbital energies: -0.1627306E+00 ( -4.428eV) -0.2309786E+00 ( -6.285eV) -0.2490112E+00 ( -6.776eV) -0.2511437E+00 ( -6.834eV) -0.3095385E+00 ( -8.423eV) -0.3299815E+00 ( -8.979eV) -0.3382757E+00 ( -9.205eV) -0.3479029E+00 ( -9.467eV) -0.3750268E+00 ( -10.205eV) -0.4525205E+00 ( -12.314eV) -0.4588770E+00 ( -12.487eV) -0.4682349E+00 ( -12.741eV) -0.4745763E+00 ( -12.914eV) -0.4865727E+00 ( -13.240eV) -0.6263659E+00 ( -17.044eV) -0.6470781E+00 ( -17.608eV) -0.6508122E+00 ( -17.710eV) -0.8125369E+00 ( -22.110eV) Total PSPW energy : -0.3348891413E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0075, -0.0129, -0.0136 ) spin down ( 0.0075, -0.0129, -0.0136 ) total ( 0.0075, -0.0129, -0.0136 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0034, 0.0020, -0.0113 ) == Crystal Dipole == mu = ( -0.3915, 0.5373, 0.0856 ) au |mu| = 0.6703 au, 1.7036 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.2691, 0.4642, 0.4909 ) au |mu| = 0.7272 au, 1.8483 Debye output psi filename:./perm/b12.anneal1.movecs output vpsi filename:./perm/b12.anneal1.vmovecs ===== Calculating pair distribution function ==== frames used: 200 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion g(r) filename: ./perm/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 200 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion creating gr filename:./perm/BB.gr creating hist filename:./perm/BB.hist ===== Calculating velocity auto correlation ==== frames used: 200 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 9950.00000000000 frequency interval (cm-1): 137.988238887072 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm/b12.anneal1.ion_motion filename: ./perm/VEL_CORRELATION s(k) filename: ./perm/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.17091917991638 main loop : 181.872177839279 epilogue : 0.647233009338379 total : 183.690330028534 cputime/step: 0.181872177839279 Time spent doing total step FFTs : 0.169367E+02 0.169367E-01 dot products : 0.218703E+02 0.218703E-01 geodesic : 0.119773E+00 0.119773E-03 ffm_dgemm : 0.181162E+01 0.181162E-02 fmf_dgemm : 0.587662E+00 0.587662E-03 m_diagonalize : 0.191927E-03 0.191927E-06 - 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 : 0.127082E+01 0.127082E-02 local pseudopotentials : 0.108234E+03 0.108234E+00 non-local pseudopotentials : 0.169973E+02 0.169973E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.258323E+00 0.258323E-03 phase factors : 0.129600E-01 0.129600E-04 masking and packing : 0.490769E+01 0.490769E-02 queue fft : 0.324490E+02 0.324490E-01 queue fft (serial) : 0.179281E+02 0.179281E-01 queue fft (message passing): 0.140575E+02 0.140575E-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 Tue Aug 10 13:24:16 2010 <<< Task times cpu: 168.1s wall: 183.7s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:24:16 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs input vpsi filename:./perm/b12.anneal1.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( 3.00153 0.10100 -1.25040 ) - atomic mass= 11.009 2 B ( 1.46150 -2.63184 -0.14894 ) - atomic mass= 11.009 3 B ( 1.73573 2.54434 0.26765 ) - atomic mass= 11.009 4 B ( -2.27767 -2.31168 -0.10520 ) - atomic mass= 11.009 5 B ( -1.13497 2.71344 0.11995 ) - atomic mass= 11.009 6 B ( -2.59539 0.31564 1.23358 ) - atomic mass= 11.009 7 B ( 2.40505 -0.47196 1.75594 ) - atomic mass= 11.009 8 B ( -0.13457 -1.74206 -2.76180 ) - atomic mass= 11.009 9 B ( 0.32847 1.69923 -2.30213 ) - atomic mass= 11.009 10 B ( -2.33467 0.28238 -1.77234 ) - atomic mass= 11.009 11 B ( -0.11782 1.23615 2.69063 ) - atomic mass= 11.009 12 B ( -0.33719 -1.73465 2.27307 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( 0.00035 -0.00023 0.00189 ) 2 B ( -0.00129 -0.00028 0.00050 ) 3 B ( -0.00015 0.00057 0.00087 ) 4 B ( 0.00055 0.00063 -0.00031 ) 5 B ( -0.00023 0.00126 -0.00018 ) 6 B ( -0.00018 0.00018 0.00016 ) 7 B ( 0.00060 -0.00107 -0.00020 ) 8 B ( 0.00027 -0.00003 -0.00089 ) 9 B ( -0.00021 -0.00093 -0.00021 ) 10 B ( -0.00001 -0.00002 -0.00038 ) 11 B ( -0.00009 0.00027 -0.00034 ) 12 B ( 0.00038 -0.00034 -0.00091 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: 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 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.20000E+01 (ion) maximum iterations = 1000 ( 10 inner 100 outer ) initial kinetic energy: 0.66596E-02 (psi) 0.35617E-01 (ion) 0.11456E-28 (c.o.m.) after scaling: 0.66596E-02 (psi) 0.14247E+00 (ion) increased energy: 0.00000E+00 (psi) 0.10685E+00 (ion) Constant Energy Simulation ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 13:24:17 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3333310339E+02 -0.3348320738E+02 0.20150E-01 0.12995E+00 2866.79 20 -0.3333311049E+02 -0.3348089251E+02 0.24871E-01 0.12291E+00 2772.33 30 -0.3333310908E+02 -0.3347189969E+02 0.27451E-01 0.11134E+00 2668.29 40 -0.3333310067E+02 -0.3345813847E+02 0.23859E-01 0.10118E+00 2560.57 50 -0.3333310739E+02 -0.3344986782E+02 0.24962E-01 0.91798E-01 2454.15 60 -0.3333310721E+02 -0.3343995009E+02 0.22438E-01 0.84405E-01 2354.07 70 -0.3333309784E+02 -0.3342936130E+02 0.17065E-01 0.79198E-01 2263.76 80 -0.3333310479E+02 -0.3342862750E+02 0.19730E-01 0.75793E-01 2184.87 90 -0.3333310886E+02 -0.3342947740E+02 0.22588E-01 0.73781E-01 2117.46 100 -0.3333310413E+02 -0.3342615673E+02 0.21220E-01 0.71833E-01 2059.36 110 -0.3333310657E+02 -0.3342423802E+02 0.21401E-01 0.69730E-01 2007.90 120 -0.3333310732E+02 -0.3342139868E+02 0.20782E-01 0.67510E-01 1961.20 130 -0.3333310086E+02 -0.3341730497E+02 0.19266E-01 0.64938E-01 1917.70 140 -0.3333310839E+02 -0.3341869809E+02 0.22628E-01 0.62962E-01 1876.88 150 -0.3333310859E+02 -0.3341679582E+02 0.21366E-01 0.62321E-01 1839.72 160 -0.3333309695E+02 -0.3341230171E+02 0.16224E-01 0.62981E-01 1807.30 170 -0.3333310719E+02 -0.3341783296E+02 0.20233E-01 0.64493E-01 1780.06 180 -0.3333311003E+02 -0.3342264703E+02 0.22426E-01 0.67111E-01 1758.32 190 -0.3333310294E+02 -0.3342224570E+02 0.18803E-01 0.70340E-01 1742.15 200 -0.3333310228E+02 -0.3342577872E+02 0.19362E-01 0.73315E-01 1730.93 210 -0.3333310962E+02 -0.3343374599E+02 0.25219E-01 0.75417E-01 1723.29 220 -0.3333311034E+02 -0.3343710723E+02 0.27596E-01 0.76401E-01 1717.72 230 -0.3333310422E+02 -0.3343488868E+02 0.24561E-01 0.77224E-01 1713.37 240 -0.3333310364E+02 -0.3343568293E+02 0.23746E-01 0.78834E-01 1710.44 250 -0.3333311023E+02 -0.3344023424E+02 0.26135E-01 0.80989E-01 1709.39 260 -0.3333310882E+02 -0.3344042659E+02 0.23840E-01 0.83478E-01 1710.31 270 -0.3333310318E+02 -0.3343883429E+02 0.19555E-01 0.86176E-01 1713.21 280 -0.3333310857E+02 -0.3344214293E+02 0.21060E-01 0.87975E-01 1717.63 290 -0.3333311045E+02 -0.3344502263E+02 0.24145E-01 0.87767E-01 1722.30 300 -0.3333310904E+02 -0.3344469098E+02 0.26033E-01 0.85549E-01 1725.73 310 -0.3333311078E+02 -0.3344181652E+02 0.27325E-01 0.81380E-01 1726.69 320 -0.3333310849E+02 -0.3343513312E+02 0.26458E-01 0.75567E-01 1724.24 330 -0.3333310816E+02 -0.3342845596E+02 0.25409E-01 0.69938E-01 1718.15 340 -0.3333310808E+02 -0.3342358456E+02 0.23364E-01 0.67113E-01 1709.80 350 -0.3333310433E+02 -0.3342128667E+02 0.19816E-01 0.68367E-01 1701.55 360 -0.3333310631E+02 -0.3342614352E+02 0.19782E-01 0.73256E-01 1695.71 370 -0.3333310812E+02 -0.3343689810E+02 0.23591E-01 0.80199E-01 1693.68 380 -0.3333311394E+02 -0.3344980459E+02 0.29314E-01 0.87377E-01 1695.76 390 -0.3333311587E+02 -0.3345682905E+02 0.31004E-01 0.92709E-01 1701.13 400 -0.3333311092E+02 -0.3345543163E+02 0.27645E-01 0.94675E-01 1708.12 410 -0.3333310970E+02 -0.3345143026E+02 0.25082E-01 0.93239E-01 1714.76 420 -0.3333310925E+02 -0.3344771956E+02 0.24570E-01 0.90040E-01 1719.81 430 -0.3333310848E+02 -0.3344448374E+02 0.24436E-01 0.86939E-01 1723.02 440 -0.3333310790E+02 -0.3344295003E+02 0.24952E-01 0.84890E-01 1724.87 450 -0.3333311190E+02 -0.3344364543E+02 0.26999E-01 0.83534E-01 1725.88 460 -0.3333310895E+02 -0.3344171390E+02 0.25965E-01 0.82640E-01 1726.36 470 -0.3333310817E+02 -0.3344094631E+02 0.26412E-01 0.81426E-01 1726.37 480 -0.3333311651E+02 -0.3344072484E+02 0.28532E-01 0.79077E-01 1725.60 490 -0.3333310852E+02 -0.3343261601E+02 0.23410E-01 0.76098E-01 1723.66 500 -0.3333310370E+02 -0.3342614074E+02 0.19330E-01 0.73707E-01 1720.64 510 -0.3333310944E+02 -0.3342733795E+02 0.21486E-01 0.72743E-01 1717.05 520 -0.3333310835E+02 -0.3343009483E+02 0.22945E-01 0.74042E-01 1713.70 530 -0.3333310755E+02 -0.3343585712E+02 0.25246E-01 0.77504E-01 1711.46 540 -0.3333311497E+02 -0.3344428658E+02 0.28148E-01 0.83023E-01 1711.11 550 -0.3333310854E+02 -0.3344829947E+02 0.24772E-01 0.90419E-01 1713.27 560 -0.3333310682E+02 -0.3345520558E+02 0.23335E-01 0.98763E-01 1718.38 570 -0.3333311478E+02 -0.3346661956E+02 0.26580E-01 0.10693E+00 1726.37 580 -0.3333311448E+02 -0.3347355492E+02 0.26800E-01 0.11364E+00 1736.79 590 -0.3333311129E+02 -0.3347644692E+02 0.24991E-01 0.11834E+00 1748.88 600 -0.3333311494E+02 -0.3347864164E+02 0.25906E-01 0.11962E+00 1761.60 610 -0.3333311380E+02 -0.3347708983E+02 0.27558E-01 0.11642E+00 1773.51 620 -0.3333311462E+02 -0.3347333738E+02 0.30867E-01 0.10936E+00 1783.18 630 -0.3333312070E+02 -0.3346706074E+02 0.33562E-01 0.10038E+00 1789.78 640 -0.3333311312E+02 -0.3345299960E+02 0.28410E-01 0.91476E-01 1793.19 650 -0.3333310928E+02 -0.3344126794E+02 0.23974E-01 0.84185E-01 1793.88 660 -0.3333311448E+02 -0.3343719224E+02 0.24847E-01 0.79231E-01 1792.61 670 -0.3333310978E+02 -0.3343604624E+02 0.25412E-01 0.77524E-01 1790.36 680 -0.3333311550E+02 -0.3344135102E+02 0.28311E-01 0.79924E-01 1788.35 690 -0.3333311515E+02 -0.3344667248E+02 0.28987E-01 0.84570E-01 1787.57 700 -0.3333311283E+02 -0.3345157931E+02 0.29324E-01 0.89143E-01 1788.25 710 -0.3333311752E+02 -0.3345860547E+02 0.33457E-01 0.92031E-01 1790.01 720 -0.3333311940E+02 -0.3346176705E+02 0.35316E-01 0.93332E-01 1792.30 730 -0.3333311430E+02 -0.3345868512E+02 0.32277E-01 0.93293E-01 1794.68 740 -0.3333311414E+02 -0.3345541805E+02 0.30125E-01 0.92178E-01 1796.81 