argument 1 = dplot.nw ============================== echo of input deck ============================== title "dplot testing" echo start dplot memory 90 mb geometry units au Be 0 0 0 end basis Be library 6-31g* end scf vectors output ttt.movecs end task scf energy dplot vectors ttt.movecs title HOMO limitXYZ -3.0 3.0 10 -3.0 3.0 10 -3.0 3.0 10 spin total gaussian output lumo.cube end task dplot pspw simulation_cell ngrid 16 16 16 boundary_conditions aperiodic SC 20.0 end end set nwpw:minimizer 2 task pspw energy pspw dplot density total total.cube orbital 1 orb1.cube end end task pspw pspw_dplot ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arcen program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem date = Mon Oct 25 15:27:47 2010 compiled = Mon_Oct_25_14:31:37_2010 source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dplot.nw prefix = dplot. data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 2949121 doubles = 22.5 Mbytes stack = 2949121 doubles = 22.5 Mbytes global = 5898240 doubles = 45.0 Mbytes (distinct from heap & stack) total = 11796482 doubles = 90.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir NWChem Input Module ------------------- dplot testing ------------- Geometry "geometry" -> "" ------------------------- Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Be 4.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- Be 9.012180 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 1 geometry Be 0.00000000 0.00000000 0.00000000 library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- Be (Beryllium) -------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.26458570E+03 0.001945 1 S 1.89936810E+02 0.014835 1 S 4.31590890E+01 0.072091 1 S 1.20986630E+01 0.237154 1 S 3.80632320E+00 0.469199 1 S 1.27289030E+00 0.356520 2 S 3.19646310E+00 -0.112649 2 S 7.47813300E-01 -0.229506 2 S 2.19966300E-01 1.186917 3 P 3.19646310E+00 0.055980 3 P 7.47813300E-01 0.261551 3 P 2.19966300E-01 0.793972 4 S 8.23099000E-02 1.000000 5 P 8.23099000E-02 1.000000 6 D 4.00000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Be 6-31g* 6 15 3s2p1d NWChem SCF Module ----------------- dplot testing ao basis = "ao basis" functions = 15 atoms = 1 closed shells = 2 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = atomic output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ttt.movecs use symmetry = F symmetry adapt = F Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Be 6-31g* 6 15 3s2p1d Forming initial guess at 0.0s Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -14.56676403 Non-variational initial energy ------------------------------ Total energy = -14.566764 1-e energy = -19.117157 2-e energy = 4.550393 HOMO = -0.301367 LUMO = 0.082435 Starting SCF solution at 0.1s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -14.5669422195 7.37D-03 6.58D-03 0.1 2 -14.5669443615 1.67D-06 1.63D-06 0.1 Final RHF results ------------------ Total SCF energy = -14.566944361467 One-electron energy = -19.111901513009 Two-electron energy = 4.544957151542 Nuclear repulsion energy = 0.000000000000 Time for solution = 0.0s Final eigenvalues ----------------- 1 1 -4.7095 2 -0.3015 3 0.0822 4 0.0822 5 0.0822 6 0.4389 7 0.4644 8 0.4644 9 0.4644 10 1.0689 11 1.0689 12 1.0689 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-3.015381D-01 MO Center= 9.6D-17, -1.5D-17, 3.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.764064 1 Be s 2 0.252065 1 Be s 1 -0.220957 1 Be s Vector 3 Occ=0.000000D+00 E= 8.224090D-02 MO Center= -2.9D-17, 6.5D-17, 1.6D-18, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.580872 1 Be py 9 -0.400132 1 Be pz 7 -0.383703 1 Be px 4 0.191831 1 Be py Vector 4 Occ=0.000000D+00 E= 8.224090D-02 MO Center= -1.9D-16, -2.1D-16, -1.8D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.609982 1 Be px 8 0.501986 1 Be py 3 0.201444 1 Be px 4 0.165779 1 Be py Vector 5 Occ=0.000000D+00 E= 8.224090D-02 MO Center= 9.6D-17, -1.0D-16, -2.7D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.681148 1 Be pz 7 -0.354174 1 Be px 8 0.235253 1 Be py 5 0.224947 1 Be pz Vector 6 Occ=0.000000D+00 E= 4.389411D-01 MO Center= -1.5D-15, 1.5D-16, -9.