argument 1 = diamond-pspw.nw argument 2 = -np argument 3 = 2 ============================== echo of input deck ============================== title "Diamond 8 atom cubic cell - geometry and unit cell optimization" echo permanent_dir ./perm scratch_dir ./scratch start diamond-pspw memory 950 mb #**** Enter the geometry using fractional coordinates **** geometry center noautosym noautoz print system crystal lat_a 3.56d0 lat_b 3.56d0 lat_c 3.56d0 alpha 90.0d0 beta 90.0d0 gamma 90.0d0 end C -0.50000d0 -0.50000d0 -0.50000d0 C 0.00000d0 0.00000d0 -0.50000d0 C 0.00000d0 -0.50000d0 0.00000d0 C -0.50000d0 0.00000d0 0.00000d0 C -0.25000d0 -0.25000d0 -0.25000d0 C 0.25000d0 0.25000d0 -0.25000d0 C 0.25000d0 -0.25000d0 0.25000d0 C -0.25000d0 0.25000d0 0.25000d0 end nwpw ewald_rcut 3.0 ewald_ncut 8 #The default value of 1 needs to be increased lmbfgs xc pbe96 end driver clear maxiter 40 end set includestress .true. # option tells driver to optimize the unit cell task pspw optimize ignore ================================================================================ 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 = Wed Aug 25 18:26:06 2010 compiled = Fri_Aug_20_12:08:24_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = diamond-pspw.nw prefix = diamond-pspw. data base = ./perm/diamond-pspw.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 31129601 doubles = 237.5 Mbytes stack = 31129601 doubles = 237.5 Mbytes global = 62259200 doubles = 475.0 Mbytes (distinct from heap & stack) total = 124518402 doubles = 950.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./scratch NWChem Input Module ------------------- Diamond 8 atom cubic cell - geometry and unit cell optimization --------------------------------------------------------------- !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.78000000 1.78000000 1.78000000 2 C 6.0000 0.00000000 0.00000000 1.78000000 3 C 6.0000 0.00000000 1.78000000 0.00000000 4 C 6.0000 1.78000000 0.00000000 0.00000000 5 C 6.0000 2.67000000 2.67000000 2.67000000 6 C 6.0000 0.89000000 0.89000000 2.67000000 7 C 6.0000 0.89000000 2.67000000 0.89000000 8 C 6.0000 2.67000000 0.89000000 0.89000000 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.560 0.000 0.000 > a2=< 0.000 3.560 0.000 > a3=< 0.000 0.000 3.560 > a= 3.560 b= 3.560 c= 3.560 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 45.1 reciprocal lattice vectors in a.u. b1=< 0.934 0.000 0.000 > b2=< 0.000 0.934 0.000 > b3=< 0.000 0.000 0.934 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 1 C | 2.91306 | 1.54153 6 C | 1 C | 2.91306 | 1.54153 6 C | 2 C | 2.91306 | 1.54153 7 C | 1 C | 2.91306 | 1.54153 7 C | 3 C | 2.91306 | 1.54153 8 C | 1 C | 2.91306 | 1.54153 8 C | 4 C | 2.91306 | 1.54153 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 C | 1 C | 6 C | 109.47 5 C | 1 C | 7 C | 109.47 5 C | 1 C | 8 C | 109.47 6 C | 1 C | 7 C | 109.47 6 C | 1 C | 8 C | 109.47 7 C | 1 C | 8 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 7 C | 3 C | 109.47 1 C | 8 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Diamond 8 atom cubic cell - geometry and unit cell optimization maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- INCLUDING STRESS !!!!!!!!!!!!!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 9 10 11 12 13 14 15 16 9 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 17 18 19 20 21 22 23 24 17 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 0.0000 22 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 0.0000 24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.6291 25 26 27 28 29 30 31 32 25 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 29 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 31 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 32 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 33 33 0.5000 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.78000000 1.78000000 1.78000000 2 C 6.0000 0.00000000 0.00000000 1.78000000 3 C 6.0000 0.00000000 1.78000000 0.00000000 4 C 6.0000 1.78000000 0.00000000 0.00000000 5 C 6.0000 2.67000000 2.67000000 2.67000000 6 C 6.0000 0.89000000 0.89000000 2.67000000 7 C 6.0000 0.89000000 2.67000000 0.89000000 8 C 6.0000 2.67000000 0.89000000 0.89000000 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.560 0.000 0.000 > a2=< 0.000 3.560 0.000 > a3=< 0.000 0.000 3.560 > a= 3.560 b= 3.560 c= 3.560 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 45.1 reciprocal lattice vectors in a.u. b1=< 0.934 0.000 0.000 > b2=< 0.000 0.934 0.000 > b3=< 0.000 0.000 0.934 > Atomic Mass ----------- C 12.000000 library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> **************************************************** * * * 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 Wed Aug 25 18:26:09 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 C Generated formatted_filename: ./perm/C.vpp random planewave guess, initial psi: diamond-pspw.movecs - spin, nalpha, nbeta: 1 16 0 input psi filename:./perm/diamond-pspw.movecs Warning - Gram-Schmidt being performed on psi: 16.0000000000000 10.2916313402693 16.0000000000000 5.70836865973073 number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.727 0.000 0.000 > a2=< 0.000 6.727 0.000 > a3=< 0.000 0.000 6.727 > reciprocal: b1=< 0.934 0.000 0.000 > b2=< 0.000 0.934 0.000 > b3=< 0.000 0.000 0.934 > lattice: a= 6.727 b= 6.727 c= 6.727 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 304.5 density cutoff= 70.000 fft= 28x 28x 28( 4205 waves 2103 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1485 waves 743 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:26:18 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ Warning: Lagrange Multiplier tolerance too high: 1.776356839400250E-015 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 15 steepest descent iterations performed 10 -0.3971906880E+02 -0.64967E+00 0.12795E+01 - 10 steepest descent iterations performed 20 -0.4297063571E+02 -0.92846E-01 0.95660E-01 - 10 steepest descent iterations performed 30 -0.4356234876E+02 -0.10673E+00 0.71201E-01 - 10 steepest descent iterations performed 40 -0.4445912927E+02 -0.37247E-01 0.49185E-01 - 10 steepest descent iterations performed 50 -0.4494631617E+02 -0.13366E-01 0.35011E-01 - 10 steepest descent iterations performed 60 -0.4504800058E+02 -0.14542E-02 0.68460E-02 70 -0.4505748792E+02 -0.76855E-04 0.88516E-03 80 -0.4505768187E+02 -0.28817E-05 0.62605E-05 90 -0.4505769172E+02 -0.15904E-06 0.78377E-06 100 -0.4505769182E+02 -0.92653E-07 0.72857E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:26:48 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4505769182E+02 ( -0.56322E+01/ion) total orbital energy: 0.6105459745E+01 ( 0.38159E+00/electron) hartree energy : 0.4294091360E+01 ( 0.26838E+00/electron) exc-corr energy : -0.1444654233E+02 ( -0.90291E+00/electron) ion-ion energy : -0.5124621968E+02 ( -0.64058E+01/ion) kinetic (planewave) : 0.3477051778E+02 ( 0.21732E+01/electron) V_local (planewave) : -0.1730018464E+02 ( -0.10813E+01/electron) V_nl (planewave) : -0.1129354299E+01 ( -0.70585E-01/electron) V_Coul (planewave) : 0.8588182720E+01 ( 0.53676E+00/electron) V_xc. (planewave) : -0.1882370181E+02 ( -0.11765E+01/electron) Virial Coefficient : -0.8244069938E+00 orbital energies: 0.5036739E+00 ( 13.706eV) 0.5036725E+00 ( 13.706eV) 0.5036713E+00 ( 13.706eV) 0.2701198E+00 ( 7.350eV) 0.2701180E+00 ( 7.350eV) 0.2701167E+00 ( 7.350eV) 0.2701160E+00 ( 7.350eV) 0.2701137E+00 ( 7.350eV) 0.2701116E+00 ( 7.350eV) 0.3486147E-01 ( 0.949eV) 0.3486029E-01 ( 0.949eV) 0.3485739E-01 ( 0.949eV) 0.3485290E-01 ( 0.948eV) 0.3485216E-01 ( 0.948eV) 0.3484997E-01 ( 0.948eV) -0.2881178E+00 ( -7.840eV) Total PSPW energy : -0.4505769182E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == 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 ( 0.8409, 0.8409, 0.8409 