argument 1 = Ni-band.nw argument 2 = -np argument 3 = 6 ============================== echo of input deck ============================== title "Ni FCC metal, monkhorst-pack=3x3x3, 5x5x5, and 7x7x7, fermi smearing, xc=pbe96" echo start Ni-band memory heap 900 mb stack 900 mb global 100 mb permanent_dir ./perm scratch_dir ./scratch geometry units angstroms center noautosym noautoz print system crystal lat_a 3.5451d0 lat_b 3.5451d0 lat_c 3.5454d0 alpha 90.0d0 beta 90.0d0 gamma 90.0d0 end Ni 0.000000 0.000000 0.000000 Ni 0.000000 0.500000 0.500000 Ni 0.500000 0.000000 0.500000 Ni 0.500000 0.500000 0.000000 end set nwpw:cif_filename Ni-band set nwpw:zero_forces .true. set includestress .true. #turn on pseudopotential filtering set nwpw:kbpp_ray .true. set nwpw:kbpp_filter .true. nwpw #fractional occupation smear fermi #scf option used with smear scf anderson outer_iterations 0 kerker 2.0 ewald_ncut 8 ewald_rcut 3.0 xc pbe96 monkhorst-pack 3 3 3 np_dimensions -1 -1 6 end #generate initial wavefunctions w/ low cutoff energy nwpw loop 10 10 cutoff 10.0 end task band energy #increase cutoff energy and number of iterations nwpw cutoff 50.0 loop 10 100 end #3x3x3 k-point mesh nwpw monkhorst-pack 3 3 3 end set nwpw:cif_filename nickel333.opt driver; clear; maxiter 40; end; task band optimize ignore #5x5x5 k-point mesh nwpw monkhorst-pack 5 5 5 end set nwpw:cif_filename nickel555.opt driver; clear; maxiter 40; end; task band optimize ignore #7x7x7 k-point mesh nwpw monkhorst-pack 7 7 7 end set nwpw:cif_filename nickel777.opt driver; clear; maxiter 40; end; task band 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 = Sun Sep 12 18:50:59 2010 compiled = Fri_Aug_20_12:08:24_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = Ni-band.nw prefix = Ni-band. data base = ./perm/Ni-band.db status = startup nproc = 6 time left = -1s Memory information ------------------ heap = 117964801 doubles = 900.0 Mbytes stack = 117964801 doubles = 900.0 Mbytes global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) total = 249036802 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./scratch NWChem Input Module ------------------- Ni FCC metal, monkhorst-pack=3x3x3, 5x5x5, and 7x7x7, fermi smearing, xc=pbe96 ------------------------------------------------------------------------------ !!!!!!!!! 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000000 1.77255000 1.77270000 3 Ni 28.0000 1.77255000 0.00000000 1.77270000 4 Ni 28.0000 1.77255000 1.77255000 0.00000000 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.545 0.000 0.000 > a2=< 0.000 3.545 0.000 > a3=< 0.000 0.000 3.545 > a= 3.545 b= 3.545 c= 3.545 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.6 reciprocal lattice vectors in a.u. b1=< 0.938 0.000 0.000 > b2=< 0.000 0.938 0.000 > b3=< 0.000 0.000 0.938 > Atomic Mass ----------- Ni 57.935300 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Ni | 1 Ni | 4.73730 | 2.50687 3 Ni | 1 Ni | 4.73730 | 2.50687 3 Ni | 2 Ni | 4.73710 | 2.50676 4 Ni | 1 Ni | 4.73710 | 2.50676 4 Ni | 2 Ni | 4.73730 | 2.50687 4 Ni | 3 Ni | 4.73730 | 2.50687 ------------------------------------------------------------------------------ number of included internuclear distances: 6 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 Ni | 1 Ni | 3 Ni | 60.00 1 Ni | 4 Ni | 2 Ni | 60.00 1 Ni | 4 Ni | 3 Ni | 60.00 2 Ni | 1 Ni | 3 Ni | 60.00 2 Ni | 4 Ni | 1 Ni | 60.00 2 Ni | 4 Ni | 3 Ni | 60.00 3 Ni | 1 Ni | 2 Ni | 60.00 3 Ni | 4 Ni | 1 Ni | 60.00 3 Ni | 4 Ni | 2 Ni | 60.00 1 Ni | 4 Ni | 2 Ni | 60.00 1 Ni | 4 Ni | 3 Ni | 60.00 2 Ni | 4 Ni | 3 Ni | 60.00 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 18:50:59 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 Ni Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 1426 - - filtered - random planewave guess, initial psi: Ni-band.movecs - spin, nalpha, nbeta: 1 24 0 input psi filename:./perm/Ni-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.293809E+01 ( 0.210619E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.296861E+01 ( 0.210314E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.292806E+01 ( 0.210719E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.295137E+01 ( 0.210486E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.295004E+01 ( 0.210500E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.294244E+01 ( 0.210576E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.291466E+01 ( 0.210853E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.294640E+01 ( 0.210536E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.293803E+01 ( 0.210620E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.294997E+01 ( 0.210500E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.296620E+01 ( 0.210338E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.296403E+01 ( 0.210360E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.293331E+01 ( 0.210667E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.293680E+01 ( 0.210632E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.508 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.699 0.000 0.000 > a2=< 0.000 6.699 0.000 > a3=< 0.000 0.000 6.700 > reciprocal: b1=< 0.938 0.000 0.000 > b2=< 0.000 0.938 0.000 > b3=< 0.000 0.000 0.938 > lattice: a= 6.699 b= 6.699 c= 6.700 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 300.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff= 20.000 fft= 14x 14x 14( 1309 waves 1309 per task) wavefnc 1 cutoff= 10.000 fft= 14x 14x 14( 462 waves 462 per task) wavefnc 2 cutoff= 10.000 fft= 14x 14x 14( 447 waves 447 per task) wavefnc 3 cutoff= 10.000 fft= 14x 14x 14( 462 waves 462 per task) wavefnc 4 cutoff= 10.000 fft= 14x 14x 14( 447 waves 447 per task) wavefnc 5 cutoff= 10.000 fft= 14x 14x 14( 446 waves 446 per task) wavefnc 6 cutoff= 10.000 fft= 14x 14x 14( 447 waves 447 per task) wavefnc 7 cutoff= 10.000 fft= 14x 14x 14( 462 waves 462 per task) wavefnc 8 cutoff= 10.000 fft= 14x 14x 14( 447 waves 447 per task) wavefnc 9 cutoff= 10.000 fft= 14x 14x 14( 462 waves 462 per task) wavefnc 10 cutoff= 10.000 fft= 14x 14x 14( 447 waves 447 per task) wavefnc 11 cutoff= 10.000 fft= 14x 14x 14( 446 waves 446 per task) wavefnc 12 cutoff= 10.000 fft= 14x 14x 14( 447 waves 447 per task) wavefnc 13 cutoff= 10.000 fft= 14x 14x 14( 446 waves 446 per task) wavefnc 14 cutoff= 10.000 fft= 14x 14x 14( 461 waves 461 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 100 ( 10 inner 10 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 18:51:01 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- - 10 steepest descent iterations performed 1 -0.1319263913E+03 -0.57610E+02 0.14689E+00 0.23631E+01 2 -0.1387209152E+03 -0.67945E+01 0.11208E+00 0.18581E+01 3 -0.1405697927E+03 -0.18489E+01 0.76203E-01 0.13205E+01 4 -0.1422295445E+03 -0.16598E+01 0.45220E-01 0.82590E+00 5 -0.1433490766E+03 -0.11195E+01 0.25762E-01 0.50072E+00 6 -0.1440089900E+03 -0.65991E+00 0.14844E-01 0.30870E+00 7 -0.1444177615E+03 -0.40877E+00 0.86575E-02 0.19257E+00 8 -0.1446613803E+03 -0.24362E+00 0.52324E-02 0.12383E+00 9 -0.1447924989E+03 -0.13112E+00 0.34119E-02 0.84982E-01 10 -0.1448865740E+03 -0.94075E-01 0.22301E-02 0.58661E-01 11 -0.1449566048E+03 -0.70031E-01 0.14464E-02 0.40622E-01 12 -0.1450094398E+03 -0.52835E-01 0.93548E-03 0.28298E-01 13 -0.1450348130E+03 -0.25373E-01 0.64939E-03 0.21577E-01 14 -0.1450644615E+03 -0.29649E-01 0.42025E-03 0.15660E-01 15 -0.1450698876E+03 -0.54261E-02 0.31603E-03 0.13569E-01 16 -0.1450847146E+03 -0.14827E-01 0.21411E-03 0.10772E-01 17 -0.1450868933E+03 -0.21787E-02 0.16010E-03 0.98702E-02 18 -0.1450914683E+03 -0.45750E-02 0.11659E-03 0.88215E-02 19 -0.1450925044E+03 -0.10362E-02 0.86504E-04 0.83725E-02 20 -0.1450945650E+03 -0.20606E-02 0.63815E-04 0.78624E-02 21 -0.1450950827E+03 -0.51770E-03 0.47111E-04 0.76287E-02 22 -0.1450959579E+03 -0.87515E-03 0.35345E-04 0.73792E-02 23 -0.1450962368E+03 -0.27897E-03 0.25934E-04 0.72511E-02 24 -0.1450966698E+03 -0.43295E-03 0.19323E-04 0.71153E-02 25 -0.1450968176E+03 -0.14786E-03 0.14220E-04 0.70453E-02 26 -0.1450970298E+03 -0.21219E-03 0.10877E-04 0.69733E-02 27 -0.1450971112E+03 -0.81338E-04 0.79899E-05 0.69335E-02 28 -0.1450972249E+03 -0.11370E-03 0.60618E-05 0.68908E-02 29 -0.1450972687E+03 -0.43816E-04 0.44661E-05 0.68684E-02 30 -0.1450973232E+03 -0.54541E-04 0.34281E-05 0.68439E-02 31 -0.1450973470E+03 -0.23792E-04 0.25316E-05 0.68309E-02 32 -0.1450973749E+03 -0.27874E-04 0.19263E-05 0.68166E-02 33 -0.1450973883E+03 -0.13444E-04 0.14288E-05 0.68091E-02 34 -0.1450974040E+03 -0.15665E-04 0.10900E-05 0.68002E-02 35 -0.1450974114E+03 -0.74368E-05 0.81300E-06 0.67958E-02 36 -0.1450974184E+03 -0.69088E-05 0.62057E-06 0.67917E-02 37 -0.1450974228E+03 -0.44014E-05 0.46601E-06 0.67889E-02 38 -0.1450974260E+03 -0.32864E-05 0.35317E-06 0.67864E-02 39 -0.1450974286E+03 -0.26012E-05 0.26768E-06 0.67845E-02 40 -0.1450974306E+03 -0.19909E-05 0.20402E-06 0.67828E-02 41 -0.1450974322E+03 -0.15688E-05 0.15562E-06 0.67815E-02 42 -0.1450974334E+03 -0.12204E-05 0.11921E-06 0.67803E-02 43 -0.1450974344E+03 -0.96092E-06 0.91335E-07 0.67794E-02 44 -0.1450974351E+03 -0.75971E-06 0.70220E-07 0.67786E-02 45 -0.1450974357E+03 -0.60092E-06 0.53971E-07 0.67779E-02 46 -0.1450974362E+03 -0.48467E-06 0.41604E-07 0.67773E-02 47 -0.1450974366E+03 -0.38704E-06 0.32050E-07 0.67769E-02 48 -0.1450974369E+03 -0.32036E-06 0.24754E-07 0.67764E-02 49 -0.1450974372E+03 -0.25925E-06 0.19101E-07 0.67761E-02 50 -0.1450974374E+03 -0.22141E-06 0.14773E-07 0.67758E-02 51 -0.1450974376E+03 -0.18200E-06 0.11412E-07 0.67756E-02 52 -0.1450974378E+03 -0.16081E-06 0.88360E-08 0.67754E-02 53 -0.1450974379E+03 -0.13428E-06 0.68312E-08 0.67752E-02 54 -0.1450974380E+03 -0.12256E-06 0.52931E-08 0.67750E-02 55 -0.1450974381E+03 -0.10380E-06 0.40945E-08 0.67749E-02 56 -0.1450974382E+03 -0.97416E-07 0.31748E-08 0.67748E-02 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 18:51:26 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1450974425E+03 ( -0.36274E+02/ion) total orbital energy: 0.2717341059E+02 ( 0.11322E+01/electron) hartree energy : 0.7875825563E+01 ( 0.32816E+00/electron) exc-corr energy : -0.5730526282E+02 ( -0.23877E+01/electron) ion-ion energy : -0.1368726560E+03 ( -0.34218E+02/ion) smearing energy : -0.4302463062E-05 ( -0.17927E-06/electron) K.S. kinetic energy : 0.8116900265E+02 ( 0.33820E+01/electron) K.S. V_l energy : 0.4413450871E+01 ( 0.18389E+00/electron) K.S. V_nl energy : -0.5919649308E+02 ( -0.24665E+01/electron) K.S. V_Hart energy : 0.1575165113E+02 ( 0.65632E+00/electron) K.S. V_xc energy : -0.2977496960E+02 ( -0.12406E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.8476925728E+00 Fermi energy = 0.9370882E+00 ( 25.500eV) Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.9509660E+00 ( 25.877eV) occ=0.000 0.9504935E+00 ( 25.864eV) occ=0.000 0.9485112E+00 ( 25.811eV) occ=0.000 0.8689261E+00 ( 23.645eV) occ=1.000 0.8688964E+00 ( 23.644eV) occ=1.000 0.8394337E+00 ( 22.842eV) occ=1.000 0.8394304E+00 ( 22.842eV) occ=1.000 0.8394126E+00 ( 22.842eV) occ=1.000 0.7818066E+00 ( 21.274eV) occ=1.000 0.7818018E+00 ( 21.274eV) occ=1.000 0.7817781E+00 ( 21.273eV) occ=1.000 0.7369525E+00 ( 20.054eV) occ=1.000 0.7369442E+00 ( 20.053eV) occ=1.000 0.6683113E+00 ( 18.186eV) occ=1.000 0.6682986E+00 ( 18.185eV) occ=1.000 0.6682931E+00 ( 18.185eV) occ=1.000 0.6614645E+00 ( 18.000eV) occ=1.000 0.5849891E+00 ( 15.918eV) occ=1.000 0.5849788E+00 ( 15.918eV) occ=1.000 0.5849716E+00 ( 15.918eV) occ=1.000 0.4393898E+00 ( 11.956eV) occ=1.000 0.4393884E+00 ( 11.956eV) occ=1.000 0.4393705E+00 ( 11.956eV) occ=1.000 0.3178231E+00 ( 8.648eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.1011760E+02 ( 275.316eV) occ=0.000 0.9637837E+00 ( 26.226eV) occ=0.000 0.9637299E+00 ( 26.225eV) occ=0.000 0.9293929E+00 ( 25.290eV) occ=0.999 0.9020342E+00 ( 24.546eV) occ=1.000 0.9020159E+00 ( 24.545eV) occ=1.000 0.8746127E+00 ( 23.800eV) occ=1.000 0.8681333E+00 ( 23.623eV) occ=1.000 0.8457851E+00 ( 23.015eV) occ=1.000 0.8457691E+00 ( 23.015eV) occ=1.000 0.7816496E+00 ( 21.270eV) occ=1.000 0.7686225E+00 ( 20.915eV) occ=1.000 0.7151603E+00 ( 19.461eV) occ=1.000 0.6746572E+00 ( 18.359eV) occ=1.000 0.6746214E+00 ( 18.358eV) occ=1.000 0.6729737E+00 ( 18.313eV) occ=1.000 0.6607740E+00 ( 17.981eV) occ=1.000 0.6607398E+00 ( 17.980eV) occ=1.000 0.6575454E+00 ( 17.893eV) occ=1.000 0.6177057E+00 ( 16.809eV) occ=1.000 0.5064281E+00 ( 13.781eV) occ=1.000 0.4106586E+00 ( 11.175eV) occ=1.000 0.4106377E+00 ( 11.174eV) occ=1.000 0.2732765E+00 ( 7.436eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.9508519E+00 ( 25.874eV) occ=0.000 0.9504886E+00 ( 25.864eV) occ=0.000 0.9484569E+00 ( 25.809eV) occ=0.000 0.8689267E+00 ( 23.645eV) occ=1.000 0.8688970E+00 ( 23.644eV) occ=1.000 0.8394337E+00 ( 22.842eV) occ=1.000 0.8394301E+00 ( 22.842eV) occ=1.000 0.8394126E+00 ( 22.842eV) occ=1.000 0.7818084E+00 ( 21.274eV) occ=1.000 0.7818004E+00 ( 21.274eV) occ=1.000 0.7817790E+00 ( 21.273eV) occ=1.000 0.7369520E+00 ( 20.054eV) occ=1.000 0.7369434E+00 ( 20.053eV) occ=1.000 0.6683115E+00 ( 18.186eV) occ=1.000 0.6682986E+00 ( 18.185eV) occ=1.000 0.6682926E+00 ( 18.185eV) occ=1.000 0.6614647E+00 ( 18.000eV) occ=1.000 0.5849902E+00 ( 15.919eV) occ=1.000 0.5849782E+00 ( 15.918eV) occ=1.000 0.5849714E+00 ( 15.918eV) occ=1.000 0.4393899E+00 ( 11.957eV) occ=1.000 0.4393875E+00 ( 11.956eV) occ=1.000 0.4393715E+00 ( 11.956eV) occ=1.000 0.3178229E+00 ( 8.648eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.9958201E+00 ( 27.098eV) occ=0.000 0.9637814E+00 ( 26.226eV) occ=0.000 0.9637280E+00 ( 26.225eV) occ=0.000 0.9293954E+00 ( 25.290eV) occ=0.999 0.9020379E+00 ( 24.546eV) occ=1.000 0.9020176E+00 ( 24.545eV) occ=1.000 0.8746109E+00 ( 23.800eV) occ=1.000 0.8681308E+00 ( 23.623eV) occ=1.000 0.8457845E+00 ( 23.015eV) occ=1.000 0.8457717E+00 ( 23.015eV) occ=1.000 0.7816502E+00 ( 21.270eV) occ=1.000 0.7686241E+00 ( 20.915eV) occ=1.000 0.7151618E+00 ( 19.461eV) occ=1.000 0.6746549E+00 ( 18.358eV) occ=1.000 0.6746210E+00 ( 18.358eV) occ=1.000 0.6729719E+00 ( 18.313eV) occ=1.000 0.6607749E+00 ( 17.981eV) occ=1.000 0.6607415E+00 ( 17.980eV) occ=1.000 0.6575442E+00 ( 17.893eV) occ=1.000 0.6177058E+00 ( 16.809eV) occ=1.000 0.5064296E+00 ( 13.781eV) occ=1.000 0.4106582E+00 ( 11.175eV) occ=1.000 0.4106377E+00 ( 11.174eV) occ=1.000 0.2732765E+00 ( 7.436eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.1005747E+02 ( 273.680eV) occ=0.000 0.9869987E+00 ( 26.858eV) occ=0.000 0.9869742E+00 ( 26.857eV) occ=0.000 0.9503959E+00 ( 25.862eV) occ=0.000 0.9491967E+00 ( 25.829eV) occ=0.000 0.9491932E+00 ( 25.829eV) occ=0.000 0.9459377E+00 ( 25.740eV) occ=0.000 0.9099248E+00 ( 24.761eV) occ=1.000 0.8942072E+00 ( 24.333eV) occ=1.000 0.7938655E+00 ( 21.602eV) occ=1.000 0.7938616E+00 ( 21.602eV) occ=1.000 0.7542159E+00 ( 20.523eV) occ=1.000 0.6978913E+00 ( 18.991eV) occ=1.000 0.6978805E+00 ( 18.990eV) occ=1.000 0.6774081E+00 ( 18.433eV) occ=1.000 0.6451916E+00 ( 17.557eV) occ=1.000 0.6451902E+00 ( 17.557eV) occ=1.000 0.6265746E+00 ( 17.050eV) occ=1.000 0.6265719E+00 ( 17.050eV) occ=1.000 0.5755247E+00 ( 15.661eV) occ=1.000 0.5741610E+00 ( 15.624eV) occ=1.000 0.5741481E+00 ( 15.623eV) occ=1.000 0.3652124E+00 ( 9.938eV) occ=1.000 0.2237894E+00 ( 6.090eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.9958212E+00 ( 27.098eV) occ=0.000 0.9637815E+00 ( 26.226eV) occ=0.000 0.9637288E+00 ( 26.225eV) occ=0.000 0.9293956E+00 ( 25.290eV) occ=0.999 0.9020376E+00 ( 24.546eV) occ=1.000 0.9020168E+00 ( 24.545eV) occ=1.000 0.8746103E+00 ( 23.800eV) occ=1.000 0.8681304E+00 ( 23.623eV) occ=1.000 0.8457844E+00 ( 23.015eV) occ=1.000 0.8457709E+00 ( 23.015eV) occ=1.000 0.7816503E+00 ( 21.270eV) occ=1.000 0.7686232E+00 ( 20.915eV) occ=1.000 0.7151627E+00 ( 19.461eV) occ=1.000 0.6746550E+00 ( 18.358eV) occ=1.000 0.6746205E+00 ( 18.358eV) occ=1.000 0.6729723E+00 ( 18.313eV) occ=1.000 0.6607752E+00 ( 17.981eV) occ=1.000 0.6607427E+00 ( 17.980eV) occ=1.000 0.6575444E+00 ( 17.893eV) occ=1.000 0.6177056E+00 ( 16.809eV) occ=1.000 0.5064288E+00 ( 13.781eV) occ=1.000 0.4106579E+00 ( 11.175eV) occ=1.000 0.4106383E+00 ( 11.174eV) occ=1.000 0.2732764E+00 ( 7.436eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.9510028E+00 ( 25.878eV) occ=0.000 0.9505143E+00 ( 25.865eV) occ=0.000 0.9491830E+00 ( 25.829eV) occ=0.000 0.8689266E+00 ( 23.645eV) occ=1.000 0.8688970E+00 ( 23.644eV) occ=1.000 0.8394325E+00 ( 22.842eV) occ=1.000 0.8394314E+00 ( 22.842eV) occ=1.000 0.8394127E+00 ( 22.842eV) occ=1.000 0.7818082E+00 ( 21.274eV) occ=1.000 0.7818004E+00 ( 21.274eV) occ=1.000 0.7817787E+00 ( 21.273eV) occ=1.000 0.7369521E+00 ( 20.054eV) occ=1.000 0.7369434E+00 ( 20.053eV) occ=1.000 0.6683110E+00 ( 18.186eV) occ=1.000 0.6682991E+00 ( 18.185eV) occ=1.000 0.6682928E+00 ( 18.185eV) occ=1.000 0.6614648E+00 ( 18.000eV) occ=1.000 0.5849884E+00 ( 15.918eV) occ=1.000 0.5849800E+00 ( 15.918eV) occ=1.000 0.5849712E+00 ( 15.918eV) occ=1.000 0.4393906E+00 ( 11.957eV) occ=1.000 0.4393871E+00 ( 11.956eV) occ=1.000 0.4393714E+00 ( 11.956eV) occ=1.000 0.3178230E+00 ( 8.648eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.1012067E+02 ( 275.400eV) occ=0.000 0.9637838E+00 ( 26.226eV) occ=0.000 0.9637305E+00 ( 26.225eV) occ=0.000 0.9293930E+00 ( 25.290eV) occ=0.999 0.9020338E+00 ( 24.546eV) occ=1.000 0.9020154E+00 ( 24.545eV) occ=1.000 0.8746123E+00 ( 23.800eV) occ=1.000 0.8681329E+00 ( 23.623eV) occ=1.000 0.8457842E+00 ( 23.015eV) occ=1.000 0.8457686E+00 ( 23.015eV) occ=1.000 0.7816497E+00 ( 21.270eV) occ=1.000 0.7686215E+00 ( 20.915eV) occ=1.000 0.7151613E+00 ( 19.461eV) occ=1.000 0.6746572E+00 ( 18.359eV) occ=1.000 0.6746211E+00 ( 18.358eV) occ=1.000 0.6729741E+00 ( 18.313eV) occ=1.000 0.6607744E+00 ( 17.981eV) occ=1.000 0.6607409E+00 ( 17.980eV) occ=1.000 0.6575455E+00 ( 17.893eV) occ=1.000 0.6177057E+00 ( 16.809eV) occ=1.000 0.5064271E+00 ( 13.781eV) occ=1.000 0.4106583E+00 ( 11.175eV) occ=1.000 0.4106384E+00 ( 11.174eV) occ=1.000 0.2732765E+00 ( 7.436eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.9507233E+00 ( 25.871eV) occ=0.000 0.9504892E+00 ( 25.864eV) occ=0.000 0.9488998E+00 ( 25.821eV) occ=0.000 0.8689263E+00 ( 23.645eV) occ=1.000 0.8688978E+00 ( 23.644eV) occ=1.000 0.8394337E+00 ( 22.842eV) occ=1.000 0.8394310E+00 ( 22.842eV) occ=1.000 0.8394114E+00 ( 22.842eV) occ=1.000 0.7818068E+00 ( 21.274eV) occ=1.000 0.7818017E+00 ( 21.274eV) occ=1.000 0.7817802E+00 ( 21.273eV) occ=1.000 0.7369519E+00 ( 20.054eV) occ=1.000 0.7369429E+00 ( 20.053eV) occ=1.000 0.6683115E+00 ( 18.186eV) occ=1.000 0.6682980E+00 ( 18.185eV) occ=1.000 0.6682928E+00 ( 18.185eV) occ=1.000 0.6614649E+00 ( 18.000eV) occ=1.000 0.5849892E+00 ( 15.918eV) occ=1.000 0.5849798E+00 ( 15.918eV) occ=1.000 0.5849708E+00 ( 15.918eV) occ=1.000 0.4393898E+00 ( 11.957eV) occ=1.000 0.4393868E+00 ( 11.956eV) occ=1.000 0.4393726E+00 ( 11.956eV) occ=1.000 0.3178229E+00 ( 8.648eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.9958028E+00 ( 27.097eV) occ=0.000 0.9638012E+00 ( 26.227eV) occ=0.000 0.9637921E+00 ( 26.226eV) occ=0.000 0.9293329E+00 ( 25.289eV) occ=0.999 0.9019658E+00 ( 24.544eV) occ=1.000 0.9019604E+00 ( 24.544eV) occ=1.000 0.8746414E+00 ( 23.800eV) occ=1.000 0.8682157E+00 ( 23.626eV) occ=1.000 0.8457696E+00 ( 23.015eV) occ=1.000 0.8457603E+00 ( 23.014eV) occ=1.000 0.7815948E+00 ( 21.268eV) occ=1.000 0.7686359E+00 ( 20.916eV) occ=1.000 0.7151191E+00 ( 19.460eV) occ=1.000 0.6746289E+00 ( 18.358eV) occ=1.000 0.6746269E+00 ( 18.358eV) occ=1.000 0.6729727E+00 ( 18.313eV) occ=1.000 0.6607692E+00 ( 17.981eV) occ=1.000 0.6607656E+00 ( 17.980eV) occ=1.000 0.6575110E+00 ( 17.892eV) occ=1.000 0.6177251E+00 ( 16.809eV) occ=1.000 0.5064237E+00 ( 13.781eV) occ=1.000 0.4106664E+00 ( 11.175eV) occ=1.000 0.4106599E+00 ( 11.175eV) occ=1.000 0.2732839E+00 ( 7.436eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.1005782E+02 ( 273.689eV) occ=0.000 0.1005685E+02 ( 273.663eV) occ=0.000 0.1004420E+02 ( 273.319eV) occ=0.000 0.9504386E+00 ( 25.863eV) occ=0.000 0.9491602E+00 ( 25.828eV) occ=0.000 0.9490895E+00 ( 25.826eV) occ=0.000 0.9459934E+00 ( 25.742eV) occ=0.000 0.9098605E+00 ( 24.759eV) occ=1.000 0.8942884E+00 ( 24.335eV) occ=1.000 0.7938568E+00 ( 21.602eV) occ=1.000 0.7937790E+00 ( 21.600eV) occ=1.000 0.7542859E+00 ( 20.525eV) occ=1.000 0.6979243E+00 ( 18.992eV) occ=1.000 0.6979087E+00 ( 18.991eV) occ=1.000 0.6773879E+00 ( 18.433eV) occ=1.000 0.6451822E+00 ( 17.556eV) occ=1.000 0.6451394E+00 ( 17.555eV) occ=1.000 0.6265307E+00 ( 17.049eV) occ=1.000 0.6265266E+00 ( 17.049eV) occ=1.000 0.5755696E+00 ( 15.662eV) occ=1.000 0.5741667E+00 ( 15.624eV) occ=1.000 0.5741399E+00 ( 15.623eV) occ=1.000 0.3652390E+00 ( 9.939eV) occ=1.000 0.2237977E+00 ( 6.090eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.1012121E+02 ( 275.414eV) occ=0.000 0.9638022E+00 ( 26.227eV) occ=0.000 0.9637913E+00 ( 26.226eV) occ=0.000 0.9293329E+00 ( 25.289eV) occ=0.999 0.9019639E+00 ( 24.544eV) occ=1.000 0.9019614E+00 ( 24.544eV) occ=1.000 0.8746412E+00 ( 23.800eV) occ=1.000 0.8682154E+00 ( 23.626eV) occ=1.000 0.8457690E+00 ( 23.015eV) occ=1.000 0.8457608E+00 ( 23.015eV) occ=1.000 0.7815947E+00 ( 21.268eV) occ=1.000 0.7686358E+00 ( 20.916eV) occ=1.000 0.7151197E+00 ( 19.460eV) occ=1.000 0.6746287E+00 ( 18.358eV) occ=1.000 0.6746268E+00 ( 18.358eV) occ=1.000 0.6729729E+00 ( 18.313eV) occ=1.000 0.6607710E+00 ( 17.981eV) occ=1.000 0.6607643E+00 ( 17.980eV) occ=1.000 0.6575111E+00 ( 17.892eV) occ=1.000 0.6177250E+00 ( 16.809eV) occ=1.000 0.5064234E+00 ( 13.781eV) occ=1.000 0.4106665E+00 ( 11.175eV) occ=1.000 0.4106599E+00 ( 11.175eV) occ=1.000 0.2732839E+00 ( 7.436eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.9989232E+00 ( 27.182eV) occ=0.000 0.9869144E+00 ( 26.856eV) occ=0.000 0.9868861E+00 ( 26.855eV) occ=0.000 0.9504405E+00 ( 25.863eV) occ=0.000 0.9491635E+00 ( 25.828eV) occ=0.000 0.9490895E+00 ( 25.826eV) occ=0.000 0.9459924E+00 ( 25.742eV) occ=0.000 0.9098646E+00 ( 24.759eV) occ=1.000 0.8942864E+00 ( 24.335eV) occ=1.000 0.7938603E+00 ( 21.602eV) occ=1.000 0.7937786E+00 ( 21.600eV) occ=1.000 0.7542824E+00 ( 20.525eV) occ=1.000 0.6979266E+00 ( 18.992eV) occ=1.000 0.6979066E+00 ( 18.991eV) occ=1.000 0.6773898E+00 ( 18.433eV) occ=1.000 0.6451814E+00 ( 17.556eV) occ=1.000 0.6451398E+00 ( 17.555eV) occ=1.000 0.6265335E+00 ( 17.049eV) occ=1.000 0.6265262E+00 ( 17.049eV) occ=1.000 0.5755659E+00 ( 15.662eV) occ=1.000 0.5741689E+00 ( 15.624eV) occ=1.000 0.5741391E+00 ( 15.623eV) occ=1.000 0.3652382E+00 ( 9.939eV) occ=1.000 0.2237976E+00 ( 6.090eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.9875518E+01 ( 268.729eV) occ=0.000 0.9875417E+01 ( 268.726eV) occ=0.000 0.9754327E+00 ( 26.543eV) occ=0.000 0.9422957E+00 ( 25.641eV) occ=0.002 0.9422852E+00 ( 25.641eV) occ=0.002 0.9422238E+00 ( 25.639eV) occ=0.002 0.8673096E+00 ( 23.601eV) occ=1.000 0.8672052E+00 ( 23.598eV) occ=1.000 0.8004800E+00 ( 21.782eV) occ=1.000 0.8004764E+00 ( 21.782eV) occ=1.000 0.8004028E+00 ( 21.780eV) occ=1.000 0.7857849E+00 ( 21.382eV) occ=1.000 0.7857580E+00 ( 21.382eV) occ=1.000 0.7857520E+00 ( 21.382eV) occ=1.000 0.6363625E+00 ( 17.316eV) occ=1.000 0.6363614E+00 ( 17.316eV) occ=1.000 0.6362979E+00 ( 17.315eV) occ=1.000 0.5155707E+00 ( 14.030eV) occ=1.000 0.5155561E+00 ( 14.029eV) occ=1.000 0.5155433E+00 ( 14.029eV) occ=1.000 0.4559241E+00 ( 12.406eV) occ=1.000 0.4559199E+00 ( 12.406eV) occ=1.000 0.4558704E+00 ( 12.405eV) occ=1.000 0.1717904E+00 ( 4.675eV) occ=1.000 Total BAND energy : -0.1450974425E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/Ni-band.