750 -0.3333311398E+02 -0.3345188622E+02 0.28500E-01 0.90272E-01 1798.44 760 -0.3333310932E+02 -0.3344891802E+02 0.27687E-01 0.88121E-01 1799.46 770 -0.3333311579E+02 -0.3345060652E+02 0.31496E-01 0.85994E-01 1799.86 780 -0.3333311551E+02 -0.3345040820E+02 0.34334E-01 0.82959E-01 1799.58 790 -0.3333311493E+02 -0.3344797798E+02 0.36593E-01 0.78270E-01 1798.26 800 -0.3333311569E+02 -0.3344437399E+02 0.39015E-01 0.72243E-01 1795.53 810 -0.3333311701E+02 -0.3343827608E+02 0.39120E-01 0.66039E-01 1791.24 820 -0.3333311336E+02 -0.3342942102E+02 0.35350E-01 0.60958E-01 1785.61 830 -0.3333311581E+02 -0.3342152846E+02 0.31024E-01 0.57389E-01 1779.04 840 -0.3333311037E+02 -0.3341295206E+02 0.24620E-01 0.55222E-01 1771.92 850 -0.3333310643E+02 -0.3341027910E+02 0.22706E-01 0.54467E-01 1764.63 860 -0.3333311584E+02 -0.3341807562E+02 0.29691E-01 0.55269E-01 1757.53 870 -0.3333311714E+02 -0.3342509854E+02 0.34454E-01 0.57528E-01 1750.98 880 -0.3333311631E+02 -0.3342885022E+02 0.34904E-01 0.60829E-01 1745.28 890 -0.3333311420E+02 -0.3343172761E+02 0.34691E-01 0.63923E-01 1740.48 900 -0.3333311668E+02 -0.3343674982E+02 0.38082E-01 0.65551E-01 1736.34 910 -0.3333312460E+02 -0.3344089329E+02 0.42560E-01 0.65209E-01 1732.43 920 -0.3333312159E+02 -0.3343703934E+02 0.40827E-01 0.63091E-01 1728.28 930 -0.3333311713E+02 -0.3342966503E+02 0.36405E-01 0.60143E-01 1723.62 940 -0.3333311593E+02 -0.3342465231E+02 0.32895E-01 0.58641E-01 1718.52 950 -0.3333311563E+02 -0.3342449209E+02 0.30498E-01 0.60878E-01 1713.62 960 -0.3333311615E+02 -0.3343038859E+02 0.29492E-01 0.67780E-01 1709.88 970 -0.3333311816E+02 -0.3344162267E+02 0.31314E-01 0.77191E-01 1708.06 980 -0.3333312093E+02 -0.3345638556E+02 0.36341E-01 0.86924E-01 1708.38 990 -0.3333312552E+02 -0.3347119410E+02 0.42323E-01 0.95746E-01 1710.65 1000 -0.3333312986E+02 -0.3347869340E+02 0.42326E-01 0.10324E+00 1714.60 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 13:27:23 2010 <<< Elapsed time of simulation was 120.944 fs ============= summary of results ================= final position of ions: 1 B ( 2.97885 -1.12253 0.01346 ) - atomic mass= 11.009 2 B ( 0.28560 -3.12857 0.12461 ) - atomic mass= 11.009 3 B ( 1.96135 1.47633 1.51771 ) - atomic mass= 11.009 4 B ( -1.98602 -1.53709 -1.77729 ) - atomic mass= 11.009 5 B ( -0.07708 3.14781 0.25586 ) - atomic mass= 11.009 6 B ( -2.65442 1.18680 -0.11511 ) - atomic mass= 11.009 7 B ( 0.83931 -1.48016 2.62386 ) - atomic mass= 11.009 8 B ( 0.93920 -1.14037 -2.11553 ) - atomic mass= 11.009 9 B ( 1.87546 1.68478 -1.71936 ) - atomic mass= 11.009 10 B ( -0.91278 1.31088 -2.50762 ) - atomic mass= 11.009 11 B ( -1.05936 1.08435 2.49334 ) - atomic mass= 11.009 12 B ( -2.19010 -1.48223 1.20608 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( -0.00107 0.00011 0.00008 ) 2 B ( 0.00028 0.00031 0.00034 ) 3 B ( -0.00032 -0.00080 0.00120 ) 4 B ( 0.00016 0.00064 -0.00056 ) 5 B ( -0.00008 0.00067 0.00002 ) 6 B ( -0.00017 0.00004 -0.00122 ) 7 B ( -0.00032 -0.00023 -0.00019 ) 8 B ( 0.00035 0.00026 -0.00086 ) 9 B ( 0.00032 -0.00071 0.00074 ) 10 B ( 0.00026 -0.00052 0.00022 ) 11 B ( 0.00092 0.00011 -0.00025 ) 12 B ( -0.00032 0.00011 0.00047 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3347869340E+02 ( -0.27899E+01/ion) total orbital energy: -0.1557656585E+02 ( -0.86536E+00/electron) hartree energy : 0.1697195927E+03 ( 0.94289E+01/electron) exc-corr energy : -0.1277154871E+02 ( -0.70953E+00/electron) ion-ion energy : 0.1479029146E+03 ( 0.12325E+02/ion) Kinetic energy (elc) : 0.4232609242E-01 ( 0.23514E-02/elc) Kinetic energy (ion) : 0.1032374444E+00 ( 0.86031E-02/ion) final kinetic energy: 0.42326E-01 (psi) 0.10324E+00 (ion) 0.27757E-28 (c.o.m.) Temperature : 0.1 K (elc) Temperature : 1714.6 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3348736002E+02 -0.1111103707E+02 Vvariance Evariance: 0.1315008528E-02 0.2469102895E+03 Cv - f*kb/(2*nion) : 0.1177070425E-04 orbital energies: -0.1573443E+00 ( -4.282eV) -0.2408703E+00 ( -6.554eV) -0.2464655E+00 ( -6.707eV) -0.2537715E+00 ( -6.906eV) -0.3306250E+00 ( -8.997eV) -0.3372405E+00 ( -9.177eV) -0.3427936E+00 ( -9.328eV) -0.3470240E+00 ( -9.443eV) -0.3785885E+00 ( -10.302eV) -0.4612572E+00 ( -12.552eV) -0.4664926E+00 ( -12.694eV) -0.4735605E+00 ( -12.886eV) -0.4784110E+00 ( -13.018eV) -0.4888517E+00 ( -13.302eV) -0.6448507E+00 ( -17.547eV) -0.6504932E+00 ( -17.701eV) -0.6612726E+00 ( -17.994eV) -0.8283701E+00 ( -22.541eV) Total PSPW energy : -0.3347869340E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0041, -0.0025, -0.0019 ) spin down ( 0.0041, -0.0025, -0.0019 ) total ( 0.0041, -0.0025, -0.0019 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0009, 0.0037, -0.0017 ) == Crystal Dipole == mu = ( -0.1814, 0.2258, 0.0084 ) au |mu| = 0.2898 au, 0.7365 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.1484, 0.0908, 0.0680 ) au |mu| = 0.1868 au, 0.4747 Debye output psi filename:./perm/b12.anneal1.movecs output vpsi filename:./perm/b12.anneal1.vmovecs ===== Calculating pair distribution function ==== frames used: 300 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion g(r) filename: ./perm/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 300 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion creating gr filename:./perm/BB.gr creating hist filename:./perm/BB.hist ===== Calculating velocity auto correlation ==== frames used: 300 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 14950.0000000000 frequency interval (cm-1): 91.9921592580478 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm/b12.anneal1.ion_motion filename: ./perm/VEL_CORRELATION s(k) filename: ./perm/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.17636799812317 main loop : 186.151338100433 epilogue : 0.569314956665039 total : 187.897021055222 cputime/step: 0.186151338100433 Time spent doing total step FFTs : 0.166472E+02 0.166472E-01 dot products : 0.297067E+02 0.297067E-01 geodesic : 0.122513E+00 0.122513E-03 ffm_dgemm : 0.179050E+01 0.179050E-02 fmf_dgemm : 0.570190E+00 0.570190E-03 m_diagonalize : 0.898838E-04 0.898838E-07 - 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 : 0.123313E+01 0.123313E-02 local pseudopotentials : 0.113420E+03 0.113420E+00 non-local pseudopotentials : 0.171647E+02 0.171647E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.251608E+00 0.251608E-03 phase factors : 0.134621E-01 0.134621E-04 masking and packing : 0.477706E+01 0.477706E-02 queue fft : 0.317549E+02 0.317549E-01 queue fft (serial) : 0.175639E+02 0.175639E-01 queue fft (message passing): 0.137423E+02 0.137423E-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 Tue Aug 10 13:27:24 2010 <<< Task times cpu: 164.1s wall: 187.9s NWChem Input Module ------------------- **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:27:24 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 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= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 13:27:25 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3350270065E+02 -0.37827E-03 0.56485E-03 20 -0.3350463653E+02 -0.89222E-04 0.74739E-04 30 -0.3350500353E+02 -0.17553E-04 0.22420E-04 40 -0.3350511847E+02 -0.54107E-05 0.10810E-04 50 -0.3350513344E+02 -0.35060E-06 0.67368E-06 60 -0.3350513520E+02 -0.10331E-06 0.12810E-06 70 -0.3350513529E+02 -0.93335E-07 0.11410E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 13:27:35 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3350513529E+02 ( -0.27921E+01/ion) total orbital energy: -0.1552501875E+02 ( -0.86250E+00/electron) hartree energy : 0.1697979401E+03 ( 0.94332E+01/electron) exc-corr energy : -0.1277274472E+02 ( -0.70960E+00/electron) ion-ion energy : 0.1479029146E+03 ( 0.12325E+02/ion) kinetic (planewave) : 0.2384587292E+02 ( 0.13248E+01/electron) V_local (planewave) : -0.3622131234E+03 ( -0.20123E+02/electron) V_nl (planewave) : -0.6599477433E-01 ( -0.36664E-02/electron) V_Coul (planewave) : 0.3395958801E+03 ( 0.18866E+02/electron) V_xc. (planewave) : -0.1668765364E+02 ( -0.92709E+00/electron) Virial Coefficient : -0.1651056843E+01 orbital energies: -0.1601564E+00 ( -4.358eV) -0.2413724E+00 ( -6.568eV) -0.2475774E+00 ( -6.737eV) -0.2520842E+00 ( -6.860eV) -0.3297995E+00 ( -8.974eV) -0.3364778E+00 ( -9.156eV) -0.3425783E+00 ( -9.322eV) -0.3438871E+00 ( -9.358eV) -0.3771693E+00 ( -10.263eV) -0.4598234E+00 ( -12.513eV) -0.4647116E+00 ( -12.646eV) -0.4714352E+00 ( -12.829eV) -0.4765752E+00 ( -12.968eV) -0.4860421E+00 ( -13.226eV) -0.6420022E+00 ( -17.470eV) -0.6485494E+00 ( -17.648eV) -0.6575745E+00 ( -17.894eV) -0.8246934E+00 ( -22.441eV) Total PSPW energy : -0.3350513529E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0044, -0.0043, -0.0023 ) spin down ( 0.0044, -0.0043, -0.0023 ) total ( 0.0044, -0.0043, -0.0023 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0009, 0.0037, -0.0017 ) == Crystal Dipole == mu = ( -0.1905, 0.2897, 0.0241 ) au |mu| = 0.3476 au, 0.8834 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.1575, 0.1547, 0.0837 ) au |mu| = 0.2361 au, 0.6000 Debye output psi filename:./perm/b12.anneal1.movecs == Timing == cputime in seconds prologue : 0.865529E+00 main loop : 0.104695E+02 epilogue : 0.175653E+00 total : 0.115107E+02 cputime/step: 0.769818E-01 ( 136 evalulations, 61 linesearches) Time spent doing total step FFTs : 0.230824E+01 0.169723E-01 dot products : 0.156003E+01 0.114708E-01 geodesic : 0.159343E+01 0.117164E-01 ffm_dgemm : 0.109410E+00 0.804485E-03 fmf_dgemm : 0.577201E+00 0.424413E-02 m_diagonalize : 0.554676E-02 0.407850E-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 : 0.176564E+00 0.129826E-02 local pseudopotentials : 0.430050E-01 0.316213E-03 non-local pseudopotentials : 0.111255E+01 0.818049E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.184121E-01 0.135383E-03 phase factors : 0.290871E-04 0.213875E-06 masking and packing : 0.675043E+00 0.496355E-02 queue fft : 0.450222E+01 0.331046E-01 queue fft (serial) : 0.251692E+01 0.185068E-01 queue fft (message passing): 0.192116E+01 0.141262E-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 Tue Aug 10 13:27:35 2010 <<< Task times cpu: 9.7s wall: 11.5s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:27:35 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs input vpsi filename:./perm/b12.anneal1.