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( -0.0001, 0.0002, -0.0001 ) au |mu| = 0.0002 au, 0.0005 Debye == Molecular Dipole wrt Center of Mass == mu = ( 26.9096, 26.9099, 26.9096 ) au |mu| = 46.6090 au, 118.4613 Debye Translation force removed: ( 0.00002 0.00002 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.00002 0.00012 -0.00008 ) 2 C ( -0.00002 -0.00010 0.00010 ) 3 C ( -0.00002 -0.00006 0.00002 ) 4 C ( -0.00005 0.00000 -0.00001 ) 5 C ( -0.00001 0.00000 0.00009 ) 6 C ( 0.00009 0.00009 -0.00010 ) 7 C ( -0.00004 0.00007 -0.00006 ) 8 C ( 0.00003 -0.00011 0.00005 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.327344E-03 |F|/nion = 0.409180E-04 max|Fatom|= 0.159459E-03 ( 0.008eV/Angstrom) Outputing formatted_stress_filename: ./perm/C.vpp2 ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.04889 -0.00001 0.00001 ) ( -0.00001 -0.04885 -0.00002 ) ( 0.00001 -0.00002 -0.04885 ) =================================================== |S| = 0.84636E-01 pressure = -.489E-01 au = -.144E+02 Mbar = -.144E+04 GPa = -.142E+08 atm dE/da = -0.04889 dE/db = -0.04885 dE/dc = -0.04885 dE/dalpha = 0.00000 dE/dbeta = -0.00006 dE/dgamma = 0.00017 output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.737484E+01 main loop : 0.316526E+02 epilogue : 0.374439E-01 total : 0.390648E+02 cputime/step: 0.115100E+00 ( 275 evalulations, 91 linesearches) Time spent doing total step FFTs : 0.217765E+01 0.791874E-02 dot products : 0.681967E+00 0.247988E-02 geodesic : 0.803412E+00 0.292150E-02 ffm_dgemm : 0.151560E+00 0.551126E-03 fmf_dgemm : 0.579377E+00 0.210683E-02 m_diagonalize : 0.797454E-02 0.289983E-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 : 0.254424E+01 0.925177E-02 local pseudopotentials : 0.224686E-02 0.817039E-05 non-local pseudopotentials : 0.947477E+00 0.344537E-02 hartree potentials : 0.165987E-01 0.603589E-04 ion-ion interaction : 0.286020E+00 0.104007E-02 structure factors : 0.168197E-01 0.611625E-04 phase factors : 0.169277E-04 0.615553E-07 masking and packing : 0.762035E+00 0.277104E-02 queue fft : 0.605109E+01 0.220040E-01 queue fft (serial) : 0.363721E+01 0.132262E-01 queue fft (message passing): 0.230147E+01 0.836897E-02 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 Wed Aug 25 18:26:48 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -45.05769182 0.0D+00 0.04889 0.01474 0.00000 0.00000 42.3 ok ok **************************************************** * * * 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 Wed Aug 25 18:26:48 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.825 0.000 0.000 > a2=< 0.000 6.825 0.000 > a3=< 0.000 0.000 6.825 > reciprocal: b1=< 0.921 0.000 0.000 > b2=< 0.000 0.921 0.000 > b3=< 0.000 0.000 0.921 > lattice: a= 6.825 b= 6.825 c= 6.825 alpha= 89.999 beta= 90.000 gamma= 90.000 omega= 317.9 density cutoff= 70.000 fft= 28x 28x 28( 4463 waves 2232 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1560 waves 780 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:26:54 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507054807E+02 -0.50978E-04 0.14376E-02 20 -0.4507061160E+02 -0.84898E-07 0.24855E-06 30 -0.4507061164E+02 -0.33984E-07 0.49677E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:27:01 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507061164E+02 ( -0.56338E+01/ion) total orbital energy: 0.5497510423E+01 ( 0.34359E+00/electron) hartree energy : 0.4387695400E+01 ( 0.27423E+00/electron) exc-corr energy : -0.1430816252E+02 ( -0.89426E+00/electron) ion-ion energy : -0.5051243317E+02 ( -0.63141E+01/ion) kinetic (planewave) : 0.3417962204E+02 ( 0.21362E+01/electron) V_local (planewave) : -0.1778925786E+02 ( -0.11118E+01/electron) V_nl (planewave) : -0.1028075530E+01 ( -0.64255E-01/electron) V_Coul (planewave) : 0.8775390801E+01 ( 0.54846E+00/electron) V_xc. (planewave) : -0.1864016903E+02 ( -0.11650E+01/electron) Virial Coefficient : -0.8391582442E+00 orbital energies: 0.4759651E+00 ( 12.952eV) 0.4759460E+00 ( 12.951eV) 0.4759168E+00 ( 12.950eV) 0.2515583E+00 ( 6.845eV) 0.2515524E+00 ( 6.845eV) 0.2515509E+00 ( 6.845eV) 0.2515450E+00 ( 6.845eV) 0.2515409E+00 ( 6.845eV) 0.2515385E+00 ( 6.845eV) 0.1780334E-01 ( 0.484eV) 0.1779234E-01 ( 0.484eV) 0.1778956E-01 ( 0.484eV) 0.1778241E-01 ( 0.484eV) 0.1778041E-01 ( 0.484eV) 0.1777200E-01 ( 0.484eV) -0.2950788E+00 ( -8.030eV) Total PSPW energy : -0.4507061164E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == 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 = ( -0.0004, 0.0016, 0.0002 ) au |mu| = 0.0017 au, 0.0042 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0004, 0.0016, 0.0002 ) au |mu| = 0.0017 au, 0.0042 Debye output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.436980E+01 main loop : 0.883085E+01 epilogue : 0.371630E-01 total : 0.132378E+02 cputime/step: 0.180221E+00 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.368628E+00 0.752301E-02 dot products : 0.108059E+00 0.220529E-02 geodesic : 0.165838E+00 0.338444E-02 ffm_dgemm : 0.208903E-01 0.426333E-03 fmf_dgemm : 0.129812E+00 0.264923E-02 m_diagonalize : 0.185011E-02 0.377573E-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 : 0.434790E+00 0.887326E-02 local pseudopotentials : 0.223160E-03 0.455428E-05 non-local pseudopotentials : 0.176922E+00 0.361066E-02 hartree potentials : 0.365663E-02 0.746250E-04 ion-ion interaction : 0.503352E-01 0.102725E-02 structure factors : 0.369740E-02 0.754570E-04 phase factors : 0.128736E-04 0.262727E-06 masking and packing : 0.144144E+00 0.294171E-02 queue fft : 0.111546E+01 0.227644E-01 queue fft (serial) : 0.678426E+00 0.138454E-01 queue fft (message passing): 0.415224E+00 0.847395E-02 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 Wed Aug 25 18:27:01 2010 <<< Line search: step= 1.00 grad=-1.4D-02 hess= 1.4D-03 energy= -45.070612 mode=restrict new step= 4.00 predicted energy= -45.092491 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.88357221 1.88400619 1.88306712 2 C 6.0000 -0.00010290 -0.00040877 1.88383413 3 C 6.0000 -0.00007193 1.88315331 0.00013072 4 C 6.0000 1.88323777 0.00000352 -0.00007585 5 C 6.0000 2.82515178 2.82520709 2.82554671 6 C 6.0000 0.94211557 0.94215432 2.82466773 7 C 6.0000 0.94156784 2.82544011 0.94150504 8 C 6.0000 2.82536416 0.94123723 0.94189844 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.767 0.000 0.000 > a2=< 0.000 3.767 0.000 > a3=< 0.000 0.000 3.767 > a= 3.767 b= 3.767 c= 3.767 alpha= 89.998 beta= 90.001 gamma= 89.999 omega= 53.4 reciprocal lattice vectors in a.u. b1=< 0.883 0.000 0.000 > b2=< 0.000 0.883 0.000 > b3=< 0.000 0.000 0.883 > Atomic Mass ----------- C 12.000000 **************************************************** * * * 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 Wed Aug 25 18:27:01 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 7.119 0.000 0.000 > a2=< 0.000 7.118 0.000 > a3=< 0.000 0.000 7.118 > reciprocal: b1=< 0.883 0.000 0.000 > b2=< 0.000 0.883 0.000 > b3=< 0.000 0.000 0.883 > lattice: a= 7.119 b= 7.118 c= 7.118 alpha= 89.998 beta= 90.001 gamma= 89.999 omega= 360.7 density cutoff= 70.000 fft= 28x 28x 28( 5030 waves 2515 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1788 waves 894 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:27:10 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4506431418E+02 -0.48729E-03 0.11942E-01 20 -0.4506493398E+02 -0.98790E-06 0.26591E-05 30 -0.4506493495E+02 -0.92108E-07 0.30654E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:27:20 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4506493495E+02 ( -0.56331E+01/ion) total orbital energy: 0.3830371949E+01 ( 0.23940E+00/electron) hartree energy : 0.4669109192E+01 ( 0.29182E+00/electron) exc-corr energy : -0.1392167658E+02 ( -0.87010E+00/electron) ion-ion energy : -0.4843196539E+02 ( -0.60540E+01/ion) kinetic (planewave) : 0.3257986074E+02 ( 0.20362E+01/electron) V_local (planewave) : -0.1921614441E+02 ( -0.12010E+01/electron) V_nl (planewave) : -0.7441184995E+00 ( -0.46507E-01/electron) V_Coul (planewave) : 0.9338218385E+01 ( 0.58364E+00/electron) V_xc. (planewave) : -0.1812744426E+02 ( -0.11330E+01/electron) Virial Coefficient : -0.8824312977E+00 orbital energies: 0.3995161E+00 ( 10.871eV) 0.3994447E+00 ( 10.870eV) 0.3993356E+00 ( 10.867eV) 0.2010769E+00 ( 5.472eV) 0.2010509E+00 ( 5.471eV) 0.2010456E+00 ( 5.471eV) 0.2010213E+00 ( 5.470eV) 0.2010082E+00 ( 5.470eV) 0.2009990E+00 ( 5.470eV) -0.2917747E-01 ( -0.794eV) -0.2922469E-01 ( -0.795eV) -0.2923844E-01 ( -0.796eV) -0.2926730E-01 ( -0.796eV) -0.2927289E-01 ( -0.797eV) -0.2931043E-01 ( -0.798eV) -0.3138210E+00 ( -8.540eV) Total PSPW energy : -0.4506493495E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0001, -0.0002, 0.0000 ) spin down ( 0.0001, -0.0002, 0.0000 ) total ( 0.0001, -0.0002, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( -0.0020, 0.0065, 0.0011 ) au |mu| = 0.0069 au, 0.0175 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0020, 0.0064, 0.0012 ) au |mu| = 0.0069 au, 0.0174 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.00003 -0.00031 0.00017 ) 2 C ( 0.00014 0.00035 -0.00026 ) 3 C ( 0.00014 0.00013 -0.00007 ) 4 C ( 0.00022 0.00011 0.00001 ) 5 C ( -0.00004 -0.00009 -0.00020 ) 6 C ( -0.00032 -0.00023 0.00028 ) 7 C ( 0.00001 -0.00024 0.00016 ) 8 C ( -0.00017 0.00027 -0.00008 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.961652E-03 |F|/nion = 0.120206E-03 max|Fatom|= 0.486987E-03 ( 0.025eV/Angstrom) pseudopotential is not correctly formatted: C.vpp2 Outputing formatted_stress_filename: ./perm/C.vpp2 ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.04796 0.00001 -0.00001 ) ( 0.00001 0.04790 0.00004 ) ( -0.00001 0.00004 0.04790 ) =================================================== |S| = 0.82997E-01 pressure = 0.479E-01 au = 0.141E+02 Mbar = 0.141E+04 GPa = 0.139E+08 atm dE/da = 0.04796 dE/db = 0.04790 dE/dc = 0.04790 dE/dalpha = 0.00001 dE/dbeta = 0.00005 dE/dgamma = -0.00031 output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.590556E+01 main loop : 0.129477E+02 epilogue : 0.561819E-01 total : 0.189094E+02 cputime/step: 0.239772E+00 ( 54 evalulations, 24 linesearches) Time spent doing total step FFTs : 0.434795E+00 0.805175E-02 dot products : 0.185383E+00 0.343302E-02 geodesic : 0.235298E+00 0.435737E-02 ffm_dgemm : 0.278523E-01 0.515784E-03 fmf_dgemm : 0.173897E+00 0.322031E-02 m_diagonalize : 0.220297E-02 0.407957E-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 : 0.508145E+00 0.941010E-02 local pseudopotentials : 0.259709E-02 0.480943E-04 non-local pseudopotentials : 0.267655E+00 0.495658E-02 hartree potentials : 0.465298E-02 0.861662E-04 ion-ion interaction : 0.165659E+00 0.306775E-02 structure factors : 0.586579E-02 0.108626E-03 phase factors : 0.119199E-04 0.220739E-06 masking and packing : 0.158753E+00 0.293987E-02 queue fft : 0.130064E+01 0.240859E-01 queue fft (serial) : 0.809244E+00 0.149860E-01 queue fft (message passing): 0.468160E+00 0.866964E-02 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 Wed Aug 25 18:27:20 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.06493495 -7.2D-03 0.04796 0.01450 0.11786 0.39108 74.5 Restricting large step in mode 1 eval= 2.5D-01 step=-3.4D-01 new=-3.0D-01 **************************************************** * * * 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 Wed Aug 25 18:27:20 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs Warning - Gram-Schmidt being performed on psi: 16.0000000000000 15.9999445471374 16.0000000000000 5.545286264130311E-005 number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.945 0.000 0.000 > a2=< 0.000 6.945 0.000 > a3=< 0.000 0.000 6.945 > reciprocal: b1=< 0.905 0.000 0.000 > b2=< 0.000 0.905 0.000 > b3=< 0.000 0.000 0.905 > lattice: a= 6.945 b= 6.945 c= 6.945 alpha= 89.999 beta= 90.001 gamma= 89.999 omega= 335.0 density cutoff= 70.000 fft= 28x 28x 28( 4718 waves 2359 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1644 waves 822 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:27:26 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507665778E+02 -0.13829E-03 0.44689E-02 20 -0.4507683140E+02 -0.24166E-06 0.58406E-06 30 -0.4507683155E+02 -0.51851E-07 0.34168E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:27:35 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507683155E+02 ( -0.56346E+01/ion) total orbital energy: 0.4787009730E+01 ( 0.29919E+00/electron) hartree energy : 0.4502770693E+01 ( 0.28142E+00/electron) exc-corr energy : -0.1414516535E+02 ( -0.88407E+00/electron) ion-ion energy : -0.4963981167E+02 ( -0.62050E+01/ion) kinetic (planewave) : 0.3349700505E+02 ( 0.20936E+01/electron) V_local (planewave) : -0.1838151208E+02 ( -0.11488E+01/electron) V_nl (planewave) : -0.9101181997E+00 ( -0.56882E-01/electron) V_Coul (planewave) : 0.9005541386E+01 ( 0.56285E+00/electron) V_xc. (planewave) : -0.1842390643E+02 ( -0.11515E+01/electron) Virial Coefficient : -0.8570914109E+00 orbital energies: 0.4430307E+00 ( 12.056eV) 0.4429725E+00 ( 12.054eV) 0.4429502E+00 ( 12.053eV) 0.2301170E+00 ( 6.262eV) 0.2300953E+00 ( 6.261eV) 0.2300926E+00 ( 6.261eV) 0.2300920E+00 ( 6.261eV) 0.2300889E+00 ( 6.261eV) 0.2300804E+00 ( 6.261eV) -0.2132346E-02 ( -0.058eV) -0.2140391E-02 ( -0.058eV) -0.2144392E-02 ( -0.058eV) -0.2146082E-02 ( -0.058eV) -0.2154828E-02 ( -0.059eV) -0.2162662E-02 ( -0.059eV) -0.3031339E+00 ( -8.249eV) Total PSPW energy : -0.4507683155E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == 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 = ( 0.0011, 0.0014, -0.0003 ) au |mu| = 0.0018 au, 0.0046 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0011, 0.0014, -0.0003 ) au |mu| = 0.0018 au, 0.0046 Debye output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.444075E+01 main loop : 0.984383E+01 epilogue : 0.581582E-01 total : 0.143427E+02 cputime/step: 0.196877E+00 ( 50 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.417052E+00 0.834104E-02 dot products : 0.120870E+00 0.241739E-02 geodesic : 0.189719E+00 0.379437E-02 ffm_dgemm : 0.245417E-01 0.490833E-03 fmf_dgemm : 0.151823E+00 0.303646E-02 m_diagonalize : 0.204037E-02 0.408074E-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 : 0.483539E+00 0.967077E-02 local pseudopotentials : 0.256062E-03 0.512123E-05 non-local pseudopotentials : 0.198792E+00 0.397584E-02 hartree potentials : 0.414228E-02 0.828457E-04 ion-ion interaction : 0.512249E-01 0.102450E-02 structure factors : 0.429082E-02 0.858164E-04 phase factors : 0.159740E-04 0.319481E-06 masking and packing : 0.148817E+00 0.297634E-02 queue fft : 0.111139E+01 0.222278E-01 queue fft (serial) : 0.633067E+00 0.126613E-01 queue fft (message passing): 0.452817E+00 0.905634E-02 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 Wed Aug 25 18:27:35 2010 <<< Line search: step= 1.00 grad=-2.5D-02 hess= 1.3D-02 energy= -45.076832 mode=accept new step= 1.00 predicted energy= -45.076832 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.83770442 1.83777393 1.83747391 2 C 6.0000 0.00002482 -0.00004775 1.83770048 3 C 6.0000 0.00003945 1.83751225 0.00002891 4 C 6.0000 1.83760689 0.00007162 -0.00004400 5 C 6.0000 2.75636476 2.75637857 2.75653219 6 C 6.0000 0.91885229 0.91892392 2.75627837 7 C 6.0000 0.91870365 2.75643945 0.91875943 8 C 6.0000 2.75642272 0.91866161 0.91886662 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.675 0.000 0.000 > a2=< 0.000 3.675 0.000 > a3=< 0.000 0.000 3.675 > a= 3.675 b= 3.675 c= 3.675 alpha= 89.999 beta= 90.001 gamma= 89.999 omega= 49.6 reciprocal lattice vectors in a.u. b1=< 0.905 0.000 0.000 > b2=< 0.000 0.905 0.000 > b3=< 0.000 0.000 0.905 > Atomic Mass ----------- C 12.000000 **************************************************** * * * 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 Wed Aug 25 18:27:35 2010 <<< ================ input data ======================== input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.945 0.000 0.000 > a2=< 0.000 6.945 0.000 > a3=< 0.000 0.000 6.945 > reciprocal: b1=< 0.905 0.000 0.000 > b2=< 0.000 0.905 0.000 > b3=< 0.000 0.000 0.905 > lattice: a= 6.945 b= 6.945 c= 6.945 alpha= 89.999 beta= 90.001 gamma= 89.999 omega= 335.0 density cutoff= 70.000 fft= 28x 28x 28( 4718 waves 2359 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1644 waves 822 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:27:40 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507683157E+02 -0.21485E-07 0.25175E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:27:45 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507683157E+02 ( -0.56346E+01/ion) total orbital energy: 0.4787004521E+01 ( 0.29919E+00/electron) hartree energy : 0.4502764958E+01 ( 0.28142E+00/electron) exc-corr energy : -0.1414516326E+02 ( -0.88407E+00/electron) ion-ion energy : -0.4963981167E+02 ( -0.62050E+01/ion) kinetic (planewave) : 0.3349700764E+02 ( 0.20936E+01/electron) V_local (planewave) : -0.1838150664E+02 ( -0.11488E+01/electron) V_nl (planewave) : -0.9101226062E+00 ( -0.56883E-01/electron) V_Coul (planewave) : 0.9005529916E+01 ( 0.56285E+00/electron) V_xc. (planewave) : -0.1842390380E+02 ( -0.11515E+01/electron) Virial Coefficient : -0.8570915775E+00 orbital energies: 0.4430305E+00 ( 12.056eV) 0.4429723E+00 ( 12.054eV) 0.4429500E+00 ( 12.053eV) 0.2301168E+00 ( 6.262eV) 0.2300951E+00 ( 6.261eV) 0.2300924E+00 ( 6.261eV) 0.2300918E+00 ( 6.261eV) 0.2300887E+00 ( 6.261eV) 0.2300803E+00 ( 6.261eV) -0.2132493E-02 ( -0.058eV) -0.2140543E-02 ( -0.058eV) -0.2144542E-02 ( -0.058eV) -0.2146225E-02 ( -0.058eV) -0.2154977E-02 ( -0.059eV) -0.2162806E-02 ( -0.059eV) -0.3031340E+00 ( -8.249eV) Total PSPW energy : -0.4507683157E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == 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 = ( 0.0011, 0.0014, -0.0003 ) au |mu| = 0.0018 au, 0.0046 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0011, 0.0014, -0.0003 ) au |mu| = 0.0018 au, 0.0046 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 C ( -0.00003 0.00001 -0.00004 ) 2 C ( -0.00006 -0.00006 0.00008 ) 3 C ( -0.00007 -0.00009 0.00003 ) 4 C ( -0.00010 0.00000 0.00001 ) 5 C ( 0.00006 0.00001 0.00003 ) 6 C ( 0.00009 0.00007 -0.00006 ) 7 C ( 0.00003 0.00005 -0.00005 ) 8 C ( 0.00007 0.00001 0.00001 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.267438E-03 |F|/nion = 0.334298E-04 max|Fatom|= 0.133196E-03 ( 0.007eV/Angstrom) pseudopotential is not correctly formatted: C.vpp2 Outputing formatted_stress_filename: ./perm/C.vpp2 ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00985 0.00001 -0.00001 ) ( 0.00001 0.00982 0.00001 ) ( -0.00001 0.00001 0.00982 ) =================================================== |S| = 0.17031E-01 pressure = 0.983E-02 au = 0.289E+01 Mbar = 0.289E+03 GPa = 0.286E+07 atm dE/da = 0.00985 dE/db = 0.00982 dE/dc = 0.00982 dE/dalpha = 0.00000 dE/dbeta = 0.00009 dE/dgamma = -0.00010 output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.357829E+01 main loop : 0.689953E+01 epilogue : 0.514939E-01 total : 0.105293E+02 cputime/step: 0.172488E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.377733E-01 0.944334E-02 dot products : 0.463133E-01 0.115783E-01 geodesic : 0.581193E-02 0.145298E-02 ffm_dgemm : 0.110197E-02 0.275493E-03 fmf_dgemm : 0.512099E-02 0.128025E-02 m_diagonalize : 0.174045E-03 0.435111E-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 : 0.449677E-01 0.112419E-01 local pseudopotentials : 0.252008E-02 0.630021E-03 non-local pseudopotentials : 0.650587E-01 0.162647E-01 hartree potentials : 0.390767E-03 0.976918E-04 ion-ion interaction : 0.126617E+00 0.316542E-01 structure factors : 0.204418E-02 0.511045E-03 phase factors : 0.181188E-04 0.452970E-05 masking and packing : 0.153388E-01 0.383471E-02 queue fft : 0.845129E-01 0.211282E-01 queue fft (serial) : 0.478353E-01 0.119588E-01 queue fft (message passing): 0.351705E-01 0.879261E-02 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 Wed Aug 25 18:27:45 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -45.07683157 -1.2D-02 0.00985 0.00298 0.05222 0.17330 99.4 **************************************************** * * * 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 Wed Aug 25 18:27:45 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs Warning - Gram-Schmidt being performed on psi: 16.0000000000000 15.9999917642133 16.0000000000000 8.235786697952108E-006 number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.900 0.000 0.000 > a2=< 0.000 6.900 0.000 > a3=< 0.000 0.000 6.900 > reciprocal: b1=< 0.911 0.000 0.000 > b2=< 0.000 0.911 0.000 > b3=< 0.000 0.000 0.911 > lattice: a= 6.900 b= 6.900 c= 6.900 alpha= 89.999 beta= 90.000 gamma= 90.000 omega= 328.6 density cutoff= 70.000 fft= 28x 28x 28( 4547 waves 2274 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:27:50 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507686034E+02 -0.86948E-05 0.29478E-03 20 -0.4507687196E+02 -0.56775E-07 0.39112E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:27:56 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507687196E+02 ( -0.56346E+01/ion) total orbital energy: 0.5046265902E+01 ( 0.31539E+00/electron) hartree energy : 0.4459959685E+01 ( 0.27875E+00/electron) exc-corr energy : -0.1420527206E+02 ( -0.88783E+00/electron) ion-ion energy : -0.4996152340E+02 ( -0.62452E+01/ion) kinetic (planewave) : 0.3374834087E+02 ( 0.21093E+01/electron) V_local (planewave) : -0.1816358587E+02 ( -0.11352E+01/electron) V_nl (planewave) : -0.9547911876E+00 ( -0.59674E-01/electron) V_Coul (planewave) : 0.8919919371E+01 ( 0.55749E+00/electron) V_xc. (planewave) : -0.1850361727E+02 ( -0.11565E+01/electron) Virial Coefficient : -0.8504736597E+00 orbital energies: 0.4549011E+00 ( 12.379eV) 0.4548460E+00 ( 12.377eV) 0.4547362E+00 ( 12.374eV) 0.2379750E+00 ( 6.476eV) 0.2379677E+00 ( 6.475eV) 0.2379618E+00 ( 6.475eV) 0.2379473E+00 ( 6.475eV) 0.2379414E+00 ( 6.475eV) 0.2379382E+00 ( 6.475eV) 0.5211049E-02 ( 0.142eV) 0.5200724E-02 ( 0.142eV) 0.5194536E-02 ( 0.141eV) 0.5181679E-02 ( 0.141eV) 0.5175383E-02 ( 0.141eV) 0.5160842E-02 ( 0.140eV) -0.3002059E+00 ( -8.169eV) Total PSPW energy : -0.4507687196E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0001, 0.0000, 0.0000 ) spin down ( 0.0001, 0.0000, 0.0000 ) total ( 0.0001, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( -0.0019, -0.0005, 0.0007 ) au |mu| = 0.0021 au, 0.0054 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0020, -0.0005, 0.0007 ) au |mu| = 0.0021 au, 0.0054 Debye output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.466686E+01 main loop : 0.626714E+01 epilogue : 0.576405E+00 total : 0.115104E+02 cputime/step: 0.156678E+00 ( 40 evalulations, 18 linesearches) Time spent doing total step FFTs : 0.319111E+00 0.797777E-02 dot products : 0.999240E-01 0.249810E-02 geodesic : 0.144873E+00 0.362182E-02 ffm_dgemm : 0.212856E-01 0.532140E-03 fmf_dgemm : 0.114716E+00 0.286790E-02 m_diagonalize : 0.177286E-02 0.443216E-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 : 0.374956E+00 0.937390E-02 local pseudopotentials : 0.228882E-03 0.572205E-05 non-local pseudopotentials : 0.153141E+00 0.382854E-02 hartree potentials : 0.331974E-02 0.829935E-04 ion-ion interaction : 0.344460E-01 0.861150E-03 structure factors : 0.284719E-02 0.711799E-04 phase factors : 0.119199E-04 0.297998E-06 masking and packing : 0.110816E+00 0.277041E-02 queue fft : 0.844792E+00 0.211198E-01 queue fft (serial) : 0.501568E+00 0.125392E-01 queue fft (message passing): 0.327837E+00 0.819593E-02 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 Wed Aug 25 18:27:57 2010 <<< Line search: step= 1.00 grad=-1.3D-03 hess= 1.3D-03 energy= -45.076872 mode=downhill new step= 0.52 predicted