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.178448E+01 main loop : 0.251227E+02 epilogue : 0.366614E+00 total : 0.272738E+02 cputime/step: 0.374966E+00 ( 67 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.130100E+02 0.194179E+00 dot products : 0.152160E+01 0.227105E-01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.404009E+00 0.602998E-02 local pseudopotentials : 0.120878E-03 0.180415E-05 non-local pseudopotentials : 0.478906E+01 0.714784E-01 hartree potentials : 0.326705E-02 0.487619E-04 ion-ion interaction : 0.147700E-02 0.220448E-04 structure factors : 0.202360E+00 0.302029E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.169963E+01 0.253677E-01 queue fft : 0.205294E+01 0.306409E-01 queue fft (serial) : 0.158833E+01 0.237064E-01 queue fft (message passing): 0.410519E+00 0.612715E-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 Sun Sep 12 18:51:26 2010 <<< Task times cpu: 26.4s wall: 27.3s NWChem Input Module ------------------- Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Ni FCC metal, monkhorst-pack=3x3x3, 5x5x5, and 7x7x7, fermi smearing, xc=pbe96 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 22.4401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 22.4401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 22.4439 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 22.4401 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 22.4401 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 22.4439 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.4401 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22.4401 9 10 11 12 13 14 15 16 9 22.4439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 22.4401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 22.4401 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 22.4439 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 17 18 19 20 21 17 0.5000 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.5000 0.0000 0.0000 0.0000 19 0.0000 0.0000 0.5000 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.5000 0.0000 21 0.0000 0.0000 0.0000 0.0000 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000000 1.77255000 1.77270000 3 Ni 28.0000 1.77255000 0.00000000 1.77270000 4 Ni 28.0000 1.77255000 1.77255000 0.00000000 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.545 0.000 0.000 > a2=< 0.000 3.545 0.000 > a3=< 0.000 0.000 3.545 > a= 3.545 b= 3.545 c= 3.545 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.6 reciprocal lattice vectors in a.u. b1=< 0.938 0.000 0.000 > b2=< 0.000 0.938 0.000 > b3=< 0.000 0.000 0.938 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 18:51:26 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2985 - - filtered - Error reading psi - bad grid Error reading psi - bad grid Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: Ni-band.movecs new_filename: Ni-band.movecs converting : 14x 14x 14 --> 32x 32x 32 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 9 spin: 1 nb: 1 converting .... psi: 10 spin: 1 nb: 1 converting .... psi: 11 spin: 1 nb: 1 converting .... psi: 12 spin: 1 nb: 1 converting .... psi: 13 spin: 1 nb: 1 converting .... psi: 14 spin: 1 nb: 1 converting .... psi: 15 spin: 1 nb: 1 converting .... psi: 16 spin: 1 nb: 1 converting .... psi: 17 spin: 1 nb: 1 converting .... psi: 18 spin: 1 nb: 1 converting .... psi: 19 spin: 1 nb: 1 converting .... psi: 20 spin: 1 nb: 1 converting .... psi: 21 spin: 1 nb: 1 converting .... psi: 22 spin: 1 nb: 1 converting .... psi: 23 spin: 1 nb: 1 converting .... psi: 24 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 converting .... psi: 9 spin: 1 nb: 2 converting .... psi: 10 spin: 1 nb: 2 converting .... psi: 11 spin: 1 nb: 2 converting .... psi: 12 spin: 1 nb: 2 converting .... psi: 13 spin: 1 nb: 2 converting .... psi: 14 spin: 1 nb: 2 converting .... psi: 15 spin: 1 nb: 2 converting .... psi: 16 spin: 1 nb: 2 converting .... psi: 17 spin: 1 nb: 2 converting .... psi: 18 spin: 1 nb: 2 converting .... psi: 19 spin: 1 nb: 2 converting .... psi: 20 spin: 1 nb: 2 converting .... psi: 21 spin: 1 nb: 2 converting .... psi: 22 spin: 1 nb: 2 converting .... psi: 23 spin: 1 nb: 2 converting .... psi: 24 spin: 1 nb: 2 converting .... psi: 1 spin: 1 nb: 3 converting .... psi: 2 spin: 1 nb: 3 converting .... psi: 3 spin: 1 nb: 3 converting .... psi: 4 spin: 1 nb: 3 converting .... psi: 5 spin: 1 nb: 3 converting .... psi: 6 spin: 1 nb: 3 converting .... psi: 7 spin: 1 nb: 3 converting .... psi: 8 spin: 1 nb: 3 converting .... psi: 9 spin: 1 nb: 3 converting .... psi: 10 spin: 1 nb: 3 converting .... psi: 11 spin: 1 nb: 3 converting .... psi: 12 spin: 1 nb: 3 converting .... psi: 13 spin: 1 nb: 3 converting .... psi: 14 spin: 1 nb: 3 converting .... psi: 15 spin: 1 nb: 3 converting .... psi: 16 spin: 1 nb: 3 converting .... psi: 17 spin: 1 nb: 3 converting .... psi: 18 spin: 1 nb: 3 converting .... psi: 19 spin: 1 nb: 3 converting .... psi: 20 spin: 1 nb: 3 converting .... psi: 21 spin: 1 nb: 3 converting .... psi: 22 spin: 1 nb: 3 converting .... psi: 23 spin: 1 nb: 3 converting .... psi: 24 spin: 1 nb: 3 converting .... psi: 1 spin: 1 nb: 4 converting .... psi: 2 spin: 1 nb: 4 converting .... psi: 3 spin: 1 nb: 4 converting .... psi: 4 spin: 1 nb: 4 converting .... psi: 5 spin: 1 nb: 4 converting .... psi: 6 spin: 1 nb: 4 converting .... psi: 7 spin: 1 nb: 4 converting .... psi: 8 spin: 1 nb: 4 converting .... psi: 9 spin: 1 nb: 4 converting .... psi: 10 spin: 1 nb: 4 converting .... psi: 11 spin: 1 nb: 4 converting .... psi: 12 spin: 1 nb: 4 converting .... psi: 13 spin: 1 nb: 4 converting .... psi: 14 spin: 1 nb: 4 converting .... psi: 15 spin: 1 nb: 4 converting .... psi: 16 spin: 1 nb: 4 converting .... psi: 17 spin: 1 nb: 4 converting .... psi: 18 spin: 1 nb: 4 converting .... psi: 19 spin: 1 nb: 4 converting .... psi: 20 spin: 1 nb: 4 converting .... psi: 21 spin: 1 nb: 4 converting .... psi: 22 spin: 1 nb: 4 converting .... psi: 23 spin: 1 nb: 4 converting .... psi: 24 spin: 1 nb: 4 converting .... psi: 1 spin: 1 nb: 5 converting .... psi: 2 spin: 1 nb: 5 converting .... psi: 3 spin: 1 nb: 5 converting .... psi: 4 spin: 1 nb: 5 converting .... psi: 5 spin: 1 nb: 5 converting .... psi: 6 spin: 1 nb: 5 converting .... psi: 7 spin: 1 nb: 5 converting .... psi: 8 spin: 1 nb: 5 converting .... psi: 9 spin: 1 nb: 5 converting .... psi: 10 spin: 1 nb: 5 converting .... psi: 11 spin: 1 nb: 5 converting .... psi: 12 spin: 1 nb: 5 converting .... psi: 13 spin: 1 nb: 5 converting .... psi: 14 spin: 1 nb: 5 converting .... psi: 15 spin: 1 nb: 5 converting .... psi: 16 spin: 1 nb: 5 converting .... psi: 17 spin: 1 nb: 5 converting .... psi: 18 spin: 1 nb: 5 converting .... psi: 19 spin: 1 nb: 5 converting .... psi: 20 spin: 1 nb: 5 converting .... psi: 21 spin: 1 nb: 5 converting .... psi: 22 spin: 1 nb: 5 converting .... psi: 23 spin: 1 nb: 5 converting .... psi: 24 spin: 1 nb: 5 converting .... psi: 1 spin: 1 nb: 6 converting .... psi: 2 spin: 1 nb: 6 converting .... psi: 3 spin: 1 nb: 6 converting .... psi: 4 spin: 1 nb: 6 converting .... psi: 5 spin: 1 nb: 6 converting .... psi: 6 spin: 1 nb: 6 converting .... psi: 7 spin: 1 nb: 6 converting .... psi: 8 spin: 1 nb: 6 converting .... psi: 9 spin: 1 nb: 6 converting .... psi: 10 spin: 1 nb: 6 converting .... psi: 11 spin: 1 nb: 6 converting .... psi: 12 spin: 1 nb: 6 converting .... psi: 13 spin: 1 nb: 6 converting .... psi: 14 spin: 1 nb: 6 converting .... psi: 15 spin: 1 nb: 6 converting .... psi: 16 spin: 1 nb: 6 converting .... psi: 17 spin: 1 nb: 6 converting .... psi: 18 spin: 1 nb: 6 converting .... psi: 19 spin: 1 nb: 6 converting .... psi: 20 spin: 1 nb: 6 converting .... psi: 21 spin: 1 nb: 6 converting .... psi: 22 spin: 1 nb: 6 converting .... psi: 23 spin: 1 nb: 6 converting .... psi: 24 spin: 1 nb: 6 converting .... psi: 1 spin: 1 nb: 7 converting .... psi: 2 spin: 1 nb: 7 converting .... psi: 3 spin: 1 nb: 7 converting .... psi: 4 spin: 1 nb: 7 converting .... psi: 5 spin: 1 nb: 7 converting .... psi: 6 spin: 1 nb: 7 converting .... psi: 7 spin: 1 nb: 7 converting .... psi: 8 spin: 1 nb: 7 converting .... psi: 9 spin: 1 nb: 7 converting .... psi: 10 spin: 1 nb: 7 converting .... psi: 11 spin: 1 nb: 7 converting .... psi: 12 spin: 1 nb: 7 converting .... psi: 13 spin: 1 nb: 7 converting .... psi: 14 spin: 1 nb: 7 converting .... psi: 15 spin: 1 nb: 7 converting .... psi: 16 spin: 1 nb: 7 converting .... psi: 17 spin: 1 nb: 7 converting .... psi: 18 spin: 1 nb: 7 converting .... psi: 19 spin: 1 nb: 7 converting .... psi: 20 spin: 1 nb: 7 converting .... psi: 21 spin: 1 nb: 7 converting .... psi: 22 spin: 1 nb: 7 converting .... psi: 23 spin: 1 nb: 7 converting .... psi: 24 spin: 1 nb: 7 converting .... psi: 1 spin: 1 nb: 8 converting .... psi: 2 spin: 1 nb: 8 converting .... psi: 3 spin: 1 nb: 8 converting .... psi: 4 spin: 1 nb: 8 converting .... psi: 5 spin: 1 nb: 8 converting .... psi: 6 spin: 1 nb: 8 converting .... psi: 7 spin: 1 nb: 8 converting .... psi: 8 spin: 1 nb: 8 converting .... psi: 9 spin: 1 nb: 8 converting .... psi: 10 spin: 1 nb: 8 converting .... psi: 11 spin: 1 nb: 8 converting .... psi: 12 spin: 1 nb: 8 converting .... psi: 13 spin: 1 nb: 8 converting .... psi: 14 spin: 1 nb: 8 converting .... psi: 15 spin: 1 nb: 8 converting .... psi: 16 spin: 1 nb: 8 converting .... psi: 17 spin: 1 nb: 8 converting .... psi: 18 spin: 1 nb: 8 converting .... psi: 19 spin: 1 nb: 8 converting .... psi: 20 spin: 1 nb: 8 converting .... psi: 21 spin: 1 nb: 8 converting .... psi: 22 spin: 1 nb: 8 converting .... psi: 23 spin: 1 nb: 8 converting .... psi: 24 spin: 1 nb: 8 converting .... psi: 1 spin: 1 nb: 9 converting .... psi: 2 spin: 1 nb: 9 converting .... psi: 3 spin: 1 nb: 9 converting .... psi: 4 spin: 1 nb: 9 converting .... psi: 5 spin: 1 nb: 9 converting .... psi: 6 spin: 1 nb: 9 converting .... psi: 7 spin: 1 nb: 9 converting .... psi: 8 spin: 1 nb: 9 converting .... psi: 9 spin: 1 nb: 9 converting .... psi: 10 spin: 1 nb: 9 converting .... psi: 11 spin: 1 nb: 9 converting .... psi: 12 spin: 1 nb: 9 converting .... psi: 13 spin: 1 nb: 9 converting .... psi: 14 spin: 1 nb: 9 converting .... psi: 15 spin: 1 nb: 9 converting .... psi: 16 spin: 1 nb: 9 converting .... psi: 17 spin: 1 nb: 9 converting .... psi: 18 spin: 1 nb: 9 converting .... psi: 19 spin: 1 nb: 9 converting .... psi: 20 spin: 1 nb: 9 converting .... psi: 21 spin: 1 nb: 9 converting .... psi: 22 spin: 1 nb: 9 converting .... psi: 23 spin: 1 nb: 9 converting .... psi: 24 spin: 1 nb: 9 converting .... psi: 1 spin: 1 nb: 10 converting .... psi: 2 spin: 1 nb: 10 converting .... psi: 3 spin: 1 nb: 10 converting .... psi: 4 spin: 1 nb: 10 converting .... psi: 5 spin: 1 nb: 10 converting .... psi: 6 spin: 1 nb: 10 converting .... psi: 7 spin: 1 nb: 10 converting .... psi: 8 spin: 1 nb: 10 converting .... psi: 9 spin: 1 nb: 10 converting .... psi: 10 spin: 1 nb: 10 converting .... psi: 11 spin: 1 nb: 10 converting .... psi: 12 spin: 1 nb: 10 converting .... psi: 13 spin: 1 nb: 10 converting .... psi: 14 spin: 1 nb: 10 converting .... psi: 15 spin: 1 nb: 10 converting .... psi: 16 spin: 1 nb: 10 converting .... psi: 17 spin: 1 nb: 10 converting .... psi: 18 spin: 1 nb: 10 converting .... psi: 19 spin: 1 nb: 10 converting .... psi: 20 spin: 1 nb: 10 converting .... psi: 21 spin: 1 nb: 10 converting .... psi: 22 spin: 1 nb: 10 converting .... psi: 23 spin: 1 nb: 10 converting .... psi: 24 spin: 1 nb: 10 converting .... psi: 1 spin: 1 nb: 11 converting .... psi: 2 spin: 1 nb: 11 converting .... psi: 3 spin: 1 nb: 11 converting .... psi: 4 spin: 1 nb: 11 converting .... psi: 5 spin: 1 nb: 11 converting .... psi: 6 spin: 1 nb: 11 converting .... psi: 7 spin: 1 nb: 11 converting .... psi: 8 spin: 1 nb: 11 converting .... psi: 9 spin: 1 nb: 11 converting .... psi: 10 spin: 1 nb: 11 converting .... psi: 11 spin: 1 nb: 11 converting .... psi: 12 spin: 1 nb: 11 converting .... psi: 13 spin: 1 nb: 11 converting .... psi: 14 spin: 1 nb: 11 converting .... psi: 15 spin: 1 nb: 11 converting .... psi: 16 spin: 1 nb: 11 converting .... psi: 17 spin: 1 nb: 11 converting .... psi: 18 spin: 1 nb: 11 converting .... psi: 19 spin: 1 nb: 11 converting .... psi: 20 spin: 1 nb: 11 converting .... psi: 21 spin: 1 nb: 11 converting .... psi: 22 spin: 1 nb: 11 converting .... psi: 23 spin: 1 nb: 11 converting .... psi: 24 spin: 1 nb: 11 converting .... psi: 1 spin: 1 nb: 12 converting .... psi: 2 spin: 1 nb: 12 converting .... psi: 3 spin: 1 nb: 12 converting .... psi: 4 spin: 1 nb: 12 converting .... psi: 5 spin: 1 nb: 12 converting .... psi: 6 spin: 1 nb: 12 converting .... psi: 7 spin: 1 nb: 12 converting .... psi: 8 spin: 1 nb: 12 converting .... psi: 9 spin: 1 nb: 12 converting .... psi: 10 spin: 1 nb: 12 converting .... psi: 11 spin: 1 nb: 12 converting .... psi: 12 spin: 1 nb: 12 converting .... psi: 13 spin: 1 nb: 12 converting .... psi: 14 spin: 1 nb: 12 converting .... psi: 15 spin: 1 nb: 12 converting .... psi: 16 spin: 1 nb: 12 converting .... psi: 17 spin: 1 nb: 12 converting .... psi: 18 spin: 1 nb: 12 converting .... psi: 19 spin: 1 nb: 12 converting .... psi: 20 spin: 1 nb: 12 converting .... psi: 21 spin: 1 nb: 12 converting .... psi: 22 spin: 1 nb: 12 converting .... psi: 23 spin: 1 nb: 12 converting .... psi: 24 spin: 1 nb: 12 converting .... psi: 1 spin: 1 nb: 13 converting .... psi: 2 spin: 1 nb: 13 converting .... psi: 3 spin: 1 nb: 13 converting .... psi: 4 spin: 1 nb: 13 converting .... psi: 5 spin: 1 nb: 13 converting .... psi: 6 spin: 1 nb: 13 converting .... psi: 7 spin: 1 nb: 13 converting .... psi: 8 spin: 1 nb: 13 converting .... psi: 9 spin: 1 nb: 13 converting .... psi: 10 spin: 1 nb: 13 converting .... psi: 11 spin: 1 nb: 13 converting .... psi: 12 spin: 1 nb: 13 converting .... psi: 13 spin: 1 nb: 13 converting .... psi: 14 spin: 1 nb: 13 converting .... psi: 15 spin: 1 nb: 13 converting .... psi: 16 spin: 1 nb: 13 converting .... psi: 17 spin: 1 nb: 13 converting .... psi: 18 spin: 1 nb: 13 converting .... psi: 19 spin: 1 nb: 13 converting .... psi: 20 spin: 1 nb: 13 converting .... psi: 21 spin: 1 nb: 13 converting .... psi: 22 spin: 1 nb: 13 converting .... psi: 23 spin: 1 nb: 13 converting .... psi: 24 spin: 1 nb: 13 converting .... psi: 1 spin: 1 nb: 14 converting .... psi: 2 spin: 1 nb: 14 converting .... psi: 3 spin: 1 nb: 14 converting .... psi: 4 spin: 1 nb: 14 converting .... psi: 5 spin: 1 nb: 14 converting .... psi: 6 spin: 1 nb: 14 converting .... psi: 7 spin: 1 nb: 14 converting .... psi: 8 spin: 1 nb: 14 converting .... psi: 9 spin: 1 nb: 14 converting .... psi: 10 spin: 1 nb: 14 converting .... psi: 11 spin: 1 nb: 14 converting .... psi: 12 spin: 1 nb: 14 converting .... psi: 13 spin: 1 nb: 14 converting .... psi: 14 spin: 1 nb: 14 converting .... psi: 15 spin: 1 nb: 14 converting .... psi: 16 spin: 1 nb: 14 converting .... psi: 17 spin: 1 nb: 14 converting .... psi: 18 spin: 1 nb: 14 converting .... psi: 19 spin: 1 nb: 14 converting .... psi: 20 spin: 1 nb: 14 converting .... psi: 21 spin: 1 nb: 14 converting .... psi: 22 spin: 1 nb: 14 converting .... psi: 23 spin: 1 nb: 14 converting .... psi: 24 spin: 1 nb: 14 input psi filename:./perm/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.699 0.000 0.000 > a2=< 0.000 6.699 0.000 > a3=< 0.000 0.000 6.700 > reciprocal: b1=< 0.938 0.000 0.000 > b2=< 0.000 0.938 0.000 > b3=< 0.000 0.000 0.938 > lattice: a= 6.699 b= 6.699 c= 6.700 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 300.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 14363 waves 14363 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 5046 waves 5046 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 5085 waves 5085 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 5046 waves 5046 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 5085 waves 5085 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 5105 waves 5105 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 5085 waves 5085 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 5046 waves 5046 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 5085 waves 5085 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 5046 waves 5046 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 5085 waves 5085 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 5105 waves 5105 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 5085 waves 5085 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 5105 waves 5105 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 5041 waves 5041 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 18:51:33 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1595256049E+03 -0.14361E+02 0.39634E+00 0.38348E+01 2 -0.1668132613E+03 -0.72877E+01 0.19357E+00 0.20982E+01 3 -0.1677087164E+03 -0.89546E+00 0.12601E+00 0.14640E+01 4 -0.1686142121E+03 -0.90550E+00 0.75423E-01 0.95236E+00 5 -0.1693893217E+03 -0.77511E+00 0.43208E-01 0.59621E+00 6 -0.1700412590E+03 -0.65194E+00 0.23453E-01 0.35382E+00 7 -0.1704441867E+03 -0.40293E+00 0.13107E-01 0.21353E+00 8 -0.1707914797E+03 -0.34729E+00 0.65089E-02 0.11739E+00 9 -0.1710029922E+03 -0.21151E+00 0.33335E-02 0.64446E-01 10 -0.1711566683E+03 -0.15368E+00 0.90093E-02 0.31556E-01 11 -0.1713214772E+03 -0.16481E+00 0.33118E-03 0.40929E-02 12 -0.1713348308E+03 -0.13354E-01 0.37769E-03 0.31691E-02 13 -0.1713489498E+03 -0.14119E-01 0.30007E-03 0.20475E-02 14 -0.1713532252E+03 -0.42754E-02 0.21855E-03 0.14439E-02 15 -0.1713559685E+03 -0.27434E-02 0.17103E-03 0.10894E-02 16 -0.1713571047E+03 -0.11362E-02 0.11580E-03 0.74786E-03 17 -0.1713579551E+03 -0.85037E-03 0.87613E-04 0.56806E-03 18 -0.1713583320E+03 -0.37691E-03 0.56754E-04 0.37767E-03 19 -0.1713585960E+03 -0.26397E-03 0.38201E-04 0.26117E-03 20 -0.1713587505E+03 -0.15450E-03 0.24771E-04 0.17485E-03 21 -0.1713588217E+03 -0.71197E-04 0.61567E-04 0.12661E-03 22 -0.1713586201E+03 0.20156E-03 0.10303E-04 0.93366E-04 23 -0.1713588105E+03 -0.19036E-03 0.26653E-05 0.63286E-04 24 -0.1713590046E+03 -0.19415E-03 0.29206E-05 0.37675E-04 25 -0.1713590278E+03 -0.23163E-04 0.16515E-05 0.29574E-04 26 -0.1713590431E+03 -0.15311E-04 0.10644E-05 0.29171E-04 27 -0.1713590960E+03 -0.52895E-04 0.17855E-05 0.17815E-04 28 -0.1713590869E+03 0.90523E-05 0.15166E-05 0.15589E-04 29 -0.1713591004E+03 -0.13480E-04 0.40283E-06 0.12077E-04 30 -0.1713591300E+03 -0.29605E-04 0.46470E-06 0.82749E-05 31 -0.1713591334E+03 -0.33693E-05 0.33299E-06 0.61729E-05 32 -0.1713591359E+03 -0.25402E-05 0.17304E-06 0.52556E-05 33 -0.1713591437E+03 -0.77437E-05 0.24018E-06 0.37211E-05 34 -0.1713591431E+03 0.53992E-06 0.24219E-06 0.32089E-05 35 -0.1713591457E+03 -0.25496E-05 0.78145E-07 0.24395E-05 36 -0.1713591493E+03 -0.36701E-05 0.96715E-07 0.18035E-05 37 -0.1713591498E+03 -0.44272E-06 0.63925E-07 0.15009E-05 38 -0.1713591504E+03 -0.57760E-06 0.43670E-07 0.12506E-05 39 -0.1713591514E+03 -0.10410E-05 0.41760E-07 0.10113E-05 40 -0.1713591519E+03 -0.50713E-06 0.38134E-07 0.83226E-06 41 -0.1713591524E+03 -0.43815E-06 0.29857E-07 0.68830E-06 42 -0.1713591527E+03 -0.39398E-06 0.27762E-07 0.56521E-06 43 -0.1713591531E+03 -0.31290E-06 0.21666E-07 0.46868E-06 44 -0.1713591533E+03 -0.28124E-06 0.19471E-07 0.38764E-06 45 -0.1713591536E+03 -0.24444E-06 0.15613E-07 0.32386E-06 46 -0.1713591538E+03 -0.20993E-06 0.13801E-07 0.27154E-06 47 -0.1713591540E+03 -0.19130E-06 0.10881E-07 0.23059E-06 48 -0.1713591542E+03 -0.16526E-06 0.91395E-08 0.19806E-06 49 -0.1713591543E+03 -0.15334E-06 0.70477E-08 0.17340E-06 50 -0.1713591544E+03 -0.13335E-06 0.56960E-08 0.15450E-06 51 -0.1713591546E+03 -0.12429E-06 0.42585E-08 0.14061E-06 52 -0.1713591547E+03 -0.10748E-06 0.33161E-08 0.13037E-06 53 -0.1713591548E+03 -0.10047E-06 0.24003E-08 0.12311E-06 54 -0.1713591549E+03 -0.87948E-07 0.18068E-08 0.11796E-06 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 18:54:11 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713598675E+03 ( -0.42840E+02/ion) total orbital energy: 0.1821715633E+02 ( 0.75905E+00/electron) hartree energy : 0.2493862263E+02 ( 0.10391E+01/electron) exc-corr energy : -0.6513429718E+02 ( -0.27139E+01/electron) ion-ion energy : -0.1368726560E+03 ( -0.34218E+02/ion) smearing energy : -0.7126150970E-03 ( -0.29692E-04/electron) K.S. kinetic energy : 0.1538420055E+03 ( 0.64101E+01/electron) K.S. V_l energy : 0.2552583541E+01 ( 0.10636E+00/electron) K.S. V_nl energy : -0.1595290863E+03 ( -0.66470E+01/electron) K.S. V_Hart energy : 0.4987724527E+02 ( 0.20782E+01/electron) K.S. V_xc energy : -0.3736971770E+02 ( -0.15571E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9390736605E+00 Fermi energy = 0.5299986E+00 ( 14.422eV) Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.6040073E+00 ( 16.436eV) occ=0.000 0.6040049E+00 ( 16.436eV) occ=0.000 0.6039900E+00 ( 16.436eV) occ=0.000 0.5303287E+00 ( 14.431eV) occ=0.424 0.5303178E+00 ( 14.431eV) occ=0.425 0.5303029E+00 ( 14.430eV) occ=0.426 0.5167155E+00 ( 14.061eV) occ=1.000 0.5167123E+00 ( 14.061eV) occ=1.000 0.4777582E+00 ( 13.001eV) occ=1.000 0.4777364E+00 ( 13.000eV) occ=1.000 0.4777295E+00 ( 13.000eV) occ=1.000 0.4680576E+00 ( 12.737eV) occ=1.000 0.4680388E+00 ( 12.736eV) occ=1.000 0.4646919E+00 ( 12.645eV) occ=1.000 0.4646803E+00 ( 12.645eV) occ=1.000 0.4646616E+00 ( 12.644eV) occ=1.000 0.4590803E+00 ( 12.492eV) occ=1.000 0.4438128E+00 ( 12.077eV) occ=1.000 0.4438069E+00 ( 12.077eV) occ=1.000 0.4437952E+00 ( 12.076eV) occ=1.000 0.3907868E+00 ( 10.634eV) occ=1.000 0.3907814E+00 ( 10.634eV) occ=1.000 0.3907756E+00 ( 10.634eV) occ=1.000 0.3380810E+00 ( 9.200eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.7148844E+00 ( 19.453eV) occ=0.000 0.5895702E+00 ( 16.043eV) occ=0.000 0.5895600E+00 ( 16.043eV) occ=0.000 0.5246354E+00 ( 14.276eV) occ=0.995 0.5192368E+00 ( 14.129eV) occ=1.000 0.5129115E+00 ( 13.957eV) occ=1.000 0.5129087E+00 ( 13.957eV) occ=1.000 0.5046746E+00 ( 13.733eV) occ=1.000 0.5046712E+00 ( 13.733eV) occ=1.000 0.4996290E+00 ( 13.596eV) occ=1.000 0.4893832E+00 ( 13.317eV) occ=1.000 0.4832333E+00 ( 13.150eV) occ=1.000 0.4688295E+00 ( 12.758eV) occ=1.000 0.4558222E+00 ( 12.404eV) occ=1.000 0.4505814E+00 ( 12.261eV) occ=1.000 0.4505698E+00 ( 12.261eV) occ=1.000 0.4437148E+00 ( 12.074eV) occ=1.000 0.4267530E+00 ( 11.613eV) occ=1.000 0.4267511E+00 ( 11.613eV) occ=1.000 0.4229173E+00 ( 11.508eV) occ=1.000 0.4167745E+00 ( 11.341eV) occ=1.000 0.3952772E+00 ( 10.756eV) occ=1.000 0.3952725E+00 ( 10.756eV) occ=1.000 0.3053693E+00 ( 8.310eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.6040067E+00 ( 16.436eV) occ=0.000 0.6040033E+00 ( 16.436eV) occ=0.000 0.6039924E+00 ( 16.436eV) occ=0.000 0.5303296E+00 ( 14.431eV) occ=0.424 0.5303184E+00 ( 14.431eV) occ=0.425 0.5303036E+00 ( 14.430eV) occ=0.425 0.5167154E+00 ( 14.061eV) occ=1.000 0.5167120E+00 ( 14.061eV) occ=1.000 0.4777564E+00 ( 13.001eV) occ=1.000 0.4777384E+00 ( 13.000eV) occ=1.000 0.4777287E+00 ( 13.000eV) occ=1.000 0.4680589E+00 ( 12.737eV) occ=1.000 0.4680387E+00 ( 12.736eV) occ=1.000 0.4646911E+00 ( 12.645eV) occ=1.000 0.4646800E+00 ( 12.645eV) occ=1.000 0.4646609E+00 ( 12.644eV) occ=1.000 0.4590796E+00 ( 12.492eV) occ=1.000 0.4438126E+00 ( 12.077eV) occ=1.000 0.4438060E+00 ( 12.077eV) occ=1.000 0.4437957E+00 ( 12.076eV) occ=1.000 0.3907863E+00 ( 10.634eV) occ=1.000 0.3907831E+00 ( 10.634eV) occ=1.000 0.3907753E+00 ( 10.634eV) occ=1.000 0.3380812E+00 ( 9.200eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.7148845E+00 ( 19.453eV) occ=0.000 0.5895788E+00 ( 16.043eV) occ=0.000 0.5895485E+00 ( 16.043eV) occ=0.000 0.5246360E+00 ( 14.276eV) occ=0.995 0.5192368E+00 ( 14.129eV) occ=1.000 0.5129248E+00 ( 13.958eV) occ=1.000 0.5128974E+00 ( 13.957eV) occ=1.000 0.5046784E+00 ( 13.733eV) occ=1.000 0.5046667E+00 ( 13.733eV) occ=1.000 0.4996279E+00 ( 13.596eV) occ=1.000 0.4893820E+00 ( 13.317eV) occ=1.000 0.4832334E+00 ( 13.150eV) occ=1.000 0.4688287E+00 ( 12.758eV) occ=1.000 0.4558233E+00 ( 12.404eV) occ=1.000 0.4505924E+00 ( 12.261eV) occ=1.000 0.4505591E+00 ( 12.260eV) occ=1.000 0.4437159E+00 ( 12.074eV) occ=1.000 0.4267629E+00 ( 11.613eV) occ=1.000 0.4267419E+00 ( 11.612eV) occ=1.000 0.4229184E+00 ( 11.508eV) occ=1.000 0.4167728E+00 ( 11.341eV) occ=1.000 0.3952775E+00 ( 10.756eV) occ=1.000 0.3952723E+00 ( 10.756eV) occ=1.000 0.3053692E+00 ( 8.310eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.7366128E+00 ( 20.044eV) occ=0.000 0.7361529E+00 ( 20.032eV) occ=0.000 0.5355750E+00 ( 14.574eV) occ=0.004 0.5355747E+00 ( 14.574eV) occ=0.004 0.5229842E+00 ( 14.231eV) occ=0.999 0.5129042E+00 ( 13.957eV) occ=1.000 0.5129021E+00 ( 13.957eV) occ=1.000 0.5100627E+00 ( 13.880eV) occ=1.000 0.5100036E+00 ( 13.878eV) occ=1.000 0.5099977E+00 ( 13.878eV) occ=1.000 0.5007229E+00 ( 13.625eV) occ=1.000 0.4888012E+00 ( 13.301eV) occ=1.000 0.4779701E+00 ( 13.006eV) occ=1.000 0.4779680E+00 ( 13.006eV) occ=1.000 0.4704721E+00 ( 12.802eV) occ=1.000 0.4704710E+00 ( 12.802eV) occ=1.000 0.4467724E+00 ( 12.157eV) occ=1.000 0.4170759E+00 ( 11.349eV) occ=1.000 0.4170746E+00 ( 11.349eV) occ=1.000 0.4148716E+00 ( 11.289eV) occ=1.000 0.4019659E+00 ( 10.938eV) occ=1.000 0.4019627E+00 ( 10.938eV) occ=1.000 0.3646333E+00 ( 9.922eV) occ=1.000 0.2578701E+00 ( 7.017eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.7148819E+00 ( 19.453eV) occ=0.000 0.5895825E+00 ( 16.043eV) occ=0.000 0.5895522E+00 ( 16.043eV) occ=0.000 0.5246322E+00 ( 14.276eV) occ=0.995 0.5192398E+00 ( 14.129eV) occ=1.000 0.5129232E+00 ( 13.957eV) occ=1.000 0.5128957E+00 ( 13.957eV) occ=1.000 0.5046786E+00 ( 13.733eV) occ=1.000 0.5046670E+00 ( 13.733eV) occ=1.000 0.4996278E+00 ( 13.596eV) occ=1.000 0.4893819E+00 ( 13.317eV) occ=1.000 0.4832363E+00 ( 13.150eV) occ=1.000 0.4688319E+00 ( 12.758eV) occ=1.000 0.4558208E+00 ( 12.404eV) occ=1.000 0.4505890E+00 ( 12.261eV) occ=1.000 0.4505551E+00 ( 12.260eV) occ=1.000 0.4437132E+00 ( 12.074eV) occ=1.000 0.4267641E+00 ( 11.613eV) occ=1.000 0.4267434E+00 ( 11.612eV) occ=1.000 0.4229166E+00 ( 11.508eV) occ=1.000 0.4167764E+00 ( 11.341eV) occ=1.000 0.3952777E+00 ( 10.756eV) occ=1.000 0.3952724E+00 ( 10.756eV) occ=1.000 0.3053699E+00 ( 8.310eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.6040067E+00 ( 16.436eV) occ=0.000 0.6040032E+00 ( 16.436eV) occ=0.000 0.6039916E+00 ( 16.436eV) occ=0.000 0.5303288E+00 ( 14.431eV) occ=0.424 0.5303178E+00 ( 14.431eV) occ=0.425 0.5303029E+00 ( 14.430eV) occ=0.426 0.5167159E+00 ( 14.061eV) occ=1.000 0.5167120E+00 ( 14.061eV) occ=1.000 0.4777575E+00 ( 13.001eV) occ=1.000 0.4777362E+00 ( 13.000eV) occ=1.000 0.4777308E+00 ( 13.000eV) occ=1.000 0.4680582E+00 ( 12.737eV) occ=1.000 0.4680381E+00 ( 12.736eV) occ=1.000 0.4646920E+00 ( 12.645eV) occ=1.000 0.4646801E+00 ( 12.645eV) occ=1.000 0.4646617E+00 ( 12.644eV) occ=1.000 0.4590806E+00 ( 12.492eV) occ=1.000 0.4438125E+00 ( 12.077eV) occ=1.000 0.4438070E+00 ( 12.077eV) occ=1.000 0.4437954E+00 ( 12.076eV) occ=1.000 0.3907870E+00 ( 10.634eV) occ=1.000 0.3907816E+00 ( 10.634eV) occ=1.000 0.3907753E+00 ( 10.634eV) occ=1.000 0.3380807E+00 ( 9.200eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.7148829E+00 ( 19.453eV) occ=0.000 0.5895725E+00 ( 16.043eV) occ=0.000 0.5895623E+00 ( 16.043eV) occ=0.000 0.5246329E+00 ( 14.276eV) occ=0.995 0.5192386E+00 ( 14.129eV) occ=1.000 0.5129107E+00 ( 13.957eV) occ=1.000 0.5129075E+00 ( 13.957eV) occ=1.000 0.5046747E+00 ( 13.733eV) occ=1.000 0.5046714E+00 ( 13.733eV) occ=1.000 0.4996289E+00 ( 13.596eV) occ=1.000 0.4893832E+00 ( 13.317eV) occ=1.000 0.4832351E+00 ( 13.150eV) occ=1.000 0.4688315E+00 ( 12.758eV) occ=1.000 0.4558207E+00 ( 12.404eV) occ=1.000 0.4505792E+00 ( 12.261eV) occ=1.000 0.4505676E+00 ( 12.261eV) occ=1.000 0.4437132E+00 ( 12.074eV) occ=1.000 0.4267536E+00 ( 11.613eV) occ=1.000 0.4267522E+00 ( 11.613eV) occ=1.000 0.4229162E+00 ( 11.508eV) occ=1.000 0.4167766E+00 ( 11.341eV) occ=1.000 0.3952774E+00 ( 10.756eV) occ=1.000 0.3952725E+00 ( 10.756eV) occ=1.000 0.3053697E+00 ( 8.310eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.6040079E+00 ( 16.436eV) occ=0.000 0.6040045E+00 ( 16.436eV) occ=0.000 0.6039923E+00 ( 16.436eV) occ=0.000 0.5303317E+00 ( 14.431eV) occ=0.423 0.5303208E+00 ( 14.431eV) occ=0.424 0.5303063E+00 ( 14.430eV) occ=0.425 0.5167129E+00 ( 14.061eV) occ=1.000 0.5167122E+00 ( 14.061eV) occ=1.000 0.4777555E+00 ( 13.000eV) occ=1.000 0.4777359E+00 ( 13.000eV) occ=1.000 0.4777279E+00 ( 13.000eV) occ=1.000 0.4680610E+00 ( 12.737eV) occ=1.000 0.4680414E+00 ( 12.736eV) occ=1.000 0.4646902E+00 ( 12.645eV) occ=1.000 0.4646778E+00 ( 12.645eV) occ=1.000 0.4646588E+00 ( 12.644eV) occ=1.000 0.4590765E+00 ( 12.492eV) occ=1.000 0.4438119E+00 ( 12.077eV) occ=1.000 0.4438057E+00 ( 12.077eV) occ=1.000 0.4437946E+00 ( 12.076eV) occ=1.000 0.3907873E+00 ( 10.634eV) occ=1.000 0.3907832E+00 ( 10.634eV) occ=1.000 0.3907767E+00 ( 10.634eV) occ=1.000 0.3380823E+00 ( 9.200eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.7149178E+00 ( 19.454eV) occ=0.000 0.5895874E+00 ( 16.044eV) occ=0.000 0.5895863E+00 ( 16.044eV) occ=0.000 0.5246312E+00 ( 14.276eV) occ=0.995 0.5192402E+00 ( 14.129eV) occ=1.000 0.5129087E+00 ( 13.957eV) occ=1.000 0.5129060E+00 ( 13.957eV) occ=1.000 0.5046774E+00 ( 13.733eV) occ=1.000 0.5046740E+00 ( 13.733eV) occ=1.000 0.4996334E+00 ( 13.596eV) occ=1.000 0.4893935E+00 ( 13.317eV) occ=1.000 0.4832418E+00 ( 13.150eV) occ=1.000 0.4688223E+00 ( 12.757eV) occ=1.000 0.4558035E+00 ( 12.403eV) occ=1.000 0.4505756E+00 ( 12.261eV) occ=1.000 0.4505741E+00 ( 12.261eV) occ=1.000 0.4437097E+00 ( 12.074eV) occ=1.000 0.4267467E+00 ( 11.612eV) occ=1.000 0.4267454E+00 ( 11.612eV) occ=1.000 0.4229214E+00 ( 11.508eV) occ=1.000 0.4167793E+00 ( 11.341eV) occ=1.000 0.3952856E+00 ( 10.756eV) occ=1.000 0.3952821E+00 ( 10.756eV) occ=1.000 0.3053770E+00 ( 8.310eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.7361464E+00 ( 20.032eV) occ=0.000 0.7360900E+00 ( 20.030eV) occ=0.000 0.5355860E+00 ( 14.574eV) occ=0.004 0.5355370E+00 ( 14.573eV) occ=0.004 0.5229759E+00 ( 14.231eV) occ=0.999 0.5129034E+00 ( 13.957eV) occ=1.000 0.5128977E+00 ( 13.957eV) occ=1.000 0.5100469E+00 ( 13.879eV) occ=1.000 0.5100275E+00 ( 13.879eV) occ=1.000 0.5099871E+00 ( 13.878eV) occ=1.000 0.5007586E+00 ( 13.626eV) occ=1.000 0.4888205E+00 ( 13.302eV) occ=1.000 0.4779670E+00 ( 13.006eV) occ=1.000 0.4779567E+00 ( 13.006eV) occ=1.000 0.4704767E+00 ( 12.802eV) occ=1.000 0.4704596E+00 ( 12.802eV) occ=1.000 0.4467818E+00 ( 12.158eV) occ=1.000 0.4170794E+00 ( 11.349eV) occ=1.000 0.4170705E+00 ( 11.349eV) occ=1.000 0.4148706E+00 ( 11.289eV) occ=1.000 0.4019804E+00 ( 10.939eV) occ=1.000 0.4019529E+00 ( 10.938eV) occ=1.000 0.3646472E+00 ( 9.923eV) occ=1.000 0.2578785E+00 ( 7.017eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.7149196E+00 ( 19.454eV) occ=0.000 0.5895851E+00 ( 16.044eV) occ=0.000 0.5895835E+00 ( 16.044eV) occ=0.000 0.5246339E+00 ( 14.276eV) occ=0.995 0.5192385E+00 ( 14.129eV) occ=1.000 0.5129092E+00 ( 13.957eV) occ=1.000 0.5129073E+00 ( 13.957eV) occ=1.000 0.5046771E+00 ( 13.733eV) occ=1.000 0.5046738E+00 ( 13.733eV) occ=1.000 0.4996335E+00 ( 13.596eV) occ=1.000 0.4893936E+00 ( 13.317eV) occ=1.000 0.4832402E+00 ( 13.150eV) occ=1.000 0.4688202E+00 ( 12.757eV) occ=1.000 0.4558049E+00 ( 12.403eV) occ=1.000 0.4505778E+00 ( 12.261eV) occ=1.000 0.4505771E+00 ( 12.261eV) occ=1.000 0.4437112E+00 ( 12.074eV) occ=1.000 0.4267462E+00 ( 11.612eV) occ=1.000 0.4267443E+00 ( 11.612eV) occ=1.000 0.4229227E+00 ( 11.508eV) occ=1.000 0.4167767E+00 ( 11.341eV) occ=1.000 0.3952854E+00 ( 10.756eV) occ=1.000 0.3952821E+00 ( 10.756eV) occ=1.000 0.3053765E+00 ( 8.310eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.7361470E+00 ( 20.032eV) occ=0.000 0.7360831E+00 ( 20.030eV) occ=0.000 0.5355643E+00 ( 14.574eV) occ=0.004 0.5355613E+00 ( 14.573eV) occ=0.004 0.5229771E+00 ( 14.231eV) occ=0.999 0.5129031E+00 ( 13.957eV) occ=1.000 0.5128966E+00 ( 13.957eV) occ=1.000 0.5100494E+00 ( 13.879eV) occ=1.000 0.5100077E+00 ( 13.878eV) occ=1.000 0.5100034E+00 ( 13.878eV) occ=1.000 0.5007571E+00 ( 13.626eV) occ=1.000 0.4888191E+00 ( 13.302eV) occ=1.000 0.4779657E+00 ( 13.006eV) occ=1.000 0.4779569E+00 ( 13.006eV) occ=1.000 0.4704767E+00 ( 12.802eV) occ=1.000 0.4704586E+00 ( 12.802eV) occ=1.000 0.4467830E+00 ( 12.158eV) occ=1.000 0.4170794E+00 ( 11.349eV) occ=1.000 0.4170694E+00 ( 11.349eV) occ=1.000 0.4148718E+00 ( 11.289eV) occ=1.000 0.4019687E+00 ( 10.938eV) occ=1.000 0.4019659E+00 ( 10.938eV) occ=1.000 0.3646474E+00 ( 9.923eV) occ=1.000 0.2578786E+00 ( 7.017eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6238661E+00 ( 16.976eV) occ=0.000 0.6238653E+00 ( 16.976eV) occ=0.000 0.6237935E+00 ( 16.974eV) occ=0.000 0.5355588E+00 ( 14.573eV) occ=0.004 0.5355478E+00 ( 14.573eV) occ=0.004 0.5355473E+00 ( 14.573eV) occ=0.004 0.5355382E+00 ( 14.573eV) occ=0.004 0.5355327E+00 ( 14.573eV) occ=0.004 0.5355095E+00 ( 14.572eV) occ=0.004 0.5296225E+00 ( 14.412eV) occ=0.598 0.5296060E+00 ( 14.411eV) occ=0.600 0.5295945E+00 ( 14.411eV) occ=0.600 0.5037782E+00 ( 13.709eV) occ=1.000 0.5037548E+00 ( 13.708eV) occ=1.000 0.4639196E+00 ( 12.624eV) occ=1.000 0.4639176E+00 ( 12.624eV) occ=1.000 0.4639027E+00 ( 12.624eV) occ=1.000 0.3999341E+00 ( 10.883eV) occ=1.000 0.3999296E+00 ( 10.883eV) occ=1.000 0.3999283E+00 ( 10.883eV) occ=1.000 0.3797140E+00 ( 10.333eV) occ=1.000 0.3797081E+00 ( 10.332eV) occ=1.000 0.3796968E+00 ( 10.332eV) occ=1.000 0.2044096E+00 ( 5.562eV) occ=1.000 Total BAND energy : -0.1713598675E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( 0.00000 -3.34963 -3.34992 ) - fixed 3 Ni ( -3.34963 0.00000 -3.34992 ) - fixed 4 Ni ( -3.34963 -3.34963 0.00000 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2985 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.30935 -0.00010 0.00009 ) ( -0.00010 -15.30928 0.00003 ) ( 0.00009 0.00003 -15.30790 ) =================================================== |S| = 0.26516E+02 pressure = -.153E+02 au = -.450E+04 Mbar = -.450E+06 GPa = -.445E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.24087 0.00002 -0.00002 ) ( 0.00002 -1.24088 -0.00001 ) ( -0.00002 -0.00001 -1.24073 ) =================================================== |S| = 0.21492E+01 pressure = -.124E+01 au = -.365E+03 Mbar = -.365E+05 GPa = -.360E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.38116 -0.00003 0.00004 ) ( -0.00003 -8.38115 0.00001 ) ( 0.00004 0.00001 -8.38056 ) =================================================== |S| = 0.14516E+02 pressure = -.838E+01 au = -.247E+04 Mbar = -.247E+06 GPa = -.243E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.19552 0.00011 -0.00010 ) ( 0.00011 16.19545 -0.00004 ) ( -0.00010 -0.00004 16.19404 ) =================================================== |S| = 0.28051E+02 pressure = 0.162E+02 au = 0.476E+04 Mbar = 0.476E+06 GPa = 0.470E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.02301 0.00000 0.00000 ) ( 0.00000 -4.02301 0.00000 ) ( 0.00000 0.00000 -4.02267 ) =================================================== |S| = 0.69679E+01 pressure = -.402E+01 au = -.118E+04 Mbar = -.118E+06 GPa = -.117E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 5.96631 0.00000 0.00000 ) ( 0.00000 5.96631 0.00000 ) ( 0.00000 0.00000 5.96579 ) =================================================== |S| = 0.10334E+02 pressure = 0.597E+01 au = 0.176E+04 Mbar = 0.176E+06 GPa = 0.173E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.94329 0.00000 0.00000 ) ( 0.00000 1.94330 0.00000 ) ( 0.00000 0.00000 1.94312 ) =================================================== |S| = 0.33658E+01 pressure = 0.194E+01 au = 0.572E+03 Mbar = 0.572E+05 GPa = 0.564E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 6.81030 0.00000 0.00000 ) ( 0.00000 6.81030 0.00000 ) ( 0.00000 0.00000 6.80981 ) =================================================== |S| = 0.11796E+02 pressure = 0.681E+01 au = 0.200E+04 Mbar = 0.200E+06 GPa = 0.198E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.01773 -0.00001 0.00000 ) ( -0.00001 0.01773 0.00000 ) ( 0.00000 0.00000 0.01778 ) =================================================== |S| = 0.30740E-01 pressure = 0.177E-01 au = 0.522E+01 Mbar = 0.522E+03 GPa = 0.515E+07 atm dE/da = 0.01773 dE/db = 0.01773 dE/dc = 0.01778 dE/dalpha = 0.00000 dE/dbeta = -0.00001 dE/dgamma = 0.00008 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00040 0.00000 0.00000 ) ( 0.00000 -0.00040 0.00000 ) ( 0.00000 0.00000 -0.00040 ) =================================================== |S| = 0.68489E-03 pressure = -.395E-03 au = -.116E+00 Mbar = -.116E+02 GPa = -.115E+06 atm Writing Crystallographic Information File:./perm/nickel333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.676789E+01 main loop : 0.163712E+03 epilogue : 0.234994E+01 total : 0.172830E+03 cputime/step: 0.297659E+01 ( 55 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.682160E+02 0.124029E+01 dot products : 0.189270E+02 0.344128E+00 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.219602E+01 0.399276E-01 local pseudopotentials : 0.792098E-02 0.144018E-03 non-local pseudopotentials : 0.425905E+02 0.774374E+00 hartree potentials : 0.242867E-01 0.441577E-03 ion-ion interaction : 0.357258E-01 0.649561E-03 structure factors : 0.272421E+01 0.495311E-01 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.109147E+02 0.198450E+00 queue fft : 0.143078E+02 0.260142E+00 queue fft (serial) : 0.645482E+01 0.117360E+00 queue fft (message passing): 0.708113E+01 0.128748E+00 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 Sun Sep 12 18:54:19 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -171.35986748 0.0D+00 0.01778 0.00671 0.00000 0.00000 200.3 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 18:54:19 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2984 - - filtered - 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/Ni-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.201486E-05 ( 0.240000E+02) - error(after)= 0.248690E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.287898E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.201243E-05 ( 0.240000E+02) - error(after)= 0.213163E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.287709E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.237924E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.287787E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.201190E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.288167E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.201353E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.288132E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.226619E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.288149E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.226431E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.288365E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.664 0.000 0.000 > a2=< 0.000 6.664 0.000 > a3=< 0.000 0.000 6.664 > reciprocal: b1=< 0.943 0.000 0.000 > b2=< 0.000 0.943 0.000 > b3=< 0.000 0.000 0.943 > lattice: a= 6.664 b= 6.664 c= 6.664 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 295.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.314 0.314 0.314> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.314 0.314> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.314 0.314 0.314> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.314 0.000 0.314> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.314> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.314 0.000 -0.314> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.314 -0.314 0.314> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.314 0.314 -0.314> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.314 0.314 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.314 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.314 -0.314 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.314 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13997 waves 13997 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4977 waves 4977 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4985 waves 4985 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4977 waves 4977 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4985 waves 4985 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 5025 waves 5025 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4985 waves 4985 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4977 waves 4977 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4985 waves 4985 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4977 waves 4977 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4985 waves 4985 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 5025 waves 5025 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4985 waves 4985 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 5025 waves 5025 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4945 waves 4945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 18:54:26 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713561415E+03 -0.10181E-01 0.25984E-03 0.24682E-02 2 -0.1713581669E+03 -0.20254E-02 0.14651E-03 0.14690E-02 3 -0.1713595943E+03 -0.14274E-02 0.78258E-04 0.83412E-03 4 -0.1713602269E+03 -0.63255E-03 0.46146E-04 0.51067E-03 5 -0.1713607421E+03 -0.51526E-03 0.25820E-04 0.29564E-03 6 -0.1713610406E+03 -0.29845E-03 0.14924E-04 0.17454E-03 7 -0.1713614927E+03 -0.45209E-03 0.31323E-04 0.68999E-04 8 -0.1713616250E+03 -0.13238E-03 0.21731E-04 0.17509E-04 9 -0.1713617101E+03 -0.85017E-04 0.33586E-05 0.13257E-04 10 -0.1713617338E+03 -0.23704E-04 0.21450E-05 0.67000E-05 11 -0.1713617439E+03 -0.10152E-04 0.64788E-06 0.30583E-05 12 -0.1713617451E+03 -0.11402E-05 0.10924E-05 0.17537E-05 13 -0.1713617446E+03 0.48658E-06 0.10896E-06 0.80983E-06 14 -0.1713617453E+03 -0.69383E-06 0.88377E-07 0.46970E-06 15 -0.1713617452E+03 0.24890E-07 0.42722E-07 0.31793E-06 16 -0.1713617454E+03 -0.14806E-06 0.24356E-07 0.19275E-06 17 -0.1713617455E+03 -0.93107E-07 0.12872E-07 0.13426E-06 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 18:55:10 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713624537E+03 ( -0.42841E+02/ion) total orbital energy: 0.1861125668E+02 ( 0.77547E+00/electron) hartree energy : 0.2461472877E+02 ( 0.10256E+01/electron) exc-corr energy : -0.6515541718E+02 ( -0.27148E+01/electron) ion-ion energy : -0.1376017008E+03 ( -0.34400E+02/ion) smearing energy : -0.7082534162E-03 ( -0.29511E-04/electron) K.S. kinetic energy : 0.1538255728E+03 ( 0.64094E+01/electron) K.S. V_l energy : 0.2782972713E+01 ( 0.11596E+00/electron) K.S. V_nl energy : -0.1594894469E+03 ( -0.66454E+01/electron) K.S. V_Hart energy : 0.4922945754E+02 ( 0.20512E+01/electron) K.S. V_xc energy : -0.3739639496E+02 ( -0.15582E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9418031668E+00 Fermi energy = 0.5416073E+00 ( 14.738eV) Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.6164563E+00 ( 16.775eV) occ=0.000 0.6164387E+00 ( 16.774eV) occ=0.000 0.6164158E+00 ( 16.774eV) occ=0.000 0.5419161E+00 ( 14.746eV) occ=0.422 0.5418243E+00 ( 14.744eV) occ=0.424 0.5417242E+00 ( 14.741eV) occ=0.426 0.5278595E+00 ( 14.364eV) occ=1.000 0.5278593E+00 ( 14.364eV) occ=1.000 0.4880107E+00 ( 13.280eV) occ=1.000 0.4879207E+00 ( 13.277eV) occ=1.000 0.4878304E+00 ( 13.275eV) occ=1.000 0.4780096E+00 ( 13.007eV) occ=1.000 0.4779910E+00 ( 13.007eV) occ=1.000 0.4746897E+00 ( 12.917eV) occ=1.000 0.4745786E+00 ( 12.914eV) occ=1.000 0.4744727E+00 ( 12.911eV) occ=1.000 0.4688675E+00 ( 12.759eV) occ=1.000 0.4532004E+00 ( 12.332eV) occ=1.000 0.4531383E+00 ( 12.331eV) occ=1.000 0.4530706E+00 ( 12.329eV) occ=1.000 0.3994141E+00 ( 10.869eV) occ=1.000 0.3993774E+00 ( 10.868eV) occ=1.000 0.3993378E+00 ( 10.867eV) occ=1.000 0.3466134E+00 ( 9.432eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.314 0.314> orbital energies: 0.7290045E+00 ( 19.837eV) occ=0.000 0.6021916E+00 ( 16.387eV) occ=0.000 0.6021811E+00 ( 16.386eV) occ=0.000 0.5359967E+00 ( 14.585eV) occ=0.996 0.5304712E+00 ( 14.435eV) occ=1.000 0.5239734E+00 ( 14.258eV) occ=1.000 0.5239664E+00 ( 14.258eV) occ=1.000 0.5154957E+00 ( 14.027eV) occ=1.000 0.5154873E+00 ( 14.027eV) occ=1.000 0.5103244E+00 ( 13.887eV) occ=1.000 0.4998364E+00 ( 13.601eV) occ=1.000 0.4935730E+00 ( 13.431eV) occ=1.000 0.4787957E+00 ( 13.029eV) occ=1.000 0.4655113E+00 ( 12.667eV) occ=1.000 0.4601488E+00 ( 12.521eV) occ=1.000 0.4601372E+00 ( 12.521eV) occ=1.000 0.4530968E+00 ( 12.329eV) occ=1.000 0.4357593E+00 ( 11.858eV) occ=1.000 0.4357552E+00 ( 11.858eV) occ=1.000 0.4318139E+00 ( 11.750eV) occ=1.000 0.4256534E+00 ( 11.583eV) occ=1.000 0.4041283E+00 ( 10.997eV) occ=1.000 0.4041244E+00 ( 10.997eV) occ=1.000 0.3138584E+00 ( 8.541eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.314 0.314 0.314> orbital energies: 0.6164561E+00 ( 16.775eV) occ=0.000 0.6164381E+00 ( 16.774eV) occ=0.000 0.6164163E+00 ( 16.774eV) occ=0.000 0.5419162E+00 ( 14.746eV) occ=0.422 0.5418242E+00 ( 14.744eV) occ=0.424 0.5417243E+00 ( 14.741eV) occ=0.426 0.5278594E+00 ( 14.364eV) occ=1.000 0.5278589E+00 ( 14.364eV) occ=1.000 0.4880100E+00 ( 13.280eV) occ=1.000 0.4879203E+00 ( 13.277eV) occ=1.000 0.4878298E+00 ( 13.275eV) occ=1.000 0.4780087E+00 ( 13.007eV) occ=1.000 0.4779925E+00 ( 13.007eV) occ=1.000 0.4746895E+00 ( 12.917eV) occ=1.000 0.4745780E+00 ( 12.914eV) occ=1.000 0.4744726E+00 ( 12.911eV) occ=1.000 0.4688677E+00 ( 12.759eV) occ=1.000 0.4532006E+00 ( 12.332eV) occ=1.000 0.4531383E+00 ( 12.331eV) occ=1.000 0.4530708E+00 ( 12.329eV) occ=1.000 0.3994143E+00 ( 10.869eV) occ=1.000 0.3993775E+00 ( 10.868eV) occ=1.000 0.3993379E+00 ( 10.867eV) occ=1.000 0.3466141E+00 ( 9.432eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.314 0.000 0.314> orbital energies: 0.7290059E+00 ( 19.837eV) occ=0.000 0.6022839E+00 ( 16.389eV) occ=0.000 0.6020876E+00 ( 16.384eV) occ=0.000 0.5359961E+00 ( 14.585eV) occ=0.996 0.5304711E+00 ( 14.435eV) occ=1.000 0.5240603E+00 ( 14.261eV) occ=1.000 0.5238807E+00 ( 14.256eV) occ=1.000 0.5155314E+00 ( 14.028eV) occ=1.000 0.5154480E+00 ( 14.026eV) occ=1.000 0.5103293E+00 ( 13.887eV) occ=1.000 0.4998345E+00 ( 13.601eV) occ=1.000 0.4935723E+00 ( 13.431eV) occ=1.000 0.4787964E+00 ( 13.029eV) occ=1.000 0.4655127E+00 ( 12.667eV) occ=1.000 0.4602502E+00 ( 12.524eV) occ=1.000 0.4600344E+00 ( 12.518eV) occ=1.000 0.4530955E+00 ( 12.329eV) occ=1.000 0.4358260E+00 ( 11.860eV) occ=1.000 0.4356896E+00 ( 11.856eV) occ=1.000 0.4318144E+00 ( 11.750eV) occ=1.000 0.4256531E+00 ( 11.583eV) occ=1.000 0.4041332E+00 ( 10.997eV) occ=1.000 0.4041194E+00 ( 10.997eV) occ=1.000 0.3138588E+00 ( 8.541eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.314> orbital energies: 0.7499825E+00 ( 20.408eV) occ=0.000 0.7499813E+00 ( 20.408eV) occ=0.000 0.5473143E+00 ( 14.893eV) occ=0.003 0.5471367E+00 ( 14.888eV) occ=0.003 0.5342890E+00 ( 14.539eV) occ=0.999 0.5239584E+00 ( 14.258eV) occ=1.000 0.5239582E+00 ( 14.258eV) occ=1.000 0.5210813E+00 ( 14.179eV) occ=1.000 0.5210081E+00 ( 14.177eV) occ=1.000 0.5208867E+00 ( 14.174eV) occ=1.000 0.5115091E+00 ( 13.919eV) occ=1.000 0.4992585E+00 ( 13.586eV) occ=1.000 0.4881891E+00 ( 13.284eV) occ=1.000 0.4881863E+00 ( 13.284eV) occ=1.000 0.4804787E+00 ( 13.075eV) occ=1.000 0.4804770E+00 ( 13.075eV) occ=1.000 0.4562324E+00 ( 12.415eV) occ=1.000 0.4258766E+00 ( 11.589eV) occ=1.000 0.4258761E+00 ( 11.589eV) occ=1.000 0.4235758E+00 ( 11.526eV) occ=1.000 0.4104261E+00 ( 11.168eV) occ=1.000 0.4103258E+00 ( 11.166eV) occ=1.000 0.3730880E+00 ( 10.152eV) occ=1.000 0.2658745E+00 ( 7.235eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.314 0.000 -0.314> orbital energies: 0.7290050E+00 ( 19.837eV) occ=0.000 0.6022843E+00 ( 16.389eV) occ=0.000 0.6020881E+00 ( 16.384eV) occ=0.000 0.5359960E+00 ( 14.585eV) occ=0.996 0.5304712E+00 ( 14.435eV) occ=1.000 0.5240602E+00 ( 14.261eV) occ=1.000 0.5238806E+00 ( 14.256eV) occ=1.000 0.5155313E+00 ( 14.028eV) occ=1.000 0.5154479E+00 ( 14.026eV) occ=1.000 0.5103295E+00 ( 13.887eV) occ=1.000 0.4998347E+00 ( 13.601eV) occ=1.000 0.4935726E+00 ( 13.431eV) occ=1.000 0.4787963E+00 ( 13.029eV) occ=1.000 0.4655128E+00 ( 12.667eV) occ=1.000 0.4602502E+00 ( 12.524eV) occ=1.000 0.4600344E+00 ( 12.518eV) occ=1.000 0.4530954E+00 ( 12.329eV) occ=1.000 0.4358260E+00 ( 11.860eV) occ=1.000 0.4356896E+00 ( 11.856eV) occ=1.000 0.4318141E+00 ( 11.750eV) occ=1.000 0.4256530E+00 ( 11.583eV) occ=1.000 0.4041333E+00 ( 10.997eV) occ=1.000 0.4041196E+00 ( 10.997eV) occ=1.000 0.3138586E+00 ( 8.541eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.314 -0.314 0.314> orbital energies: 0.6164560E+00 ( 16.775eV) occ=0.000 0.6164380E+00 ( 16.774eV) occ=0.000 0.6164160E+00 ( 16.774eV) occ=0.000 0.5419160E+00 ( 14.746eV) occ=0.422 0.5418242E+00 ( 14.744eV) occ=0.424 0.5417241E+00 ( 14.741eV) occ=0.426 0.5278591E+00 ( 14.364eV) occ=1.000 0.5278589E+00 ( 14.364eV) occ=1.000 0.4880096E+00 ( 13.280eV) occ=1.000 0.4879198E+00 ( 13.277eV) occ=1.000 0.4878295E+00 ( 13.275eV) occ=1.000 0.4780092E+00 ( 13.007eV) occ=1.000 0.4779922E+00 ( 13.007eV) occ=1.000 0.4746895E+00 ( 12.917eV) occ=1.000 0.4745779E+00 ( 12.914eV) occ=1.000 0.4744725E+00 ( 12.911eV) occ=1.000 0.4688681E+00 ( 12.759eV) occ=1.000 0.4532007E+00 ( 12.332eV) occ=1.000 0.4531385E+00 ( 12.331eV) occ=1.000 0.4530709E+00 ( 12.329eV) occ=1.000 0.3994145E+00 ( 10.869eV) occ=1.000 0.3993775E+00 ( 10.868eV) occ=1.000 0.3993380E+00 ( 10.867eV) occ=1.000 0.3466146E+00 ( 9.432eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.314 -0.314> orbital energies: 0.7290061E+00 ( 19.837eV) occ=0.000 0.6021911E+00 ( 16.387eV) occ=0.000 0.6021807E+00 ( 16.386eV) occ=0.000 0.5359964E+00 ( 14.585eV) occ=0.996 0.5304714E+00 ( 14.435eV) occ=1.000 0.5239735E+00 ( 14.258eV) occ=1.000 0.5239665E+00 ( 14.258eV) occ=1.000 0.5154959E+00 ( 14.027eV) occ=1.000 0.5154875E+00 ( 14.027eV) occ=1.000 0.5103240E+00 ( 13.887eV) occ=1.000 0.4998360E+00 ( 13.601eV) occ=1.000 0.4935728E+00 ( 13.431eV) occ=1.000 0.4787966E+00 ( 13.029eV) occ=1.000 0.4655109E+00 ( 12.667eV) occ=1.000 0.4601482E+00 ( 12.521eV) occ=1.000 0.4601366E+00 ( 12.521eV) occ=1.000 0.4530967E+00 ( 12.329eV) occ=1.000 0.4357595E+00 ( 11.858eV) occ=1.000 0.4357554E+00 ( 11.858eV) occ=1.000 0.4318140E+00 ( 11.750eV) occ=1.000 0.4256541E+00 ( 11.583eV) occ=1.000 0.4041280E+00 ( 10.997eV) occ=1.000 0.4041241E+00 ( 10.997eV) occ=1.000 0.3138588E+00 ( 8.541eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.314 0.314 -0.314> orbital energies: 0.6164565E+00 ( 16.775eV) occ=0.000 0.6164383E+00 ( 16.774eV) occ=0.000 0.6164161E+00 ( 16.774eV) occ=0.000 0.5419163E+00 ( 14.746eV) occ=0.422 0.5418244E+00 ( 14.744eV) occ=0.424 0.5417243E+00 ( 14.741eV) occ=0.426 0.5278595E+00 ( 14.364eV) occ=1.000 0.5278591E+00 ( 14.364eV) occ=1.000 0.4880104E+00 ( 13.280eV) occ=1.000 0.4879206E+00 ( 13.277eV) occ=1.000 0.4878301E+00 ( 13.275eV) occ=1.000 0.4780100E+00 ( 13.007eV) occ=1.000 0.4779911E+00 ( 13.007eV) occ=1.000 0.4746897E+00 ( 12.917eV) occ=1.000 0.4745781E+00 ( 12.914eV) occ=1.000 0.4744728E+00 ( 12.911eV) occ=1.000 0.4688675E+00 ( 12.759eV) occ=1.000 0.4532004E+00 ( 12.332eV) occ=1.000 0.4531382E+00 ( 12.331eV) occ=1.000 0.4530707E+00 ( 12.329eV) occ=1.000 0.3994143E+00 ( 10.869eV) occ=1.000 0.3993774E+00 ( 10.868eV) occ=1.000 0.3993378E+00 ( 10.867eV) occ=1.000 0.3466137E+00 ( 9.432eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.314 0.314 0.000> orbital energies: 0.7290335E+00 ( 19.838eV) occ=0.000 0.6022546E+00 ( 16.388eV) occ=0.000 0.6021519E+00 ( 16.386eV) occ=0.000 0.5359948E+00 ( 14.585eV) occ=0.996 0.5304727E+00 ( 14.435eV) occ=1.000 0.5240154E+00 ( 14.259eV) occ=1.000 0.5239218E+00 ( 14.257eV) occ=1.000 0.5155159E+00 ( 14.028eV) occ=1.000 0.5154705E+00 ( 14.027eV) occ=1.000 0.5103306E+00 ( 13.887eV) occ=1.000 0.4998458E+00 ( 13.602eV) occ=1.000 0.4935790E+00 ( 13.431eV) occ=1.000 0.4787869E+00 ( 13.029eV) occ=1.000 0.4654970E+00 ( 12.667eV) occ=1.000 0.4602011E+00 ( 12.523eV) occ=1.000 0.4600877E+00 ( 12.520eV) occ=1.000 0.4530935E+00 ( 12.329eV) occ=1.000 0.4357870E+00 ( 11.858eV) occ=1.000 0.4357159E+00 ( 11.857eV) occ=1.000 0.4318182E+00 ( 11.750eV) occ=1.000 0.4256547E+00 ( 11.583eV) occ=1.000 0.4041368E+00 ( 10.997eV) occ=1.000 0.4041315E+00 ( 10.997eV) occ=1.000 0.3138643E+00 ( 8.541eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.314 0.000> orbital energies: 0.7499978E+00 ( 20.409eV) occ=0.000 0.7499434E+00 ( 20.407eV) occ=0.000 0.5473836E+00 ( 14.895eV) occ=0.003 0.5470461E+00 ( 14.886eV) occ=0.003 0.5342832E+00 ( 14.539eV) occ=0.999 0.5239578E+00 ( 14.258eV) occ=1.000 0.5239538E+00 ( 14.258eV) occ=1.000 0.5211019E+00 ( 14.180eV) occ=1.000 0.5210339E+00 ( 14.178eV) occ=1.000 0.5208347E+00 ( 14.173eV) occ=1.000 0.5115411E+00 ( 13.920eV) occ=1.000 0.4992747E+00 ( 13.586eV) occ=1.000 0.4881843E+00 ( 13.284eV) occ=1.000 0.4881747E+00 ( 13.284eV) occ=1.000 0.4804834E+00 ( 13.075eV) occ=1.000 0.4804683E+00 ( 13.074eV) occ=1.000 0.4562421E+00 ( 12.415eV) occ=1.000 0.4258794E+00 ( 11.589eV) occ=1.000 0.4258720E+00 ( 11.589eV) occ=1.000 0.4235755E+00 ( 11.526eV) occ=1.000 0.4104721E+00 ( 11.170eV) occ=1.000 0.4102843E+00 ( 11.164eV) occ=1.000 0.3730999E+00 ( 10.153eV) occ=1.000 0.2658817E+00 ( 7.235eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.314 -0.314 0.000> orbital energies: 0.7290373E+00 ( 19.838eV) occ=0.000 0.6022534E+00 ( 16.388eV) occ=0.000 0.6021507E+00 ( 16.385eV) occ=0.000 0.5359945E+00 ( 14.585eV) occ=0.996 0.5304730E+00 ( 14.435eV) occ=1.000 0.5240154E+00 ( 14.259eV) occ=1.000 0.5239219E+00 ( 14.257eV) occ=1.000 0.5155164E+00 ( 14.028eV) occ=1.000 0.5154710E+00 ( 14.027eV) occ=1.000 0.5103296E+00 ( 13.887eV) occ=1.000 0.4998449E+00 ( 13.602eV) occ=1.000 0.4935786E+00 ( 13.431eV) occ=1.000 0.4787886E+00 ( 13.029eV) occ=1.000 0.4654962E+00 ( 12.667eV) occ=1.000 0.4602000E+00 ( 12.523eV) occ=1.000 0.4600867E+00 ( 12.520eV) occ=1.000 0.4530934E+00 ( 12.329eV) occ=1.000 0.4357875E+00 ( 11.858eV) occ=1.000 0.4357163E+00 ( 11.857eV) occ=1.000 0.4318187E+00 ( 11.750eV) occ=1.000 0.4256560E+00 ( 11.583eV) occ=1.000 0.4041360E+00 ( 10.997eV) occ=1.000 0.4041309E+00 ( 10.997eV) occ=1.000 0.3138654E+00 ( 8.541eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.314 0.000 0.000> orbital energies: 0.7499976E+00 ( 20.409eV) occ=0.000 0.7499435E+00 ( 20.407eV) occ=0.000 0.5472211E+00 ( 14.891eV) occ=0.003 0.5472099E+00 ( 14.890eV) occ=0.003 0.5342818E+00 ( 14.539eV) occ=0.999 0.5239572E+00 ( 14.258eV) occ=1.000 0.5239530E+00 ( 14.258eV) occ=1.000 0.5210695E+00 ( 14.179eV) occ=1.000 0.5209725E+00 ( 14.176eV) occ=1.000 0.5209326E+00 ( 14.175eV) occ=1.000 0.5115385E+00 ( 13.920eV) occ=1.000 0.4992746E+00 ( 13.586eV) occ=1.000 0.4881848E+00 ( 13.284eV) occ=1.000 0.4881779E+00 ( 13.284eV) occ=1.000 0.4804804E+00 ( 13.075eV) occ=1.000 0.4804671E+00 ( 13.074eV) occ=1.000 0.4562418E+00 ( 12.415eV) occ=1.000 0.4258795E+00 ( 11.589eV) occ=1.000 0.4258715E+00 ( 11.589eV) occ=1.000 0.4235765E+00 ( 11.526eV) occ=1.000 0.4103814E+00 ( 11.167eV) occ=1.000 0.4103752E+00 ( 11.167eV) occ=1.000 0.3731001E+00 ( 10.153eV) occ=1.000 0.2658818E+00 ( 7.235eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6356363E+00 ( 17.297eV) occ=0.000 0.6356358E+00 ( 17.297eV) occ=0.000 0.6355742E+00 ( 17.295eV) occ=0.000 0.5473538E+00 ( 14.894eV) occ=0.003 0.5472845E+00 ( 14.892eV) occ=0.003 0.5471916E+00 ( 14.890eV) occ=0.003 0.5471798E+00 ( 14.890eV) occ=0.003 0.5471069E+00 ( 14.888eV) occ=0.003 0.5470162E+00 ( 14.885eV) occ=0.003 0.5411926E+00 ( 14.727eV) occ=0.602 0.5410981E+00 ( 14.724eV) occ=0.604 0.5409974E+00 ( 14.721eV) occ=0.606 0.5146070E+00 ( 14.003eV) occ=1.000 0.5145864E+00 ( 14.003eV) occ=1.000 0.4737955E+00 ( 12.893eV) occ=1.000 0.4737947E+00 ( 12.893eV) occ=1.000 0.4737807E+00 ( 12.892eV) occ=1.000 0.4083137E+00 ( 11.111eV) occ=1.000 0.4083101E+00 ( 11.111eV) occ=1.000 0.4083095E+00 ( 11.111eV) occ=1.000 0.3877740E+00 ( 10.552eV) occ=1.000 0.3877126E+00 ( 10.550eV) occ=1.000 0.3876453E+00 ( 10.548eV) occ=1.000 0.2117616E+00 ( 5.762eV) occ=1.000 Total BAND energy : -0.1713624537E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/nickel333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.640555E+01 main loop : 0.447044E+02 epilogue : 0.202185E+01 total : 0.531318E+02 cputime/step: 0.248358E+01 ( 18 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.184616E+02 0.102564E+01 dot products : 0.512792E+01 0.284885E+00 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.692123E+00 0.384513E-01 local pseudopotentials : 0.735044E-03 0.408358E-04 non-local pseudopotentials : 0.114433E+02 0.635738E+00 hartree potentials : 0.763535E-02 0.424186E-03 ion-ion interaction : 0.141692E-02 0.787179E-04 structure factors : 0.726516E+00 0.403620E-01 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.304926E+01 0.169403E+00 queue fft : 0.469840E+01 0.261022E+00 queue fft (serial) : 0.210822E+01 0.117123E+00 queue fft (message passing): 0.233146E+01 0.129525E+00 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 Sun Sep 12 18:55:12 2010 <<< Line search: step= 1.00 grad=-1.9D-03 hess=-7.0D-04 energy= -171.362454 mode=negative new step= 2.00 predicted energy= -171.366433 -------- 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000687 1.75378763 1.75388956 3 Ni 28.0000 1.75377911 0.00001273 1.75388370 4 Ni 28.0000 1.75378973 1.75379239 0.00000211 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.508 0.000 0.000 > a2=< 0.000 3.508 0.000 > a3=< 0.000 0.000 3.508 > a= 3.508 b= 3.508 c= 3.508 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 43.2 reciprocal lattice vectors in a.u. b1=< 0.948 0.000 0.000 > b2=< 0.000 0.948 0.000 > b3=< 0.000 0.000 0.948 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 18:55:12 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2983 - - filtered - 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/Ni-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.240543E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.118369E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.240570E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.118237E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.300157E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.118196E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.240470E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.118274E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.240571E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.118232E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.300881E-05 ( 0.240000E+02) - error(after)= 0.248690E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.118351E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.300637E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.628 0.000 0.000 > a2=< 0.000 6.628 0.000 > a3=< 0.000 0.000 6.629 > reciprocal: b1=< 0.948 0.000 0.000 > b2=< 0.000 0.948 0.000 > b3=< 0.000 0.000 0.948 > lattice: a= 6.628 b= 6.628 c= 6.629 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 291.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.316 0.316 0.316> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.316 0.316> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.316 0.316 0.316> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.316 0.000 0.316> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.316> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.316 0.000 -0.316> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.316 -0.316 0.316> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.316 -0.316> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.316 0.316 -0.316> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.316 0.316 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.316 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.316 -0.316 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.316 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13949 waves 13949 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4893 waves 4893 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4943 waves 4943 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4893 waves 4893 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4943 waves 4943 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4921 waves 4921 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4943 waves 4943 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4893 waves 4893 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4943 waves 4943 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4893 waves 4893 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4943 waves 4943 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4921 waves 4921 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4943 waves 4943 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4921 waves 4921 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4945 waves 4945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 18:55:19 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713562236E+03 -0.91225E-02 0.26979E-03 0.26134E-02 2 -0.1713592871E+03 -0.30634E-02 0.14830E-03 0.14995E-02 3 -0.1713605972E+03 -0.13101E-02 0.85921E-04 0.90076E-03 4 -0.1713614689E+03 -0.87179E-03 0.28085E-03 0.50811E-03 5 -0.1713625454E+03 -0.10764E-02 0.19417E-04 0.95332E-04 6 -0.1713628345E+03 -0.28915E-03 0.26579E-05 0.30869E-04 7 -0.1713629154E+03 -0.80824E-04 0.89867E-06 0.21733E-04 8 -0.1713630274E+03 -0.11200E-03 0.13602E-05 0.10047E-04 9 -0.1713630194E+03 0.80005E-05 0.12160E-05 0.83512E-05 10 -0.1713630289E+03 -0.95753E-05 0.38026E-06 0.65141E-05 11 -0.1713630410E+03 -0.12069E-04 0.42366E-06 0.39121E-05 12 -0.1713630412E+03 -0.15342E-06 0.24213E-06 0.29947E-05 13 -0.1713630436E+03 -0.24571E-05 0.19878E-06 0.19092E-05 14 -0.1713630442E+03 -0.60506E-06 0.11816E-06 0.14069E-05 15 -0.1713630453E+03 -0.10504E-05 0.93805E-07 0.91724E-06 16 -0.1713630456E+03 -0.32361E-06 0.57536E-07 0.66724E-06 17 -0.1713630461E+03 -0.46126E-06 0.44550E-07 0.44216E-06 18 -0.1713630462E+03 -0.17961E-06 0.28019E-07 0.31878E-06 19 -0.1713630464E+03 -0.20007E-06 0.21334E-07 0.21423E-06 20 -0.1713630465E+03 -0.10831E-06 0.13837E-07 0.15285E-06 21 -0.1713630466E+03 -0.79089E-07 0.10344E-07 0.10424E-06 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 18:56:16 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713637511E+03 ( -0.42841E+02/ion) total orbital energy: 0.1901324187E+02 ( 0.79222E+00/electron) hartree energy : 0.2428550193E+02 ( 0.10119E+01/electron) exc-corr energy : -0.6517483240E+02 ( -0.27156E+01/electron) ion-ion energy : -0.1383385536E+03 ( -0.34585E+02/ion) smearing energy : -0.7044785764E-03 ( -0.29353E-04/electron) K.S. kinetic energy : 0.1538204780E+03 ( 0.64092E+01/electron) K.S. V_l energy : 0.3015235506E+01 ( 0.12563E+00/electron) K.S. V_nl energy : -0.1594617313E+03 ( -0.66442E+01/electron) K.S. V_Hart energy : 0.4857100385E+02 ( 0.20238E+01/electron) K.S. V_xc energy : -0.3742387162E+02 ( -0.15593E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9446035108E+00 Fermi energy = 0.5532520E+00 ( 15.055eV) Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.316 0.316 0.316> orbital energies: 0.6290705E+00 ( 17.118eV) occ=0.000 0.6290591E+00 ( 17.118eV) occ=0.000 0.6290376E+00 ( 17.117eV) occ=0.000 0.5536918E+00 ( 15.067eV) occ=0.421 0.5536210E+00 ( 15.065eV) occ=0.423 0.5535058E+00 ( 15.062eV) occ=0.425 0.5392885E+00 ( 14.675eV) occ=1.000 0.5392879E+00 ( 14.675eV) occ=1.000 0.4984129E+00 ( 13.563eV) occ=1.000 0.4983394E+00 ( 13.561eV) occ=1.000 0.4982405E+00 ( 13.558eV) occ=1.000 0.4881976E+00 ( 13.285eV) occ=1.000 0.4881808E+00 ( 13.284eV) occ=1.000 0.4847915E+00 ( 13.192eV) occ=1.000 0.4846674E+00 ( 13.189eV) occ=1.000 0.4845826E+00 ( 13.186eV) occ=1.000 0.4788084E+00 ( 13.029eV) occ=1.000 0.4626579E+00 ( 12.590eV) occ=1.000 0.4626197E+00 ( 12.589eV) occ=1.000 0.4625166E+00 ( 12.586eV) occ=1.000 0.4081645E+00 ( 11.107eV) occ=1.000 0.4081350E+00 ( 11.106eV) occ=1.000 0.4080936E+00 ( 11.105eV) occ=1.000 0.3552231E+00 ( 9.666eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.316 0.316> orbital energies: 0.7433251E+00 ( 20.227eV) occ=0.000 0.6151542E+00 ( 16.739eV) occ=0.000 0.6149568E+00 ( 16.734eV) occ=0.000 0.5476266E+00 ( 14.902eV) occ=0.997 0.5419722E+00 ( 14.748eV) occ=1.000 0.5353861E+00 ( 14.569eV) occ=1.000 0.5352071E+00 ( 14.564eV) occ=1.000 0.5265937E+00 ( 14.329eV) occ=1.000 0.5265044E+00 ( 14.327eV) occ=1.000 0.5212677E+00 ( 14.185eV) occ=1.000 0.5105286E+00 ( 13.892eV) occ=1.000 0.5041509E+00 ( 13.719eV) occ=1.000 0.4889733E+00 ( 13.306eV) occ=1.000 0.4754077E+00 ( 12.937eV) occ=1.000 0.4700250E+00 ( 12.790eV) occ=1.000 0.4698048E+00 ( 12.784eV) occ=1.000 0.4626875E+00 ( 12.590eV) occ=1.000 0.4450297E+00 ( 12.110eV) occ=1.000 0.4448936E+00 ( 12.106eV) occ=1.000 0.4408000E+00 ( 11.995eV) occ=1.000 0.4347079E+00 ( 11.829eV) occ=1.000 0.4130469E+00 ( 11.240eV) occ=1.000 0.4130406E+00 ( 11.239eV) occ=1.000 0.3223862E+00 ( 8.773eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.316 0.316 0.316> orbital energies: 0.6290701E+00 ( 17.118eV) occ=0.000 0.6290578E+00 ( 17.118eV) occ=0.000 0.6290383E+00 ( 17.117eV) occ=0.000 0.5536914E+00 ( 15.067eV) occ=0.422 0.5536206E+00 ( 15.065eV) occ=0.423 0.5535054E+00 ( 15.062eV) occ=0.425 0.5392884E+00 ( 14.675eV) occ=1.000 0.5392874E+00 ( 14.675eV) occ=1.000 0.4984118E+00 ( 13.563eV) occ=1.000 0.4983387E+00 ( 13.561eV) occ=1.000 0.4982394E+00 ( 13.558eV) occ=1.000 0.4881952E+00 ( 13.285eV) occ=1.000 0.4881834E+00 ( 13.284eV) occ=1.000 0.4847914E+00 ( 13.192eV) occ=1.000 0.4846668E+00 ( 13.189eV) occ=1.000 0.4845827E+00 ( 13.186eV) occ=1.000 0.4788093E+00 ( 13.029eV) occ=1.000 0.4626583E+00 ( 12.590eV) occ=1.000 0.4626198E+00 ( 12.589eV) occ=1.000 0.4625170E+00 ( 12.586eV) occ=1.000 0.4081648E+00 ( 11.107eV) occ=1.000 0.4081349E+00 ( 11.106eV) occ=1.000 0.4080939E+00 ( 11.105eV) occ=1.000 0.3552243E+00 ( 9.666eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.316 0.000 0.316> orbital energies: 0.7433285E+00 ( 20.227eV) occ=0.000 0.6150827E+00 ( 16.737eV) occ=0.000 0.6150273E+00 ( 16.736eV) occ=0.000 0.5476268E+00 ( 14.902eV) occ=0.997 0.5419725E+00 ( 14.748eV) occ=1.000 0.5353183E+00 ( 14.567eV) occ=1.000 0.5352745E+00 ( 14.566eV) occ=1.000 0.5265756E+00 ( 14.329eV) occ=1.000 0.5265269E+00 ( 14.328eV) occ=1.000 0.5212622E+00 ( 14.184eV) occ=1.000 0.5105296E+00 ( 13.892eV) occ=1.000 0.5041512E+00 ( 13.719eV) occ=1.000 0.4889737E+00 ( 13.306eV) occ=1.000 0.4754054E+00 ( 12.937eV) occ=1.000 0.4699490E+00 ( 12.788eV) occ=1.000 0.4698800E+00 ( 12.786eV) occ=1.000 0.4626888E+00 ( 12.591eV) occ=1.000 0.4449788E+00 ( 12.109eV) occ=1.000 0.4449440E+00 ( 12.108eV) occ=1.000 0.4408004E+00 ( 11.995eV) occ=1.000 0.4347091E+00 ( 11.829eV) occ=1.000 0.4130557E+00 ( 11.240eV) occ=1.000 0.4130309E+00 ( 11.239eV) occ=1.000 0.3223870E+00 ( 8.773eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.316> orbital energies: 0.7641031E+00 ( 20.792eV) occ=0.000 0.7641018E+00 ( 20.792eV) occ=0.000 0.5592279E+00 ( 15.217eV) occ=0.003 0.5590838E+00 ( 15.214eV) occ=0.003 0.5458745E+00 ( 14.854eV) occ=0.999 0.5352889E+00 ( 14.566eV) occ=1.000 0.5352882E+00 ( 14.566eV) occ=1.000 0.5323269E+00 ( 14.485eV) occ=1.000 0.5322306E+00 ( 14.483eV) occ=1.000 0.5321303E+00 ( 14.480eV) occ=1.000 0.5225131E+00 ( 14.218eV) occ=1.000 0.5099463E+00 ( 13.876eV) occ=1.000 0.4986509E+00 ( 13.569eV) occ=1.000 0.4986482E+00 ( 13.569eV) occ=1.000 0.4907144E+00 ( 13.353eV) occ=1.000 0.4907130E+00 ( 13.353eV) occ=1.000 0.4659056E+00 ( 12.678eV) occ=1.000 0.4348655E+00 ( 11.833eV) occ=1.000 0.4348651E+00 ( 11.833eV) occ=1.000 0.4324803E+00 ( 11.768eV) occ=1.000 0.4189094E+00 ( 11.399eV) occ=1.000 0.4188146E+00 ( 11.397eV) occ=1.000 0.3815760E+00 ( 10.383eV) occ=1.000 0.2739017E+00 ( 7.453eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.316 0.000 -0.316> orbital energies: 0.7433268E+00 ( 20.227eV) occ=0.000 0.6150834E+00 ( 16.737eV) occ=0.000 0.6150280E+00 ( 16.736eV) occ=0.000 0.5476268E+00 ( 14.902eV) occ=0.997 0.5419725E+00 ( 14.748eV) occ=1.000 0.5353182E+00 ( 14.567eV) occ=1.000 0.5352743E+00 ( 14.566eV) occ=1.000 0.5265753E+00 ( 14.329eV) occ=1.000 0.5265267E+00 ( 14.328eV) occ=1.000 0.5212627E+00 ( 14.184eV) occ=1.000 0.5105300E+00 ( 13.892eV) occ=1.000 0.5041515E+00 ( 13.719eV) occ=1.000 0.4889732E+00 ( 13.306eV) occ=1.000 0.4754056E+00 ( 12.937eV) occ=1.000 0.4699494E+00 ( 12.788eV) occ=1.000 0.4698803E+00 ( 12.786eV) occ=1.000 0.4626887E+00 ( 12.590eV) occ=1.000 0.4449787E+00 ( 12.109eV) occ=1.000 0.4449439E+00 ( 12.108eV) occ=1.000 0.4408001E+00 ( 11.995eV) occ=1.000 0.4347087E+00 ( 11.829eV) occ=1.000 0.4130561E+00 ( 11.240eV) occ=1.000 0.4130312E+00 ( 11.239eV) occ=1.000 0.3223866E+00 ( 8.773eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.316 -0.316 0.316> orbital energies: 0.6290696E+00 ( 17.118eV) occ=0.000 0.6290582E+00 ( 17.118eV) occ=0.000 0.6290376E+00 ( 17.117eV) occ=0.000 0.5536911E+00 ( 15.067eV) occ=0.422 0.5536203E+00 ( 15.065eV) occ=0.423 0.5535051E+00 ( 15.062eV) occ=0.426 0.5392880E+00 ( 