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.135894 1 Be s 6 -1.906160 1 Be s Vector 7 Occ=0.000000D+00 E= 4.643612D-01 MO Center= 8.8D-17, -2.2D-16, -1.0D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.313575 1 Be py 8 -1.075145 1 Be py Vector 8 Occ=0.000000D+00 E= 4.643612D-01 MO Center= -5.5D-17, 4.4D-17, 5.1D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.272254 1 Be pz 9 -1.041324 1 Be pz 3 -0.338725 1 Be px 7 0.277242 1 Be px Vector 9 Occ=0.000000D+00 E= 4.643612D-01 MO Center= 1.4D-15, -8.8D-17, 3.2D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.270443 1 Be px 7 -1.039842 1 Be px 5 0.344048 1 Be pz 9 -0.281599 1 Be pz Vector 10 Occ=0.000000D+00 E= 1.068860D+00 MO Center= -1.9D-17, 4.0D-16, -1.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.459023 1 Be dxy 14 0.928851 1 Be dyz Vector 11 Occ=0.000000D+00 E= 1.068860D+00 MO Center= -3.9D-17, 1.6D-16, 3.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.436665 1 Be dyz 11 -0.930143 1 Be dxy 12 -0.211795 1 Be dxz Vector 12 Occ=0.000000D+00 E= 1.068860D+00 MO Center= -2.9D-16, -2.0D-16, 3.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.686330 1 Be dxz 14 0.196345 1 Be dyz 13 0.176376 1 Be dyy 15 -0.158253 1 Be dzz center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 Be 4 4.00 2.00 0.46 0.00 1.47 0.00 0.06 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 4.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -5.254088 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.254088 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.254088 0.000000 0.000000 Parallel integral file used 4 records with 0 large values Task times cpu: 0.1s wall: 0.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -5.66918 5.66918 10 Y -5.66918 5.66918 10 Z -5.66918 5.66918 10 Total number of grid points = 1331 1-st set of MOs : ttt.movecs Output is written to : lumo.cube Type of picture : CHARGE DENSITY Format used : Gaussian9x Cube Spin : TOTAL The density is computed using all orbitals The density is computed on the specified grid max element 33.4084554022157 Aproximate Charge = 0.00 Task times cpu: 0.0s wall: 0.0s 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 Mon Oct 25 15:27:47 2010 <<< ================ input data ======================== library name resolved from: .nwchemrc NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for Be Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Be.vpp random planewave guess, initial psi:dplot.movecs - spin, nalpha, nbeta: 1 1 0 input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs Warning - Gram-Schmidt being performed on psi: 1.00000000000000 0.876612861312376 1.00000000000000 0.123387138687624 number of processors used: 4 processor grid : 4 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: Be core charge: 2.0000 lmax= 1 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 1.219 1.219 total charge: 0.000 atomic composition: Be : 1 number of electrons: spin up= 1 ( 1 per task) down= 1 ( 1 per task) (fourier space) number of orbitals : spin up= 1 ( 1 per task) down= 1 ( 1 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= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 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 Mon Oct 25 15:27:47 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.9856016823E+00 -0.17848E-02 0.20320E-01 - 10 steepest descent iterations performed 20 -0.9863050853E+00 -0.92479E-07 0.16972E-05 30 -0.9863051065E+00 -0.21172E-07 0.36062E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Oct 25 15:27:47 2010 <<< == Summary Of Results == number of electrons: spin up= 1.00000 down= 1.00000 (real