energy= -45.077172 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.83156602 1.83167063 1.83135162 2 C 6.0000 -0.00001674 -0.00009624 1.83165848 3 C 6.0000 -0.00002061 1.83134756 0.00005094 4 C 6.0000 1.83142289 0.00005990 -0.00003109 5 C 6.0000 2.74724875 2.74723559 2.74740144 6 C 6.0000 0.91587316 0.91592142 2.74708413 7 C 6.0000 0.91567786 2.74732642 0.91567449 8 C 6.0000 2.74731491 0.91561285 0.91582481 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.663 0.000 0.000 > a2=< 0.000 3.663 0.000 > a3=< 0.000 0.000 3.663 > a= 3.663 b= 3.663 c= 3.663 alpha= 89.999 beta= 90.000 gamma= 90.000 omega= 49.1 reciprocal lattice vectors in a.u. b1=< 0.908 0.000 0.000 > b2=< 0.000 0.908 0.000 > b3=< 0.000 0.000 0.908 > Atomic Mass ----------- C 12.000000 **************************************************** * * * 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 Wed Aug 25 18:27:57 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.922 0.000 0.000 > a2=< 0.000 6.922 0.000 > a3=< 0.000 0.000 6.922 > reciprocal: b1=< 0.908 0.000 0.000 > b2=< 0.000 0.908 0.000 > b3=< 0.000 0.000 0.908 > lattice: a= 6.922 b= 6.922 c= 6.922 alpha= 89.999 beta= 90.000 gamma= 90.000 omega= 331.7 density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:28:03 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507677692E+02 -0.19905E-05 0.68134E-04 20 -0.4507677955E+02 -0.58054E-07 0.84479E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:28:09 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507677955E+02 ( -0.56346E+01/ion) total orbital energy: 0.4920226462E+01 ( 0.30751E+00/electron) hartree energy : 0.4480581684E+01 ( 0.28004E+00/electron) exc-corr energy : -0.1417599360E+02 ( -0.88600E+00/electron) ion-ion energy : -0.4980522813E+02 ( -0.62257E+01/ion) kinetic (planewave) : 0.3362552941E+02 ( 0.21016E+01/electron) V_local (planewave) : -0.1826887113E+02 ( -0.11418E+01/electron) V_nl (planewave) : -0.9327977840E+00 ( -0.58300E-01/electron) V_Coul (planewave) : 0.8961163368E+01 ( 0.56007E+00/electron) V_xc. (planewave) : -0.1846479740E+02 ( -0.11540E+01/electron) Virial Coefficient : -0.8536758663E+00 orbital energies: 0.4490783E+00 ( 12.220eV) 0.4490613E+00 ( 12.220eV) 0.4490327E+00 ( 12.219eV) 0.2341375E+00 ( 6.371eV) 0.2341360E+00 ( 6.371eV) 0.2341342E+00 ( 6.371eV) 0.2341316E+00 ( 6.371eV) 0.2341259E+00 ( 6.371eV) 0.2341241E+00 ( 6.371eV) 0.1640988E-02 ( 0.045eV) 0.1635239E-02 ( 0.044eV) 0.1633121E-02 ( 0.044eV) 0.1630871E-02 ( 0.044eV) 0.1629143E-02 ( 0.044eV) 0.1618440E-02 ( 0.044eV) -0.3016362E+00 ( -8.208eV) Total PSPW energy : -0.4507677955E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == 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 = ( -0.0005, 0.0004, 0.0002 ) au |mu| = 0.0007 au, 0.0017 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0005, 0.0004, 0.0002 ) au |mu| = 0.0007 au, 0.0017 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.00004 0.00000 -0.00001 ) 2 C ( 0.00004 0.00004 -0.00002 ) 3 C ( 0.00004 0.00002 -0.00001 ) 4 C ( 0.00004 0.00003 -0.00001 ) 5 C ( -0.00003 -0.00003 0.00000 ) 6 C ( -0.00005 -0.00003 0.00003 ) 7 C ( -0.00003 -0.00003 0.00002 ) 8 C ( -0.00004 0.00000 0.00001 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.139716E-03 |F|/nion = 0.174645E-04 max|Fatom|= 0.635804E-04 ( 0.003eV/Angstrom) pseudopotential is not correctly formatted: C.vpp2 Outputing formatted_stress_filename: ./perm/C.vpp2 ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00422 0.00000 0.00000 ) ( 0.00000 0.00420 0.00002 ) ( 0.00000 0.00002 0.00420 ) =================================================== |S| = 0.72816E-02 pressure = 0.420E-02 au = 0.124E+01 Mbar = 0.124E+03 GPa = 0.122E+07 atm dE/da = 0.00422 dE/db = 0.00420 dE/dc = 0.00420 dE/dalpha = 0.00000 dE/dbeta = 0.00001 dE/dgamma = -0.00013 output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.427177E+01 main loop : 0.816511E+01 epilogue : 0.521340E-01 total : 0.124890E+02 cputime/step: 0.226809E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.279590E+00 0.776640E-02 dot products : 0.112447E+00 0.312354E-02 geodesic : 0.124400E+00 0.345555E-02 ffm_dgemm : 0.162664E-01 0.451844E-03 fmf_dgemm : 0.101506E+00 0.281962E-02 m_diagonalize : 0.144027E-02 0.400075E-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 : 0.327031E+00 0.908420E-02 local pseudopotentials : 0.246286E-02 0.684129E-04 non-local pseudopotentials : 0.171143E+00 0.475396E-02 hartree potentials : 0.277448E-02 0.770688E-04 ion-ion interaction : 0.145750E+00 0.404862E-02 structure factors : 0.379131E-02 0.105314E-03 phase factors : 0.126362E-04 0.351005E-06 masking and packing : 0.101564E+00 0.282123E-02 queue fft : 0.717533E+00 0.199315E-01 queue fft (serial) : 0.411260E+00 0.114239E-01 queue fft (message passing): 0.293785E+00 0.816069E-02 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 Wed Aug 25 18:28:09 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -45.07677955 5.2D-05 0.00422 0.00128 0.00695 0.02309 123.4 Restricting overall step due to uphill motion. alpha= 0.50 **************************************************** * * * 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 Wed Aug 25 18:28:09 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.913 0.000 0.000 > a2=< 0.000 6.913 0.000 > a3=< 0.000 0.000 6.913 > reciprocal: b1=< 0.909 0.000 0.000 > b2=< 0.000 0.909 0.000 > b3=< 0.000 0.000 0.909 > lattice: a= 6.913 b= 6.913 c= 6.913 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 330.4 density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:28:14 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507685937E+02 -0.30800E-06 0.10907E-04 20 -0.4507685974E+02 -0.66610E-07 0.10222E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:28:19 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507685974E+02 ( -0.56346E+01/ion) total orbital energy: 0.4970203385E+01 ( 0.31064E+00/electron) hartree energy : 0.4472326289E+01 ( 0.27952E+00/electron) exc-corr energy : -0.1418760350E+02 ( -0.88673E+00/electron) ion-ion energy : -0.4986732528E+02 ( -0.62334E+01/ion) kinetic (planewave) : 0.3367396848E+02 ( 0.21046E+01/electron) V_local (planewave) : -0.1822687252E+02 ( -0.11392E+01/electron) V_nl (planewave) : -0.9413532119E+00 ( -0.58835E-01/electron) V_Coul (planewave) : 0.8944652577E+01 ( 0.55904E+00/electron) V_xc. (planewave) : -0.1848019194E+02 ( -0.11550E+01/electron) Virial Coefficient : -0.8524022083E+00 orbital energies: 0.4513825E+00 ( 12.283eV) 0.4513371E+00 ( 12.282eV) 0.4513170E+00 ( 12.281eV) 0.2356611E+00 ( 6.413eV) 0.2356496E+00 ( 6.412eV) 0.2356476E+00 ( 6.412eV) 0.2356453E+00 ( 6.412eV) 0.2356435E+00 ( 6.412eV) 0.2356379E+00 ( 6.412eV) 0.3049244E-02 ( 0.083eV) 0.3047046E-02 ( 0.083eV) 0.3046159E-02 ( 0.083eV) 0.3039554E-02 ( 0.083eV) 0.3036372E-02 ( 0.083eV) 0.3031549E-02 ( 0.082eV) -0.3010698E+00 ( -8.193eV) Total PSPW energy : -0.4507685974E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == 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 = ( 0.0008, 0.0006, -0.0002 ) au |mu| = 0.0011 au, 0.0027 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0008, 0.0006, -0.0002 ) au |mu| = 0.0011 au, 0.0027 Debye output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.336754E+01 main loop : 0.676333E+01 epilogue : 0.525610E-01 total : 0.101834E+02 cputime/step: 0.225444E+00 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.232336E+00 0.774454E-02 dot products : 0.699100E-01 0.233033E-02 geodesic : 0.999861E-01 0.333287E-02 ffm_dgemm : 0.133081E-01 0.443603E-03 fmf_dgemm : 0.811962E-01 0.270654E-02 m_diagonalize : 0.118803E-02 0.396009E-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 : 0.269110E+00 0.897032E-02 local pseudopotentials : 0.249147E-03 0.830491E-05 non-local pseudopotentials : 0.117378E+00 0.391260E-02 hartree potentials : 0.227714E-02 0.759045E-04 ion-ion interaction : 0.354130E-01 