14.675eV) occ=1.000 0.5392873E+00 ( 14.675eV) occ=1.000 0.4984112E+00 ( 13.563eV) occ=1.000 0.4983377E+00 ( 13.561eV) occ=1.000 0.4982387E+00 ( 13.558eV) occ=1.000 0.4881961E+00 ( 13.285eV) occ=1.000 0.4881827E+00 ( 13.284eV) occ=1.000 0.4847911E+00 ( 13.192eV) occ=1.000 0.4846671E+00 ( 13.189eV) occ=1.000 0.4845823E+00 ( 13.186eV) occ=1.000 0.4788101E+00 ( 13.029eV) occ=1.000 0.4626585E+00 ( 12.590eV) occ=1.000 0.4626203E+00 ( 12.589eV) occ=1.000 0.4625173E+00 ( 12.586eV) occ=1.000 0.4081648E+00 ( 11.107eV) occ=1.000 0.4081353E+00 ( 11.106eV) occ=1.000 0.4080939E+00 ( 11.105eV) occ=1.000 0.3552253E+00 ( 9.666eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.316 -0.316> orbital energies: 0.7433288E+00 ( 20.227eV) occ=0.000 0.6151529E+00 ( 16.739eV) occ=0.000 0.6149555E+00 ( 16.734eV) occ=0.000 0.5476264E+00 ( 14.902eV) occ=0.997 0.5419722E+00 ( 14.748eV) occ=1.000 0.5353863E+00 ( 14.569eV) occ=1.000 0.5352073E+00 ( 14.564eV) occ=1.000 0.5265942E+00 ( 14.329eV) occ=1.000 0.5265048E+00 ( 14.327eV) occ=1.000 0.5212668E+00 ( 14.185eV) occ=1.000 0.5105278E+00 ( 13.892eV) occ=1.000 0.5041503E+00 ( 13.719eV) occ=1.000 0.4889747E+00 ( 13.306eV) occ=1.000 0.4754071E+00 ( 12.937eV) occ=1.000 0.4700242E+00 ( 12.790eV) occ=1.000 0.4698039E+00 ( 12.784eV) occ=1.000 0.4626876E+00 ( 12.590eV) occ=1.000 0.4450300E+00 ( 12.110eV) occ=1.000 0.4448940E+00 ( 12.106eV) occ=1.000 0.4408005E+00 ( 11.995eV) occ=1.000 0.4347090E+00 ( 11.829eV) occ=1.000 0.4130462E+00 ( 11.240eV) occ=1.000 0.4130399E+00 ( 11.239eV) occ=1.000 0.3223871E+00 ( 8.773eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.316 0.316 -0.316> orbital energies: 0.6290698E+00 ( 17.118eV) occ=0.000 0.6290600E+00 ( 17.118eV) occ=0.000 0.6290371E+00 ( 17.117eV) occ=0.000 0.5536917E+00 ( 15.067eV) occ=0.421 0.5536211E+00 ( 15.065eV) occ=0.423 0.5535057E+00 ( 15.062eV) occ=0.425 0.5392881E+00 ( 14.675eV) occ=1.000 0.5392880E+00 ( 14.675eV) occ=1.000 0.4984128E+00 ( 13.563eV) occ=1.000 0.4983387E+00 ( 13.561eV) occ=1.000 0.4982403E+00 ( 13.558eV) occ=1.000 0.4881981E+00 ( 13.285eV) occ=1.000 0.4881805E+00 ( 13.284eV) occ=1.000 0.4847912E+00 ( 13.192eV) occ=1.000 0.4846680E+00 ( 13.189eV) occ=1.000 0.4845821E+00 ( 13.186eV) occ=1.000 0.4788086E+00 ( 13.029eV) occ=1.000 0.4626578E+00 ( 12.590eV) occ=1.000 0.4626200E+00 ( 12.589eV) occ=1.000 0.4625167E+00 ( 12.586eV) occ=1.000 0.4081644E+00 ( 11.107eV) occ=1.000 0.4081354E+00 ( 11.106eV) occ=1.000 0.4080936E+00 ( 11.105eV) occ=1.000 0.3552235E+00 ( 9.666eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.316 0.316 0.000> orbital energies: 0.7433479E+00 ( 20.228eV) occ=0.000 0.6151098E+00 ( 16.738eV) occ=0.000 0.6150304E+00 ( 16.736eV) occ=0.000 0.5476255E+00 ( 14.902eV) occ=0.997 0.5419741E+00 ( 14.748eV) occ=1.000 0.5353296E+00 ( 14.567eV) occ=1.000 0.5352607E+00 ( 14.565eV) occ=1.000 0.5265766E+00 ( 14.329eV) occ=1.000 0.5265280E+00 ( 14.328eV) occ=1.000 0.5212670E+00 ( 14.185eV) occ=1.000 0.5105378E+00 ( 13.893eV) occ=1.000 0.5041573E+00 ( 13.719eV) occ=1.000 0.4889650E+00 ( 13.306eV) occ=1.000 0.4753942E+00 ( 12.936eV) occ=1.000 0.4699629E+00 ( 12.788eV) occ=1.000 0.4698701E+00 ( 12.786eV) occ=1.000 0.4626862E+00 ( 12.590eV) occ=1.000 0.4449831E+00 ( 12.109eV) occ=1.000 0.4449299E+00 ( 12.107eV) occ=1.000 0.4408038E+00 ( 11.995eV) occ=1.000 0.4347088E+00 ( 11.829eV) occ=1.000 0.4130565E+00 ( 11.240eV) occ=1.000 0.4130443E+00 ( 11.240eV) occ=1.000 0.3223909E+00 ( 8.773eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.316 0.000> orbital energies: 0.7641164E+00 ( 20.793eV) occ=0.000 0.7640710E+00 ( 20.792eV) occ=0.000 0.5592016E+00 ( 15.217eV) occ=0.003 0.5590944E+00 ( 15.214eV) occ=0.003 0.5458695E+00 ( 14.854eV) occ=0.999 0.5352872E+00 ( 14.566eV) occ=1.000 0.5352843E+00 ( 14.566eV) occ=1.000 0.5323202E+00 ( 14.485eV) occ=1.000 0.5322149E+00 ( 14.482eV) occ=1.000 0.5321503E+00 ( 14.481eV) occ=1.000 0.5225371E+00 ( 14.219eV) occ=1.000 0.5099589E+00 ( 13.877eV) occ=1.000 0.4986468E+00 ( 13.569eV) occ=1.000 0.4986408E+00 ( 13.569eV) occ=1.000 0.4907156E+00 ( 13.353eV) occ=1.000 0.4907052E+00 ( 13.353eV) occ=1.000 0.4659138E+00 ( 12.678eV) occ=1.000 0.4348676E+00 ( 11.833eV) occ=1.000 0.4348613E+00 ( 11.833eV) occ=1.000 0.4324811E+00 ( 11.769eV) occ=1.000 0.4189062E+00 ( 11.399eV) occ=1.000 0.4188223E+00 ( 11.397eV) occ=1.000 0.3815857E+00 ( 10.384eV) occ=1.000 0.2739077E+00 ( 7.453eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.316 -0.316 0.000> orbital energies: 0.7433560E+00 ( 20.228eV) occ=0.000 0.6151067E+00 ( 16.738eV) occ=0.000 0.6150275E+00 ( 16.736eV) occ=0.000 0.5476253E+00 ( 14.902eV) occ=0.997 0.5419740E+00 ( 14.748eV) occ=1.000 0.5353302E+00 ( 14.567eV) occ=1.000 0.5352611E+00 ( 14.565eV) occ=1.000 0.5265776E+00 ( 14.329eV) occ=1.000 0.5265290E+00 ( 14.328eV) occ=1.000 0.5212648E+00 ( 14.184eV) occ=1.000 0.5105360E+00 ( 13.893eV) occ=1.000 0.5041558E+00 ( 13.719eV) occ=1.000 0.4889681E+00 ( 13.306eV) occ=1.000 0.4753930E+00 ( 12.936eV) occ=1.000 0.4699612E+00 ( 12.788eV) occ=1.000 0.4698682E+00 ( 12.786eV) occ=1.000 0.4626865E+00 ( 12.590eV) occ=1.000 0.4449836E+00 ( 12.109eV) occ=1.000 0.4449305E+00 ( 12.107eV) occ=1.000 0.4408050E+00 ( 11.995eV) occ=1.000 0.4347111E+00 ( 11.829eV) occ=1.000 0.4130550E+00 ( 11.240eV) occ=1.000 0.4130428E+00 ( 11.240eV) occ=1.000 0.3223929E+00 ( 8.773eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.316 0.000 0.000> orbital energies: 0.7641155E+00 ( 20.793eV) occ=0.000 0.7640714E+00 ( 20.792eV) occ=0.000 0.5593187E+00 ( 15.220eV) occ=0.003 0.5589761E+00 ( 15.211eV) occ=0.003 0.5458707E+00 ( 14.854eV) occ=0.999 0.5352875E+00 ( 14.566eV) occ=1.000 0.5352846E+00 ( 14.566eV) occ=1.000 0.5323215E+00 ( 14.485eV) occ=1.000 0.5322993E+00 ( 14.485eV) occ=1.000 0.5320608E+00 ( 14.478eV) occ=1.000 0.5225401E+00 ( 14.219eV) occ=1.000 0.5099593E+00 ( 13.877eV) occ=1.000 0.4986458E+00 ( 13.569eV) occ=1.000 0.4986378E+00 ( 13.569eV) occ=1.000 0.4907180E+00 ( 13.353eV) occ=1.000 0.4907062E+00 ( 13.353eV) occ=1.000 0.4659147E+00 ( 12.678eV) occ=1.000 0.4348674E+00 ( 11.833eV) occ=1.000 0.4348616E+00 ( 11.833eV) occ=1.000 0.4324805E+00 ( 11.768eV) occ=1.000 0.4189622E+00 ( 11.401eV) occ=1.000 0.4187665E+00 ( 11.395eV) occ=1.000 0.3815860E+00 ( 10.384eV) occ=1.000 0.2739079E+00 ( 7.453eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6475996E+00 ( 17.622eV) occ=0.000 0.6475982E+00 ( 17.622eV) occ=0.000 0.6475477E+00 ( 17.621eV) occ=0.000 0.5592855E+00 ( 15.219eV) occ=0.003 0.5591948E+00 ( 15.217eV) occ=0.003 0.5591685E+00 ( 15.216eV) occ=0.003 0.5590613E+00 ( 15.213eV) occ=0.003 0.5590507E+00 ( 15.213eV) occ=0.003 0.5589430E+00 ( 15.210eV) occ=0.003 0.5529372E+00 ( 15.046eV) occ=0.608 0.5528584E+00 ( 15.044eV) occ=0.611 0.5527557E+00 ( 15.041eV) occ=0.613 0.5256987E+00 ( 14.305eV) occ=1.000 0.5256821E+00 ( 14.305eV) occ=1.000 0.4839061E+00 ( 13.168eV) occ=1.000 0.4839036E+00 ( 13.168eV) occ=1.000 0.4838921E+00 ( 13.167eV) occ=1.000 0.4168725E+00 ( 11.344eV) occ=1.000 0.4168698E+00 ( 11.344eV) occ=1.000 0.4168694E+00 ( 11.344eV) occ=1.000 0.3958231E+00 ( 10.771eV) occ=1.000 0.3957891E+00 ( 10.770eV) occ=1.000 0.3956761E+00 ( 10.767eV) occ=1.000 0.2191244E+00 ( 5.963eV) occ=1.000 Total BAND energy : -0.1713637511E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00001 -3.31418 -3.31437 ) - fixed 3 Ni ( -3.31416 -0.00002 -3.31436 ) - fixed 4 Ni ( -3.31418 -3.31419 0.00000 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: Ni.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2983 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.47080 0.00006 -0.00001 ) ( 0.00006 -15.47078 0.00003 ) ( -0.00001 0.00003 -15.46983 ) =================================================== |S| = 0.26796E+02 pressure = -.155E+02 au = -.455E+04 Mbar = -.455E+06 GPa = -.449E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.22130 0.00003 -0.00001 ) ( 0.00003 -1.22130 0.00001 ) ( -0.00001 0.00001 -1.22121 ) =================================================== |S| = 0.21153E+01 pressure = -.122E+01 au = -.359E+03 Mbar = -.359E+05 GPa = -.355E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.58779 -0.00002 0.00000 ) ( -0.00002 -8.58777 -0.00001 ) ( 0.00000 -0.00001 -8.58734 ) =================================================== |S| = 0.14874E+02 pressure = -.859E+01 au = -.253E+04 Mbar = -.253E+06 GPa = -.249E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.36651 -0.00006 0.00001 ) ( -0.00006 16.36649 -0.00003 ) ( 0.00001 -0.00003 16.36550 ) =================================================== |S| = 0.28347E+02 pressure = 0.164E+02 au = 0.482E+04 Mbar = 0.482E+06 GPa = 0.475E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.06459 0.00002 0.00000 ) ( 0.00002 -4.06458 0.00001 ) ( 0.00000 0.00001 -4.06435 ) =================================================== |S| = 0.70399E+01 pressure = -.406E+01 au = -.120E+04 Mbar = -.120E+06 GPa = -.118E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.03061 -0.00003 0.00001 ) ( -0.00003 6.03060 -0.00001 ) ( 0.00001 -0.00001 6.03024 ) =================================================== |S| = 0.10445E+02 pressure = 0.603E+01 au = 0.177E+04 Mbar = 0.177E+06 GPa = 0.175E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.96602 -0.00001 0.00000 ) ( -0.00001 1.96602 0.00000 ) ( 0.00000 0.00000 1.96590 ) =================================================== |S| = 0.34052E+01 pressure = 0.197E+01 au = 0.578E+03 Mbar = 0.578E+05 GPa = 0.571E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 6.95691 0.00001 0.00000 ) ( 0.00001 6.95690 0.00000 ) ( 0.00000 0.00000 6.95656 ) =================================================== |S| = 0.12050E+02 pressure = 0.696E+01 au = 0.205E+04 Mbar = 0.205E+06 GPa = 0.202E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00955 0.00000 0.00000 ) ( 0.00000 0.00955 0.00000 ) ( 0.00000 0.00000 0.00957 ) =================================================== |S| = 0.16553E-01 pressure = 0.956E-02 au = 0.281E+01 Mbar = 0.281E+03 GPa = 0.277E+07 atm dE/da = 0.00955 dE/db = 0.00955 dE/dc = 0.00957 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00001 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00022 0.00000 0.00000 ) ( 0.00000 -0.00022 0.00000 ) ( 0.00000 0.00000 -0.00022 ) =================================================== |S| = 0.37676E-03 pressure = -.218E-03 au = -.640E-01 Mbar = -.640E+01 GPa = -.632E+05 atm Writing Crystallographic Information File:./perm/nickel333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.693733E+01 main loop : 0.627787E+02 epilogue : 0.202312E+01 total : 0.717392E+02 cputime/step: 0.285358E+01 ( 22 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.240636E+02 0.109380E+01 dot products : 0.736607E+01 0.334821E+00 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.983967E+00 0.447258E-01 local pseudopotentials : 0.792098E-02 0.360045E-03 non-local pseudopotentials : 0.152168E+02 0.691670E+00 hartree potentials : 0.974035E-02 0.442743E-03 ion-ion interaction : 0.361562E-01 0.164346E-02 structure factors : 0.952785E+00 0.433084E-01 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.402483E+01 0.182947E+00 queue fft : 0.649105E+01 0.295048E+00 queue fft (serial) : 0.292797E+01 0.133090E+00 queue fft (message passing): 0.322156E+01 0.146435E+00 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 Sun Sep 12 18:56:24 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -171.36375110 -3.9D-03 0.00957 0.00361 0.02683 0.07111 325.2 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 18:56:24 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2807 - - filtered - Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: Ni-band.movecs new_filename: Ni-band.movecs converting : 32x 32x 32 --> 30x 30x 30 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 9 spin: 1 nb: 1 converting .... psi: 10 spin: 1 nb: 1 converting .... psi: 11 spin: 1 nb: 1 converting .... psi: 12 spin: 1 nb: 1 converting .... psi: 13 spin: 1 nb: 1 converting .... psi: 14 spin: 1 nb: 1 converting .... psi: 15 spin: 1 nb: 1 converting .... psi: 16 spin: 1 nb: 1 converting .... psi: 17 spin: 1 nb: 1 converting .... psi: 18 spin: 1 nb: 1 converting .... psi: 19 spin: 1 nb: 1 converting .... psi: 20 spin: 1 nb: 1 converting .... psi: 21 spin: 1 nb: 1 converting .... psi: 22 spin: 1 nb: 1 converting .... psi: 23 spin: 1 nb: 1 converting .... psi: 24 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 converting .... psi: 9 spin: 1 nb: 2 converting .... psi: 10 spin: 1 nb: 2 converting .... psi: 11 spin: 1 nb: 2 converting .... psi: 12 spin: 1 nb: 2 converting .... psi: 13 spin: 1 nb: 2 converting .... psi: 14 spin: 1 nb: 2 converting .... psi: 15 spin: 1 nb: 2 converting .... psi: 16 spin: 1 nb: 2 converting .... psi: 17 spin: 1 nb: 2 converting .... psi: 18 spin: 1 nb: 2 converting .... psi: 19 spin: 1 nb: 2 converting .... psi: 20 spin: 1 nb: 2 converting .... psi: 21 spin: 1 nb: 2 converting .... psi: 22 spin: 1 nb: 2 converting .... psi: 23 spin: 1 nb: 2 converting .... psi: 24 spin: 1 nb: 2 converting .... psi: 1 spin: 1 nb: 3 converting .... psi: 2 spin: 1 nb: 3 converting .... psi: 3 spin: 1 nb: 3 converting .... psi: 4 spin: 1 nb: 3 converting .... psi: 5 spin: 1 nb: 3 converting .... psi: 6 spin: 1 nb: 3 converting .... psi: 7 spin: 1 nb: 3 converting .... psi: 8 spin: 1 nb: 3 converting .... psi: 9 spin: 1 nb: 3 converting .... psi: 10 spin: 1 nb: 3 converting .... psi: 11 spin: 1 nb: 3 converting .... psi: 12 spin: 1 nb: 3 converting .... psi: 13 spin: 1 nb: 3 converting .... psi: 14 spin: 1 nb: 3 converting .... psi: 15 spin: 1 nb: 3 converting .... psi: 16 spin: 1 nb: 3 converting .... psi: 17 spin: 1 nb: 3 converting .... psi: 18 spin: 1 nb: 3 converting .... psi: 19 spin: 1 nb: 3 converting .... psi: 20 spin: 1 nb: 3 converting .... psi: 21 spin: 1 nb: 3 converting .... psi: 22 spin: 1 nb: 3 converting .... psi: 23 spin: 1 nb: 3 converting .... psi: 24 spin: 1 nb: 3 converting .... psi: 1 spin: 1 nb: 4 converting .... psi: 2 spin: 1 nb: 4 converting .... psi: 3 spin: 1 nb: 4 converting .... psi: 4 spin: 1 nb: 4 converting .... psi: 5 spin: 1 nb: 4 converting .... psi: 6 spin: 1 nb: 4 converting .... psi: 7 spin: 1 nb: 4 converting .... psi: 8 spin: 1 nb: 4 converting .... psi: 9 spin: 1 nb: 4 converting .... psi: 10 spin: 1 nb: 4 converting .... psi: 11 spin: 1 nb: 4 converting .... psi: 12 spin: 1 nb: 4 converting .... psi: 13 spin: 1 nb: 4 converting .... psi: 14 spin: 1 nb: 4 converting .... psi: 15 spin: 1 nb: 4 converting .... psi: 16 spin: 1 nb: 4 converting .... psi: 17 spin: 1 nb: 4 converting .... psi: 18 spin: 1 nb: 4 converting .... psi: 19 spin: 1 nb: 4 converting .... psi: 20 spin: 1 nb: 4 converting .... psi: 21 spin: 1 nb: 4 converting .... psi: 22 spin: 1 nb: 4 converting .... psi: 23 spin: 1 nb: 4 converting .... psi: 24 spin: 1 nb: 4 converting .... psi: 1 spin: 1 nb: 5 converting .... psi: 2 spin: 1 nb: 5 converting .... psi: 3 spin: 1 nb: 5 converting .... psi: 4 spin: 1 nb: 5 converting .... psi: 5 spin: 1 nb: 5 converting .... psi: 6 spin: 1 nb: 5 converting .... psi: 7 spin: 1 nb: 5 converting .... psi: 8 spin: 1 nb: 5 converting .... psi: 9 spin: 1 nb: 5 converting .... psi: 10 spin: 1 nb: 5 converting .... psi: 11 spin: 1 nb: 5 converting .... psi: 12 spin: 1 nb: 5 converting .... psi: 13 spin: 1 nb: 5 converting .... psi: 14 spin: 1 nb: 5 converting .... psi: 15 spin: 1 nb: 5 converting .... psi: 16 spin: 1 nb: 5 converting .... psi: 17 spin: 1 nb: 5 converting .... psi: 18 spin: 1 nb: 5 converting .... psi: 19 spin: 1 nb: 5 converting .... psi: 20 spin: 1 nb: 5 converting .... psi: 21 spin: 1 nb: 5 converting .... psi: 22 spin: 1 nb: 5 converting .... psi: 23 spin: 1 nb: 5 converting .... psi: 24 spin: 1 nb: 5 converting .... psi: 1 spin: 1 nb: 6 converting .... psi: 2 spin: 1 nb: 6 converting .... psi: 3 spin: 1 nb: 6 converting .... psi: 4 spin: 1 nb: 6 converting .... psi: 5 spin: 1 nb: 6 converting .... psi: 6 spin: 1 nb: 6 converting .... psi: 7 spin: 1 nb: 6 converting .... psi: 8 spin: 1 nb: 6 converting .... psi: 9 spin: 1 nb: 6 converting .... psi: 10 spin: 1 nb: 6 converting .... psi: 11 spin: 1 nb: 6 converting .... psi: 12 spin: 1 nb: 6 converting .... psi: 13 spin: 1 nb: 6 converting .... psi: 14 spin: 1 nb: 6 converting .... psi: 15 spin: 1 nb: 6 converting .... psi: 16 spin: 1 nb: 6 converting .... psi: 17 spin: 1 nb: 6 converting .... psi: 18 spin: 1 nb: 6 converting .... psi: 19 spin: 1 nb: 6 converting .... psi: 20 spin: 1 nb: 6 converting .... psi: 21 spin: 1 nb: 6 converting .... psi: 22 spin: 1 nb: 6 converting .... psi: 23 spin: 1 nb: 6 converting .... psi: 24 spin: 1 nb: 6 converting .... psi: 1 spin: 1 nb: 7 converting .... psi: 2 spin: 1 nb: 7 converting .... psi: 3 spin: 1 nb: 7 converting .... psi: 4 spin: 1 nb: 7 converting .... psi: 5 spin: 1 nb: 7 converting .... psi: 6 spin: 1 nb: 7 converting .... psi: 7 spin: 1 nb: 7 converting .... psi: 8 spin: 1 nb: 7 converting .... psi: 9 spin: 1 nb: 7 converting .... psi: 10 spin: 1 nb: 7 converting .... psi: 11 spin: 1 nb: 7 converting .... psi: 12 spin: 1 nb: 7 converting .... psi: 13 spin: 1 nb: 7 converting .... psi: 14 spin: 1 nb: 7 converting .... psi: 15 spin: 1 nb: 7 converting .... psi: 16 spin: 1 nb: 7 converting .... psi: 17 spin: 1 nb: 7 converting .... psi: 18 spin: 1 nb: 7 converting .... psi: 19 spin: 1 nb: 7 converting .... psi: 20 spin: 1 nb: 7 converting .... psi: 21 spin: 1 nb: 7 converting .... psi: 22 spin: 1 nb: 7 converting .... psi: 23 spin: 1 nb: 7 converting .... psi: 24 spin: 1 nb: 7 converting .... psi: 1 spin: 1 nb: 8 converting .... psi: 2 spin: 1 nb: 8 converting .... psi: 3 spin: 1 nb: 8 converting .... psi: 4 spin: 1 nb: 8 converting .... psi: 5 spin: 1 nb: 8 converting .... psi: 6 spin: 1 nb: 8 converting .... psi: 7 spin: 1 nb: 8 converting .... psi: 8 spin: 1 nb: 8 converting .... psi: 9 spin: 1 nb: 8 converting .... psi: 10 spin: 1 nb: 8 converting .... psi: 11 spin: 1 nb: 8 converting .... psi: 12 spin: 1 nb: 8 converting .... psi: 13 spin: 1 nb: 8 converting .... psi: 14 spin: 1 nb: 8 converting .... psi: 15 spin: 1 nb: 8 converting .... psi: 16 spin: 1 nb: 8 converting .... psi: 17 spin: 1 nb: 8 converting .... psi: 18 spin: 1 nb: 8 converting .... psi: 19 spin: 1 nb: 8 converting .... psi: 20 spin: 1 nb: 8 converting .... psi: 21 spin: 1 nb: 8 converting .... psi: 22 spin: 1 nb: 8 converting .... psi: 23 spin: 1 nb: 8 converting .... psi: 24 spin: 1 nb: 8 converting .... psi: 1 spin: 1 nb: 9 converting .... psi: 2 spin: 1 nb: 9 converting .... psi: 3 spin: 1 nb: 9 converting .... psi: 4 spin: 1 nb: 9 converting .... psi: 5 spin: 1 nb: 9 converting .... psi: 6 spin: 1 nb: 9 converting .... psi: 7 spin: 1 nb: 9 converting .... psi: 8 spin: 1 nb: 9 converting .... psi: 9 spin: 1 nb: 9 converting .... psi: 10 spin: 1 nb: 9 converting .... psi: 11 spin: 1 nb: 9 converting .... psi: 12 spin: 1 nb: 9 converting .... psi: 13 spin: 1 nb: 9 converting .... psi: 14 spin: 1 nb: 9 converting .... psi: 15 spin: 1 nb: 9 converting .... psi: 16 spin: 1 nb: 9 converting .... psi: 17 spin: 1 nb: 9 converting .... psi: 18 spin: 1 nb: 9 converting .... psi: 19 spin: 1 nb: 9 converting .... psi: 20 spin: 1 nb: 9 converting .... psi: 21 spin: 1 nb: 9 converting .... psi: 22 spin: 1 nb: 9 converting .... psi: 23 spin: 1 nb: 9 converting .... psi: 24 spin: 1 nb: 9 converting .... psi: 1 spin: 1 nb: 10 converting .... psi: 2 spin: 1 nb: 10 converting .... psi: 3 spin: 1 nb: 10 converting .... psi: 4 spin: 1 nb: 10 converting .... psi: 5 spin: 1 nb: 10 converting .... psi: 6 spin: 1 nb: 10 converting .... psi: 7 spin: 1 nb: 10 converting .... psi: 8 spin: 1 nb: 10 converting .... psi: 9 spin: 1 nb: 10 converting .... psi: 10 spin: 1 nb: 10 converting .... psi: 11 spin: 1 nb: 10 converting .... psi: 12 spin: 1 nb: 10 converting .... psi: 13 spin: 1 nb: 10 converting .... psi: 14 spin: 1 nb: 10 converting .... psi: 15 spin: 1 nb: 10 converting .... psi: 16 spin: 1 nb: 10 converting .... psi: 17 spin: 1 nb: 10 converting .... psi: 18 spin: 1 nb: 10 converting .... psi: 19 spin: 1 nb: 10 converting .... psi: 20 spin: 1 nb: 10 converting .... psi: 21 spin: 1 nb: 10 converting .... psi: 22 spin: 1 nb: 10 converting .... psi: 23 spin: 1 nb: 10 converting .... psi: 24 spin: 1 nb: 10 converting .... psi: 1 spin: 1 nb: 11 converting .... psi: 2 spin: 1 nb: 11 converting .... psi: 3 spin: 1 nb: 11 converting .... psi: 4 spin: 1 nb: 11 converting .... psi: 5 spin: 1 nb: 11 converting .... psi: 6 spin: 1 nb: 11 converting .... psi: 7 spin: 1 nb: 11 converting .... psi: 8 spin: 1 nb: 11 converting .... psi: 9 spin: 1 nb: 11 converting .... psi: 10 spin: 1 nb: 11 converting .... psi: 11 spin: 1 nb: 11 converting .... psi: 12 spin: 1 nb: 11 converting .... psi: 13 spin: 1 nb: 11 converting .... psi: 14 spin: 1 nb: 11 converting .... psi: 15 spin: 1 nb: 11 converting .... psi: 16 spin: 1 nb: 11 converting .... psi: 17 spin: 1 nb: 11 converting .... psi: 18 spin: 1 nb: 11 converting .... psi: 19 spin: 1 nb: 11 converting .... psi: 20 spin: 1 nb: 11 converting .... psi: 21 spin: 1 nb: 11 converting .... psi: 22 spin: 1 nb: 11 converting .... psi: 23 spin: 1 nb: 11 converting .... psi: 24 spin: 1 nb: 11 converting .... psi: 1 spin: 1 nb: 12 converting .... psi: 2 spin: 1 nb: 12 converting .... psi: 3 spin: 1 nb: 12 converting .... psi: 4 spin: 1 nb: 12 converting .... psi: 5 spin: 1 nb: 12 converting .... psi: 6 spin: 1 nb: 12 converting .... psi: 7 spin: 1 nb: 12 converting .... psi: 8 spin: 1 nb: 12 converting .... psi: 9 spin: 1 nb: 12 converting .... psi: 10 spin: 1 nb: 12 converting .... psi: 11 spin: 1 nb: 12 converting .... psi: 12 spin: 1 nb: 12 converting .... psi: 13 spin: 1 nb: 12 converting .... psi: 14 spin: 1 nb: 12 converting .... psi: 15 spin: 1 nb: 12 converting .... psi: 16 spin: 1 nb: 12 converting .... psi: 17 spin: 1 nb: 12 converting .... psi: 18 spin: 1 nb: 12 converting .... psi: 19 spin: 1 nb: 12 converting .... psi: 20 spin: 1 nb: 12 converting .... psi: 21 spin: 1 nb: 12 converting .... psi: 22 spin: 1 nb: 12 converting .... psi: 23 spin: 1 nb: 12 converting .... psi: 24 spin: 1 nb: 12 converting .... psi: 1 spin: 1 nb: 13 converting .... psi: 2 spin: 1 nb: 13 converting .... psi: 3 spin: 1 nb: 13 converting .... psi: 4 spin: 1 nb: 13 converting .... psi: 5 spin: 1 nb: 13 converting .... psi: 6 spin: 1 nb: 13 converting .... psi: 7 spin: 1 nb: 13 converting .... psi: 8 spin: 1 nb: 13 converting .... psi: 9 spin: 1 nb: 13 converting .... psi: 10 spin: 1 nb: 13 converting .... psi: 11 spin: 1 nb: 13 converting .... psi: 12 spin: 1 nb: 13 converting .... psi: 13 spin: 1 nb: 13 converting .... psi: 14 spin: 1 nb: 13 converting .... psi: 15 spin: 1 nb: 13 converting .... psi: 16 spin: 1 nb: 13 converting .... psi: 17 spin: 1 nb: 13 converting .... psi: 18 spin: 1 nb: 13 converting .... psi: 19 spin: 1 nb: 13 converting .... psi: 20 spin: 1 nb: 13 converting .... psi: 21 spin: 1 nb: 13 converting .... psi: 22 spin: 1 nb: 13 converting .... psi: 23 spin: 1 nb: 13 converting .... psi: 24 spin: 1 nb: 13 converting .... psi: 1 spin: 1 nb: 14 converting .... psi: 2 spin: 1 nb: 14 converting .... psi: 3 spin: 1 nb: 14 converting .... psi: 4 spin: 1 nb: 14 converting .... psi: 5 spin: 1 nb: 14 converting .... psi: 6 spin: 1 nb: 14 converting .... psi: 7 spin: 1 nb: 14 converting .... psi: 8 spin: 1 nb: 14 converting .... psi: 9 spin: 1 nb: 14 converting .... psi: 10 spin: 1 nb: 14 converting .... psi: 11 spin: 1 nb: 14 converting .... psi: 12 spin: 1 nb: 14 converting .... psi: 13 spin: 1 nb: 14 converting .... psi: 14 spin: 1 nb: 14 converting .... psi: 15 spin: 1 nb: 14 converting .... psi: 16 spin: 1 nb: 14 converting .... psi: 17 spin: 1 nb: 14 converting .... psi: 18 spin: 1 nb: 14 converting .... psi: 19 spin: 1 nb: 14 converting .... psi: 20 spin: 1 nb: 14 converting .... psi: 21 spin: 1 nb: 14 converting .... psi: 22 spin: 1 nb: 14 converting .... psi: 23 spin: 1 nb: 14 converting .... psi: 24 spin: 1 nb: 14 input psi filename:./perm/Ni-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.585783E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.634304E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.585946E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.633826E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.574236E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.633836E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.586038E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.634309E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.585753E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.633790E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.574201E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.633797E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.574224E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.641956E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.546 0.000 0.000 > a2=< 0.000 6.546 0.000 > a3=< 0.000 0.000 6.546 > reciprocal: b1=< 0.960 0.000 0.000 > b2=< 0.000 0.960 0.000 > b3=< 0.000 0.000 0.960 > lattice: a= 6.546 b= 6.546 c= 6.546 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 280.