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( 2.97885 -1.12253 0.01346 ) - atomic mass= 11.009 2 B ( 0.28560 -3.12857 0.12461 ) - atomic mass= 11.009 3 B ( 1.96135 1.47633 1.51771 ) - atomic mass= 11.009 4 B ( -1.98602 -1.53709 -1.77729 ) - atomic mass= 11.009 5 B ( -0.07708 3.14781 0.25586 ) - atomic mass= 11.009 6 B ( -2.65442 1.18680 -0.11511 ) - atomic mass= 11.009 7 B ( 0.83931 -1.48016 2.62386 ) - atomic mass= 11.009 8 B ( 0.93920 -1.14037 -2.11553 ) - atomic mass= 11.009 9 B ( 1.87546 1.68478 -1.71936 ) - atomic mass= 11.009 10 B ( -0.91278 1.31088 -2.50762 ) - atomic mass= 11.009 11 B ( -1.05936 1.08435 2.49334 ) - atomic mass= 11.009 12 B ( -2.19010 -1.48223 1.20608 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( -0.00215 0.00023 0.00016 ) 2 B ( 0.00057 0.00062 0.00068 ) 3 B ( -0.00065 -0.00160 0.00240 ) 4 B ( 0.00032 0.00128 -0.00112 ) 5 B ( -0.00015 0.00135 0.00005 ) 6 B ( -0.00033 0.00009 -0.00245 ) 7 B ( -0.00065 -0.00046 -0.00038 ) 8 B ( 0.00069 0.00052 -0.00171 ) 9 B ( 0.00063 -0.00142 0.00148 ) 10 B ( 0.00052 -0.00104 0.00045 ) 11 B ( 0.00184 0.00021 -0.00050 ) 12 B ( -0.00064 0.00023 0.00094 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: 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 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.20000E+01 (ion) maximum iterations = 1000 ( 10 inner 100 outer ) initial kinetic energy: 0.21163E-01 (psi) 0.10324E+00 (ion) 0.27757E-28 (c.o.m.) after scaling: 0.21163E-01 (psi) 0.41295E+00 (ion) increased energy: 0.00000E+00 (psi) 0.30971E+00 (ion) Constant Energy Simulation ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 13:27:36 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3304991602E+02 -0.3347881476E+02 0.54268E-01 0.37463E+00 8266.57 20 -0.3304992421E+02 -0.3345983880E+02 0.41658E-01 0.36826E+00 8092.05 30 -0.3304992148E+02 -0.3342689053E+02 0.46109E-01 0.33086E+00 7839.43 40 -0.3304990268E+02 -0.3337991459E+02 0.40405E-01 0.28961E+00 7515.98 50 -0.3304990074E+02 -0.3333977529E+02 0.42474E-01 0.24740E+00 7137.35 60 -0.3304990139E+02 -0.3331136891E+02 0.41679E-01 0.21979E+00 6764.44 70 -0.3304989786E+02 -0.3329710017E+02 0.40204E-01 0.20700E+00 6439.22 80 -0.3304990615E+02 -0.3330228648E+02 0.46278E-01 0.20610E+00 6178.66 90 -0.3304991250E+02 -0.3331621025E+02 0.52452E-01 0.21385E+00 5985.13 100 -0.3304991623E+02 -0.3332663667E+02 0.51128E-01 0.22559E+00 5851.54 110 -0.3304991472E+02 -0.3333464740E+02 0.49562E-01 0.23517E+00 5762.98 120 -0.3304992175E+02 -0.3334077301E+02 0.51476E-01 0.23938E+00 5700.62 130 -0.3304991200E+02 -0.3333953641E+02 0.50711E-01 0.23891E+00 5650.55 140 -0.3304991901E+02 -0.3333825635E+02 0.55930E-01 0.23241E+00 5601.43 150 -0.3304992377E+02 -0.3332723599E+02 0.54682E-01 0.22263E+00 5547.69 160 -0.3304991092E+02 -0.3330584243E+02 0.46754E-01 0.20918E+00 5484.68 170 -0.3304991257E+02 -0.3328752201E+02 0.43863E-01 0.19375E+00 5411.30 180 -0.3304991178E+02 -0.3327293590E+02 0.45890E-01 0.17713E+00 5326.94 190 -0.3304991248E+02 -0.3326189746E+02 0.47787E-01 0.16420E+00 5234.95 200 -0.3304990998E+02 -0.3325838284E+02 0.51383E-01 0.15709E+00 5141.79 210 -0.3304991804E+02 -0.3326288305E+02 0.56153E-01 0.15681E+00 5054.17 220 -0.3304991806E+02 -0.3326753716E+02 0.55873E-01 0.16175E+00 4977.16 230 -0.3304992163E+02 -0.3327162432E+02 0.53814E-01 0.16789E+00 4912.17 240 -0.3304992304E+02 -0.3327244275E+02 0.48711E-01 0.17381E+00 4857.92 250 -0.3304990986E+02 -0.3327092296E+02 0.42517E-01 0.17850E+00 4812.36 260 -0.3304992073E+02 -0.3328607648E+02 0.53729E-01 0.18243E+00 4773.78 270 -0.3304993860E+02 -0.3330700201E+02 0.71222E-01 0.18584E+00 4740.79 280 -0.3304993524E+02 -0.3331243990E+02 0.72808E-01 0.18970E+00 4712.85 290 -0.3304993347E+02 -0.3330727464E+02 0.63342E-01 0.19400E+00 4689.86 300 -0.3304991976E+02 -0.3329865090E+02 0.51845E-01 0.19689E+00 4670.93 310 -0.3304992234E+02 -0.3330519261E+02 0.55967E-01 0.19930E+00 4654.90 320 -0.3304994274E+02 -0.3332055787E+02 0.67846E-01 0.20277E+00 4641.73 330 -0.3304993108E+02 -0.3332366671E+02 0.64873E-01 0.20886E+00 4632.46 340 -0.3304992870E+02 -0.3332851454E+02 0.62180E-01 0.21641E+00 4628.12 350 -0.3304993923E+02 -0.3334156071E+02 0.68982E-01 0.22264E+00 4628.17 360 -0.3304994474E+02 -0.3334762623E+02 0.69185E-01 0.22850E+00 4631.70 370 -0.3304992707E+02 -0.3334743284E+02 0.64343E-01 0.23316E+00 4638.04 380 -0.3304994643E+02 -0.3335907814E+02 0.73574E-01 0.23556E+00 4646.02 390 -0.3304995885E+02 -0.3336441001E+02 0.80967E-01 0.23348E+00 4653.64 400 -0.3304993214E+02 -0.3334879562E+02 0.71655E-01 0.22721E+00 4658.44 410 -0.3304994135E+02 -0.3334421511E+02 0.74778E-01 0.21950E+00 4659.37 420 -0.3304996095E+02 -0.3334360832E+02 0.83242E-01 0.21041E+00 4656.01 430 -0.3304994040E+02 -0.3332531246E+02 0.74235E-01 0.20114E+00 4648.19 440 -0.3304993506E+02 -0.3331265602E+02 0.67930E-01 0.19479E+00 4637.01 450 -0.3304995179E+02 -0.3331492600E+02 0.74443E-01 0.19053E+00 4623.99 460 -0.3304994886E+02 -0.3331363358E+02 0.77592E-01 0.18609E+00 4609.60 470 -0.3304994752E+02 -0.3330732353E+02 0.74669E-01 0.18271E+00 4593.98 480 -0.3304993783E+02 -0.3330342833E+02 0.71719E-01 0.18177E+00 4578.15 490 -0.3304995099E+02 -0.3331167547E+02 0.78459E-01 0.18327E+00 4563.09 500 -0.3304995962E+02 -0.3331544712E+02 0.79419E-01 0.18607E+00 4549.67 510 -0.3304994012E+02 -0.3330598964E+02 0.69785E-01 0.18626E+00 4537.51 520 -0.3304994578E+02 -0.3330475644E+02 0.72505E-01 0.18231E+00 4524.88 530 -0.3304995753E+02 -0.3330433273E+02 0.76314E-01 0.17806E+00 4510.95 540 -0.3304992979E+02 -0.3329289598E+02 0.66734E-01 0.17623E+00 4496.38 550 -0.3304993684E+02 -0.3330011324E+02 0.72472E-01 0.17770E+00 4482.31 560 -0.3304996327E+02 -0.3331674965E+02 0.83566E-01 0.18322E+00 4470.08 570 -0.3304993991E+02 -0.3331262269E+02 0.70687E-01 0.19200E+00 4461.09 580 -0.3304993202E+02 -0.3331526519E+02 0.64770E-01 0.20056E+00 4455.65 590 -0.3304996405E+02 -0.3333390345E+02 0.79392E-01 0.20455E+00 4452.63 600 -0.3304995481E+02 -0.3333285419E+02 0.78468E-01 0.20443E+00 4450.30 610 -0.3304994150E+02 -0.3332144089E+02 0.72422E-01 0.19908E+00 4447.01 620 -0.3304995705E+02 -0.3331714027E+02 0.77007E-01 0.19018E+00 4441.32 630 -0.3304996230E+02 -0.3330593182E+02 0.78651E-01 0.17732E+00 4432.15 640 -0.3304995077E+02 -0.3328337467E+02 0.73538E-01 0.15989E+00 4418.21 650 -0.3304994941E+02 -0.3326802037E+02 0.76930E-01 0.14114E+00 4398.66 660 -0.3304997278E+02 -0.3326183268E+02 0.84688E-01 0.12717E+00 4374.39 670 -0.3304994298E+02 -0.3324534666E+02 0.70991E-01 0.12441E+00 4348.30 680 -0.3304993868E+02 -0.3325017488E+02 0.65993E-01 0.13424E+00 4324.27 690 -0.3304997563E+02 -0.3328219442E+02 0.79423E-01 0.15280E+00 4305.57 700 -0.3304996469E+02 -0.3330380153E+02 0.80813E-01 0.17302E+00 4293.40 710 -0.3304996893E+02 -0.3332145062E+02 0.79583E-01 0.19190E+00 4287.37 720 -0.3304996873E+02 -0.3333482663E+02 0.77853E-01 0.20700E+00 4286.49 730 -0.3304997041E+02 -0.3334677745E+02 0.80967E-01 0.21584E+00 4289.02 740 -0.3304998071E+02 -0.3335344778E+02 0.83314E-01 0.22015E+00 4293.20 750 -0.3304996261E+02 -0.3335191511E+02 0.79895E-01 0.22206E+00 4298.07 760 -0.3304998504E+02 -0.3336016720E+02 0.86378E-01 0.22380E+00 4303.28 770 -0.3304997376E+02 -0.3336094631E+02 0.84276E-01 0.22670E+00 4308.97 780 -0.3304998008E+02 -0.3336397607E+02 0.84903E-01 0.22909E+00 4315.33 790 -0.3304999593E+02 -0.3336617533E+02 0.88887E-01 0.22729E+00 4321.58 800 -0.3304998134E+02 -0.3335287370E+02 0.83302E-01 0.21959E+00 4326.40 810 -0.3304998420E+02 -0.3334154730E+02 0.84660E-01 0.20690E+00 4328.31 820 -0.3304998889E+02 -0.3333228742E+02 0.88191E-01 0.19411E+00 4326.77 830 -0.3304998186E+02 -0.3332362282E+02 0.87512E-01 0.18613E+00 4322.64 840 -0.3304999367E+02 -0.3332627131E+02 0.91983E-01 0.18429E+00 4317.48 850 -0.3305000121E+02 -0.3332648001E+02 0.92788E-01 0.18369E+00 4312.27 860 -0.3304999383E+02 -0.3331981208E+02 0.87310E-01 0.18251E+00 4306.95 870 -0.3304998945E+02 -0.3331248929E+02 0.81624E-01 0.18088E+00 4301.41 880 -0.3304998014E+02 -0.3331333559E+02 0.83710E-01 0.17964E+00 4295.59 890 -0.3305001187E+02 -0.3332949480E+02 0.96111E-01 0.18337E+00 4290.18 900 -0.3304997425E+02 -0.3332935194E+02 0.85358E-01 0.19402E+00 4286.65 910 -0.3305000048E+02 -0.3334684654E+02 0.88930E-01 0.20792E+00 4286.22 920 -0.3305001050E+02 -0.3336146077E+02 0.94205E-01 0.21724E+00 4288.51 930 -0.3304999370E+02 -0.3335382895E+02 0.86446E-01 0.21739E+00 4291.78 940 -0.3304999608E+02 -0.3334409646E+02 0.85711E-01 0.20839E+00 4293.86 950 -0.3304999798E+02 -0.3333368897E+02 0.90938E-01 0.19275E+00 4292.99 960 -0.3305000437E+02 -0.3331684553E+02 0.91750E-01 0.17509E+00 4288.46 970 -0.3304999049E+02 -0.3329152414E+02 0.85164E-01 0.15637E+00 4280.00 980 -0.3304999249E+02 -0.3327499877E+02 0.83585E-01 0.14142E+00 4268.06 990 -0.3304999130E+02 -0.3327001049E+02 0.86757E-01 0.13326E+00 4253.93 1000 -0.3305000384E+02 -0.3327710742E+02 0.92344E-01 0.13476E+00 4239.46 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 13:30:41 2010 <<< Elapsed time of simulation was 120.944 fs ============= summary of results ================= final position of ions: 1 B ( 1.02380 -2.92126 0.74280 ) - atomic mass= 11.009 2 B ( -1.84215 -2.43387 -0.70006 ) - atomic mass= 11.009 3 B ( 1.11464 -1.22802 3.07585 ) - atomic mass= 11.009 4 B ( -0.28662 -0.47593 -2.88136 ) - atomic mass= 11.009 5 B ( 1.82662 1.38999 1.13021 ) - atomic mass= 11.009 6 B ( -0.21783 2.59352 -1.51909 ) - atomic mass= 11.009 7 B ( -2.10231 -0.86010 1.49417 ) - atomic mass= 11.009 8 B ( 3.26379 -1.18582 -1.62784 ) - atomic mass= 11.009 9 B ( -0.04437 1.22307 3.85476 ) - atomic mass= 11.009 10 B ( 2.45784 1.13692 -2.60170 ) - atomic mass= 11.009 11 B ( -2.21142 2.48481 0.47507 ) - atomic mass= 11.009 12 B ( -2.98199 0.27668 -1.44281 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( -0.00059 -0.00047 -0.00028 ) 2 B ( 0.00001 0.00069 -0.00027 ) 3 B ( -0.00067 -0.00069 0.00083 ) 4 B ( -0.00003 -0.00029 -0.00007 ) 5 B ( -0.00053 -0.00104 0.00105 ) 6 B ( 0.00120 -0.00058 0.00005 ) 7 B ( -0.00003 0.00069 -0.00051 ) 8 B ( 0.00111 -0.00001 -0.00002 ) 9 B ( -0.00086 -0.00031 -0.00003 ) 10 B ( 0.00029 0.00054 -0.00027 ) 11 B ( -0.00002 0.00169 -0.00023 ) 12 B ( 0.00012 -0.00021 -0.00025 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3327710742E+02 ( -0.27731E+01/ion) total orbital energy: -0.1466909831E+02 ( -0.81495E+00/electron) hartree energy : 0.1588764340E+03 ( 0.88265E+01/electron) exc-corr energy : -0.1232869778E+02 ( -0.68493E+00/electron) ion-ion energy : 0.1364934263E+03 ( 0.11374E+02/ion) Kinetic energy (elc) : 0.9234395249E-01 ( 0.51302E-02/elc) Kinetic energy (ion) : 0.1347596293E+00 ( 0.11230E-01/ion) final kinetic energy: 0.92344E-01 (psi) 0.13476E+00 (ion) 0.37001E-28 (c.o.m.) Temperature : 0.2 K (elc) Temperature : 4239.5 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3344561546E+02 -0.8262487506E+01 Vvariance Evariance: 0.6570858979E-02 0.2048060994E+03 Cv - f*kb/(2*nion) : 0.9620581986E-05 orbital energies: -0.2205696E+00 ( -6.002eV) -0.2386014E+00 ( -6.493eV) -0.2409942E+00 ( -6.558eV) -0.2547065E+00 ( -6.931eV) -0.2691291E+00 ( -7.323eV) -0.2974397E+00 ( -8.094eV) -0.3260429E+00 ( -8.872eV) -0.3349670E+00 ( -9.115eV) -0.3581743E+00 ( -9.746eV) -0.4011872E+00 ( -10.917eV) -0.4278032E+00 ( -11.641eV) -0.4352161E+00 ( -11.843eV) -0.4562736E+00 ( -12.416eV) -0.4710872E+00 ( -12.819eV) -0.5802573E+00 ( -15.790eV) -0.6240167E+00 ( -16.980eV) -0.6342038E+00 ( -17.258eV) -0.7638795E+00 ( -20.786eV) Total PSPW energy : -0.3327710742E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0089, 0.0073, 0.0097 ) spin down ( 0.0089, 0.0073, 0.0097 ) total ( 0.0089, 0.0073, 0.0097 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0068, 0.0021, -0.0129 ) == Crystal Dipole == mu = ( -0.0745, -0.1858, -0.8133 ) au |mu| = 0.8376 au, 2.1288 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.3198, -0.2610, -0.3484 ) au |mu| = 0.5402 au, 1.3730 Debye output psi filename:./perm/b12.anneal1.movecs output vpsi filename:./perm/b12.anneal1.vmovecs ===== Calculating pair distribution function ==== frames used: 400 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion g(r) filename: ./perm/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 400 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion creating gr filename:./perm/BB.gr creating hist filename:./perm/BB.hist ===== Calculating velocity auto correlation ==== frames used: 400 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 19950.0000000000 frequency interval (cm-1): 68.9941194435358 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm/b12.anneal1.ion_motion filename: ./perm/VEL_CORRELATION s(k) filename: ./perm/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.16701102356774 main loop : 184.187841891242 epilogue : 0.786094188690186 total : 186.140947103500 cputime/step: 0.184187841891242 Time spent doing total step FFTs : 0.168965E+02 0.168965E-01 dot products : 0.176201E+02 0.176201E-01 geodesic : 0.118850E+00 0.118850E-03 ffm_dgemm : 0.177782E+01 0.177782E-02 fmf_dgemm : 0.600618E+00 0.600618E-03 m_diagonalize : 0.908375E-04 0.908375E-07 - 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 : 0.132432E+01 0.132432E-02 local pseudopotentials : 0.107918E+03 0.107918E+00 non-local pseudopotentials : 0.168281E+02 0.168281E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.264692E+00 0.264692E-03 phase factors : 0.132437E-01 0.132437E-04 masking and packing : 0.504502E+01 0.504502E-02 queue fft : 0.334979E+02 0.334979E-01 queue fft (serial) : 0.186144E+02 0.186144E-01 queue fft (message passing): 0.143980E+02 0.143980E-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 Tue Aug 10 13:30:41 2010 <<< Task times cpu: 170.4s wall: 186.1s NWChem Input Module ------------------- **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:30:41 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs Warning - Gram-Schmidt being performed on psi: 18.0000000000000 18.0000042063832 18.0000000000000 4.206383191984742E-006 number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 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= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 13:30:42 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3334997931E+02 -0.75739E-03 0.11092E-02 20 -0.3335252443E+02 -0.69713E-04 0.87545E-04 30 -0.3335272875E+02 -0.50685E-05 0.70386E-05 40 -0.3335274428E+02 -0.30710E-06 0.57246E-06 50 -0.3335274488E+02 -0.88960E-07 0.11134E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 13:30:50 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3335274488E+02 ( -0.27794E+01/ion) total orbital energy: -0.1452832588E+02 ( -0.80713E+00/electron) hartree energy : 0.1590955340E+03 ( 0.88386E+01/electron) exc-corr energy : -0.1233782396E+02 ( -0.68543E+00/electron) ion-ion energy : 0.1364934263E+03 ( 0.11374E+02/ion) kinetic (planewave) : 0.2220635944E+02 ( 0.12337E+01/electron) V_local (planewave) : -0.3392534731E+03 ( -0.18847E+02/electron) V_nl (planewave) : 0.4432324461E+00 ( 0.24624E-01/electron) V_Coul (planewave) : 0.3181910680E+03 ( 0.17677E+02/electron) V_xc. (planewave) : -0.1611551269E+02 ( -0.89531E+00/electron) Virial Coefficient : -0.1654241679E+01 orbital energies: -0.2182708E+00 ( -5.939eV) -0.2354522E+00 ( -6.407eV) -0.2387549E+00 ( -6.497eV) -0.2535393E+00 ( -6.899eV) -0.2664528E+00 ( -7.251eV) -0.2947027E+00 ( -8.019eV) -0.3229394E+00 ( -8.788eV) -0.3310652E+00 ( -9.009eV) -0.3561197E+00 ( -9.691eV) -0.3960693E+00 ( -10.778eV) -0.4229566E+00 ( -11.509eV) -0.4300861E+00 ( -11.703eV) -0.4522216E+00 ( -12.306eV) -0.4664807E+00 ( -12.694eV) -0.5750295E+00 ( -15.647eV) -0.6185486E+00 ( -16.832eV) -0.6280697E+00 ( -17.091eV) -0.7574039E+00 ( -20.610eV) Total PSPW energy : -0.3335274488E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0098, 0.0053, 0.0123 ) spin down ( 0.0098, 0.0053, 0.0123 ) total ( 0.0098, 0.0053, 0.0123 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0068, 0.0021, -0.0129 ) == Crystal Dipole == mu = ( -0.1076, -0.1140, -0.9079 ) au |mu| = 0.9213 au, 2.3416 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.3529, -0.1892, -0.4430 ) au |mu| = 0.5971 au, 1.5177 Debye output psi filename:./perm/b12.anneal1.movecs == Timing == cputime in seconds prologue : 0.850813E+00 main loop : 0.748915E+01 epilogue : 0.165270E+00 total : 0.850523E+01 cputime/step: 0.764199E-01 ( 98 evalulations, 44 linesearches) Time spent doing total step FFTs : 0.166738E+01 0.170141E-01 dot products : 0.108887E+01 0.111109E-01 geodesic : 0.109733E+01 0.111972E-01 ffm_dgemm : 0.795702E-01 0.811940E-03 fmf_dgemm : 0.418978E+00 0.427528E-02 m_diagonalize : 0.401088E-02 0.409273E-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 : 0.128263E+00 0.130880E-02 local pseudopotentials : 0.427308E-01 0.436029E-03 non-local pseudopotentials : 0.805303E+00 0.821737E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.131292E-01 0.133972E-03 phase factors : 0.288476E-04 0.294364E-06 masking and packing : 0.489441E+00 0.499430E-02 queue fft : 0.321238E+01 0.327794E-01 queue fft (serial) : 0.178446E+01 0.182088E-01 queue fft (message passing): 0.138097E+01 0.140915E-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 Tue Aug 10 13:30:50 2010 <<< Task times cpu: 6.9s wall: 8.5s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:30:50 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs input vpsi filename:./perm/b12.anneal1.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( 1.02380 -2.92126 0.74280 ) - atomic mass= 11.009 2 B ( -1.84215 -2.43387 -0.70006 ) - atomic mass= 11.009 3 B ( 1.11464 -1.22802 3.07585 ) - atomic mass= 11.009 4 B ( -0.28662 -0.47593 -2.88136 ) - atomic mass= 11.009 5 B ( 1.82662 1.38999 1.13021 ) - atomic mass= 11.009 6 B ( -0.21783 2.59352 -1.51909 ) - atomic mass= 11.009 7 B ( -2.10231 -0.86010 1.49417 ) - atomic mass= 11.009 8 B ( 3.26379 -1.18582 -1.62784 ) - atomic mass= 11.009 9 B ( -0.04437 1.22307 3.85476 ) - atomic mass= 11.009 10 B ( 2.45784 1.13692 -2.60170 ) - atomic mass= 11.009 11 B ( -2.21142 2.48481 0.47507 ) - atomic mass= 11.009 12 B ( -2.98199 0.27668 -1.44281 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( -0.00058 -0.00047 -0.00028 ) 2 B ( 0.00001 0.00068 -0.00026 ) 3 B ( -0.00067 -0.00068 0.00082 ) 4 B ( -0.00003 -0.00029 -0.00007 ) 5 B ( -0.00052 -0.00103 0.00104 ) 6 B ( 0.00119 -0.00058 0.00005 ) 7 B ( -0.00003 0.00068 -0.00051 ) 8 B ( 0.00110 -0.00001 -0.00002 ) 9 B ( -0.00085 -0.00030 -0.00003 ) 10 B ( 0.00029 0.00053 -0.00027 ) 11 B ( -0.00002 0.00167 -0.00023 ) 12 B ( 0.00012 -0.00021 -0.00024 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: 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 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.99000E+00 (psi) 0.99000E+00 (ion) maximum iterations = 1000 ( 10 inner 100 outer ) initial kinetic energy: 0.46172E-01 (psi) 0.13476E+00 (ion) 0.37001E-28 (c.o.m.) after scaling: 0.45253E-01 (psi) 0.13208E+00 (ion) increased energy: -0.91882E-03 (psi) -0.26817E-02 (ion) Constant Energy Simulation ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 13:30:51 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3313029856E+02 -0.3329875106E+02 0.38525E-01 0.12993E+00 2734.61 20 -0.3313041783E+02 -0.3332911084E+02 0.51519E-01 0.14717E+00 2832.18 30 -0.3313038994E+02 -0.3334506325E+02 0.52111E-01 0.16256E+00 2975.41 40 -0.3313039466E+02 -0.3335631034E+02 0.53339E-01 0.17258E+00 3116.66 50 -0.3313039909E+02 -0.3335877314E+02 0.55064E-01 0.17331E+00 3222.52 60 -0.3313038503E+02 -0.3334856598E+02 0.51017E-01 0.16716E+00 3281.88 70 -0.3313039206E+02 -0.3334356498E+02 0.54595E-01 0.15858E+00 3301.47 80 -0.3313039295E+02 -0.3334029499E+02 0.58094E-01 0.15181E+00 3295.56 90 -0.3313039406E+02 -0.3333901553E+02 0.59617E-01 0.14900E+00 3280.33 100 -0.3313040164E+02 -0.3334112508E+02 0.61221E-01 0.14950E+00 3266.17 110 -0.3313039704E+02 -0.3333963389E+02 0.56953E-01 0.15228E+00 3258.11 120 -0.3313039844E+02 -0.3334001857E+02 0.53918E-01 0.15570E+00 3257.13 130 -0.3313040032E+02 -0.3334397380E+02 0.55492E-01 0.15808E+00 3261.01 140 -0.3313040989E+02 -0.3334603189E+02 0.56754E-01 0.15887E+00 3266.55 150 -0.3313039909E+02 -0.3334539580E+02 0.55132E-01 0.15986E+00 3272.30 160 -0.3313041828E+02 -0.3335396120E+02 0.60861E-01 0.16268E+00 3279.95 170 -0.3313040322E+02 -0.3335530816E+02 0.58312E-01 0.16659E+00 3290.98 180 -0.3313041734E+02 -0.3336393497E+02 0.61787E-01 0.17173E+00 3306.01 190 -0.3313041764E+02 -0.3336971822E+02 0.61095E-01 0.17821E+00 3326.12 200 -0.3313041612E+02 -0.3337231059E+02 0.58931E-01 0.18296E+00 3350.31 210 -0.3313041746E+02 -0.3337560360E+02 0.60790E-01 0.18440E+00 3375.06 220 -0.3313042284E+02 -0.3337736657E+02 0.62531E-01 0.18441E+00 3398.09 230 -0.3313042486E+02 -0.3337232396E+02 0.59078E-01 0.18282E+00 3418.37 240 -0.3313040557E+02 -0.3336498257E+02 0.54064E-01 0.18051E+00 3435.06 250 -0.3313042976E+02 -0.3337145800E+02 0.60763E-01 0.18027E+00 3449.34 260 -0.3313041632E+02 -0.3337158375E+02 0.58772E-01 0.18240E+00 3463.33 270 -0.3313042292E+02 -0.3337810577E+02 0.60575E-01 0.18711E+00 3479.13 280 -0.3313042180E+02 -0.3338404725E+02 0.61216E-01 0.19241E+00 3497.67 290 -0.3313042191E+02 -0.3339053062E+02 0.62479E-01 0.19763E+00 3518.79 300 -0.3313042925E+02 -0.3339718860E+02 0.65239E-01 0.20152E+00 3541.72 310 -0.3313042069E+02 -0.3339386878E+02 0.60959E-01 0.20249E+00 3564.79 320 -0.3313042749E+02 -0.3339195330E+02 0.61274E-01 0.20025E+00 3585.92 330 -0.3313042952E+02 -0.3338576853E+02 0.61377E-01 0.19396E+00 3602.99 340 -0.3313041901E+02 -0.3336980701E+02 0.56176E-01 0.18321E+00 3613.65 350 -0.3313042514E+02 -0.3335774011E+02 0.58569E-01 0.16875E+00 3615.90 360 -0.3313042446E+02 -0.3334569982E+02 0.62568E-01 0.15271E+00 3609.07 370 -0.3313043431E+02 -0.3333185762E+02 0.63924E-01 0.13750E+00 3593.54 380 -0.3313041074E+02 -0.3331124476E+02 0.54895E-01 0.12594E+00 3571.51 390 -0.3313042091E+02 -0.3330600415E+02 0.56692E-01 0.11889E+00 3545.65 400 -0.3313042360E+02 -0.3330827887E+02 0.59204E-01 0.11865E+00 3519.22 410 -0.3313042518E+02 -0.3331419259E+02 0.58501E-01 0.12527E+00 3496.04 420 -0.3313042675E+02 -0.3332484993E+02 0.58301E-01 0.13612E+00 3478.44 430 -0.3313043060E+02 -0.3333692947E+02 0.57754E-01 0.14874E+00 3467.67 440 -0.3313043675E+02 -0.3335017596E+02 0.60528E-01 0.15921E+00 3462.88 450 -0.3313043586E+02 -0.3335777045E+02 0.61011E-01 0.16632E+00 3462.41 460 -0.3313043467E+02 -0.3336135147E+02 0.61581E-01 0.16934E+00 3464.14 470 -0.3313043979E+02 -0.3336305049E+02 0.62976E-01 0.16964E+00 3466.44 480 -0.3313043661E+02 -0.3335734852E+02 0.59246E-01 0.16767E+00 3468.22 490 -0.3313043856E+02 -0.3335083134E+02 0.57398E-01 0.16299E+00 3468.49 500 -0.3313043423E+02 -0.3334609212E+02 0.59520E-01 0.15614E+00 3466.17 510 -0.3313044558E+02 -0.3334275290E+02 0.61524E-01 0.15078E+00 3461.37 520 -0.3313044015E+02 -0.3333507094E+02 0.58075E-01 0.14656E+00 3454.91 530 -0.3313044002E+02 -0.3333014189E+02 0.57366E-01 0.14234E+00 3447.05 540 -0.3313045079E+02 -0.3332913296E+02 0.61215E-01 0.13747E+00 3437.69 550 -0.3313044493E+02 -0.3332272266E+02 0.58967E-01 0.13331E+00 3426.89 560 -0.3313043702E+02 -0.3331985017E+02 0.57005E-01 0.13241E+00 3415.50 570 -0.3313045676E+02 -0.3332846632E+02 0.62155E-01 0.13585E+00 3405.10 580 -0.3313044800E+02 -0.3333349118E+02 0.60777E-01 0.14227E+00 3396.89 590 -0.3313045041E+02 -0.3334204065E+02 0.61162E-01 0.15043E+00 3391.69 600 -0.3313046088E+02 -0.3335280684E+02 0.64080E-01 0.15827E+00 3389.50 610 -0.3313045805E+02 -0.3335649463E+02 0.62782E-01 0.16325E+00 3389.61 620 -0.3313045902E+02 -0.3335449491E+02 0.61643E-01 0.16239E+00 3390.40 630 -0.3313045537E+02 -0.3334950602E+02 0.61767E-01 0.15728E+00 3389.98 640 -0.3313046640E+02 -0.3334704144E+02 0.65606E-01 0.15097E+00 3387.60 650 -0.3313045055E+02 -0.3333993932E+02 0.62633E-01 0.14686E+00 3383.52 660 -0.3313045638E+02 -0.3334428323E+02 0.64368E-01 0.14946E+00 3379.36 670 -0.3313046403E+02 -0.3335429721E+02 0.64955E-01 0.15888E+00 3377.38 680 -0.3313045313E+02 -0.3336173980E+02 0.59395E-01 0.17189E+00 3379.06 690 -0.3313047181E+02 -0.3337846102E+02 0.63505E-01 0.18448E+00 3384.69 700 -0.3313046000E+02 -0.3338674596E+02 0.61519E-01 0.19477E+00 3393.60 710 -0.3313047170E+02 -0.3339423566E+02 0.64169E-01 0.19960E+00 3404.46 720 -0.3313045719E+02 -0.3339353347E+02 0.63117E-01 0.19996E+00 3415.67 730 -0.3313047186E+02 -0.3339387687E+02 0.65197E-01 0.19821E+00 3426.25 740 -0.3313045939E+02 -0.3338776610E+02 0.61572E-01 0.19573E+00 3436.00 750 -0.3313046722E+02 -0.3338417490E+02 0.62488E-01 0.19122E+00 3444.44 760 -0.3313046038E+02 -0.3337837451E+02 0.61865E-01 0.18605E+00 3451.30 770 -0.3313046841E+02 -0.3337390708E+02 0.63180E-01 0.18026E+00 3456.48 780 -0.3313045436E+02 -0.3336512605E+02 0.60289E-01 0.17438E+00 3459.94 790 -0.3313047283E+02 -0.3336356589E+02 0.64600E-01 0.16849E+00 3461.74 800 -0.3313046272E+02 -0.3335432116E+02 0.61173E-01 0.16269E+00 3461.98 810 -0.3313046094E+02 -0.3334633297E+02 0.59557E-01 0.15631E+00 3460.61 820 -0.3313046971E+02 -0.3334211857E+02 0.61758E-01 0.14989E+00 3457.64 830 -0.3313046372E+02 -0.3333422047E+02 0.60353E-01 0.14340E+00 3453.10 840 -0.3313046460E+02 -0.3332961514E+02 0.61426E-01 0.13772E+00 3447.13 850 -0.3313046964E+02 -0.3332608067E+02 0.62824E-01 0.13279E+00 3440.00 860 -0.3313047037E+02 -0.3332148721E+02 0.61640E-01 0.12938E+00 3432.03 870 -0.3313047098E+02 -0.3331872130E+02 0.61515E-01 0.12674E+00 3423.52 880 -0.3313047129E+02 -0.3331735558E+02 0.61374E-01 0.12551E+00 3414.76 890 -0.3313047833E+02 -0.3331844462E+02 0.62939E-01 0.12503E+00 3406.02 900 -0.3313046855E+02 -0.3331543003E+02 0.59236E-01 0.12573E+00 3397.49 910 -0.3313047679E+02 -0.3332061851E+02 0.62369E-01 0.12777E+00 3389.46 920 -0.3313047998E+02 -0.3332662749E+02 0.63954E-01 0.13219E+00 3382.41 930 -0.3313047498E+02 -0.3332835781E+02 0.61341E-01 0.13654E+00 3376.52 940 -0.3313047934E+02 -0.3333440651E+02 0.64613E-01 0.13931E+00 3371.55 950 -0.3313047997E+02 -0.3333838508E+02 0.65377E-01 0.14253E+00 3367.31 960 -0.3313047586E+02 -0.3334108022E+02 0.63940E-01 0.14666E+00 3363.97 970 -0.3313048641E+02 -0.3334775979E+02 0.65029E-01 0.15224E+00 3361.76 980 -0.3313047043E+02 -0.3335090856E+02 0.61691E-01 0.15875E+00 3360.92 990 -0.3313048912E+02 -0.3336066347E+02 0.64977E-01 0.16520E+00 3361.50 1000 -0.3313047906E+02 -0.3336481803E+02 0.63697E-01 0.17064E+00 3363.31 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 13:33:53 2010 <<< Elapsed time of simulation was 120.944 fs ============= summary of results ================= final position of ions: 1 B ( 0.02135 -3.30538 0.45943 ) - atomic mass= 11.009 2 B ( -1.87912 -0.66354 -2.29712 ) - atomic mass= 11.009 3 B ( -2.56955 -1.53512 1.06463 ) - atomic mass= 11.009 4 B ( 0.92128 -1.77056 -2.33972 ) - atomic mass= 11.009 5 B ( 0.51590 -0.31272 1.10775 ) - atomic mass= 11.009 6 B ( 1.66966 2.40942 1.19669 ) - atomic mass= 11.009 7 B ( -1.51400 2.49777 -1.20403 ) - atomic mass= 11.009 8 B ( 3.07221 -2.35651 -0.00987 ) - atomic mass= 11.009 9 B ( -3.20062 0.53943 2.86123 ) - atomic mass= 11.009 10 B ( 3.32242 0.53954 -0.14779 ) - atomic mass= 11.009 11 B ( -1.25990 2.74135 2.11254 ) - atomic mass= 11.009 12 B ( 0.90037 1.21631 -2.80373 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( -0.00134 0.00041 -0.00062 ) 2 B ( 0.00006 0.00063 0.00003 ) 3 B ( 0.00025 -0.00077 -0.00083 ) 4 B ( -0.00039 -0.00079 0.00078 ) 5 B ( 0.00039 0.00023 -0.00044 ) 6 B ( -0.00063 0.00033 0.00109 ) 7 B ( 0.00144 0.00057 -0.00099 ) 8 B ( -0.00037 -0.00080 -0.00004 ) 9 B ( 0.00010 -0.00067 -0.00126 ) 10 B ( -0.00011 0.00001 0.00064 ) 11 B ( 0.00000 0.00099 0.00059 ) 12 B ( 0.00060 -0.00014 0.00106 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00004 down= 18.00004 (real space) total energy : -0.3336481803E+02 ( -0.27804E+01/ion) total orbital energy: -0.1467031474E+02 ( -0.81502E+00/electron) hartree energy : 0.1604197519E+03 ( 0.89122E+01/electron) exc-corr energy : -0.1241208448E+02 ( -0.68956E+00/electron) ion-ion energy : 0.1379241335E+03 ( 0.11494E+02/ion) Kinetic energy (elc) : 0.6369738843E-01 ( 0.35387E-02/elc) Kinetic energy (ion) : 0.1706415753E+00 ( 0.14220E-01/ion) final kinetic energy: 0.63697E-01 (psi) 0.17064E+00 (ion) 0.12670E-27 (c.o.m.) Temperature : 0.2 K (elc) Temperature : 3363.3 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3335060662E+02 -0.3313043926E+02 Vvariance Evariance: 0.5254042776E-03 0.9242739907E-09 Cv - f*kb/(2*nion) : 0.1222250268E-05 orbital energies: -0.2110064E+00 ( -5.742eV) -0.2324476E+00 ( -6.325eV) -0.2531023E+00 ( -6.887eV) -0.2575646E+00 ( -7.009eV) -0.2742405E+00 ( -7.463eV) -0.2973563E+00 ( -8.092eV) -0.3286145E+00 ( -8.942eV) -0.3430820E+00 ( -9.336eV) -0.3679590E+00 ( -10.013eV) -0.3831423E+00 ( -10.426eV) -0.3979612E+00 ( -10.829eV) -0.4216494E+00 ( -11.474eV) -0.4494223E+00 ( -12.229eV) -0.4658964E+00 ( -12.678eV) -0.5969221E+00 ( -16.243eV) -0.6224949E+00 ( -16.939eV) -0.6422004E+00 ( -17.475eV) -0.7900952E+00 ( -21.500eV) Total PSPW energy : -0.3336481803E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0135, -0.0033, 0.0072 ) spin down ( 0.0135, -0.0033, 0.0072 ) total ( 0.0135, -0.0033, 0.0072 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0172, 0.0101, 0.0032 ) == Crystal Dipole == mu = ( -1.1049, 0.4824, -0.1436 ) au |mu| = 1.2142 au, 3.0859 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.4854, 0.1197, -0.2596 ) au |mu| = 0.5633 au, 1.4318 Debye output psi filename:./perm/b12.anneal1.movecs output vpsi filename:./perm/b12.anneal1.vmovecs ===== Calculating pair distribution function ==== frames used: 500 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion g(r) filename: ./perm/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 500 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion creating gr filename:./perm/BB.gr creating hist filename:./perm/BB.hist ===== Calculating velocity auto correlation ==== frames used: 500 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 24950.0000000000 frequency interval (cm-1): 55.1952955548287 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm/b12.anneal1.ion_motion filename: ./perm/VEL_CORRELATION s(k) filename: ./perm/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.17581391434533 main loop : 181.663180111839 epilogue : 0.685103893280029 total : 183.524097919464 cputime/step: 0.181663180111839 Time spent doing total step FFTs : 0.168018E+02 0.168018E-01 dot products : 0.165705E+02 0.165705E-01 geodesic : 0.118280E+00 0.118280E-03 ffm_dgemm : 0.178194E+01 0.178194E-02 fmf_dgemm : 0.608569E+00 0.608569E-03 m_diagonalize : 0.929832E-04 0.929832E-07 - 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 : 0.131829E+01 0.131829E-02 local pseudopotentials : 0.107202E+03 0.107202E+00 non-local pseudopotentials : 0.167310E+02 0.167310E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.266637E+00 0.266637E-03 phase factors : 0.131145E-01 0.131145E-04 masking and packing : 0.504012E+01 0.504012E-02 queue fft : 0.335169E+02 0.335169E-01 queue fft (serial) : 0.186300E+02 0.186300E-01 queue fft (message passing): 0.144025E+02 0.144025E-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 Tue Aug 10 13:33:53 2010 <<< Task times cpu: 172.7s wall: 183.5s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:33:53 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs input vpsi filename:./perm/b12.anneal1.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( 0.02135 -3.30538 0.45943 ) - atomic mass= 11.009 2 B ( -1.87912 -0.66354 -2.29712 ) - atomic mass= 11.009 3 B ( -2.56955 -1.53512 1.06463 ) - atomic mass= 11.009 4 B ( 0.92128 -1.77056 -2.33972 ) - atomic mass= 11.009 5 B ( 0.51590 -0.31272 1.10775 ) - atomic mass= 11.009 6 B ( 1.66966 2.40942 1.19669 ) - atomic mass= 11.009 7 B ( -1.51400 2.49777 -1.20403 ) - atomic mass= 11.009 8 B ( 3.07221 -2.35651 -0.00987 ) - atomic mass= 11.009 9 B ( -3.20062 0.53943 2.86123 ) - atomic mass= 11.009 10 B ( 3.32242 0.53954 -0.14779 ) - atomic mass= 11.009 11 B ( -1.25990 2.74135 2.11254 ) - atomic mass= 11.009 12 B ( 0.90037 1.21631 -2.80373 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( -0.00133 0.00041 -0.00061 ) 2 B ( 0.00006 0.00062 0.00003 ) 3 B ( 0.00025 -0.00076 -0.00082 ) 4 B ( -0.00038 -0.00078 0.00077 ) 5 B ( 0.00038 0.00023 -0.00044 ) 6 B ( -0.00063 0.00033 0.00107 ) 7 B ( 0.00143 0.00056 -0.00098 ) 8 B ( -0.00036 -0.00079 -0.00004 ) 9 B ( 0.00010 -0.00066 -0.00125 ) 10 B ( -0.00011 0.00001 0.00063 ) 11 B ( 0.00000 0.00098 0.00058 ) 12 B ( 0.00059 -0.00014 0.00105 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: 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 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.99000E+00 (psi) 0.99000E+00 (ion) maximum iterations = 1000 ( 10 inner 100 outer ) initial kinetic energy: 0.31849E-01 (psi) 0.17064E+00 (ion) 0.12670E-27 (c.o.m.) after scaling: 0.31215E-01 (psi) 0.16725E+00 (ion) increased energy: -0.63379E-03 (psi) -0.33958E-02 (ion) Constant Energy Simulation ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 13:33:55 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3313508633E+02 -0.3337085242E+02 0.64505E-01 0.17126E+00 3566.31 20 -0.3313510081E+02 -0.3337586844E+02 0.68448E-01 0.17232E+00 3593.37 30 -0.3313508443E+02 -0.3337235607E+02 0.66200E-01 0.17107E+00 3600.47 40 -0.3313510492E+02 -0.3337079015E+02 0.67515E-01 0.16817E+00 3593.46 50 -0.3313508663E+02 -0.3335964320E+02 0.62781E-01 0.16178E+00 3569.92 60 -0.3313510198E+02 -0.3335568945E+02 0.65962E-01 0.15463E+00 3528.79 70 -0.3313509518E+02 -0.3335075907E+02 0.65417E-01 0.15025E+00 3482.11 80 -0.3313510255E+02 -0.3335224100E+02 0.65981E-01 0.15116E+00 3442.77 90 -0.3313509606E+02 -0.3335882369E+02 0.65914E-01 0.15781E+00 3421.46 100 -0.3313511253E+02 -0.3337208865E+02 0.68597E-01 0.16838E+00 3423.59 110 -0.3313510600E+02 -0.3338003030E+02 0.66781E-01 0.17814E+00 3445.05 120 -0.3313511850E+02 -0.3338982416E+02 0.70916E-01 0.18379E+00 3476.42 130 -0.3313511185E+02 -0.3338974423E+02 0.68581E-01 0.18605E+00 3508.57 140 -0.3313511026E+02 -0.3338829757E+02 0.66865E-01 0.18632E+00 3538.19 150 -0.3313512144E+02 -0.3338754198E+02 0.69244E-01 0.18318E+00 3561.46 160 -0.3313510746E+02 -0.3337944825E+02 0.65726E-01 0.17862E+00 3576.62 170 -0.3313512682E+02 -0.3337755554E+02 0.69067E-01 0.17336E+00 3583.79 180 -0.3313511325E+02 -0.3337032043E+02 0.65822E-01 0.16938E+00 3584.71 190 -0.3313512793E+02 -0.3336624123E+02 0.66586E-01 0.16453E+00 3581.07 200 -0.3313512428E+02 -0.3335734155E+02 0.66195E-01 0.15602E+00 3570.61 210 -0.3313512951E+02 -0.3334799134E+02 0.67387E-01 0.14547E+00 3551.34 220 -0.3313512101E+02 -0.3333590555E+02 0.65836E-01 0.13495E+00 3523.65 230 -0.3313513221E+02 -0.3332973246E+02 0.68360E-01 0.12624E+00 3489.46 240 -0.3313512900E+02 -0.3332311773E+02 0.66141E-01 0.12185E+00 3452.53 250 -0.3313512560E+02 -0.3331958956E+02 0.63195E-01 0.12127E+00 3416.64 260 -0.3313513476E+02 -0.3332419914E+02 0.64773E-01 0.12429E+00 3384.71 270 -0.3313513182E+02 -0.3332972810E+02 0.65195E-01 0.12940E+00 3358.41 280 -0.3313513527E+02 -0.3333944278E+02 0.66750E-01 0.13756E+00 3338.96 290 -0.3313513740E+02 -0.3335164704E+02 0.67905E-01 0.14860E+00 3328.06 300 -0.3313514377E+02 -0.3336458770E+02 0.69627E-01 0.15982E+00 3325.76 310 -0.3313514544E+02 -0.3337272730E+02 0.67829E-01 0.16975E+00 3330.87 320 -0.3313513471E+02 -0.3337575938E+02 0.64973E-01 0.17565E+00 3340.77 330 -0.3313515377E+02 -0.3338377764E+02 0.70025E-01 0.17860E+00 3352.75 340 -0.3313514148E+02 -0.3338252334E+02 0.68545E-01 0.17884E+00 3364.84 350 -0.3313514722E+02 -0.3338068228E+02 0.68245E-01 0.17729E+00 3375.87 360 -0.3313514548E+02 -0.3337626138E+02 0.67733E-01 0.17338E+00 3384.55 370 -0.3313514892E+02 -0.3337350903E+02 0.69316E-01 0.16904E+00 3390.39 380 -0.3313515853E+02 -0.3337002705E+02 0.71672E-01 0.16320E+00 3393.06 390 -0.3313515131E+02 -0.3335892831E+02 0.67439E-01 0.15634E+00 3392.22 400 -0.3313515874E+02 -0.3335142436E+02 0.67985E-01 0.14828E+00 3387.33 410 -0.3313515940E+02 -0.3334675590E+02 0.68358E-01 0.14324E+00 3379.22 420 -0.3313515129E+02 -0.3334679460E+02 0.67313E-01 0.14433E+00 3370.62 430 -0.3313516130E+02 -0.3335813412E+02 0.70998E-01 0.15197E+00 3364.73 440 -0.3313516277E+02 -0.3336985618E+02 0.70444E-01 0.16425E+00 3364.04 450 -0.3313516962E+02 -0.3338575962E+02 0.71752E-01 0.17884E+00 3369.87 460 -0.3313516861E+02 -0.3339950413E+02 0.72867E-01 0.19147E+00 3381.74 470 -0.3313517715E+02 -0.3340746556E+02 0.72654E-01 0.19963E+00 3397.72 480 -0.3313516321E+02 -0.3340609363E+02 0.69193E-01 0.20174E+00 3415.22 490 -0.3313518731E+02 -0.3340527917E+02 0.74075E-01 0.19602E+00 3431.08 500 -0.3313515894E+02 -0.3338772701E+02 0.68035E-01 0.18453E+00 3442.47 510 -0.3313517968E+02 -0.3337505245E+02 0.71344E-01 0.16853E+00 3447.62 520 -0.3313516858E+02 -0.3335458979E+02 0.68638E-01 0.15078E+00 3445.62 530 -0.3313516894E+02 -0.3333487510E+02 0.66244E-01 0.13346E+00 3436.67 540 -0.3313516633E+02 -0.3332186917E+02 0.67410E-01 0.11929E+00 3421.91 550 -0.3313516663E+02 -0.3331263550E+02 0.66330E-01 0.11114E+00 3403.42 560 -0.3313515986E+02 -0.3331080993E+02 0.64561E-01 0.11109E+00 3384.24 570 -0.3313517822E+02 -0.3332188902E+02 0.70546E-01 0.11616E+00 3366.83 580 -0.3313516776E+02 -0.3333002102E+02 0.68945E-01 0.12591E+00 3352.79 590 -0.3313517568E+02 -0.3334211542E+02 0.69464E-01 0.13748E+00 3343.18 600 -0.3313517143E+02 -0.3335087644E+02 0.69204E-01 0.14650E+00 3337.57 610 -0.3313517685E+02 -0.3335791268E+02 0.71472E-01 0.15126E+00 3334.43 620 -0.3313517266E+02 -0.3335804941E+02 0.69640E-01 0.15324E+00 3332.45 630 -0.3313516937E+02 -0.3335680260E+02 0.68790E-01 0.15284E+00 3330.73 640 -0.3313517722E+02 -0.3335934792E+02 0.72025E-01 0.15215E+00 3328.84 650 -0.3313517392E+02 -0.3335759015E+02 0.70174E-01 0.15224E+00 3326.86 660 -0.3313516447E+02 -0.3335598930E+02 0.66548E-01 0.15428E+00 3325.36 670 -0.3313518549E+02 -0.3336426934E+02 0.72903E-01 0.15618E+00 3324.55 680 -0.3313517079E+02 -0.3336347696E+02 0.71213E-01 0.15709E+00 3324.19 690 -0.3313518854E+02 -0.3336393575E+02 0.71153E-01 0.15759E+00 3324.03 700 -0.3313517578E+02 -0.3336073810E+02 0.68806E-01 0.15676E+00 3323.84 710 -0.3313518410E+02 -0.3335986958E+02 0.68778E-01 0.15591E+00 3323.35 720 -0.3313518604E+02 -0.3335802416E+02 0.68605E-01 0.15423E+00 3322.54 730 -0.3313518778E+02 -0.3335895197E+02 0.70649E-01 0.15312E+00 3321.27 740 -0.3313519006E+02 -0.3336089024E+02 0.69973E-01 0.15573E+00 3320.27 750 -0.3313518410E+02 -0.3336337301E+02 0.67857E-01 0.16033E+00 3320.41 760 -0.3313519899E+02 -0.3337443004E+02 0.73545E-01 0.16569E+00 3321.94 770 -0.3313519930E+02 -0.3337827393E+02 0.73227E-01 0.16985E+00 3324.76 780 -0.3313519357E+02 -0.3337580873E+02 0.68510E-01 0.17211E+00 3328.38 790 -0.3313519998E+02 -0.3337436166E+02 0.70612E-01 0.16855E+00 3331.72 800 -0.3313520235E+02 -0.3337104228E+02 0.74171E-01 0.16167E+00 3333.45 810 -0.3313519557E+02 -0.3336284251E+02 0.73127E-01 0.15452E+00 3333.27 820 -0.3313520330E+02 -0.3335431538E+02 0.70997E-01 0.14811E+00 3331.41 830 -0.3313519507E+02 -0.3334579174E+02 0.70136E-01 0.14046E+00 3327.78 840 -0.3313519989E+02 -0.3333954373E+02 0.71327E-01 0.13302E+00 3322.33 850 -0.3313520387E+02 -0.3333497236E+02 0.72037E-01 0.12773E+00 3315.41 860 -0.3313519692E+02 -0.3333071369E+02 0.70001E-01 0.12552E+00 3307.79 870 -0.3313519847E+02 -0.3333240340E+02 0.69907E-01 0.12730E+00 3300.26 880 -0.3313520613E+02 -0.3334271470E+02 0.73140E-01 0.13437E+00 3294.08 890 -0.3313520190E+02 -0.3335089548E+02 0.71342E-01 0.14435E+00 3290.13 900 -0.3313521128E+02 -0.3336154674E+02 0.73432E-01 0.15290E+00 3288.50 910 -0.3313520823E+02 -0.3336553921E+02 0.72616E-01 0.15772E+00 3288.42 920 -0.3313520250E+02 -0.3336647926E+02 0.71305E-01 0.15997E+00 3289.07 930 -0.3313520783E+02 -0.3336922166E+02 0.72813E-01 0.16120E+00 3290.09 940 -0.3313519313E+02 -0.3336646681E+02 0.69189E-01 0.16209E+00 3291.29 950 -0.3313521959E+02 -0.3337309777E+02 0.75357E-01 0.16252E+00 3292.63 960 -0.3313519471E+02 -0.3336827447E+02 0.70482E-01 0.16260E+00 3293.99 970 -0.3313521733E+02 -0.3337025220E+02 0.73505E-01 0.16153E+00 3295.21 980 -0.3313519978E+02 -0.3336657892E+02 0.71460E-01 0.15992E+00 3296.10 990 -0.3313521187E+02 -0.3336533860E+02 0.72948E-01 0.15718E+00 3296.53 1000 -0.3313520461E+02 -0.3335942552E+02 0.71340E-01 0.15288E+00 3296.17 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 13:36:51 2010 <<< Elapsed time of simulation was 120.944 fs ============= summary of results ================= final position of ions: 1 B ( -1.66442 -3.38824 -1.30255 ) - atomic mass= 11.009 2 B ( 1.00287 1.01737 -2.57688 ) - atomic mass= 11.009 3 B ( -1.92789 -0.72423 -2.42156 ) - atomic mass= 11.009 4 B ( 1.09616 -2.06508 -1.86680 ) - atomic mass= 11.009 5 B ( -1.70754 0.06739 0.69538 ) - atomic mass= 11.009 6 B ( 0.22643 1.72366 3.48719 ) - atomic mass= 11.009 7 B ( 1.20717 2.10931 0.29421 ) - atomic mass= 11.009 8 B ( 0.37308 -3.76840 1.30162 ) - atomic mass= 11.009 9 B ( -2.42114 2.32091 -1.35108 ) - atomic mass= 11.009 10 B ( 1.93593 -0.79417 2.28183 ) - atomic mass= 11.009 11 B ( -1.21532 3.48798 1.96038 ) - atomic mass= 11.009 12 B ( 3.09467 0.01349 -0.50175 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( -0.00005 0.00138 -0.00039 ) 2 B ( 0.00087 -0.00033 0.00081 ) 3 B ( 0.00048 0.00023 -0.00070 ) 4 B ( -0.00032 -0.00163 -0.00061 ) 5 B ( -0.00013 0.00074 -0.00109 ) 6 B ( -0.00046 -0.00134 -0.00009 ) 7 B ( -0.00017 -0.00031 0.00038 ) 8 B ( -0.00052 -0.00023 0.00056 ) 9 B ( 0.00040 0.00052 -0.00035 ) 10 B ( -0.00028 0.00017 0.00075 ) 11 B ( -0.00060 0.00077 0.00047 ) 12 B ( 0.00078 0.00002 0.00025 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00006 down= 18.00006 (real space) total energy : -0.3335942552E+02 ( -0.27800E+01/ion) total orbital energy: -0.1475837828E+02 ( -0.81991E+00/electron) hartree energy : 0.1587479071E+03 ( 0.88193E+01/electron) exc-corr energy : -0.1229800294E+02 ( -0.68322E+00/electron) ion-ion energy : 0.1363817643E+03 ( 0.11365E+02/ion) Kinetic energy (elc) : 0.7134020804E-01 ( 0.39633E-02/elc) Kinetic energy (ion) : 0.1528806990E+00 ( 0.12740E-01/ion) final kinetic energy: 0.71340E-01 (psi) 0.15288E+00 (ion) 0.19701E-28 (c.o.m.) Temperature : 0.2 K (elc) Temperature : 3296.2 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3335572668E+02 -0.1656758031E+02 Vvariance Evariance: 0.4893790797E-03 0.2744847172E+03 Cv - f*kb/(2*nion) : 0.1185291472E-05 orbital energies: -0.2217925E+00 ( -6.035eV) -0.2393782E+00 ( -6.514eV) -0.2466391E+00 ( -6.711eV) -0.2598963E+00 ( -7.072eV) -0.2719184E+00 ( -7.399eV) -0.2974883E+00 ( -8.095eV) -0.3159211E+00 ( -8.597eV) -0.3447872E+00 ( -9.382eV) -0.3650183E+00 ( -9.933eV) -0.3914017E+00 ( -10.651eV) -0.3989471E+00 ( -10.856eV) -0.4300092E+00 ( -11.701eV) -0.4518785E+00 ( -12.296eV) -0.4860285E+00 ( -13.226eV) -0.5889991E+00 ( -16.028eV) -0.6191161E+00 ( -16.847eV) -0.6609956E+00 ( -17.987eV) -0.7889738E+00 ( -21.469eV) Total PSPW energy : -0.3335942552E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( -0.0134, -0.0087, 0.0119 ) spin down ( -0.0134, -0.0087, 0.0119 ) total ( -0.0134, -0.0087, 0.0119 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0309, 0.0185, -0.0130 ) == Crystal Dipole == mu = ( -0.6300, 0.9807, -0.8943 ) au |mu| = 1.4692 au, 3.7341 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.4816, 0.3150, -0.4274 ) au |mu| = 0.7168 au, 1.8218 Debye output psi filename:./perm/b12.anneal1.movecs output vpsi filename:./perm/b12.anneal1.vmovecs ===== Calculating pair distribution function ==== frames used: 600 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion g(r) filename: ./perm/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 600 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion creating gr filename:./perm/BB.gr creating hist filename:./perm/BB.hist ===== Calculating velocity auto correlation ==== frames used: 600 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 29950.0000000000 frequency interval (cm-1): 45.9960796290239 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm/b12.anneal1.ion_motion filename: ./perm/VEL_CORRELATION s(k) filename: ./perm/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.09492516617638 main loop : 176.362172841026 epilogue : 0.818479061126709 total : 178.275577068329 cputime/step: 0.176362172841026 Time spent doing total step FFTs : 0.165925E+02 0.165925E-01 dot products : 0.202704E+02 0.202704E-01 geodesic : 0.116162E+00 0.116162E-03 ffm_dgemm : 0.175340E+01 0.175340E-02 fmf_dgemm : 0.569582E+00 0.569582E-03 m_diagonalize : 0.917912E-04 0.917912E-07 - 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 : 0.123105E+01 0.123105E-02 local pseudopotentials : 0.104730E+03 0.104730E+00 non-local pseudopotentials : 0.162388E+02 0.162388E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.250806E+00 0.250806E-03 phase factors : 0.136302E-01 0.136302E-04 masking and packing : 0.472825E+01 0.472825E-02 queue fft : 0.316711E+02 0.316711E-01 queue fft (serial) : 0.175448E+02 0.175448E-01 queue fft (message passing): 0.136776E+02 0.136776E-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 Tue Aug 10 13:36:52 2010 <<< Task times cpu: 158.9s wall: 178.3s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 13:36:52 2010 <<< ================ input data ======================== input psi filename:./perm/b12.anneal1.movecs input vpsi filename:./perm/b12.anneal1.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( -1.66442 -3.38824 -1.30255 ) - atomic mass= 11.009 2 B ( 1.00287 1.01737 -2.57688 ) - atomic mass= 11.009 3 B ( -1.92789 -0.72423 -2.42156 ) - atomic mass= 11.009 4 B ( 1.09616 -2.06508 -1.86680 ) - atomic mass= 11.009 5 B ( -1.70754 0.06739 0.69538 ) - atomic mass= 11.009 6 B ( 0.22643 1.72366 3.48719 ) - atomic mass= 11.009 7 B ( 1.20717 2.10931 0.29421 ) - atomic mass= 11.009 8 B ( 0.37308 -3.76840 1.30162 ) - atomic mass= 11.009 9 B ( -2.42114 2.32091 -1.35108 ) - atomic mass= 11.009 10 B ( 1.93593 -0.79417 2.28183 ) - atomic mass= 11.009 11 B ( -1.21532 3.48798 1.96038 ) - atomic mass= 11.009 12 B ( 3.09467 0.01349 -0.50175 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( -0.00005 0.00136 -0.00039 ) 2 B ( 0.00086 -0.00033 0.00080 ) 3 B ( 0.00048 0.00023 -0.00069 ) 4 B ( -0.00032 -0.00162 -0.00060 ) 5 B ( -0.00013 0.00074 -0.00108 ) 6 B ( -0.00046 -0.00133 -0.00009 ) 7 B ( -0.00017 -0.00030 0.00038 ) 8 B ( -0.00051 -0.00023 0.00055 ) 9 B ( 0.00040 0.00051 -0.00035 ) 10 B ( -0.00028 0.00017 0.00074 ) 11 B ( -0.00060 0.00077 0.00046 ) 12 B ( 0.00077 0.00002 0.00025 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: 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 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.99000E+00 (psi) 0.99000E+00 (ion) maximum iterations = 1000 ( 10 inner 100 outer ) initial kinetic energy: 0.35670E-01 (psi) 0.15288E+00 (ion) 0.19701E-28 (c.o.m.) after scaling: 0.34960E-01 (psi) 0.14984E+00 (ion) increased energy: -0.70984E-03 (psi) -0.30423E-02 (ion) Constant Energy Simulation ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 13:36:53 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3313958042E+02 -0.3335566268E+02 0.71562E-01 0.14452E+00 3099.93 20 -0.3313956017E+02 -0.3334731774E+02 0.68716E-01 0.13904E+00 3041.74 30 -0.3313960081E+02 -0.3334743435E+02 0.74521E-01 0.13331E+00 2984.12 40 -0.3313954646E+02 -0.3332885354E+02 0.62719E-01 0.12659E+00 2921.94 50 -0.3313959803E+02 -0.3333318808E+02 0.72748E-01 0.12084E+00 2857.69 60 -0.3313956405E+02 -0.3332730240E+02 0.69322E-01 0.11842E+00 2800.47 70 -0.3313958669E+02 -0.3333024079E+02 0.70801E-01 0.11985E+00 2758.74 80 -0.3313957919E+02 -0.3333374529E+02 0.70106E-01 0.12406E+00 2734.99 90 -0.3313957657E+02 -0.3334121407E+02 0.69930E-01 0.13171E+00 2730.62 100 -0.3313958662E+02 -0.3335124861E+02 0.71422E-01 0.14024E+00 2744.68 110 -0.3313958604E+02 -0.3335984779E+02 0.72277E-01 0.14798E+00 2771.63 120 -0.3313959172E+02 -0.3336836988E+02 0.73787E-01 0.15499E+00 2806.76 130 -0.3313959499E+02 -0.3337402921E+02 0.73441E-01 0.16099E+00 2847.19 140 -0.3313958557E+02 -0.3337637082E+02 0.72387E-01 0.16440E+00 2888.73 150 -0.3313960300E+02 -0.3338242972E+02 0.77120E-01 0.16571E+00 2927.82 160 -0.3313958382E+02 -0.3337923267E+02 0.72329E-01 0.16732E+00 2963.53 170 -0.3313960553E+02 -0.3338594458E+02 0.75432E-01 0.17091E+00 2998.64 180 -0.3313959668E+02 -0.3338606251E+02 0.74108E-01 0.17236E+00 3032.97 190 -0.3313959834E+02 -0.3338329525E+02 0.72545E-01 0.17115E+00 3063.64 200 -0.3313960147E+02 -0.3338435250E+02 0.77019E-01 0.16773E+00 3088.70 210 -0.3313961355E+02 -0.3337872702E+02 0.76783E-01 0.16233E+00 3106.84 220 -0.3313959090E+02 -0.3336742800E+02 0.72349E-01 0.15549E+00 3117.34 230 -0.3313962411E+02 -0.3336769525E+02 0.78914E-01 0.14916E+00 3120.88 240 -0.3313958733E+02 -0.3335062825E+02 0.68327E-01 0.14271E+00 3118.59 250 -0.3313961307E+02 -0.3335189149E+02 0.74424E-01 0.13785E+00 3111.61 260 -0.3313960491E+02 -0.3335216241E+02 0.76000E-01 0.13656E+00 3102.69 270 -0.3313960965E+02 -0.3335367294E+02 0.74189E-01 0.13987E+00 3095.42 280 -0.3313960891E+02 -0.3336020367E+02 0.73959E-01 0.14664E+00 3092.74 290 -0.3313962011E+02 -0.3336717712E+02 0.74881E-01 0.15268E+00 3095.03 300 -0.3313961467E+02 -0.3337053996E+02 0.73926E-01 0.15700E+00 3100.83 310 -0.3313962442E+02 -0.3337383333E+02 0.76713E-01 0.15750E+00 3107.80 320 -0.3313962053E+02 -0.3337039646E+02 0.76450E-01 0.15433E+00 3113.29 330 -0.3313962023E+02 -0.3336700480E+02 0.78078E-01 0.14931E+00 3115.67 340 -0.3313963532E+02 -0.3336223516E+02 0.78155E-01 0.14444E+00 3114.79 350 -0.3313961208E+02 -0.3335451516E+02 0.74425E-01 0.14048E+00 3111.32 360 -0.3313964048E+02 -0.3335614098E+02 0.78447E-01 0.13805E+00 3106.15 370 -0.3313962009E+02 -0.3335325860E+02 0.74722E-01 0.13892E+00 3100.91 380 -0.3313964301E+02 -0.3335911819E+02 0.77526E-01 0.14195E+00 3097.09 390 -0.3313962298E+02 -0.3335826291E+02 0.72688E-01 0.14595E+00 3095.54 400 -0.3313964231E+02 -0.3336494806E+02 0.76749E-01 0.14856E+00 3095.76 410 -0.3313963382E+02 -0.3336126342E+02 0.72573E-01 0.14906E+00 3096.82 420 -0.3313963596E+02 -0.3336037525E+02 0.73461E-01 0.14728E+00 3097.33 430 -0.3313964297E+02 -0.3336031499E+02 0.76135E-01 0.14454E+00 3096.73 440 -0.3313964100E+02 -0.3335479228E+02 0.73781E-01 0.14137E+00 3094.63 450 -0.3313963936E+02 -0.3335118697E+02 0.72737E-01 0.13881E+00 3091.37 460 -0.3313964450E+02 -0.3335096302E+02 0.74541E-01 0.13678E+00 3087.11 470 -0.3313965037E+02 -0.3335311891E+02 0.76558E-01 0.13691E+00 3082.64 480 -0.3313963772E+02 -0.3335271194E+02 0.73452E-01 0.13962E+00 3079.05 490 -0.3313964654E+02 -0.3335964696E+02 0.75718E-01 0.14428E+00 3077.24 500 -0.3313965115E+02 -0.3336600132E+02 0.76359E-01 0.14999E+00 3077.73 510 -0.3313964990E+02 -0.3336883537E+02 0.74242E-01 0.15494E+00 3080.55 520 -0.3313966041E+02 -0.3337051611E+02 0.76439E-01 0.15442E+00 3084.10 530 -0.3313965421E+02 -0.3336380689E+02 0.75952E-01 0.14820E+00 3086.07 540 -0.3313965182E+02 -0.3335450527E+02 0.76127E-01 0.13873E+00 3084.68 550 -0.3313964449E+02 -0.3334328720E+02 0.73671E-01 0.12997E+00 3079.84 560 -0.3313966222E+02 -0.3334115051E+02 0.77854E-01 0.12363E+00 3072.22 570 -0.3313963894E+02 -0.3334074550E+02 0.75206E-01 0.12590E+00 3064.15 580 -0.3313965996E+02 -0.3335625690E+02 0.77579E-01 0.13902E+00 3059.33 590 -0.3313965378E+02 -0.3337472927E+02 0.76161E-01 0.15891E+00 3060.90 600 -0.3313966366E+02 -0.3339322483E+02 0.75490E-01 0.17807E+00 3069.43 610 -0.3313966926E+02 -0.3340912403E+02 0.77897E-01 0.19156E+00 3083.30 620 -0.3313966438E+02 -0.3341754874E+02 0.78623E-01 0.19926E+00 3100.16 630 -0.3313966690E+02 -0.3342354041E+02 0.82131E-01 0.20174E+00 3118.09 640 -0.3313967543E+02 -0.3342577425E+02 0.84716E-01 0.20138E+00 3135.69 650 -0.3313965724E+02 -0.3341755356E+02 0.78850E-01 0.19905E+00 3152.28 660 -0.3313967898E+02 -0.3341535967E+02 0.80523E-01 0.19516E+00 3167.35 670 -0.3313967281E+02 -0.3340514773E+02 0.76788E-01 0.18869E+00 3180.34 680 -0.3313966570E+02 -0.3339344113E+02 0.75025E-01 0.17875E+00 3190.38 690 -0.3313968384E+02 -0.3338065445E+02 0.77533E-01 0.16344E+00 3196.24 700 -0.3313967320E+02 -0.3335932630E+02 0.75675E-01 0.14398E+00 3196.59 710 -0.3313967944E+02 -0.3333991610E+02 0.76079E-01 0.12416E+00 3190.97 720 -0.3313967440E+02 -0.3332538637E+02 0.76748E-01 0.10896E+00 3180.37 730 -0.3313967335E+02 -0.3331775191E+02 0.76793E-01 0.10129E+00 3166.82 740 -0.3313967522E+02 -0.3331502297E+02 0.72504E-01 0.10284E+00 3152.89 750 -0.3313967802E+02 -0.3332427839E+02 0.73977E-01 0.11062E+00 3140.85 760 -0.3313969074E+02 -0.3333839574E+02 0.77690E-01 0.12102E+00 3131.73 770 -0.3313968178E+02 -0.3334690133E+02 0.75482E-01 0.13174E+00 3125.79 780 -0.3313968223E+02 -0.3335513140E+02 0.75928E-01 0.13952E+00 3122.50 790 -0.3313968530E+02 -0.3336064010E+02 0.76126E-01 0.14483E+00 3121.00 800 -0.3313968680E+02 -0.3336421792E+02 0.76914E-01 0.14762E+00 3120.53 810 -0.3313968885E+02 -0.3336465187E+02 0.74974E-01 0.14999E+00 3120.72 820 -0.3313968384E+02 -0.3336661140E+02 0.75837E-01 0.15109E+00 3121.33 830 -0.3313969949E+02 -0.3337319993E+02 0.79068E-01 0.15443E+00 3122.44 840 -0.3313968221E+02 -0.3337518585E+02 0.75713E-01 0.15979E+00 3124.70 850 -0.3313969455E+02 -0.3338250403E+02 0.78204E-01 0.16460E+00 3128.19 860 -0.3313969688E+02 -0.3338651014E+02 0.77928E-01 0.16889E+00 3132.67 870 -0.3313970050E+02 -0.3339082194E+02 0.78373E-01 0.17275E+00 3138.07 880 -0.3313970283E+02 -0.3339315983E+02 0.79373E-01 0.17408E+00 3143.97 890 -0.3313970178E+02 -0.3339035902E+02 0.78407E-01 0.17225E+00 3149.64 900 -0.3313970678E+02 -0.3338640275E+02 0.79692E-01 0.16700E+00 3154.31 910 -0.3313971015E+02 -0.3338180236E+02 0.81913E-01 0.16018E+00 3157.42 920 -0.3313970661E+02 -0.3336953697E+02 0.77926E-01 0.15190E+00 3158.76 930 -0.3313970384E+02 -0.3335837973E+02 0.76908E-01 0.14177E+00 3157.94 940 -0.3313972199E+02 -0.3335199321E+02 0.81422E-01 0.13085E+00 3154.75 950 -0.3313970633E+02 -0.3333821216E+02 0.77772E-01 0.12073E+00 3149.28 960 -0.3313971949E+02 -0.3333300752E+02 0.80596E-01 0.11269E+00 3141.96 970 -0.3313970564E+02 -0.3332157608E+02 0.74940E-01 0.10693E+00 3133.29 980 -0.3313972087E+02 -0.3332001107E+02 0.76426E-01 0.10386E+00 3123.89 990 -0.3313971018E+02 -0.3332084468E+02 0.77722E-01 0.10341E+00 3114.33 1000 -0.3313972410E+02 -0.3332485316E+02 0.79239E-01 0.10589E+00 3105.20 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 13:39:48 2010 <<< Elapsed time of simulation was 120.944 fs ============= summary of results ================= final position of ions: 1 B ( -1.44839 -2.01047 -2.70007 ) - atomic mass= 11.009 2 B ( 3.18031 1.09546 0.41243 ) - atomic mass= 11.009 3 B ( -0.25372 1.26215 -2.13638 ) - atomic mass= 11.009 4 B ( 1.21195 -1.46728 -1.25590 ) - atomic mass= 11.009 5 B ( -3.21465 0.43134 -1.14663 ) - atomic mass= 11.009 6 B ( -2.27740 0.92168 1.57509 ) - atomic mass= 11.009 7 B ( 0.86637 0.73263 2.47648 ) - atomic mass= 11.009 8 B ( -2.12306 -2.88511 0.02556 ) - atomic mass= 11.009 9 B ( 2.46047 2.57443 -1.96886 ) - atomic mass= 11.009 10 B ( -1.00110 -1.66862 2.44373 ) - atomic mass= 11.009 11 B ( 0.14066 2.63479 0.44989 ) - atomic mass= 11.009 12 B ( 2.45857 -1.62099 1.82467 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( 0.00007 0.00096 0.00007 ) 2 B ( -0.00052 0.00018 0.00060 ) 3 B ( 0.00029 -0.00104 -0.00013 ) 4 B ( 0.00016 0.00058 -0.00018 ) 5 B ( 0.00027 0.00054 -0.00107 ) 6 B ( -0.00094 0.00052 -0.00025 ) 7 B ( -0.00028 -0.00052 0.00057 ) 8 B ( -0.00019 -0.00013 -0.00035 ) 9 B ( 0.00071 -0.00010 -0.00014 ) 10 B ( -0.00068 -0.00030 -0.00014 ) 11 B ( 0.00102 0.00024 0.00017 ) 12 B ( 0.00011 -0.00092 0.00084 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00008 down= 18.00008 (real space) total energy : -0.3332485316E+02 ( -0.27771E+01/ion) total orbital energy: -0.1511260423E+02 ( -0.83959E+00/electron) hartree energy : 0.1635186114E+03 ( 0.90844E+01/electron) exc-corr energy : -0.1253439613E+02 ( -0.69636E+00/electron) ion-ion energy : 0.1414665203E+03 ( 0.11789E+02/ion) Kinetic energy (elc) : 0.7923874762E-01 ( 0.44022E-02/elc) Kinetic energy (ion) : 0.1058903119E+00 ( 0.88242E-02/ion) final kinetic energy: 0.79239E-01 (psi) 0.10589E+00 (ion) 0.54483E-28 (c.o.m.) Temperature : 0.2 K (elc) Temperature : 3105.2 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3335801163E+02 -0.1104654887E+02 Vvariance Evariance: 0.5267817207E-03 0.2440524837E+03 Cv - f*kb/(2*nion) : 0.1437639835E-05 orbital energies: -0.1976595E+00 ( -5.379eV) -0.2333677E+00 ( -6.350eV) -0.2491071E+00 ( -6.779eV) -0.2666551E+00 ( -7.256eV) -0.2815784E+00 ( -7.662eV) -0.3150869E+00 ( -8.574eV) -0.3330048E+00 ( -9.062eV) -0.3477832E+00 ( -9.464eV) -0.3690240E+00 ( -10.042eV) -0.4113663E+00 ( -11.194eV) -0.4249548E+00 ( -11.564eV) -0.4613357E+00 ( -12.554eV) -0.4727407E+00 ( -12.864eV) -0.4950805E+00 ( -13.472eV) -0.5917661E+00 ( -16.103eV) -0.6345145E+00 ( -17.266eV) -0.6672835E+00 ( -18.158eV) -0.8039932E+00 ( -21.878eV) Total PSPW energy : -0.3332485316E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0075, -0.0204, -0.0112 ) spin down ( 0.0075, -0.0204, -0.0112 ) total ( 0.0075, -0.0204, -0.0112 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0077, -0.0068, 0.0033 ) == Crystal Dipole == mu = ( 0.0067, 0.4907, 0.5235 ) au |mu| = 0.7175 au, 1.8237 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.2703, 0.7355, 0.4031 ) au |mu| = 0.8812 au, 2.2397 Debye output psi filename:./perm/b12.anneal1.movecs output vpsi filename:./perm/b12.anneal1.vmovecs ===== Calculating pair distribution function ==== frames used: 700 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion g(r) filename: ./perm/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 700 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm/b12.anneal1.ion_motion creating gr filename:./perm/BB.gr creating hist filename:./perm/BB.hist ===== Calculating velocity auto correlation ==== frames used: 700 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 34950.0000000000 frequency interval (cm-1): 39.4252111105919 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm/b12.anneal1.ion_motion filename: ./perm/VEL_CORRELATION s(k) filename: ./perm/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.09754395584923 main loop : 175.363136052085 epilogue : 0.881623983383179 total : 177.342303991318 cputime/step: 0.175363136052085 Time spent doing total step FFTs : 0.165663E+02 0.165663E-01 dot products : 0.192008E+02 0.192008E-01 geodesic : 0.117205E+00 0.117205E-03 ffm_dgemm : 0.172263E+01 0.172263E-02 fmf_dgemm : 0.571066E+00 0.571066E-03 m_diagonalize : 0.920296E-04 0.920296E-07 - 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 : 0.123018E+01 0.123018E-02 local pseudopotentials : 0.103884E+03 0.103884E+00 non-local pseudopotentials : 0.161739E+02 0.161739E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.250112E+00 0.250112E-03 phase factors : 0.139768E-01 0.139768E-04 masking and packing : 0.475826E+01 0.475826E-02 queue fft : 0.316576E+02 0.316576E-01 queue fft (serial) : 0.175431E+02 0.175431E-01 queue fft (message passing): 0.136664E+02 0.136664E-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 Tue Aug 10 13:39:49 2010 <<< Task times cpu: 156.4s wall: 177.3s 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: 1212.1s wall: 1336.3s 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 257 23 current total bytes 0 0 maximum total bytes 16422728 4198496 maximum total K-bytes 16423 4199 maximum total M-bytes 17 5