0.118043E-02 structure factors : 0.246096E-02 0.820319E-04 phase factors : 0.159740E-04 0.532468E-06 masking and packing : 0.863494E-01 0.287831E-02 queue fft : 0.588516E+00 0.196172E-01 queue fft (serial) : 0.338708E+00 0.112903E-01 queue fft (message passing): 0.239928E+00 0.799761E-02 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 Wed Aug 25 18:28:19 2010 <<< Line search: step= 0.50 grad=-2.2D-04 hess= 1.1D-04 energy= -45.076860 mode=downhill new step= 0.95 predicted energy= -45.076883 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.82728720 1.82730936 1.82700518 2 C 6.0000 0.00006984 -0.00002043 1.82726117 3 C 6.0000 0.00006345 1.82707237 0.00000439 4 C 6.0000 1.82717058 0.00011106 -0.00005095 5 C 6.0000 2.74065205 2.74065788 2.74086422 6 C 6.0000 0.91358342 0.91365346 2.74063793 7 C 6.0000 0.91343966 2.74073830 0.91353176 8 C 6.0000 2.74070033 0.91344208 0.91365591 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.654 0.000 0.000 > a2=< 0.000 3.654 0.000 > a3=< 0.000 0.000 3.654 > a= 3.654 b= 3.654 c= 3.654 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 48.8 reciprocal lattice vectors in a.u. b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > Atomic Mass ----------- C 12.000000 **************************************************** * * * 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 Wed Aug 25 18:28:19 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 329.3 density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:28:23 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688262E+02 -0.27892E-06 0.88398E-05 20 -0.4507688287E+02 -0.95349E-07 0.66762E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:28:29 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688287E+02 ( -0.56346E+01/ion) total orbital energy: 0.5015516090E+01 ( 0.31347E+00/electron) hartree energy : 0.4464862503E+01 ( 0.27905E+00/electron) exc-corr energy : -0.1419811693E+02 ( -0.88738E+00/electron) ion-ion energy : -0.4992355318E+02 ( -0.62404E+01/ion) kinetic (planewave) : 0.3371825561E+02 ( 0.21074E+01/electron) V_local (planewave) : -0.1818894915E+02 ( -0.11368E+01/electron) V_nl (planewave) : -0.9493817263E+00 ( -0.59336E-01/electron) V_Coul (planewave) : 0.8929725006E+01 ( 0.55811E+00/electron) V_xc. (planewave) : -0.1849413365E+02 ( -0.11559E+01/electron) Virial Coefficient : -0.8512522075E+00 orbital energies: 0.4535129E+00 ( 12.341eV) 0.4534013E+00 ( 12.338eV) 0.4533472E+00 ( 12.336eV) 0.2370459E+00 ( 6.450eV) 0.2370326E+00 ( 6.450eV) 0.2370274E+00 ( 6.450eV) 0.2370160E+00 ( 6.450eV) 0.2370109E+00 ( 6.449eV) 0.2370005E+00 ( 6.449eV) 0.4341391E-02 ( 0.118eV) 0.4334225E-02 ( 0.118eV) 0.4328222E-02 ( 0.118eV) 0.4312821E-02 ( 0.117eV) 0.4306660E-02 ( 0.117eV) 0.4296359E-02 ( 0.117eV) -0.3005565E+00 ( -8.179eV) Total PSPW energy : -0.4507688287E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( -0.0001, 0.0000, 0.0000 ) spin down ( -0.0001, 0.0000, 0.0000 ) total ( -0.0001, 0.0000, 0.0000 ) ionic ( -0.8632, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( 0.0020, 0.0009, -0.0006 ) au |mu| = 0.0023 au, 0.0058 Debye == Molecular Dipole wrt Center of Mass == mu = ( -27.6207, 0.0008, -0.0006 ) au |mu| = 27.6207 au, 70.2008 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 C ( -0.00013 -0.00007 0.00004 ) 2 C ( -0.00013 -0.00008 0.00004 ) 3 C ( -0.00013 -0.00007 0.00004 ) 4 C ( -0.00013 -0.00008 0.00004 ) 5 C ( 0.00013 0.00008 -0.00004 ) 6 C ( 0.00013 0.00007 -0.00004 ) 7 C ( 0.00013 0.00008 -0.00004 ) 8 C ( 0.00013 0.00007 -0.00004 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.439482E-03 |F|/nion = 0.549353E-04 max|Fatom|= 0.159400E-03 ( 0.008eV/Angstrom) pseudopotential is not correctly formatted: C.vpp2 Outputing formatted_stress_filename: ./perm/C.vpp2 ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 0.00001 -0.00002 ) ( 0.00001 -0.00002 -0.00002 ) ( -0.00002 -0.00002 -0.00002 ) =================================================== |S| = 0.44463E-04 pressure = -.148E-04 au = -.437E-02 Mbar = -.437E+00 GPa = -.431E+04 atm dE/da = -0.00001 dE/db = -0.00002 dE/dc = -0.00002 dE/dalpha = 0.00000 dE/dbeta = 0.00010 dE/dgamma = 0.00006 output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.267442E+01 main loop : 0.755446E+01 epilogue : 0.373209E-01 total : 0.102662E+02 cputime/step: 0.269802E+00 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.214877E+00 0.767417E-02 dot products : 0.919222E-01 0.328294E-02 geodesic : 0.930145E-01 0.332195E-02 ffm_dgemm : 0.121353E-01 0.433403E-03 fmf_dgemm : 0.762238E-01 0.272228E-02 m_diagonalize : 0.110244E-02 0.393728E-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 : 0.254296E+00 0.908200E-02 local pseudopotentials : 0.242472E-02 0.865970E-04 non-local pseudopotentials : 0.145789E+00 0.520676E-02 hartree potentials : 0.222158E-02 0.793423E-04 ion-ion interaction : 0.145394E+00 0.519265E-02 structure factors : 0.379917E-02 0.135685E-03 phase factors : 0.128736E-04 0.459772E-06 masking and packing : 0.819801E-01 0.292786E-02 queue fft : 0.561745E+00 0.200623E-01 queue fft (serial) : 0.320829E+00 0.114582E-01 queue fft (message passing): 0.230267E+00 0.822383E-02 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 Wed Aug 25 18:28:30 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -45.07688287 -1.0D-04 0.00092 0.00053 0.00495 0.01644 143.8 **************************************************** * * * 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 Wed Aug 25 18:28:30 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 89.999 beta= 90.000 gamma= 90.000 omega= 329.3 density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:28:34 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688293E+02 -0.56514E-08 0.35340E-06 20 -0.4507688293E+02 -0.33418E-08 0.12084E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:28:38 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688293E+02 ( -0.56346E+01/ion) total orbital energy: 0.5015436008E+01 ( 0.31346E+00/electron) hartree energy : 0.4465034026E+01 ( 0.27906E+00/electron) exc-corr energy : -0.1419812360E+02 ( -0.88738E+00/electron) ion-ion energy : -0.4992329950E+02 ( -0.62404E+01/ion) kinetic (planewave) : 0.3371842553E+02 ( 0.21074E+01/electron) V_local (planewave) : -0.1818943941E+02 ( -0.11368E+01/electron) V_nl (planewave) : -0.9494799786E+00 ( -0.59342E-01/electron) V_Coul (planewave) : 0.8930068053E+01 ( 0.55813E+00/electron) V_xc. (planewave) : -0.1849413819E+02 ( -0.11559E+01/electron) Virial Coefficient : -0.8512553321E+00 orbital energies: 0.4535013E+00 ( 12.340eV) 0.4534375E+00 ( 12.339eV) 0.4533089E+00 ( 12.335eV) 0.2370430E+00 ( 6.450eV) 0.2370336E+00 ( 6.450eV) 0.2370275E+00 ( 6.450eV) 0.2370118E+00 ( 6.449eV) 0.2370057E+00 ( 6.449eV) 0.2369976E+00 ( 6.449eV) 0.4345442E-02 ( 0.118eV) 0.4333451E-02 ( 0.118eV) 0.4326529E-02 ( 0.118eV) 0.4309561E-02 ( 0.117eV) 0.4302575E-02 ( 0.117eV) 0.4289268E-02 ( 0.117eV) -0.3005556E+00 ( -8.179eV) Total PSPW energy : -0.4507688293E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0001, 0.0000, 0.0000 ) spin down ( 0.0001, 0.0000, 0.0000 ) total ( 0.0001, 0.0000, 0.0000 ) ionic ( 0.8632, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( -0.0023, -0.0013, 0.0007 ) au |mu| = 0.0027 au, 0.0069 Debye == Molecular Dipole wrt Center of Mass == mu = ( 27.6205, -0.0013, 0.0008 ) au |mu| = 27.6205 au, 70.2003 Debye output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.302386E+01 main loop : 0.514274E+01 epilogue : 0.572572E-01 total : 0.822385E+01 cputime/step: 0.197798E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.209057E+00 0.804064E-02 dot products : 0.590114E-01 0.226967E-02 geodesic : 0.866208E-01 0.333157E-02 ffm_dgemm : 0.117567E-01 0.452180E-03 fmf_dgemm : 0.702643E-01 0.270247E-02 m_diagonalize : 0.108169E-02 0.416036E-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 : 0.242188E+00 