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.320 0.320 0.320> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.320 0.320> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.320 0.320 0.320> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.320 0.000 0.320> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.320> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.320 0.000 -0.320> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.320 -0.320 0.320> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.320 -0.320> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.320 0.320 -0.320> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.320 0.320 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.320 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.320 -0.320 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.320 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 30x 30x 30( 13397 waves 13397 per task) wavefnc 1 cutoff= 50.000 fft= 30x 30x 30( 4707 waves 4707 per task) wavefnc 2 cutoff= 50.000 fft= 30x 30x 30( 4739 waves 4739 per task) wavefnc 3 cutoff= 50.000 fft= 30x 30x 30( 4707 waves 4707 per task) wavefnc 4 cutoff= 50.000 fft= 30x 30x 30( 4739 waves 4739 per task) wavefnc 5 cutoff= 50.000 fft= 30x 30x 30( 4737 waves 4737 per task) wavefnc 6 cutoff= 50.000 fft= 30x 30x 30( 4739 waves 4739 per task) wavefnc 7 cutoff= 50.000 fft= 30x 30x 30( 4707 waves 4707 per task) wavefnc 8 cutoff= 50.000 fft= 30x 30x 30( 4739 waves 4739 per task) wavefnc 9 cutoff= 50.000 fft= 30x 30x 30( 4707 waves 4707 per task) wavefnc 10 cutoff= 50.000 fft= 30x 30x 30( 4739 waves 4739 per task) wavefnc 11 cutoff= 50.000 fft= 30x 30x 30( 4737 waves 4737 per task) wavefnc 12 cutoff= 50.000 fft= 30x 30x 30( 4739 waves 4739 per task) wavefnc 13 cutoff= 50.000 fft= 30x 30x 30( 4737 waves 4737 per task) wavefnc 14 cutoff= 50.000 fft= 30x 30x 30( 4729 waves 4729 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 18:56:37 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713346414E+03 -0.60035E-01 0.14161E-02 0.13368E-01 2 -0.1713449957E+03 -0.10354E-01 0.81531E-03 0.80857E-02 3 -0.1713528353E+03 -0.78396E-02 0.43484E-03 0.45834E-02 4 -0.1713558901E+03 -0.30548E-02 0.26053E-03 0.28532E-02 5 -0.1713586749E+03 -0.27848E-02 0.14754E-03 0.16627E-02 6 -0.1713603055E+03 -0.16306E-02 0.84824E-04 0.97782E-03 7 -0.1713625391E+03 -0.22335E-02 0.18751E-03 0.41796E-03 8 -0.1713633263E+03 -0.78728E-03 0.78551E-04 0.10851E-03 9 -0.1713639663E+03 -0.63993E-03 0.69309E-05 0.50596E-04 10 -0.1713640225E+03 -0.56264E-04 0.57277E-05 0.33068E-04 11 -0.1713640673E+03 -0.44722E-04 0.45027E-05 0.19011E-04 12 -0.1713640742E+03 -0.69735E-05 0.17758E-05 0.10683E-04 13 -0.1713640847E+03 -0.10488E-04 0.73527E-06 0.66312E-05 14 -0.1713640870E+03 -0.22881E-05 0.43272E-06 0.43992E-05 15 -0.1713640909E+03 -0.38769E-05 0.28131E-06 0.29963E-05 16 -0.1713640915E+03 -0.57618E-06 0.19090E-06 0.20434E-05 17 -0.1713640933E+03 -0.18293E-05 0.12594E-06 0.14106E-05 18 -0.1713640935E+03 -0.21282E-06 0.86923E-07 0.96308E-06 19 -0.1713640945E+03 -0.95666E-06 0.57284E-07 0.66975E-06 20 -0.1713640945E+03 -0.75973E-07 0.40142E-07 0.45783E-06 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 18:57:30 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713647910E+03 ( -0.42841E+02/ion) total orbital energy: 0.1998892666E+02 ( 0.83287E+00/electron) hartree energy : 0.2352663313E+02 ( 0.98028E+00/electron) exc-corr energy : -0.6522665473E+02 ( -0.27178E+01/electron) ion-ion energy : -0.1400892161E+03 ( -0.35022E+02/ion) smearing energy : -0.6964788685E-03 ( -0.29020E-04/electron) K.S. kinetic energy : 0.1538251065E+03 ( 0.64094E+01/electron) K.S. V_l energy : 0.3567292664E+01 ( 0.14864E+00/electron) K.S. V_nl energy : -0.1594135961E+03 ( -0.66422E+01/electron) K.S. V_Hart energy : 0.4705326625E+02 ( 0.19606E+01/electron) K.S. V_xc energy : -0.3749484157E+02 ( -0.15623E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9510013160E+00 Fermi energy = 0.5817188E+00 ( 15.829eV) Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.320 0.320 0.320> orbital energies: 0.6598090E+00 ( 17.954eV) occ=0.000 0.6597817E+00 ( 17.954eV) occ=0.000 0.6597513E+00 ( 17.953eV) occ=0.000 0.5824334E+00 ( 15.849eV) occ=0.418 0.5822297E+00 ( 15.843eV) occ=0.421 0.5820095E+00 ( 15.837eV) occ=0.426 0.5670123E+00 ( 15.429eV) occ=1.000 0.5670103E+00 ( 15.429eV) occ=1.000 0.5237580E+00 ( 14.252eV) occ=1.000 0.5235622E+00 ( 14.247eV) occ=1.000 0.5233681E+00 ( 14.242eV) occ=1.000 0.5128745E+00 ( 13.956eV) occ=1.000 0.5128592E+00 ( 13.956eV) occ=1.000 0.5094286E+00 ( 13.862eV) occ=1.000 0.5091906E+00 ( 13.856eV) occ=1.000 0.5089593E+00 ( 13.850eV) occ=1.000 0.5029784E+00 ( 13.687eV) occ=1.000 0.4857444E+00 ( 13.218eV) occ=1.000 0.4855904E+00 ( 13.214eV) occ=1.000 0.4854247E+00 ( 13.209eV) occ=1.000 0.4294405E+00 ( 11.686eV) occ=1.000 0.4293611E+00 ( 11.684eV) occ=1.000 0.4292785E+00 ( 11.681eV) occ=1.000 0.3762245E+00 ( 10.238eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.320 0.320> orbital energies: 0.7781748E+00 ( 21.175eV) occ=0.000 0.6465856E+00 ( 17.595eV) occ=0.000 0.6461170E+00 ( 17.582eV) occ=0.000 0.5758715E+00 ( 15.670eV) occ=0.998 0.5698915E+00 ( 15.508eV) occ=1.000 0.5630100E+00 ( 15.320eV) occ=1.000 0.5625917E+00 ( 15.309eV) occ=1.000 0.5535076E+00 ( 15.062eV) occ=1.000 0.5532787E+00 ( 15.056eV) occ=1.000 0.5478061E+00 ( 14.907eV) occ=1.000 0.5364455E+00 ( 14.598eV) occ=1.000 0.5298019E+00 ( 14.417eV) occ=1.000 0.5136527E+00 ( 13.977eV) occ=1.000 0.4993996E+00 ( 13.589eV) occ=1.000 0.4938736E+00 ( 13.439eV) occ=1.000 0.4933427E+00 ( 13.425eV) occ=1.000 0.4859251E+00 ( 13.223eV) occ=1.000 0.4674047E+00 ( 12.719eV) occ=1.000 0.4670868E+00 ( 12.710eV) occ=1.000 0.4626750E+00 ( 12.590eV) occ=1.000 0.4566232E+00 ( 12.425eV) occ=1.000 0.4347862E+00 ( 11.831eV) occ=1.000 0.4347735E+00 ( 11.831eV) occ=1.000 0.3432755E+00 ( 9.341eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.320 0.320 0.320> orbital energies: 0.6598087E+00 ( 17.954eV) occ=0.000 0.6597804E+00 ( 17.954eV) occ=0.000 0.6597515E+00 ( 17.953eV) occ=0.000 0.5824328E+00 ( 15.849eV) occ=0.418 0.5822290E+00 ( 15.843eV) occ=0.422 0.5820089E+00 ( 15.837eV) occ=0.426 0.5670120E+00 ( 15.429eV) occ=1.000 0.5670095E+00 ( 15.429eV) occ=1.000 0.5237562E+00 ( 14.252eV) occ=1.000 0.5235611E+00 ( 14.247eV) occ=1.000 0.5233664E+00 ( 14.242eV) occ=1.000 0.5128714E+00 ( 13.956eV) occ=1.000 0.5128627E+00 ( 13.956eV) occ=1.000 0.5094285E+00 ( 13.862eV) occ=1.000 0.5091897E+00 ( 13.856eV) occ=1.000 0.5089594E+00 ( 13.850eV) occ=1.000 0.5029800E+00 ( 13.687eV) occ=1.000 0.4857451E+00 ( 13.218eV) occ=1.000 0.4855907E+00 ( 13.214eV) occ=1.000 0.4854253E+00 ( 13.209eV) occ=1.000 0.4294409E+00 ( 11.686eV) occ=1.000 0.4293611E+00 ( 11.684eV) occ=1.000 0.4292789E+00 ( 11.681eV) occ=1.000 0.3762264E+00 ( 10.238eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.320 0.000 0.320> orbital energies: 0.7781792E+00 ( 21.176eV) occ=0.000 0.6463590E+00 ( 17.588eV) occ=0.000 0.6463423E+00 ( 17.588eV) occ=0.000 0.5758732E+00 ( 15.670eV) occ=0.998 0.5698940E+00 ( 15.508eV) occ=1.000 0.5628085E+00 ( 15.315eV) occ=1.000 0.5627897E+00 ( 15.314eV) occ=1.000 0.5534169E+00 ( 15.059eV) occ=1.000 0.5533896E+00 ( 15.059eV) occ=1.000 0.5477775E+00 ( 14.906eV) occ=1.000 0.5364535E+00 ( 14.598eV) occ=1.000 0.5298052E+00 ( 14.417eV) occ=1.000 0.5136516E+00 ( 13.977eV) occ=1.000 0.4993903E+00 ( 13.589eV) occ=1.000 0.4936177E+00 ( 13.432eV) occ=1.000 0.4935986E+00 ( 13.432eV) occ=1.000 0.4859326E+00 ( 13.223eV) occ=1.000 0.4672493E+00 ( 12.715eV) occ=1.000 0.4672391E+00 ( 12.714eV) occ=1.000 0.4626747E+00 ( 12.590eV) occ=1.000 0.4566268E+00 ( 12.426eV) occ=1.000 0.4347811E+00 ( 11.831eV) occ=1.000 0.4347762E+00 ( 11.831eV) occ=1.000 0.3432765E+00 ( 9.341eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.320> orbital energies: 0.7983938E+00 ( 21.726eV) occ=0.000 0.7983929E+00 ( 21.726eV) occ=0.000 0.5882865E+00 ( 16.008eV) occ=0.002 0.5880009E+00 ( 16.000eV) occ=0.002 0.5740048E+00 ( 15.620eV) occ=1.000 0.5627849E+00 ( 15.314eV) occ=1.000 0.5627835E+00 ( 15.314eV) occ=1.000 0.5596783E+00 ( 15.230eV) occ=1.000 0.5594727E+00 ( 15.224eV) occ=1.000 0.5592781E+00 ( 15.219eV) occ=1.000 0.5492186E+00 ( 14.945eV) occ=1.000 0.5358650E+00 ( 14.582eV) occ=1.000 0.5240051E+00 ( 14.259eV) occ=1.000 0.5239937E+00 ( 14.259eV) occ=1.000 0.5155173E+00 ( 14.028eV) occ=1.000 0.5155082E+00 ( 14.028eV) occ=1.000 0.4893156E+00 ( 13.315eV) occ=1.000 0.4566265E+00 ( 12.426eV) occ=1.000 0.4566250E+00 ( 12.425eV) occ=1.000 0.4540161E+00 ( 12.355eV) occ=1.000 0.4395792E+00 ( 11.962eV) occ=1.000 0.4394110E+00 ( 11.957eV) occ=1.000 0.4022878E+00 ( 10.947eV) occ=1.000 0.2936037E+00 ( 7.989eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.320 0.000 -0.320> orbital energies: 0.7781770E+00 ( 21.175eV) occ=0.000 0.6463597E+00 ( 17.588eV) occ=0.000 0.6463431E+00 ( 17.588eV) occ=0.000 0.5758734E+00 ( 15.670eV) occ=0.998 0.5698939E+00 ( 15.508eV) occ=1.000 0.5628084E+00 ( 15.315eV) occ=1.000 0.5627895E+00 ( 15.314eV) occ=1.000 0.5534166E+00 ( 15.059eV) occ=1.000 0.5533893E+00 ( 15.059eV) occ=1.000 0.5477782E+00 ( 14.906eV) occ=1.000 0.5364541E+00 ( 14.598eV) occ=1.000 0.5298055E+00 ( 14.417eV) occ=1.000 0.5136506E+00 ( 13.977eV) occ=1.000 0.4993907E+00 ( 13.589eV) occ=1.000 0.4936183E+00 ( 13.432eV) occ=1.000 0.4935992E+00 ( 13.432eV) occ=1.000 0.4859326E+00 ( 13.223eV) occ=1.000 0.4672491E+00 ( 12.715eV) occ=1.000 0.4672389E+00 ( 12.714eV) occ=1.000 0.4626744E+00 ( 12.590eV) occ=1.000 0.4566261E+00 ( 12.426eV) occ=1.000 0.4347815E+00 ( 11.831eV) occ=1.000 0.4347766E+00 ( 11.831eV) occ=1.000 0.3432759E+00 ( 9.341eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.320 -0.320 0.320> orbital energies: 0.6598079E+00 ( 17.954eV) occ=0.000 0.6597811E+00 ( 17.954eV) occ=0.000 0.6597507E+00 ( 17.953eV) occ=0.000 0.5824323E+00 ( 15.849eV) occ=0.418 0.5822286E+00 ( 15.843eV) occ=0.422 0.5820084E+00 ( 15.837eV) occ=0.426 0.5670114E+00 ( 15.429eV) occ=1.000 0.5670093E+00 ( 15.429eV) occ=1.000 0.5237552E+00 ( 14.252eV) occ=1.000 0.5235595E+00 ( 14.247eV) occ=1.000 0.5233654E+00 ( 14.242eV) occ=1.000 0.5128730E+00 ( 13.956eV) occ=1.000 0.5128615E+00 ( 13.956eV) occ=1.000 0.5094279E+00 ( 13.862eV) occ=1.000 0.5091901E+00 ( 13.856eV) occ=1.000 0.5089588E+00 ( 13.850eV) occ=1.000 0.5029810E+00 ( 13.687eV) occ=1.000 0.4857454E+00 ( 13.218eV) occ=1.000 0.4855914E+00 ( 13.214eV) occ=1.000 0.4854256E+00 ( 13.209eV) occ=1.000 0.4294411E+00 ( 11.686eV) occ=1.000 0.4293617E+00 ( 11.684eV) occ=1.000 0.4292789E+00 ( 11.681eV) occ=1.000 0.3762278E+00 ( 10.238eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.320 -0.320> orbital energies: 0.7781803E+00 ( 21.176eV) occ=0.000 0.6465837E+00 ( 17.595eV) occ=0.000 0.6461150E+00 ( 17.582eV) occ=0.000 0.5758713E+00 ( 15.670eV) occ=0.998 0.5698915E+00 ( 15.508eV) occ=1.000 0.5630103E+00 ( 15.320eV) occ=1.000 0.5625921E+00 ( 15.309eV) occ=1.000 0.5535083E+00 ( 15.062eV) occ=1.000 0.5532794E+00 ( 15.056eV) occ=1.000 0.5478046E+00 ( 14.907eV) occ=1.000 0.5364442E+00 ( 14.598eV) occ=1.000 0.5298009E+00 ( 14.417eV) occ=1.000 0.5136548E+00 ( 13.977eV) occ=1.000 0.4993987E+00 ( 13.589eV) occ=1.000 0.4938723E+00 ( 13.439eV) occ=1.000 0.4933415E+00 ( 13.425eV) occ=1.000 0.4859253E+00 ( 13.223eV) occ=1.000 0.4674052E+00 ( 12.719eV) occ=1.000 0.4670872E+00 ( 12.710eV) occ=1.000 0.4626758E+00 ( 12.590eV) occ=1.000 0.4566248E+00 ( 12.425eV) occ=1.000 0.4347852E+00 ( 11.831eV) occ=1.000 0.4347725E+00 ( 11.831eV) occ=1.000 0.3432769E+00 ( 9.341eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.320 0.320 -0.320> orbital energies: 0.6598080E+00 ( 17.954eV) occ=0.000 0.6597832E+00 ( 17.954eV) occ=0.000 0.6597503E+00 ( 17.953eV) occ=0.000 0.5824331E+00 ( 15.849eV) occ=0.418 0.5822296E+00 ( 15.843eV) occ=0.421 0.5820092E+00 ( 15.837eV) occ=0.426 0.5670118E+00 ( 15.429eV) occ=1.000 0.5670105E+00 ( 15.429eV) occ=1.000 0.5237578E+00 ( 14.252eV) occ=1.000 0.5235611E+00 ( 14.247eV) occ=1.000 0.5233680E+00 ( 14.242eV) occ=1.000 0.5128757E+00 ( 13.956eV) occ=1.000 0.5128580E+00 ( 13.956eV) occ=1.000 0.5094279E+00 ( 13.862eV) occ=1.000 0.5091916E+00 ( 13.856eV) occ=1.000 0.5089587E+00 ( 13.850eV) occ=1.000 0.5029789E+00 ( 13.687eV) occ=1.000 0.4857444E+00 ( 13.218eV) occ=1.000 0.4855911E+00 ( 13.214eV) occ=1.000 0.4854246E+00 ( 13.209eV) occ=1.000 0.4294404E+00 ( 11.686eV) occ=1.000 0.4293617E+00 ( 11.684eV) occ=1.000 0.4292782E+00 ( 11.681eV) occ=1.000 0.3762251E+00 ( 10.238eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.320 0.320 0.000> orbital energies: 0.7781860E+00 ( 21.176eV) occ=0.000 0.6464423E+00 ( 17.591eV) occ=0.000 0.6462793E+00 ( 17.586eV) occ=0.000 0.5758725E+00 ( 15.670eV) occ=0.998 0.5698949E+00 ( 15.508eV) occ=1.000 0.5628717E+00 ( 15.317eV) occ=1.000 0.5627256E+00 ( 15.313eV) occ=1.000 0.5534430E+00 ( 15.060eV) occ=1.000 0.5533614E+00 ( 15.058eV) occ=1.000 0.5477842E+00 ( 14.906eV) occ=1.000 0.5364581E+00 ( 14.598eV) occ=1.000 0.5298095E+00 ( 14.417eV) occ=1.000 0.5136447E+00 ( 13.977eV) occ=1.000 0.4993854E+00 ( 13.589eV) occ=1.000 0.4937024E+00 ( 13.434eV) occ=1.000 0.4935179E+00 ( 13.429eV) occ=1.000 0.4859303E+00 ( 13.223eV) occ=1.000 0.4672966E+00 ( 12.716eV) occ=1.000 0.4671859E+00 ( 12.713eV) occ=1.000 0.4626767E+00 ( 12.590eV) occ=1.000 0.4566245E+00 ( 12.425eV) occ=1.000 0.4347858E+00 ( 11.831eV) occ=1.000 0.4347816E+00 ( 11.831eV) occ=1.000 0.3432776E+00 ( 9.341eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.320 0.000> orbital energies: 0.7984017E+00 ( 21.726eV) occ=0.000 0.7983749E+00 ( 21.725eV) occ=0.000 0.5881548E+00 ( 16.005eV) occ=0.002 0.5881246E+00 ( 16.004eV) occ=0.002 0.5740012E+00 ( 15.619eV) occ=1.000 0.5627823E+00 ( 15.314eV) occ=1.000 0.5627819E+00 ( 15.314eV) occ=1.000 0.5596731E+00 ( 15.230eV) occ=1.000 0.5594202E+00 ( 15.223eV) occ=1.000 0.5593366E+00 ( 15.220eV) occ=1.000 0.5492312E+00 ( 14.945eV) occ=1.000 0.5358720E+00 ( 14.582eV) occ=1.000 0.5239991E+00 ( 14.259eV) occ=1.000 0.5239946E+00 ( 14.259eV) occ=1.000 0.5155102E+00 ( 14.028eV) occ=1.000 0.5155089E+00 ( 14.028eV) occ=1.000 0.4893204E+00 ( 13.315eV) occ=1.000 0.4566273E+00 ( 12.426eV) occ=1.000 0.4566228E+00 ( 12.425eV) occ=1.000 0.4540173E+00 ( 12.355eV) occ=1.000 0.4395060E+00 ( 11.960eV) occ=1.000 0.4394875E+00 ( 11.959eV) occ=1.000 0.4022934E+00 ( 10.947eV) occ=1.000 0.2936073E+00 ( 7.990eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.320 -0.320 0.000> orbital energies: 0.7781983E+00 ( 21.176eV) occ=0.000 0.6464378E+00 ( 17.591eV) occ=0.000 0.6462748E+00 ( 17.586eV) occ=0.000 0.5758720E+00 ( 15.670eV) occ=0.998 0.5698949E+00 ( 15.508eV) occ=1.000 0.5628724E+00 ( 15.317eV) occ=1.000 0.5627263E+00 ( 15.313eV) occ=1.000 0.5534446E+00 ( 15.060eV) occ=1.000 0.5533630E+00 ( 15.058eV) occ=1.000 0.5477808E+00 ( 14.906eV) occ=1.000 0.5364552E+00 ( 14.598eV) occ=1.000 0.5298072E+00 ( 14.417eV) occ=1.000 0.5136496E+00 ( 13.977eV) occ=1.000 0.4993834E+00 ( 13.589eV) occ=1.000 0.4936995E+00 ( 13.434eV) occ=1.000 0.4935150E+00 ( 13.429eV) occ=1.000 0.4859308E+00 ( 13.223eV) occ=1.000 0.4672975E+00 ( 12.716eV) occ=1.000 0.4671869E+00 ( 12.713eV) occ=1.000 0.4626786E+00 ( 12.590eV) occ=1.000 0.4566282E+00 ( 12.426eV) occ=1.000 0.4347835E+00 ( 11.831eV) occ=1.000 0.4347793E+00 ( 11.831eV) occ=1.000 0.3432808E+00 ( 9.341eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.320 0.000 0.000> orbital energies: 0.7984011E+00 ( 21.726eV) occ=0.000 0.7983752E+00 ( 21.725eV) occ=0.000 0.5885485E+00 ( 16.015eV) occ=0.002 0.5877270E+00 ( 15.993eV) occ=0.002 0.5740098E+00 ( 15.620eV) occ=1.000 0.5627847E+00 ( 15.314eV) occ=1.000 0.5627832E+00 ( 15.314eV) occ=1.000 0.5597057E+00 ( 15.230eV) occ=1.000 0.5595915E+00 ( 15.227eV) occ=1.000 0.5591092E+00 ( 15.214eV) occ=1.000 0.5492449E+00 ( 14.946eV) occ=1.000 0.5358738E+00 ( 14.582eV) occ=1.000 0.5239897E+00 ( 14.259eV) occ=1.000 0.5239830E+00 ( 14.258eV) occ=1.000 0.5155228E+00 ( 14.028eV) occ=1.000 0.5155150E+00 ( 14.028eV) occ=1.000 0.4893251E+00 ( 13.315eV) occ=1.000 0.4566267E+00 ( 12.426eV) occ=1.000 0.4566237E+00 ( 12.425eV) occ=1.000 0.4540139E+00 ( 12.354eV) occ=1.000 0.4397394E+00 ( 11.966eV) occ=1.000 0.4392544E+00 ( 11.953eV) occ=1.000 0.4022937E+00 ( 10.947eV) occ=1.000 0.2936072E+00 ( 7.990eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6766224E+00 ( 18.412eV) occ=0.000 0.6766216E+00 ( 18.412eV) occ=0.000 0.6765917E+00 ( 18.411eV) occ=0.000 0.5885193E+00 ( 16.015eV) occ=0.002 0.5882575E+00 ( 16.007eV) occ=0.002 0.5881258E+00 ( 16.004eV) occ=0.002 0.5880955E+00 ( 16.003eV) occ=0.002 0.5879719E+00 ( 16.000eV) occ=0.002 0.5876979E+00 ( 15.992eV) occ=0.002 0.5816063E+00 ( 15.826eV) occ=0.621 0.5814101E+00 ( 15.821eV) occ=0.625 0.5811960E+00 ( 15.815eV) occ=0.629 0.5526015E+00 ( 15.037eV) occ=1.000 0.5525882E+00 ( 15.037eV) occ=1.000 0.5083998E+00 ( 13.834eV) occ=1.000 0.5083950E+00 ( 13.834eV) occ=1.000 0.5083881E+00 ( 13.834eV) occ=1.000 0.4376004E+00 ( 11.908eV) occ=1.000 0.4375993E+00 ( 11.908eV) occ=1.000 0.4375976E+00 ( 11.908eV) occ=1.000 0.4155316E+00 ( 11.307eV) occ=1.000 0.4153726E+00 ( 11.303eV) occ=1.000 0.4151999E+00 ( 11.298eV) occ=1.000 0.2372292E+00 ( 6.455eV) occ=1.000 Total BAND energy : -0.1713647910E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/nickel333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.133230E+02 main loop : 0.531482E+02 epilogue : 0.179985E+01 total : 0.682710E+02 cputime/step: 0.253086E+01 ( 21 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.228360E+02 0.108743E+01 dot products : 0.110629E+02 0.526803E+00 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.777324E+00 0.370154E-01 local pseudopotentials : 0.782013E-03 0.372387E-04 non-local pseudopotentials : 0.142163E+02 0.676964E+00 hartree potentials : 0.936341E-02 0.445877E-03 ion-ion interaction : 0.145888E-02 0.694706E-04 structure factors : 0.897712E+00 0.427482E-01 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.331408E+01 0.157813E+00 queue fft : 0.565360E+01 0.269219E+00 queue fft (serial) : 0.271095E+01 0.129093E+00 queue fft (message passing): 0.269693E+01 0.128425E+00 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 Sun Sep 12 18:57:32 2010 <<< Line search: step= 1.00 grad=-2.4D-03 hess= 1.3D-03 energy= -171.364791 mode=downhill new step= 0.89 predicted energy= -171.364807 -------- 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00001022 1.73430751 1.73437025 3 Ni 28.0000 1.73429817 0.00001805 1.73436242 4 Ni 28.0000 1.73431303 1.73431453 0.00000320 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.469 0.000 0.000 > a2=< 0.000 3.469 0.000 > a3=< 0.000 0.000 3.469 > a= 3.469 b= 3.469 c= 3.469 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.7 reciprocal lattice vectors in a.u. b1=< 0.959 0.000 0.000 > b2=< 0.000 0.959 0.000 > b3=< 0.000 0.000 0.959 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 18:57:32 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2980 - - filtered - Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: Ni-band.movecs new_filename: Ni-band.movecs converting : 30x 30x 30 --> 32x 32x 32 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 9 spin: 1 nb: 1 converting .... psi: 10 spin: 1 nb: 1 converting .... psi: 11 spin: 1 nb: 1 converting .... psi: 12 spin: 1 nb: 1 converting .... psi: 13 spin: 1 nb: 1 converting .... psi: 14 spin: 1 nb: 1 converting .... psi: 15 spin: 1 nb: 1 converting .... psi: 16 spin: 1 nb: 1 converting .... psi: 17 spin: 1 nb: 1 converting .... psi: 18 spin: 1 nb: 1 converting .... psi: 19 spin: 1 nb: 1 converting .... psi: 20 spin: 1 nb: 1 converting .... psi: 21 spin: 1 nb: 1 converting .... psi: 22 spin: 1 nb: 1 converting .... psi: 23 spin: 1 nb: 1 converting .... psi: 24 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 converting .... psi: 9 spin: 1 nb: 2 converting .... psi: 10 spin: 1 nb: 2 converting .... psi: 11 spin: 1 nb: 2 converting .... psi: 12 spin: 1 nb: 2 converting .... psi: 13 spin: 1 nb: 2 converting .... psi: 14 spin: 1 nb: 2 converting .... psi: 15 spin: 1 nb: 2 converting .... psi: 16 spin: 1 nb: 2 converting .... psi: 17 spin: 1 nb: 2 converting .... psi: 18 spin: 1 nb: 2 converting .... psi: 19 spin: 1 nb: 2 converting .... psi: 20 spin: 1 nb: 2 converting .... psi: 21 spin: 1 nb: 2 converting .... psi: 22 spin: 1 nb: 2 converting .... psi: 23 spin: 1 nb: 2 converting .... psi: 24 spin: 1 nb: 2 converting .... psi: 1 spin: 1 nb: 3 converting .... psi: 2 spin: 1 nb: 3 converting .... psi: 3 spin: 1 nb: 3 converting .... psi: 4 spin: 1 nb: 3 converting .... psi: 5 spin: 1 nb: 3 converting .... psi: 6 spin: 1 nb: 3 converting .... psi: 7 spin: 1 nb: 3 converting .... psi: 8 spin: 1 nb: 3 converting .... psi: 9 spin: 1 nb: 3 converting .... psi: 10 spin: 1 nb: 3 converting .... psi: 11 spin: 1 nb: 3 converting .... psi: 12 spin: 1 nb: 3 converting .... psi: 13 spin: 1 nb: 3 converting .... psi: 14 spin: 1 nb: 3 converting .... psi: 15 spin: 1 nb: 3 converting .... psi: 16 spin: 1 nb: 3 converting .... psi: 17 spin: 1 nb: 3 converting .... psi: 18 spin: 1 nb: 3 converting .... psi: 19 spin: 1 nb: 3 converting .... psi: 20 spin: 1 nb: 3 converting .... psi: 21 spin: 1 nb: 3 converting .... psi: 22 spin: 1 nb: 3 converting .... psi: 23 spin: 1 nb: 3 converting .... psi: 24 spin: 1 nb: 3 converting .... psi: 1 spin: 1 nb: 4 converting .... psi: 2 spin: 1 nb: 4 converting .... psi: 3 spin: 1 nb: 4 converting .... psi: 4 spin: 1 nb: 4 converting .... psi: 5 spin: 1 nb: 4 converting .... psi: 6 spin: 1 nb: 4 converting .... psi: 7 spin: 1 nb: 4 converting .... psi: 8 spin: 1 nb: 4 converting .... psi: 9 spin: 1 nb: 4 converting .... psi: 10 spin: 1 nb: 4 converting .... psi: 11 spin: 1 nb: 4 converting .... psi: 12 spin: 1 nb: 4 converting .... psi: 13 spin: 1 nb: 4 converting .... psi: 14 spin: 1 nb: 4 converting .... psi: 15 spin: 1 nb: 4 converting .... psi: 16 spin: 1 nb: 4 converting .... psi: 17 spin: 1 nb: 4 converting .... psi: 18 spin: 1 nb: 4 converting .... psi: 19 spin: 1 nb: 4 converting .... psi: 20 spin: 1 nb: 4 converting .... psi: 21 spin: 1 nb: 4 converting .... psi: 22 spin: 1 nb: 4 converting .... psi: 23 spin: 1 nb: 4 converting .... psi: 24 spin: 1 nb: 4 converting .... psi: 1 spin: 1 nb: 5 converting .... psi: 2 spin: 1 nb: 5 converting .... psi: 3 spin: 1 nb: 5 converting .... psi: 4 spin: 1 nb: 5 converting .... psi: 5 spin: 1 nb: 5 converting .... psi: 6 spin: 1 nb: 5 converting .... psi: 7 spin: 1 nb: 5 converting .... psi: 8 spin: 1 nb: 5 converting .... psi: 9 spin: 1 nb: 5 converting .... psi: 10 spin: 1 nb: 5 converting .... psi: 11 spin: 1 nb: 5 converting .... psi: 12 spin: 1 nb: 5 converting .... psi: 13 spin: 1 nb: 5 converting .... psi: 14 spin: 1 nb: 5 converting .... psi: 15 spin: 1 nb: 5 converting .... psi: 16 spin: 1 nb: 5 converting .... psi: 17 spin: 1 nb: 5 converting .... psi: 18 spin: 1 nb: 5 converting .... psi: 19 spin: 1 nb: 5 converting .... psi: 20 spin: 1 nb: 5 converting .... psi: 21 spin: 1 nb: 5 converting .... psi: 22 spin: 1 nb: 5 converting .... psi: 23 spin: 1 nb: 5 converting .... psi: 24 spin: 1 nb: 5 converting .... psi: 1 spin: 1 nb: 6 converting .... psi: 2 spin: 1 nb: 6 converting .... psi: 3 spin: 1 nb: 6 converting .... psi: 4 spin: 1 nb: 6 converting .... psi: 5 spin: 1 nb: 6 converting .... psi: 6 spin: 1 nb: 6 converting .... psi: 7 spin: 1 nb: 6 converting .... psi: 8 spin: 1 nb: 6 converting .... psi: 9 spin: 1 nb: 6 converting .... psi: 10 spin: 1 nb: 6 converting .... psi: 11 spin: 1 nb: 6 converting .... psi: 12 spin: 1 nb: 6 converting .... psi: 13 spin: 1 nb: 6 converting .... psi: 14 spin: 1 nb: 6 converting .... psi: 15 spin: 1 nb: 6 converting .... psi: 16 spin: 1 nb: 6 converting .... psi: 17 spin: 1 nb: 6 converting .... psi: 18 spin: 1 nb: 6 converting .... psi: 19 spin: 1 nb: 6 converting .... psi: 20 spin: 1 nb: 6 converting .... psi: 21 spin: 1 nb: 6 converting .... psi: 22 spin: 1 nb: 6 converting .... psi: 23 spin: 1 nb: 6 converting .... psi: 24 spin: 1 nb: 6 converting .... psi: 1 spin: 1 nb: 7 converting .... psi: 2 spin: 1 nb: 7 converting .... psi: 3 spin: 1 nb: 7 converting .... psi: 4 spin: 1 nb: 7 converting .... psi: 5 spin: 1 nb: 7 converting .... psi: 6 spin: 1 nb: 7 converting .... psi: 7 spin: 1 nb: 7 converting .... psi: 8 spin: 1 nb: 7 converting .... psi: 9 spin: 1 nb: 7 converting .... psi: 10 spin: 1 nb: 7 converting .... psi: 11 spin: 1 nb: 7 converting .... psi: 12 spin: 1 nb: 7 converting .... psi: 13 spin: 1 nb: 7 converting .... psi: 14 spin: 1 nb: 7 converting .... psi: 15 spin: 1 nb: 7 converting .... psi: 16 spin: 1 nb: 7 converting .... psi: 17 spin: 1 nb: 7 converting .... psi: 18 spin: 1 nb: 7 converting .... psi: 19 spin: 1 nb: 7 converting .... psi: 20 spin: 1 nb: 7 converting .... psi: 21 spin: 1 nb: 7 converting .... psi: 22 spin: 1 nb: 7 converting .... psi: 23 spin: 1 nb: 7 converting .... psi: 24 spin: 1 nb: 7 converting .... psi: 1 spin: 1 nb: 8 converting .... psi: 2 spin: 1 nb: 8 converting .... psi: 3 spin: 1 nb: 8 converting .... psi: 4 spin: 1 nb: 8 converting .... psi: 5 spin: 1 nb: 8 converting .... psi: 6 spin: 1 nb: 8 converting .... psi: 7 spin: 1 nb: 8 converting .... psi: 8 spin: 1 nb: 8 converting .... psi: 9 spin: 1 nb: 8 converting .... psi: 10 spin: 1 nb: 8 converting .... psi: 11 spin: 1 nb: 8 converting .... psi: 12 spin: 1 nb: 8 converting .... psi: 13 spin: 1 nb: 8 converting .... psi: 14 spin: 1 nb: 8 converting .... psi: 15 spin: 1 nb: 8 converting .... psi: 16 spin: 1 nb: 8 converting .... psi: 17 spin: 1 nb: 8 converting .... psi: 18 spin: 1 nb: 8 converting .... psi: 19 spin: 1 nb: 8 converting .... psi: 20 spin: 1 nb: 8 converting .... psi: 21 spin: 1 nb: 8 converting .... psi: 22 spin: 1 nb: 8 converting .... psi: 23 spin: 1 nb: 8 converting .... psi: 24 spin: 1 nb: 8 converting .... psi: 1 spin: 1 nb: 9 converting .... psi: 2 spin: 1 nb: 9 converting .... psi: 3 spin: 1 nb: 9 converting .... psi: 4 spin: 1 nb: 9 converting .... psi: 5 spin: 1 nb: 9 converting .... psi: 6 spin: 1 nb: 9 converting .... psi: 7 spin: 1 nb: 9 converting .... psi: 8 spin: 1 nb: 9 converting .... psi: 9 spin: 1 nb: 9 converting .... psi: 10 spin: 1 nb: 9 converting .... psi: 11 spin: 1 nb: 9 converting .... psi: 12 spin: 1 nb: 9 converting .... psi: 13 spin: 1 nb: 9 converting .... psi: 14 spin: 1 nb: 9 converting .... psi: 15 spin: 1 nb: 9 converting .... psi: 16 spin: 1 nb: 9 converting .... psi: 17 spin: 1 nb: 9 converting .... psi: 18 spin: 1 nb: 9 converting .... psi: 19 spin: 1 nb: 9 converting .... psi: 20 spin: 1 nb: 9 converting .... psi: 21 spin: 1 nb: 9 converting .... psi: 22 spin: 1 nb: 9 converting .... psi: 23 spin: 1 nb: 9 converting .... psi: 24 spin: 1 nb: 9 converting .... psi: 1 spin: 1 nb: 10 converting .... psi: 2 spin: 1 nb: 10 converting .... psi: 3 spin: 1 nb: 10 converting .... psi: 4 spin: 1 nb: 10 converting .... psi: 5 spin: 1 nb: 10 converting .... psi: 6 spin: 1 nb: 10 converting .... psi: 7 spin: 1 nb: 10 converting .... psi: 8 spin: 1 nb: 10 converting .... psi: 9 spin: 1 nb: 10 converting .... psi: 10 spin: 1 nb: 10 converting .... psi: 11 spin: 1 nb: 10 converting .... psi: 12 spin: 1 nb: 10 converting .... psi: 13 spin: 1 nb: 10 converting .... psi: 14 spin: 1 nb: 10 converting .... psi: 15 spin: 1 nb: 10 converting .... psi: 16 spin: 1 nb: 10 converting .... psi: 17 spin: 1 nb: 10 converting .... psi: 18 spin: 1 nb: 10 converting .... psi: 19 spin: 1 nb: 10 converting .... psi: 20 spin: 1 nb: 10 converting .... psi: 21 spin: 1 nb: 10 converting .... psi: 22 spin: 1 nb: 10 converting .... psi: 23 spin: 1 nb: 10 converting .... psi: 24 spin: 1 nb: 10 converting .... psi: 1 spin: 1 nb: 11 converting .... psi: 2 spin: 1 nb: 11 converting .... psi: 3 spin: 1 nb: 11 converting .... psi: 4 spin: 1 nb: 11 converting .... psi: 5 spin: 1 nb: 11 converting .... psi: 6 spin: 1 nb: 11 converting .... psi: 7 spin: 1 nb: 11 converting .... psi: 8 spin: 1 nb: 11 converting .... psi: 9 spin: 1 nb: 11 converting .... psi: 10 spin: 1 nb: 11 converting .... psi: 11 spin: 1 nb: 11 converting .... psi: 12 spin: 1 nb: 11 converting .... psi: 13 spin: 1 nb: 11 converting .... psi: 14 spin: 1 nb: 11 converting .... psi: 15 spin: 1 nb: 11 converting .... psi: 16 spin: 1 nb: 11 converting .... psi: 17 spin: 1 nb: 11 converting .... psi: 18 spin: 1 nb: 11 converting .... psi: 19 spin: 1 nb: 11 converting .... psi: 20 spin: 1 nb: 11 converting .... psi: 21 spin: 1 nb: 11 converting .... psi: 22 spin: 1 nb: 11 converting .... psi: 23 spin: 1 nb: 11 converting .... psi: 24 spin: 1 nb: 11 converting .... psi: 1 spin: 1 nb: 12 converting .... psi: 2 spin: 1 nb: 12 converting .... psi: 3 spin: 1 nb: 12 converting .... psi: 4 spin: 1 nb: 12 converting .... psi: 5 spin: 1 nb: 12 converting .... psi: 6 spin: 1 nb: 12 converting .... psi: 7 spin: 1 nb: 12 converting .... psi: 8 spin: 1 nb: 12 converting .... psi: 9 spin: 1 nb: 12 converting .... psi: 10 spin: 1 nb: 12 converting .... psi: 11 spin: 1 nb: 12 converting .... psi: 12 spin: 1 nb: 12 converting .... psi: 13 spin: 1 nb: 12 converting .... psi: 14 spin: 1 nb: 12 converting .... psi: 15 spin: 1 nb: 12 converting .... psi: 16 spin: 1 nb: 12 converting .... psi: 17 spin: 1 nb: 12 converting .... psi: 18 spin: 1 nb: 12 converting .... psi: 19 spin: 1 nb: 12 converting .... psi: 20 spin: 1 nb: 12 converting .... psi: 21 spin: 1 nb: 12 converting .... psi: 22 spin: 1 nb: 12 converting .... psi: 23 spin: 1 nb: 12 converting .... psi: 24 spin: 1 nb: 12 converting .... psi: 1 spin: 1 nb: 13 converting .... psi: 2 spin: 1 nb: 13 converting .... psi: 3 spin: 1 nb: 13 converting .... psi: 4 spin: 1 nb: 13 converting .... psi: 5 spin: 1 nb: 13 converting .... psi: 6 spin: 1 nb: 13 converting .... psi: 7 spin: 1 nb: 13 converting .... psi: 8 spin: 1 nb: 13 converting .... psi: 9 spin: 1 nb: 13 converting .... psi: 10 spin: 1 nb: 13 converting .... psi: 11 spin: 1 nb: 13 converting .... psi: 12 spin: 1 nb: 13 converting .... psi: 13 spin: 1 nb: 13 converting .... psi: 14 spin: 1 nb: 13 converting .... psi: 15 spin: 1 nb: 13 converting .... psi: 16 spin: 1 nb: 13 converting .... psi: 17 spin: 1 nb: 13 converting .... psi: 18 spin: 1 nb: 13 converting .... psi: 19 spin: 1 nb: 13 converting .... psi: 20 spin: 1 nb: 13 converting .... psi: 21 spin: 1 nb: 13 converting .... psi: 22 spin: 1 nb: 13 converting .... psi: 23 spin: 1 nb: 13 converting .... psi: 24 spin: 1 nb: 13 converting .... psi: 1 spin: 1 nb: 14 converting .... psi: 2 spin: 1 nb: 14 converting .... psi: 3 spin: 1 nb: 14 converting .... psi: 4 spin: 1 nb: 14 converting .... psi: 5 spin: 1 nb: 14 converting .... psi: 6 spin: 1 nb: 14 converting .... psi: 7 spin: 1 nb: 14 converting .... psi: 8 spin: 1 nb: 14 converting .... psi: 9 spin: 1 nb: 14 converting .... psi: 10 spin: 1 nb: 14 converting .... psi: 11 spin: 1 nb: 14 converting .... psi: 12 spin: 1 nb: 14 converting .... psi: 13 spin: 1 nb: 14 converting .... psi: 14 spin: 1 nb: 14 converting .... psi: 15 spin: 1 nb: 14 converting .... psi: 16 spin: 1 nb: 14 converting .... psi: 17 spin: 1 nb: 14 converting .... psi: 18 spin: 1 nb: 14 converting .... psi: 19 spin: 1 nb: 14 converting .... psi: 20 spin: 1 nb: 14 converting .... psi: 21 spin: 1 nb: 14 converting .... psi: 22 spin: 1 nb: 14 converting .... psi: 23 spin: 1 nb: 14 converting .... psi: 24 spin: 1 nb: 14 input psi filename:./perm/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.555 0.000 0.000 > a2=< 0.000 6.555 0.000 > a3=< 0.000 0.000 6.555 > reciprocal: b1=< 0.959 0.000 0.000 > b2=< 0.000 0.959 0.000 > b3=< 0.000 0.000 0.959 > lattice: a= 6.555 b= 6.555 c= 6.555 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 281.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.320 0.320 0.320> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.320 0.320> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.320 0.320 0.320> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.320 0.000 0.320> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.320> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.320 0.000 -0.320> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.320 -0.320 0.320> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.320 -0.320> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.320 0.320 -0.320> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.320 0.320 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.320 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.320 -0.320 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.320 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13397 waves 13397 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4729 waves 4729 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 18:57:41 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713597646E+03 0.36526E-02 0.47627E-04 0.62221E-03 2 -0.1713633572E+03 -0.35926E-02 0.16078E-04 0.19228E-03 3 -0.1713641684E+03 -0.81129E-03 0.43320E-05 0.11201E-03 4 -0.1713643405E+03 -0.17207E-03 0.83374E-05 0.61216E-04 5 -0.1713643603E+03 -0.19791E-04 0.17137E-05 0.41031E-04 6 -0.1713645338E+03 -0.17349E-03 0.13380E-05 0.20021E-04 7 -0.1713645159E+03 0.17868E-04 0.12566E-05 0.13295E-04 8 -0.1713645518E+03 -0.35834E-04 0.31645E-06 0.12191E-04 9 -0.1713645823E+03 -0.30507E-04 0.68141E-06 0.51411E-05 10 -0.1713645716E+03 0.10656E-04 0.62223E-06 0.59855E-05 11 -0.1713645851E+03 -0.13520E-04 0.12205E-06 0.30225E-05 12 -0.1713645980E+03 -0.12877E-04 0.68258E-07 0.18714E-05 13 -0.1713646009E+03 -0.28627E-05 0.50828E-07 0.79350E-06 14 -0.1713646034E+03 -0.25160E-05 0.16208E-07 0.10607E-05 15 -0.1713646044E+03 -0.10259E-05 0.10150E-06 0.66015E-06 16 -0.1713646031E+03 0.13463E-05 0.60894E-07 0.60288E-06 17 -0.1713646048E+03 -0.17136E-05 0.13291E-07 0.36425E-06 18 -0.1713646062E+03 -0.13719E-05 0.10362E-07 0.18038E-06 19 -0.1713646064E+03 -0.25443E-06 0.48054E-08 0.16627E-06 20 -0.1713646068E+03 -0.39004E-06 0.67936E-08 0.10028E-06 21 -0.1713646069E+03 -0.54923E-07 0.25210E-08 0.99699E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 18:58:27 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713653045E+03 ( -0.42841E+02/ion) total orbital energy: 0.1987991672E+02 ( 0.82833E+00/electron) hartree energy : 0.2361631007E+02 ( 0.98401E+00/electron) exc-corr energy : -0.6522292045E+02 ( -0.27176E+01/electron) ion-ion energy : -0.1398935221E+03 ( -0.34973E+02/ion) smearing energy : -0.6976195910E-03 ( -0.29067E-04/electron) K.S. kinetic energy : 0.1538259902E+03 ( 0.64094E+01/electron) K.S. V_l energy : 0.3502952012E+01 ( 0.14596E+00/electron) K.S. V_nl energy : -0.1594205386E+03 ( -0.66425E+01/electron) K.S. V_Hart energy : 0.4723262013E+02 ( 0.19680E+01/electron) K.S. V_xc energy : -0.3748844297E+02 ( -0.15620E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9502517048E+00 Fermi energy = 0.5786896E+00 ( 15.747eV) Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.320 0.320 0.320> orbital energies: 0.6563693E+00 ( 17.861eV) occ=0.000 0.6563583E+00 ( 17.861eV) occ=0.000 0.6563180E+00 ( 17.859eV) occ=0.000 0.5791459E+00 ( 15.759eV) occ=0.420 0.5790458E+00 ( 15.757eV) occ=0.422 0.5788448E+00 ( 15.751eV) occ=0.424 0.5639067E+00 ( 15.345eV) occ=1.000 0.5639052E+00 ( 15.345eV) occ=1.000 0.5208595E+00 ( 14.173eV) occ=1.000 0.5207681E+00 ( 14.171eV) occ=1.000 0.5205875E+00 ( 14.166eV) occ=1.000 0.5101138E+00 ( 13.881eV) occ=1.000 0.5101036E+00 ( 13.881eV) occ=1.000 0.5066332E+00 ( 13.786eV) occ=1.000 0.5064068E+00 ( 13.780eV) occ=1.000 0.5062976E+00 ( 13.777eV) occ=1.000 0.5002899E+00 ( 13.614eV) occ=1.000 0.4831501E+00 ( 13.147eV) occ=1.000 0.4830769E+00 ( 13.145eV) occ=1.000 0.4828903E+00 ( 13.140eV) occ=1.000 0.4270378E+00 ( 11.620eV) occ=1.000 0.4269935E+00 ( 11.619eV) occ=1.000 0.4269250E+00 ( 11.617eV) occ=1.000 0.3738895E+00 ( 10.174eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.320 0.320> orbital energies: 0.7742805E+00 ( 21.069eV) occ=0.000 0.6429064E+00 ( 17.495eV) occ=0.000 0.6427815E+00 ( 17.491eV) occ=0.000 0.5727058E+00 ( 15.584eV) occ=0.998 0.5667589E+00 ( 15.422eV) occ=1.000 0.5597582E+00 ( 15.232eV) occ=1.000 0.5596623E+00 ( 15.229eV) occ=1.000 0.5504569E+00 ( 14.979eV) occ=1.000 0.5503306E+00 ( 14.975eV) occ=1.000 0.5448251E+00 ( 14.826eV) occ=1.000 0.5335606E+00 ( 14.519eV) occ=1.000 0.5269304E+00 ( 14.339eV) occ=1.000 0.5108943E+00 ( 13.902eV) occ=1.000 0.4967038E+00 ( 13.516eV) occ=1.000 0.4910423E+00 ( 13.362eV) occ=1.000 0.4908791E+00 ( 13.358eV) occ=1.000 0.4833304E+00 ( 13.152eV) occ=1.000 0.4647887E+00 ( 12.648eV) occ=1.000 0.4647113E+00 ( 12.646eV) occ=1.000 0.4602584E+00 ( 12.524eV) occ=1.000 0.4541765E+00 ( 12.359eV) occ=1.000 0.4324135E+00 ( 11.767eV) occ=1.000 0.4323381E+00 ( 11.765eV) occ=1.000 0.3409595E+00 ( 9.278eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.320 0.320 0.320> orbital energies: 0.6563683E+00 ( 17.861eV) occ=0.000 0.6563581E+00 ( 17.861eV) occ=0.000 0.6563179E+00 ( 17.859eV) occ=0.000 0.5791451E+00 ( 15.759eV) occ=0.420 0.5790455E+00 ( 15.757eV) occ=0.422 0.5788439E+00 ( 15.751eV) occ=0.425 0.5639056E+00 ( 15.345eV) occ=1.000 0.5639052E+00 ( 15.345eV) occ=1.000 0.5208587E+00 ( 14.173eV) occ=1.000 0.5207655E+00 ( 14.171eV) occ=1.000 0.5205865E+00 ( 14.166eV) occ=1.000 0.5101100E+00 ( 13.881eV) occ=1.000 0.5101077E+00 ( 13.881eV) occ=1.000 0.5066323E+00 ( 13.786eV) occ=1.000 0.5064083E+00 ( 13.780eV) occ=1.000 0.5062962E+00 ( 13.777eV) occ=1.000 0.5002914E+00 ( 13.614eV) occ=1.000 0.4831501E+00 ( 13.147eV) occ=1.000 0.4830780E+00 ( 13.145eV) occ=1.000 0.4828907E+00 ( 13.140eV) occ=1.000 0.4270375E+00 ( 11.620eV) occ=1.000 0.4269946E+00 ( 11.619eV) occ=1.000 0.4269249E+00 ( 11.617eV) occ=1.000 0.3738913E+00 ( 10.174eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.320 0.000 0.320> orbital energies: 0.7742848E+00 ( 21.070eV) occ=0.000 0.6429136E+00 ( 17.495eV) occ=0.000 0.6427727E+00 ( 17.491eV) occ=0.000 0.5727055E+00 ( 15.584eV) occ=0.998 0.5667588E+00 ( 15.422eV) occ=1.000 0.5597755E+00 ( 15.232eV) occ=1.000 0.5596445E+00 ( 15.229eV) occ=1.000 0.5504290E+00 ( 14.978eV) occ=1.000 0.5503590E+00 ( 14.976eV) occ=1.000 0.5448259E+00 ( 14.826eV) occ=1.000 0.5335612E+00 ( 14.519eV) occ=1.000 0.5269293E+00 ( 14.339eV) occ=1.000 0.5108956E+00 ( 13.902eV) occ=1.000 0.4967029E+00 ( 13.516eV) occ=1.000 0.4910388E+00 ( 13.362eV) occ=1.000 0.4908814E+00 ( 13.358eV) occ=1.000 0.4833301E+00 ( 13.152eV) occ=1.000 0.4647982E+00 ( 12.648eV) occ=1.000 0.4647017E+00 ( 12.645eV) occ=1.000 0.4602585E+00 ( 12.524eV) occ=1.000 0.4541781E+00 ( 12.359eV) occ=1.000 0.4323765E+00 ( 11.766eV) occ=1.000 0.4323735E+00 ( 11.766eV) occ=1.000 0.3409604E+00 ( 9.278eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.320> orbital energies: 0.7945374E+00 ( 21.621eV) occ=0.000 0.7945365E+00 ( 21.621eV) occ=0.000 0.5851641E+00 ( 15.923eV) occ=0.002 0.5846122E+00 ( 15.908eV) occ=0.002 0.5708523E+00 ( 15.534eV) occ=1.000 0.5596906E+00 ( 15.230eV) occ=1.000 0.5596893E+00 ( 15.230eV) occ=1.000 0.5565665E+00 ( 15.145eV) occ=1.000 0.5565506E+00 ( 15.145eV) occ=1.000 0.5561606E+00 ( 15.134eV) occ=1.000 0.5462304E+00 ( 14.864eV) occ=1.000 0.5329736E+00 ( 14.503eV) occ=1.000 0.5211546E+00 ( 14.181eV) occ=1.000 0.5211517E+00 ( 14.181eV) occ=1.000 0.5127394E+00 ( 13.952eV) occ=1.000 0.5127381E+00 ( 13.952eV) occ=1.000 0.4866959E+00 ( 13.244eV) occ=1.000 0.4541901E+00 ( 12.359eV) occ=1.000 0.4541894E+00 ( 12.359eV) occ=1.000 0.4515974E+00 ( 12.289eV) occ=1.000 0.4373941E+00 ( 11.902eV) occ=1.000 0.4370596E+00 ( 11.893eV) occ=1.000 0.4000036E+00 ( 10.885eV) occ=1.000 0.2914229E+00 ( 7.930eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.320 0.000 -0.320> orbital energies: 0.7742826E+00 ( 21.069eV) occ=0.000 0.6429145E+00 ( 17.495eV) occ=0.000 0.6427735E+00 ( 17.491eV) occ=0.000 0.5727056E+00 ( 15.584eV) occ=0.998 0.5667589E+00 ( 15.422eV) occ=1.000 0.5597754E+00 ( 15.232eV) occ=1.000 0.5596444E+00 ( 15.229eV) occ=1.000 0.5504287E+00 ( 14.978eV) occ=1.000 0.5503587E+00 ( 14.976eV) occ=1.000 0.5448265E+00 ( 14.826eV) occ=1.000 0.5335618E+00 ( 14.519eV) occ=1.000 0.5269297E+00 ( 14.339eV) occ=1.000 0.5108947E+00 ( 13.902eV) occ=1.000 0.4967033E+00 ( 13.516eV) occ=1.000 0.4910392E+00 ( 13.362eV) occ=1.000 0.4908819E+00 ( 13.358eV) occ=1.000 0.4833300E+00 ( 13.152eV) occ=1.000 0.4647981E+00 ( 12.648eV) occ=1.000 0.4647015E+00 ( 12.645eV) occ=1.000 0.4602582E+00 ( 12.524eV) occ=1.000 0.4541774E+00 ( 12.359eV) occ=1.000 0.4323769E+00 ( 11.766eV) occ=1.000 0.4323740E+00 ( 11.766eV) occ=1.000 0.3409598E+00 ( 9.278eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.320 -0.320 0.320> orbital energies: 0.6563676E+00 ( 17.861eV) occ=0.000 0.6563583E+00 ( 17.861eV) occ=0.000 0.6563174E+00 ( 17.859eV) occ=0.000 0.5791447E+00 ( 15.759eV) occ=0.420 0.5790449E+00 ( 15.757eV) occ=0.423 0.5788435E+00 ( 15.751eV) occ=0.425 0.5639054E+00 ( 15.345eV) occ=1.000 0.5639046E+00 ( 15.345eV) occ=1.000 0.5208573E+00 ( 14.173eV) occ=1.000 0.5207647E+00 ( 14.171eV) occ=1.000 0.5205852E+00 ( 14.166eV) occ=1.000 0.5101114E+00 ( 13.881eV) occ=1.000 0.5101067E+00 ( 13.881eV) occ=1.000 0.5066323E+00 ( 13.786eV) occ=1.000 0.5064075E+00 ( 13.780eV) occ=1.000 0.5062964E+00 ( 13.777eV) occ=1.000 0.5002925E+00 ( 13.614eV) occ=1.000 0.4831506E+00 ( 13.147eV) occ=1.000 0.4830782E+00 ( 13.145eV) occ=1.000 0.4828911E+00 ( 13.140eV) occ=1.000 0.4270379E+00 ( 11.620eV) occ=1.000 0.4269945E+00 ( 11.619eV) occ=1.000 0.4269253E+00 ( 11.617eV) occ=1.000 0.3738927E+00 ( 10.174eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.320 -0.320> orbital energies: 0.7742857E+00 ( 21.070eV) occ=0.000 0.6429045E+00 ( 17.494eV) occ=0.000 0.6427796E+00 ( 17.491eV) occ=0.000 0.5727056E+00 ( 15.584eV) occ=0.998 0.5667588E+00 ( 15.422eV) occ=1.000 0.5597586E+00 ( 15.232eV) occ=1.000 0.5596625E+00 ( 15.229eV) occ=1.000 0.5504576E+00 ( 14.979eV) occ=1.000 0.5503312E+00 ( 14.975eV) occ=1.000 0.5448237E+00 ( 14.826eV) occ=1.000 0.5335594E+00 ( 14.519eV) occ=1.000 0.5269294E+00 ( 14.339eV) occ=1.000 0.5108964E+00 ( 13.902eV) occ=1.000 0.4967030E+00 ( 13.516eV) occ=1.000 0.4910411E+00 ( 13.362eV) occ=1.000 0.4908778E+00 ( 13.358eV) occ=1.000 0.4833306E+00 ( 13.152eV) occ=1.000 0.4647891E+00 ( 12.648eV) occ=1.000 0.4647118E+00 ( 12.646eV) occ=1.000 0.4602592E+00 ( 12.524eV) occ=1.000 0.4541781E+00 ( 12.359eV) occ=1.000 0.4324125E+00 ( 11.767eV) occ=1.000 0.4323372E+00 ( 11.765eV) occ=1.000 0.3409609E+00 ( 9.278eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.320 0.320 -0.320> orbital energies: 0.6563684E+00 ( 17.861eV) occ=0.000 0.6563592E+00 ( 17.861eV) occ=0.000 0.6563176E+00 ( 17.859eV) occ=0.000 0.5791457E+00 ( 15.759eV) occ=0.420 0.5790456E+00 ( 15.757eV) occ=0.422 0.5788446E+00 ( 15.751eV) occ=0.424 0.5639067E+00 ( 15.345eV) occ=1.000 0.5639048E+00 ( 15.345eV) occ=1.000 0.5208589E+00 ( 14.173eV) occ=1.000 0.5207678E+00 ( 14.171eV) occ=1.000 0.5205870E+00 ( 14.166eV) occ=1.000 0.5101144E+00 ( 13.881eV) occ=1.000 0.5101032E+00 ( 13.881eV) occ=1.000 0.5066332E+00 ( 13.786eV) occ=1.000 0.5064063E+00 ( 13.780eV) occ=1.000 0.5062977E+00 ( 13.777eV) occ=1.000 0.5002903E+00 ( 13.614eV) occ=1.000 0.4831502E+00 ( 13.147eV) occ=1.000 0.4830771E+00 ( 13.145eV) occ=1.000 0.4828905E+00 ( 13.140eV) occ=1.000 0.4270380E+00 ( 11.620eV) occ=1.000 0.4269934E+00 ( 11.619eV) occ=1.000 0.4269252E+00 ( 11.617eV) occ=1.000 0.3738901E+00 ( 10.174eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.320 0.320 0.000> orbital energies: 0.7742928E+00 ( 21.070eV) occ=0.000 0.6430098E+00 ( 17.497eV) occ=0.000 0.6426977E+00 ( 17.489eV) occ=0.000 0.5727039E+00 ( 15.584eV) occ=0.998 0.5667593E+00 ( 15.422eV) occ=1.000 0.5598493E+00 ( 15.234eV) occ=1.000 0.5595708E+00 ( 15.227eV) occ=1.000 0.5504724E+00 ( 14.979eV) occ=1.000 0.5503096E+00 ( 14.975eV) occ=1.000 0.5448394E+00 ( 14.826eV) occ=1.000 0.5335641E+00 ( 14.519eV) occ=1.000 0.5269330E+00 ( 14.339eV) occ=1.000 0.5108890E+00 ( 13.902eV) occ=1.000 0.4966994E+00 ( 13.516eV) occ=1.000 0.4911399E+00 ( 13.365eV) occ=1.000 0.4907835E+00 ( 13.355eV) occ=1.000 0.4833259E+00 ( 13.152eV) occ=1.000 0.4648532E+00 ( 12.649eV) occ=1.000 0.4646414E+00 ( 12.644eV) occ=1.000 0.4602607E+00 ( 