space) total energy : -0.9863051065E+00 ( -0.98631E+00/ion) total orbital energy: -0.4095673428E+00 ( -0.40957E+00/electron) hartree energy : 0.6867272199E+00 ( 0.68673E+00/electron) exc-corr energy : -0.3649199605E+00 ( -0.36492E+00/electron) ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion) kinetic (planewave) : 0.2898001077E+00 ( 0.28980E+00/electron) V_local (planewave) : -0.1905252387E+01 ( -0.19053E+01/electron) V_nl (planewave) : 0.3073399133E+00 ( 0.30734E+00/electron) V_Coul (planewave) : 0.1373454440E+01 ( 0.13735E+01/electron) V_xc. (planewave) : -0.4749094167E+00 ( -0.47491E+00/electron) Virial Coefficient : -0.2413275330E+01 orbital energies: -0.2047837E+00 ( -5.572eV) Total PSPW energy : -0.9863051065E+00 === Spin Contamination === = 0.00000000000000 = 0.00000000000000 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( -0.0001, 0.0000, -0.0001 ) au |mu| = 0.0001 au, 0.0003 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0001, 0.0000, -0.0001 ) au |mu| = 0.0001 au, 0.0003 Debye output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs == Timing == cputime in seconds prologue : 0.341575E+00 main loop : 0.222914E+00 epilogue : 0.326800E-02 total : 0.567757E+00 cputime/step: 0.301235E-02 ( 74 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.103489E+00 0.139850E-02 dot products : 0.391559E-02 0.529134E-04 geodesic : 0.300598E-01 0.406213E-03 ffm_dgemm : 0.128561E-02 0.173731E-04 fmf_dgemm : 0.112568E-01 0.152119E-03 m_diagonalize : 0.524980E-03 0.709432E-05 - 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 : 0.286160E-01 0.386702E-03 local pseudopotentials : 0.450850E-03 0.609256E-05 non-local pseudopotentials : 0.777411E-02 0.105056E-03 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.175714E-03 0.237452E-05 phase factors : 0.905991E-05 0.122431E-06 masking and packing : 0.145559E-01 0.196702E-03 queue fft : 0.121029E-01 0.163553E-03 queue fft (serial) : 0.408852E-02 0.552503E-04 queue fft (message passing): 0.760580E-02 0.102781E-03 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Oct 25 15:27:47 2010 <<< Task times cpu: 0.6s wall: 0.6s NWChem Input Module ------------------- >>>> PSPW Parallel Module - pspw_dplot <<<< **************************************************** * * * pspw DPLOT * * * * [ Generates density and orbital grids ] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.00 08/22/01 * * * **************************************************** >>> JOB STARTED AT Mon Oct 25 15:27:47 2010 <<< ============ PSPW DPLOT input data ================= input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs number of processors used: 4 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) number of electrons: spin up= 1 spin down= 1 ( fourier space) ncell = 0 0 0 position tolerance = 0.100000E-02 origin=< 0.000 0.000 0.000 > supercell: lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > 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= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) writing total density to filename: total.cube writing orbital 1 to filename: orb1.cube ----------------- cputime in seconds total : 3.755497932434082E-002 >>> JOB COMPLETED AT Mon Oct 25 15:27:47 2010 <<< Task times cpu: 0.0s wall: 0.0s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 92 92 375 196 123 0 0 9 number of processes/call 1.11e+00 1.18e+00 1.10e+00 0.00e+00 0.00e+00 bytes total: 1.93e+05 6.66e+04 1.63e+04 0.00e+00 0.00e+00 7.20e+01 bytes remote: 9.47e+03 6.46e+03 6.08e+02 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 20280 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 261 24 current total bytes 0 0 maximum total bytes 1219024 22509192 maximum total K-bytes 1220 22510 maximum total M-bytes 2 23 Format used : Gaussian9x Cube Format used : Gaussian9x Cube NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 0.7s wall: 0.8s Format used : Gaussian9x Cube