0.931492E-02 local pseudopotentials : 0.236034E-03 0.907825E-05 non-local pseudopotentials : 0.104109E+00 0.400418E-02 hartree potentials : 0.211573E-02 0.813741E-04 ion-ion interaction : 0.342920E-01 0.131892E-02 structure factors : 0.243521E-02 0.936618E-04 phase factors : 0.147820E-04 0.568537E-06 masking and packing : 0.767963E-01 0.295370E-02 queue fft : 0.529205E+00 0.203540E-01 queue fft (serial) : 0.298577E+00 0.114837E-01 queue fft (message passing): 0.219380E+00 0.843770E-02 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 Wed Aug 25 18:28:38 2010 <<< Line search: step= 1.00 grad=-4.1D-07 hess= 3.5D-07 energy= -45.076883 mode=accept new step= 1.00 predicted energy= -45.076883 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.82715401 1.82725119 1.82707698 2 C 6.0000 -0.00006706 -0.00010029 1.82731918 3 C 6.0000 -0.00008616 1.82700516 0.00005948 4 C 6.0000 1.82703263 0.00001896 0.00000160 5 C 6.0000 2.74081072 2.74076574 2.74086291 6 C 6.0000 0.91374355 0.91375092 2.74061488 7 C 6.0000 0.91358439 2.74084274 0.91350906 8 C 6.0000 2.74085662 0.91352084 0.91363380 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.654 0.000 0.000 > a2=< 0.000 3.654 0.000 > a3=< 0.000 0.000 3.654 > a= 3.654 b= 3.654 c= 3.654 alpha= 89.999 beta= 90.000 gamma= 90.000 omega= 48.8 reciprocal lattice vectors in a.u. b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > Atomic Mass ----------- C 12.000000 **************************************************** * * * 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 Wed Aug 25 18:28:38 2010 <<< ================ input data ======================== input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 89.999 beta= 90.000 gamma= 90.000 omega= 329.3 density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:28:42 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688293E+02 -0.14826E-08 0.25983E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:28:44 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688293E+02 ( -0.56346E+01/ion) total orbital energy: 0.5015434206E+01 ( 0.31346E+00/electron) hartree energy : 0.4465032032E+01 ( 0.27906E+00/electron) exc-corr energy : -0.1419812274E+02 ( -0.88738E+00/electron) ion-ion energy : -0.4992329950E+02 ( -0.62404E+01/ion) kinetic (planewave) : 0.3371842186E+02 ( 0.21074E+01/electron) V_local (planewave) : -0.1818943376E+02 ( -0.11368E+01/electron) V_nl (planewave) : -0.9494808288E+00 ( -0.59343E-01/electron) V_Coul (planewave) : 0.8930064065E+01 ( 0.55813E+00/electron) V_xc. (planewave) : -0.1849413713E+02 ( -0.11559E+01/electron) Virial Coefficient : -0.8512553694E+00 orbital energies: 0.4535012E+00 ( 12.340eV) 0.4534374E+00 ( 12.339eV) 0.4533088E+00 ( 12.335eV) 0.2370430E+00 ( 6.450eV) 0.2370336E+00 ( 6.450eV) 0.2370274E+00 ( 6.450eV) 0.2370117E+00 ( 6.449eV) 0.2370056E+00 ( 6.449eV) 0.2369975E+00 ( 6.449eV) 0.4345393E-02 ( 0.118eV) 0.4333400E-02 ( 0.118eV) 0.4326476E-02 ( 0.118eV) 0.4309505E-02 ( 0.117eV) 0.4302517E-02 ( 0.117eV) 0.4289207E-02 ( 0.117eV) -0.3005557E+00 ( -8.179eV) Total PSPW energy : -0.4507688293E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0001, 0.0000, 0.0000 ) spin down ( 0.0001, 0.0000, 0.0000 ) total ( 0.0001, 0.0000, 0.0000 ) ionic ( 0.8632, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( -0.0023, -0.0013, 0.0007 ) au |mu| = 0.0027 au, 0.0069 Debye == Molecular Dipole wrt Center of Mass == mu = ( 27.6205, -0.0013, 0.0008 ) au |mu| = 27.6205 au, 70.2003 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.00015 0.00008 -0.00004 ) 2 C ( 0.00016 0.00009 -0.00005 ) 3 C ( 0.00016 0.00009 -0.00005 ) 4 C ( 0.00016 0.00009 -0.00005 ) 5 C ( -0.00016 -0.00009 0.00004 ) 6 C ( -0.00016 -0.00009 0.00005 ) 7 C ( -0.00015 -0.00009 0.00005 ) 8 C ( -0.00016 -0.00009 0.00005 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.526491E-03 |F|/nion = 0.658114E-04 max|Fatom|= 0.191295E-03 ( 0.010eV/Angstrom) pseudopotential is not correctly formatted: C.vpp2 Outputing formatted_stress_filename: ./perm/C.vpp2 ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00001 -0.00001 0.00001 ) ( -0.00001 -0.00001 0.00002 ) ( 0.00001 0.00002 -0.00001 ) =================================================== |S| = 0.42328E-04 pressure = -.100E-04 au = -.294E-02 Mbar = -.294E+00 GPa = -.290E+04 atm dE/da = -0.00001 dE/db = -0.00001 dE/dc = -0.00001 dE/dalpha = 0.00000 dE/dbeta = -0.00008 dE/dgamma = -0.00012 output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.253471E+01 main loop : 0.370707E+01 epilogue : 0.567491E-01 total : 0.629853E+01 cputime/step: 0.926766E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.393612E-01 0.984030E-02 dot products : 0.467904E-01 0.116976E-01 geodesic : 0.608516E-02 0.152129E-02 ffm_dgemm : 0.119901E-02 0.299752E-03 fmf_dgemm : 0.544047E-02 0.136012E-02 m_diagonalize : 0.180958E-03 0.452394E-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 : 0.475953E-01 0.118988E-01 local pseudopotentials : 0.260615E-02 0.651538E-03 non-local pseudopotentials : 0.666509E-01 0.166627E-01 hartree potentials : 0.491857E-03 0.122964E-03 ion-ion interaction : 0.133475E+00 0.333688E-01 structure factors : 0.219868E-02 0.549669E-03 phase factors : 0.181188E-04 0.452970E-05 masking and packing : 0.170628E-01 0.426571E-02 queue fft : 0.847130E-01 0.211782E-01 queue fft (serial) : 0.482139E-01 0.120535E-01 queue fft (message passing): 0.346729E-01 0.866821E-02 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 Wed Aug 25 18:28:44 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -45.07688293 -6.5D-08 0.00110 0.00063 0.00003 0.00004 158.3 ok ok **************************************************** * * * 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 Wed Aug 25 18:28:44 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 329.3 density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:28:49 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688303E+02 -0.55411E-07 0.96983E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:28:52 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688303E+02 ( -0.56346E+01/ion) total orbital energy: 0.5015232298E+01 ( 0.31345E+00/electron) hartree energy : 0.4465033638E+01 ( 0.27906E+00/electron) exc-corr energy : -0.1419807086E+02 ( -0.88738E+00/electron) ion-ion energy : -0.4992308004E+02 ( -0.62404E+01/ion) kinetic (planewave) : 0.3371823454E+02 ( 0.21074E+01/electron) V_local (planewave) : -0.1818951882E+02 ( -0.11368E+01/electron) V_nl (planewave) : -0.9494814814E+00 ( -0.59343E-01/electron) V_Coul (planewave) : 0.8930067277E+01 ( 0.55813E+00/electron) V_xc. (planewave) : -0.1849406922E+02 ( -0.11559E+01/electron) Virial Coefficient : -0.8512605311E+00 orbital energies: 0.4534115E+00 ( 12.338eV) 0.4534057E+00 ( 12.338eV) 0.4534031E+00 ( 12.338eV) 0.2370174E+00 ( 6.450eV) 0.2370145E+00 ( 6.450eV) 0.2370139E+00 ( 6.450eV) 0.2370131E+00 ( 6.450eV) 0.2370125E+00 ( 6.449eV) 0.2370106E+00 ( 6.449eV) 0.4314008E-02 ( 0.117eV) 0.4313870E-02 ( 0.117eV) 0.4313125E-02 ( 0.117eV) 0.4311275E-02 ( 0.117eV) 0.4310516E-02 ( 0.117eV) 0.4309401E-02 ( 0.117eV) -0.3005583E+00 ( -8.179eV) Total PSPW energy : -0.4507688303E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == 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| = 0.0002 au, 0.0004 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0001, -0.0001, 0.0001 ) au |mu| = 0.0002 au, 0.0004 Debye output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.358489E+01 main loop : 0.395317E+01 epilogue : 0.553091E-01 total : 0.759337E+01 cputime/step: 0.359379E+00 ( 11 evalulations, 4 linesearches) Time spent doing total step FFTs : 0.885131E-01 0.804664E-02 dot products : 0.267633E-01 0.243303E-02 geodesic : 0.325472E-01 0.295884E-02 ffm_dgemm : 0.440122E-02 0.400111E-03 fmf_dgemm : 0.266778E-01 0.242526E-02 m_diagonalize : 0.450845E-03 0.409859E-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 : 0.102216E+00 0.929239E-02 local pseudopotentials : 0.242949E-03 0.220862E-04 non-local pseudopotentials : 0.464535E-01 0.422304E-02 hartree potentials : 0.110531E-02 0.100483E-03 ion-ion interaction : 0.171092E-01 0.155538E-02 structure factors : 0.119877E-02 0.108979E-03 phase factors : 0.169267E-04 0.153879E-05 masking and packing : 0.343546E-01 0.312315E-02 queue fft : 0.236647E+00 0.215134E-01 queue fft (serial) : 0.138636E+00 0.126033E-01 queue fft (message passing): 0.930872E-01 0.846247E-02 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 Wed Aug 25 18:28:52 2010 <<< Line search: step= 1.00 grad=-2.7D-07 hess= 1.7D-07 energy= -45.076883 mode=accept new step= 1.00 predicted energy= -45.076883 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.82723789 1.82729813 1.82705440 2 C 6.0000 0.00000857 -0.00006053 1.82730027 3 C 6.0000 -0.00000584 1.82706061 0.00002852 4 C 6.0000 1.82712018 0.00006354 -0.00002544 5 C 6.0000 2.74074195 2.74072805 2.74088522 6 C 6.0000 0.91366407 0.91370055 2.74064976 7 C 6.0000 0.91351181 2.74080771 0.91352917 8 C 6.0000 2.74078843 0.91348115 0.91365446 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.654 0.000 0.000 > a2=< 0.000 3.654 0.000 > a3=< 0.000 0.000 3.654 > a= 3.654 b= 3.654 c= 3.654 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 48.8 reciprocal lattice vectors in a.u. b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > Atomic Mass ----------- C 12.000000 **************************************************** * * * 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 Wed Aug 25 18:28:52 2010 <<< ================ input data ======================== input psi filename:./perm/diamond-pspw.movecs number of processors used: 2 processor grid : 2 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 8 number of electrons: spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) number of orbitals : spin up= 16 ( 16 per task) down= 16 ( 16 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 6.906 0.000 0.000 > a2=< 0.000 6.906 0.000 > a3=< 0.000 0.000 6.906 > reciprocal: b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > lattice: a= 6.906 b= 6.906 c= 6.906 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 329.3 density cutoff= 70.000 fft= 28x 28x 28( 4586 waves 2293 per task) wavefnc cutoff= 35.000 fft= 28x 28x 28( 1620 waves 810 per task) ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Wed Aug 25 18:28:56 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4507688304E+02 -0.14813E-07 0.11532E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Wed Aug 25 18:29:00 2010 <<< == Summary Of Results == number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4507688304E+02 ( -0.56346E+01/ion) total orbital energy: 0.5015232296E+01 ( 0.31345E+00/electron) hartree energy : 0.4465033635E+01 ( 0.27906E+00/electron) exc-corr energy : -0.1419807073E+02 ( -0.88738E+00/electron) ion-ion energy : -0.4992308004E+02 ( -0.62404E+01/ion) kinetic (planewave) : 0.3371823688E+02 ( 0.21074E+01/electron) V_local (planewave) : -0.1818951914E+02 ( -0.11368E+01/electron) V_nl (planewave) : -0.9494836414E+00 ( -0.59343E-01/electron) V_Coul (planewave) : 0.8930067271E+01 ( 0.55813E+00/electron) V_xc. (planewave) : -0.1849406907E+02 ( -0.11559E+01/electron) Virial Coefficient : -0.8512605414E+00 orbital energies: 0.4534112E+00 ( 12.338eV) 0.4534058E+00 ( 12.338eV) 0.4534033E+00 ( 12.338eV) 0.2370172E+00 ( 6.450eV) 0.2370144E+00 ( 6.450eV) 0.2370139E+00 ( 6.450eV) 0.2370131E+00 ( 6.450eV) 0.2370126E+00 ( 6.449eV) 0.2370108E+00 ( 6.449eV) 0.4313803E-02 ( 0.117eV) 0.4313734E-02 ( 0.117eV) 0.4313038E-02 ( 0.117eV) 0.4311347E-02 ( 0.117eV) 0.4310644E-02 ( 0.117eV) 0.4309627E-02 ( 0.117eV) -0.3005583E+00 ( -8.179eV) Total PSPW energy : -0.4507688304E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == 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, 0.0004 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0001, 0.0000, 0.0001 ) au |mu| = 0.0002 au, 0.0004 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 C ( -0.00005 -0.00003 0.00002 ) 2 C ( -0.00005 -0.00003 0.00001 ) 3 C ( -0.00005 -0.00003 0.00002 ) 4 C ( -0.00005 -0.00003 0.00002 ) 5 C ( 0.00005 0.00003 -0.00002 ) 6 C ( 0.00005 0.00003 -0.00001 ) 7 C ( 0.00005 0.00003 -0.00001 ) 8 C ( 0.00005 0.00003 -0.00002 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.172631E-03 |F|/nion = 0.215789E-04 max|Fatom|= 0.651928E-04 ( 0.003eV/Angstrom) pseudopotential is not correctly formatted: C.vpp2 Outputing formatted_stress_filename: ./perm/C.vpp2 ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00000 0.00000 -0.00001 ) ( 0.00000 0.00000 -0.00001 ) ( -0.00001 -0.00001 0.00000 ) =================================================== |S| = 0.22161E-04 pressure = 0.362E-05 au = 0.106E-02 Mbar = 0.106E+00 GPa = 0.105E+04 atm dE/da = 0.00000 dE/db = 0.00000 dE/dc = 0.00000 dE/dalpha = 0.00000 dE/dbeta = 0.00005 dE/dgamma = 0.00005 output psi filename:./perm/diamond-pspw.movecs == Timing == cputime in seconds prologue : 0.349324E+01 main loop : 0.496424E+01 epilogue : 0.561190E-01 total : 0.851361E+01 cputime/step: 0.124106E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.395326E-01 0.988316E-02 dot products : 0.505622E-01 0.126405E-01 geodesic : 0.615907E-02 0.153977E-02 ffm_dgemm : 0.120688E-02 0.301719E-03 fmf_dgemm : 0.553703E-02 0.138426E-02 m_diagonalize : 0.176190E-03 0.440476E-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 : 0.474749E-01 0.118687E-01 local pseudopotentials : 0.291061E-02 0.727654E-03 non-local pseudopotentials : 0.690379E-01 0.172595E-01 hartree potentials : 0.437974E-03 0.109493E-03 ion-ion interaction : 0.133482E+00 0.333704E-01 structure factors : 0.241826E-02 0.604566E-03 phase factors : 0.166893E-04 0.417233E-05 masking and packing : 0.167150E-01 0.417875E-02 queue fft : 0.787077E-01 0.196769E-01 queue fft (serial) : 0.412573E-01 0.103143E-01 queue fft (message passing): 0.356590E-01 0.891474E-02 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 Wed Aug 25 18:29:00 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -45.07688304 -1.1D-07 0.00037 0.00021 0.00002 0.00003 174.5 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -45.07688304 -1.1D-07 0.00037 0.00021 0.00002 0.00003 174.5 ok ok ok ok Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 1.82723789 1.82729813 1.82705440 2 C 6.0000 0.00000857 -0.00006053 1.82730027 3 C 6.0000 -0.00000584 1.82706061 0.00002852 4 C 6.0000 1.82712018 0.00006354 -0.00002544 5 C 6.0000 2.74074195 2.74072805 2.74088522 6 C 6.0000 0.91366407 0.91370055 2.74064976 7 C 6.0000 0.91351181 2.74080771 0.91352917 8 C 6.0000 2.74078843 0.91348115 0.91365446 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.654 0.000 0.000 > a2=< 0.000 3.654 0.000 > a3=< 0.000 0.000 3.654 > a= 3.654 b= 3.654 c= 3.654 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 48.8 reciprocal lattice vectors in a.u. b1=< 0.910 0.000 0.000 > b2=< 0.000 0.910 0.000 > b3=< 0.000 0.000 0.910 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 1 C | 2.99027 | 1.58238 6 C | 1 C | 2.99027 | 1.58238 6 C | 2 C | 2.99027 | 1.58238 7 C | 1 C | 2.99026 | 1.58238 7 C | 3 C | 2.99027 | 1.58238 8 C | 1 C | 2.99027 | 1.58238 8 C | 4 C | 2.99027 | 1.58238 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 5 C | 1 C | 6 C | 109.46 5 C | 1 C | 7 C | 109.48 5 C | 1 C | 8 C | 109.48 6 C | 1 C | 7 C | 109.47 6 C | 1 C | 8 C | 109.46 7 C | 1 C | 8 C | 109.48 1 C | 6 C | 2 C | 109.48 1 C | 7 C | 3 C | 109.47 1 C | 8 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Task times cpu: 30.1s wall: 173.1s 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: 30.1s wall: 175.4s 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 241 15 current total bytes 0 0 maximum total bytes 11251688 1308096 maximum total K-bytes 11252 1309 maximum total M-bytes 12 2