12.524eV) occ=1.000 0.4541753E+00 ( 12.359eV) occ=1.000 0.4323894E+00 ( 11.766eV) occ=1.000 0.4323716E+00 ( 11.766eV) occ=1.000 0.3409619E+00 ( 9.278eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.320 0.000> orbital energies: 0.7945458E+00 ( 21.621eV) occ=0.000 0.7945171E+00 ( 21.620eV) occ=0.000 0.5850063E+00 ( 15.919eV) occ=0.002 0.5847622E+00 ( 15.912eV) occ=0.002 0.5708460E+00 ( 15.534eV) occ=1.000 0.5596884E+00 ( 15.230eV) occ=1.000 0.5596861E+00 ( 15.230eV) occ=1.000 0.5565866E+00 ( 15.146eV) occ=1.000 0.5564541E+00 ( 15.142eV) occ=1.000 0.5562437E+00 ( 15.136eV) occ=1.000 0.5462411E+00 ( 14.864eV) occ=1.000 0.5329809E+00 ( 14.503eV) occ=1.000 0.5211575E+00 ( 14.182eV) occ=1.000 0.5211479E+00 ( 14.181eV) occ=1.000 0.5127390E+00 ( 13.952eV) occ=1.000 0.5127274E+00 ( 13.952eV) occ=1.000 0.4867002E+00 ( 13.244eV) occ=1.000 0.4541907E+00 ( 12.359eV) occ=1.000 0.4541871E+00 ( 12.359eV) occ=1.000 0.4515997E+00 ( 12.289eV) occ=1.000 0.4372973E+00 ( 11.900eV) occ=1.000 0.4371596E+00 ( 11.896eV) occ=1.000 0.4000096E+00 ( 10.885eV) occ=1.000 0.2914268E+00 ( 7.930eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.320 -0.320 0.000> orbital energies: 0.7743047E+00 ( 21.070eV) occ=0.000 0.6430054E+00 ( 17.497eV) occ=0.000 0.6426932E+00 ( 17.489eV) occ=0.000 0.5727035E+00 ( 15.584eV) occ=0.998 0.5667591E+00 ( 15.422eV) occ=1.000 0.5598500E+00 ( 15.234eV) occ=1.000 0.5595716E+00 ( 15.227eV) occ=1.000 0.5504740E+00 ( 14.979eV) occ=1.000 0.5503111E+00 ( 14.975eV) occ=1.000 0.5448361E+00 ( 14.826eV) occ=1.000 0.5335613E+00 ( 14.519eV) occ=1.000 0.5269307E+00 ( 14.339eV) occ=1.000 0.5108937E+00 ( 13.902eV) occ=1.000 0.4966976E+00 ( 13.516eV) occ=1.000 0.4911371E+00 ( 13.365eV) occ=1.000 0.4907808E+00 ( 13.355eV) occ=1.000 0.4833265E+00 ( 13.152eV) occ=1.000 0.4648542E+00 ( 12.649eV) occ=1.000 0.4646423E+00 ( 12.644eV) occ=1.000 0.4602625E+00 ( 12.524eV) occ=1.000 0.4541787E+00 ( 12.359eV) occ=1.000 0.4323872E+00 ( 11.766eV) occ=1.000 0.4323695E+00 ( 11.765eV) occ=1.000 0.3409649E+00 ( 9.278eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.320 0.000 0.000> orbital energies: 0.7945452E+00 ( 21.621eV) occ=0.000 0.7945174E+00 ( 21.620eV) occ=0.000 0.5850094E+00 ( 15.919eV) occ=0.002 0.5847576E+00 ( 15.912eV) occ=0.002 0.5708451E+00 ( 15.534eV) occ=1.000 0.5596882E+00 ( 15.230eV) occ=1.000 0.5596865E+00 ( 15.230eV) occ=1.000 0.5565861E+00 ( 15.146eV) occ=1.000 0.5564080E+00 ( 15.141eV) occ=1.000 0.5562909E+00 ( 15.138eV) occ=1.000 0.5462424E+00 ( 14.864eV) occ=1.000 0.5329828E+00 ( 14.503eV) occ=1.000 0.5211581E+00 ( 14.182eV) occ=1.000 0.5211485E+00 ( 14.181eV) occ=1.000 0.5127383E+00 ( 13.952eV) occ=1.000 0.5127280E+00 ( 13.952eV) occ=1.000 0.4866998E+00 ( 13.244eV) occ=1.000 0.4541906E+00 ( 12.359eV) occ=1.000 0.4541878E+00 ( 12.359eV) occ=1.000 0.4515990E+00 ( 12.289eV) occ=1.000 0.4373330E+00 ( 11.901eV) occ=1.000 0.4371225E+00 ( 11.895eV) occ=1.000 0.4000099E+00 ( 10.885eV) occ=1.000 0.2914268E+00 ( 7.930eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6733610E+00 ( 18.323eV) occ=0.000 0.6733604E+00 ( 18.323eV) occ=0.000 0.6733282E+00 ( 18.322eV) occ=0.000 0.5851354E+00 ( 15.922eV) occ=0.002 0.5849807E+00 ( 15.918eV) occ=0.002 0.5849777E+00 ( 15.918eV) occ=0.002 0.5847335E+00 ( 15.912eV) occ=0.002 0.5847289E+00 ( 15.911eV) occ=0.002 0.5845834E+00 ( 15.907eV) occ=0.002 0.5783382E+00 ( 15.738eV) occ=0.617 0.5782287E+00 ( 15.735eV) occ=0.620 0.5780569E+00 ( 15.730eV) occ=0.623 0.5495902E+00 ( 14.955eV) occ=1.000 0.5495816E+00 ( 14.955eV) occ=1.000 0.5056538E+00 ( 13.760eV) occ=1.000 0.5056502E+00 ( 13.760eV) occ=1.000 0.5056445E+00 ( 13.759eV) occ=1.000 0.4352829E+00 ( 11.845eV) occ=1.000 0.4352822E+00 ( 11.845eV) occ=1.000 0.4352815E+00 ( 11.845eV) occ=1.000 0.4133404E+00 ( 11.248eV) occ=1.000 0.4132592E+00 ( 11.245eV) occ=1.000 0.4130557E+00 ( 11.240eV) occ=1.000 0.2352278E+00 ( 6.401eV) occ=1.000 Total BAND energy : -0.1713653045E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00002 -3.27737 -3.27748 ) - fixed 3 Ni ( -3.27735 -0.00003 -3.27747 ) - fixed 4 Ni ( -3.27738 -3.27738 -0.00001 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: Ni.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2980 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.64532 0.00009 -0.00002 ) ( 0.00009 -15.64532 0.00004 ) ( -0.00002 0.00004 -15.64467 ) =================================================== |S| = 0.27098E+02 pressure = -.156E+02 au = -.460E+04 Mbar = -.460E+06 GPa = -.454E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.20099 0.00004 -0.00001 ) ( 0.00004 -1.20099 0.00002 ) ( -0.00001 0.00002 -1.20093 ) =================================================== |S| = 0.20801E+01 pressure = -.120E+01 au = -.353E+03 Mbar = -.353E+05 GPa = -.349E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.81133 -0.00002 0.00000 ) ( -0.00002 -8.81133 -0.00001 ) ( 0.00000 -0.00001 -8.81105 ) =================================================== |S| = 0.15262E+02 pressure = -.881E+01 au = -.259E+04 Mbar = -.259E+06 GPa = -.256E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.55203 -0.00010 0.00002 ) ( -0.00010 16.55204 -0.00004 ) ( 0.00002 -0.00004 16.55137 ) =================================================== |S| = 0.28669E+02 pressure = 0.166E+02 au = 0.487E+04 Mbar = 0.487E+06 GPa = 0.481E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.10839 0.00003 -0.00001 ) ( 0.00003 -4.10839 0.00001 ) ( -0.00001 0.00001 -4.10824 ) =================================================== |S| = 0.71158E+01 pressure = -.411E+01 au = -.121E+04 Mbar = -.121E+06 GPa = -.119E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.09970 -0.00004 0.00001 ) ( -0.00004 6.09970 -0.00002 ) ( 0.00001 -0.00002 6.09947 ) =================================================== |S| = 0.10565E+02 pressure = 0.610E+01 au = 0.179E+04 Mbar = 0.179E+06 GPa = 0.177E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.99131 -0.00001 0.00000 ) ( -0.00001 1.99131 -0.00001 ) ( 0.00000 -0.00001 1.99124 ) =================================================== |S| = 0.34490E+01 pressure = 0.199E+01 au = 0.586E+03 Mbar = 0.586E+05 GPa = 0.578E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 7.11414 0.00001 0.00000 ) ( 0.00001 7.11413 0.00001 ) ( 0.00000 0.00001 7.11391 ) =================================================== |S| = 0.12322E+02 pressure = 0.711E+01 au = 0.209E+04 Mbar = 0.209E+06 GPa = 0.207E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00016 0.00000 0.00000 ) ( 0.00000 -0.00015 0.00000 ) ( 0.00000 0.00000 -0.00013 ) =================================================== |S| = 0.25587E-03 pressure = -.147E-03 au = -.433E-01 Mbar = -.433E+01 GPa = -.428E+05 atm dE/da = -0.00016 dE/db = -0.00015 dE/dc = -0.00013 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.59552E-05 pressure = 0.343E-05 au = 0.101E-02 Mbar = 0.101E+00 GPa = 0.995E+03 atm Writing Crystallographic Information File:./perm/nickel333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.827754E+01 main loop : 0.521490E+02 epilogue : 0.205324E+01 total : 0.624798E+02 cputime/step: 0.237041E+01 ( 22 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.193806E+02 0.880937E+00 dot products : 0.607840E+01 0.276291E+00 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.870720E+00 0.395782E-01 local pseudopotentials : 0.736690E-02 0.334859E-03 non-local pseudopotentials : 0.119523E+02 0.543285E+00 hartree potentials : 0.886941E-02 0.403155E-03 ion-ion interaction : 0.399680E-01 0.181673E-02 structure factors : 0.726230E+00 0.330104E-01 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.329340E+01 0.149700E+00 queue fft : 0.591176E+01 0.268716E+00 queue fft (serial) : 0.258176E+01 0.117353E+00 queue fft (message passing): 0.300745E+01 0.136702E+00 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 Sun Sep 12 18:58:35 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -171.36530447 -1.6D-03 0.00016 0.00006 0.02785 0.07378 455.9 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 18:58:35 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.556 0.000 0.000 > a2=< 0.000 6.556 0.000 > a3=< 0.000 0.000 6.556 > reciprocal: b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > lattice: a= 6.556 b= 6.556 c= 6.556 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 281.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.319 0.319 0.319> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.319 0.319> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.319 0.319 0.319> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.319 0.000 0.319> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.319> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.319 0.000 -0.319> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.319 -0.319 0.319> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.319 -0.319> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.319 0.319 -0.319> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.319 0.319 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.319 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.319 -0.319 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.319 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13397 waves 13397 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4729 waves 4729 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 18:58:42 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713615454E+03 0.30250E-02 0.19614E-04 0.29267E-03 2 -0.1713641141E+03 -0.25688E-02 0.18625E-05 0.31672E-04 3 -0.1713644476E+03 -0.33347E-03 0.53667E-06 0.19522E-04 4 -0.1713644927E+03 -0.45081E-04 0.23807E-05 0.20493E-04 5 -0.1713645457E+03 -0.53014E-04 0.41750E-06 0.68985E-05 6 -0.1713645514E+03 -0.57414E-05 0.13551E-06 0.86708E-05 7 -0.1713645802E+03 -0.28739E-04 0.11673E-05 0.51772E-05 8 -0.1713645450E+03 0.35207E-04 0.59739E-06 0.65411E-05 9 -0.1713645888E+03 -0.43791E-04 0.11832E-06 0.34488E-05 10 -0.1713645944E+03 -0.55987E-05 0.31280E-07 0.13042E-05 11 -0.1713646011E+03 -0.67641E-05 0.96090E-08 0.11187E-05 12 -0.1713646049E+03 -0.37336E-05 0.66372E-07 0.59828E-06 13 -0.1713645981E+03 0.68026E-05 0.80157E-07 0.84619E-06 14 -0.1713646045E+03 -0.64174E-05 0.17289E-07 0.56636E-06 15 -0.1713646062E+03 -0.16867E-05 0.51763E-07 0.23190E-06 16 -0.1713646025E+03 0.36860E-05 0.42272E-07 0.43660E-06 17 -0.1713646060E+03 -0.34900E-05 0.73276E-08 0.21116E-06 18 -0.1713646067E+03 -0.67974E-06 0.17550E-07 0.85462E-07 19 -0.1713646048E+03 0.18643E-05 0.21669E-07 0.21571E-06 20 -0.1713646066E+03 -0.18075E-05 0.33152E-08 0.91724E-07 21 -0.1713646069E+03 -0.28109E-06 0.98233E-08 0.39851E-07 22 -0.1713646060E+03 0.83454E-06 0.96817E-08 0.97426E-07 23 -0.1713646069E+03 -0.82630E-06 0.14258E-08 0.39747E-07 24 -0.1713646070E+03 -0.15976E-06 0.30776E-08 0.16538E-07 25 -0.1713646070E+03 0.77669E-09 0.51769E-09 0.80652E-08 26 -0.1713646071E+03 -0.55012E-07 0.12725E-09 0.70694E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 18:59:41 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713653048E+03 ( -0.42841E+02/ion) total orbital energy: 0.1986297477E+02 ( 0.82762E+00/electron) hartree energy : 0.2362299617E+02 ( 0.98429E+00/electron) exc-corr energy : -0.6522094064E+02 ( -0.27175E+01/electron) ion-ion energy : -0.1398696610E+03 ( -0.34967E+02/ion) smearing energy : -0.6977056214E-03 ( -0.29071E-04/electron) K.S. kinetic energy : 0.1538165344E+03 ( 0.64090E+01/electron) K.S. V_l energy : 0.3495756679E+01 ( 0.14566E+00/electron) K.S. V_nl energy : -0.1594106429E+03 ( -0.66421E+01/electron) K.S. V_Hart energy : 0.4724599234E+02 ( 0.19686E+01/electron) K.S. V_xc energy : -0.3748600777E+02 ( -0.15619E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9501897973E+00 Fermi energy = 0.5781877E+00 ( 15.733eV) Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.319 0.319 0.319> orbital energies: 0.6558794E+00 ( 17.848eV) occ=0.000 0.6558598E+00 ( 17.847eV) occ=0.000 0.6558561E+00 ( 17.847eV) occ=0.000 0.5785547E+00 ( 15.743eV) occ=0.420 0.5784964E+00 ( 15.742eV) occ=0.422 0.5784533E+00 ( 15.741eV) occ=0.424 0.5634103E+00 ( 15.331eV) occ=1.000 0.5634098E+00 ( 15.331eV) occ=1.000 0.5203350E+00 ( 14.159eV) occ=1.000 0.5202809E+00 ( 14.158eV) occ=1.000 0.5202448E+00 ( 14.157eV) occ=1.000 0.5096707E+00 ( 13.869eV) occ=1.000 0.5096598E+00 ( 13.869eV) occ=1.000 0.5060782E+00 ( 13.771eV) occ=1.000 0.5060309E+00 ( 13.770eV) occ=1.000 0.5059661E+00 ( 13.768eV) occ=1.000 0.4998988E+00 ( 13.603eV) occ=1.000 0.4826936E+00 ( 13.135eV) occ=1.000 0.4826487E+00 ( 13.134eV) occ=1.000 0.4825933E+00 ( 13.132eV) occ=1.000 0.4266485E+00 ( 11.610eV) occ=1.000 0.4266259E+00 ( 11.609eV) occ=1.000 0.4266106E+00 ( 11.609eV) occ=1.000 0.3735767E+00 ( 10.166eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.319 0.319> orbital energies: 0.7737573E+00 ( 21.055eV) occ=0.000 0.6423843E+00 ( 17.480eV) occ=0.000 0.6422836E+00 ( 17.478eV) occ=0.000 0.5722049E+00 ( 15.571eV) occ=0.997 0.5662571E+00 ( 15.409eV) occ=1.000 0.5592653E+00 ( 15.219eV) occ=1.000 0.5591747E+00 ( 15.216eV) occ=1.000 0.5499400E+00 ( 14.965eV) occ=1.000 0.5498882E+00 ( 14.963eV) occ=1.000 0.5443606E+00 ( 14.813eV) occ=1.000 0.5331015E+00 ( 14.507eV) occ=1.000 0.5264698E+00 ( 14.326eV) occ=1.000 0.5104540E+00 ( 13.890eV) occ=1.000 0.4962881E+00 ( 13.505eV) occ=1.000 0.4906018E+00 ( 13.350eV) occ=1.000 0.4904877E+00 ( 13.347eV) occ=1.000 0.4829160E+00 ( 13.141eV) occ=1.000 0.4643906E+00 ( 12.637eV) occ=1.000 0.4643216E+00 ( 12.635eV) occ=1.000 0.4598880E+00 ( 12.514eV) occ=1.000 0.4537923E+00 ( 12.348eV) occ=1.000 0.4320366E+00 ( 11.756eV) occ=1.000 0.4320318E+00 ( 11.756eV) occ=1.000 0.3406649E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.319 0.319 0.319> orbital energies: 0.6558783E+00 ( 17.847eV) occ=0.000 0.6558595E+00 ( 17.847eV) occ=0.000 0.6558562E+00 ( 17.847eV) occ=0.000 0.5785540E+00 ( 15.743eV) occ=0.420 0.5784958E+00 ( 15.742eV) occ=0.422 0.5784527E+00 ( 15.741eV) occ=0.424 0.5634102E+00 ( 15.331eV) occ=1.000 0.5634088E+00 ( 15.331eV) occ=1.000 0.5203334E+00 ( 14.159eV) occ=1.000 0.5202794E+00 ( 14.158eV) occ=1.000 0.5202432E+00 ( 14.157eV) occ=1.000 0.5096668E+00 ( 13.869eV) occ=1.000 0.5096642E+00 ( 13.869eV) occ=1.000 0.5060778E+00 ( 13.771eV) occ=1.000 0.5060306E+00 ( 13.770eV) occ=1.000 0.5059658E+00 ( 13.768eV) occ=1.000 0.4999003E+00 ( 13.603eV) occ=1.000 0.4826939E+00 ( 13.135eV) occ=1.000 0.4826497E+00 ( 13.134eV) occ=1.000 0.4825937E+00 ( 13.132eV) occ=1.000 0.4266488E+00 ( 11.610eV) occ=1.000 0.4266261E+00 ( 11.609eV) occ=1.000 0.4266110E+00 ( 11.609eV) occ=1.000 0.3735786E+00 ( 10.166eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.319 0.000 0.319> orbital energies: 0.7737605E+00 ( 21.055eV) occ=0.000 0.6423384E+00 ( 17.479eV) occ=0.000 0.6423267E+00 ( 17.479eV) occ=0.000 0.5722049E+00 ( 15.571eV) occ=0.997 0.5662573E+00 ( 15.409eV) occ=1.000 0.5592259E+00 ( 15.217eV) occ=1.000 0.5592145E+00 ( 15.217eV) occ=1.000 0.5499191E+00 ( 14.964eV) occ=1.000 0.5499107E+00 ( 14.964eV) occ=1.000 0.5443580E+00 ( 14.813eV) occ=1.000 0.5331007E+00 ( 14.507eV) occ=1.000 0.5264695E+00 ( 14.326eV) occ=1.000 0.5104552E+00 ( 13.890eV) occ=1.000 0.4962873E+00 ( 13.505eV) occ=1.000 0.4905478E+00 ( 13.349eV) occ=1.000 0.4905399E+00 ( 13.348eV) occ=1.000 0.4829166E+00 ( 13.141eV) occ=1.000 0.4643602E+00 ( 12.636eV) occ=1.000 0.4643526E+00 ( 12.636eV) occ=1.000 0.4598886E+00 ( 12.514eV) occ=1.000 0.4537932E+00 ( 12.348eV) occ=1.000 0.4320418E+00 ( 11.757eV) occ=1.000 0.4320253E+00 ( 11.756eV) occ=1.000 0.3406658E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.319> orbital energies: 0.7940330E+00 ( 21.607eV) occ=0.000 0.7940327E+00 ( 21.607eV) occ=0.000 0.5844376E+00 ( 15.903eV) occ=0.002 0.5843040E+00 ( 15.900eV) occ=0.002 0.5703445E+00 ( 15.520eV) occ=1.000 0.5591988E+00 ( 15.217eV) occ=1.000 0.5591977E+00 ( 15.217eV) occ=1.000 0.5560738E+00 ( 15.132eV) occ=1.000 0.5559044E+00 ( 15.127eV) occ=1.000 0.5558459E+00 ( 15.125eV) occ=1.000 0.5458052E+00 ( 14.852eV) occ=1.000 0.5325158E+00 ( 14.491eV) occ=1.000 0.5207012E+00 ( 14.169eV) occ=1.000 0.5206981E+00 ( 14.169eV) occ=1.000 0.5123111E+00 ( 13.941eV) occ=1.000 0.5123104E+00 ( 13.941eV) occ=1.000 0.4862744E+00 ( 13.232eV) occ=1.000 0.4538056E+00 ( 12.349eV) occ=1.000 0.4538054E+00 ( 12.349eV) occ=1.000 0.4512127E+00 ( 12.278eV) occ=1.000 0.4369242E+00 ( 11.889eV) occ=1.000 0.4368149E+00 ( 11.886eV) occ=1.000 0.3996831E+00 ( 10.876eV) occ=1.000 0.2911479E+00 ( 7.923eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.319 0.000 -0.319> orbital energies: 0.7737580E+00 ( 21.055eV) occ=0.000 0.6423394E+00 ( 17.479eV) occ=0.000 0.6423276E+00 ( 17.479eV) occ=0.000 0.5722050E+00 ( 15.571eV) occ=0.997 0.5662573E+00 ( 15.409eV) occ=1.000 0.5592258E+00 ( 15.217eV) occ=1.000 0.5592144E+00 ( 15.217eV) occ=1.000 0.5499187E+00 ( 14.964eV) occ=1.000 0.5499104E+00 ( 14.964eV) occ=1.000 0.5443587E+00 ( 14.813eV) occ=1.000 0.5331013E+00 ( 14.507eV) occ=1.000 0.5264699E+00 ( 14.326eV) occ=1.000 0.5104542E+00 ( 13.890eV) occ=1.000 0.4962877E+00 ( 13.505eV) occ=1.000 0.4905484E+00 ( 13.349eV) occ=1.000 0.4905405E+00 ( 13.348eV) occ=1.000 0.4829165E+00 ( 13.141eV) occ=1.000 0.4643600E+00 ( 12.636eV) occ=1.000 0.4643524E+00 ( 12.636eV) occ=1.000 0.4598883E+00 ( 12.514eV) occ=1.000 0.4537925E+00 ( 12.348eV) occ=1.000 0.4320423E+00 ( 11.757eV) occ=1.000 0.4320257E+00 ( 11.756eV) occ=1.000 0.3406651E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.319 -0.319 0.319> orbital energies: 0.6558781E+00 ( 17.847eV) occ=0.000 0.6558587E+00 ( 17.847eV) occ=0.000 0.6558564E+00 ( 17.847eV) occ=0.000 0.5785536E+00 ( 15.743eV) occ=0.420 0.5784954E+00 ( 15.742eV) occ=0.422 0.5784523E+00 ( 15.741eV) occ=0.425 0.5634096E+00 ( 15.331eV) occ=1.000 0.5634086E+00 ( 15.331eV) occ=1.000 0.5203324E+00 ( 14.159eV) occ=1.000 0.5202782E+00 ( 14.158eV) occ=1.000 0.5202423E+00 ( 14.157eV) occ=1.000 0.5096680E+00 ( 13.869eV) occ=1.000 0.5096634E+00 ( 13.869eV) occ=1.000 0.5060775E+00 ( 13.771eV) occ=1.000 0.5060306E+00 ( 13.770eV) occ=1.000 0.5059655E+00 ( 13.768eV) occ=1.000 0.4999013E+00 ( 13.603eV) occ=1.000 0.4826943E+00 ( 13.135eV) occ=1.000 0.4826500E+00 ( 13.134eV) occ=1.000 0.4825941E+00 ( 13.132eV) occ=1.000 0.4266490E+00 ( 11.610eV) occ=1.000 0.4266265E+00 ( 11.609eV) occ=1.000 0.4266111E+00 ( 11.609eV) occ=1.000 0.3735799E+00 ( 10.166eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.319 -0.319> orbital energies: 0.7737616E+00 ( 21.055eV) occ=0.000 0.6423828E+00 ( 17.480eV) occ=0.000 0.6422820E+00 ( 17.478eV) occ=0.000 0.5722047E+00 ( 15.571eV) occ=0.997 0.5662571E+00 ( 15.409eV) occ=1.000 0.5592655E+00 ( 15.219eV) occ=1.000 0.5591750E+00 ( 15.216eV) occ=1.000 0.5499405E+00 ( 14.965eV) occ=1.000 0.5498888E+00 ( 14.963eV) occ=1.000 0.5443594E+00 ( 14.813eV) occ=1.000 0.5331004E+00 ( 14.507eV) occ=1.000 0.5264690E+00 ( 14.326eV) occ=1.000 0.5104557E+00 ( 13.890eV) occ=1.000 0.4962874E+00 ( 13.505eV) occ=1.000 0.4906007E+00 ( 13.350eV) occ=1.000 0.4904867E+00 ( 13.347eV) occ=1.000 0.4829162E+00 ( 13.141eV) occ=1.000 0.4643910E+00 ( 12.637eV) occ=1.000 0.4643219E+00 ( 12.635eV) occ=1.000 0.4598886E+00 ( 12.514eV) occ=1.000 0.4537936E+00 ( 12.348eV) occ=1.000 0.4320358E+00 ( 11.756eV) occ=1.000 0.4320310E+00 ( 11.756eV) occ=1.000 0.3406660E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.319 0.319 -0.319> orbital energies: 0.6558795E+00 ( 17.848eV) occ=0.000 0.6558594E+00 ( 17.847eV) occ=0.000 0.6558563E+00 ( 17.847eV) occ=0.000 0.5785546E+00 ( 15.743eV) occ=0.420 0.5784964E+00 ( 15.742eV) occ=0.422 0.5784532E+00 ( 15.741eV) occ=0.424 0.5634100E+00 ( 15.331eV) occ=1.000 0.5634098E+00 ( 15.331eV) occ=1.000 0.5203349E+00 ( 14.159eV) occ=1.000 0.5202801E+00 ( 14.158eV) occ=1.000 0.5202448E+00 ( 14.157eV) occ=1.000 0.5096711E+00 ( 13.869eV) occ=1.000 0.5096596E+00 ( 13.869eV) occ=1.000 0.5060776E+00 ( 13.771eV) occ=1.000 0.5060316E+00 ( 13.770eV) occ=1.000 0.5059658E+00 ( 13.768eV) occ=1.000 0.4998990E+00 ( 13.603eV) occ=1.000 0.4826936E+00 ( 13.135eV) occ=1.000 0.4826490E+00 ( 13.134eV) occ=1.000 0.4825933E+00 ( 13.132eV) occ=1.000 0.4266485E+00 ( 11.610eV) occ=1.000 0.4266264E+00 ( 11.609eV) occ=1.000 0.4266104E+00 ( 11.609eV) occ=1.000 0.3735771E+00 ( 10.166eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.319 0.319 0.000> orbital energies: 0.7737655E+00 ( 21.055eV) occ=0.000 0.6423762E+00 ( 17.480eV) occ=0.000 0.6423080E+00 ( 17.478eV) occ=0.000 0.5722044E+00 ( 15.571eV) occ=0.997 0.5662584E+00 ( 15.409eV) occ=1.000 0.5592478E+00 ( 15.218eV) occ=1.000 0.5591914E+00 ( 15.216eV) occ=1.000 0.5499437E+00 ( 14.965eV) occ=1.000 0.5498855E+00 ( 14.963eV) occ=1.000 0.5443616E+00 ( 14.813eV) occ=1.000 0.5331054E+00 ( 14.507eV) occ=1.000 0.5264739E+00 ( 14.326eV) occ=1.000 0.5104485E+00 ( 13.890eV) occ=1.000 0.4962824E+00 ( 13.505eV) occ=1.000 0.4905897E+00 ( 13.350eV) occ=1.000 0.4905020E+00 ( 13.347eV) occ=1.000 0.4829151E+00 ( 13.141eV) occ=1.000 0.4643766E+00 ( 12.636eV) occ=1.000 0.4643305E+00 ( 12.635eV) occ=1.000 0.4598903E+00 ( 12.514eV) occ=1.000 0.4537911E+00 ( 12.348eV) occ=1.000 0.4320553E+00 ( 11.757eV) occ=1.000 0.4320213E+00 ( 11.756eV) occ=1.000 0.3406666E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.319 0.000> orbital energies: 0.7940398E+00 ( 21.607eV) occ=0.000 0.7940169E+00 ( 21.606eV) occ=0.000 0.5843735E+00 ( 15.902eV) occ=0.002 0.5843608E+00 ( 15.901eV) occ=0.002 0.5703423E+00 ( 15.520eV) occ=1.000 0.5591969E+00 ( 15.217eV) occ=1.000 0.5591961E+00 ( 15.217eV) occ=1.000 0.5560731E+00 ( 15.132eV) occ=1.000 0.5558841E+00 ( 15.126eV) occ=1.000 0.5558657E+00 ( 15.126eV) occ=1.000 0.5458174E+00 ( 14.853eV) occ=1.000 0.5325217E+00 ( 14.491eV) occ=1.000 0.5206987E+00 ( 14.169eV) occ=1.000 0.5206940E+00 ( 14.169eV) occ=1.000 0.5123114E+00 ( 13.941eV) occ=1.000 0.5123060E+00 ( 13.941eV) occ=1.000 0.4862793E+00 ( 13.232eV) occ=1.000 0.4538061E+00 ( 12.349eV) occ=1.000 0.4538036E+00 ( 12.349eV) occ=1.000 0.4512136E+00 ( 12.278eV) occ=1.000 0.4368753E+00 ( 11.888eV) occ=1.000 0.4368671E+00 ( 11.888eV) occ=1.000 0.3996882E+00 ( 10.876eV) occ=1.000 0.2911512E+00 ( 7.923eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.319 -0.319 0.000> orbital energies: 0.7737782E+00 ( 21.056eV) occ=0.000 0.6423714E+00 ( 17.480eV) occ=0.000 0.6423034E+00 ( 17.478eV) occ=0.000 0.5722040E+00 ( 15.571eV) occ=0.997 0.5662583E+00 ( 15.409eV) occ=1.000 0.5592487E+00 ( 15.218eV) occ=1.000 0.5591921E+00 ( 15.217eV) occ=1.000 0.5499453E+00 ( 14.965eV) occ=1.000 0.5498872E+00 ( 14.963eV) occ=1.000 0.5443581E+00 ( 14.813eV) occ=1.000 0.5331025E+00 ( 14.507eV) occ=1.000 0.5264716E+00 ( 14.326eV) occ=1.000 0.5104535E+00 ( 13.890eV) occ=1.000 0.4962804E+00 ( 13.505eV) occ=1.000 0.4905869E+00 ( 13.350eV) occ=1.000 0.4904989E+00 ( 13.347eV) occ=1.000 0.4829156E+00 ( 13.141eV) occ=1.000 0.4643775E+00 ( 12.636eV) occ=1.000 0.4643316E+00 ( 12.635eV) occ=1.000 0.4598922E+00 ( 12.514eV) occ=1.000 0.4537948E+00 ( 12.348eV) occ=1.000 0.4320529E+00 ( 11.757eV) occ=1.000 0.4320190E+00 ( 11.756eV) occ=1.000 0.3406698E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.319 0.000 0.000> orbital energies: 0.7940400E+00 ( 21.607eV) occ=0.000 0.7940168E+00 ( 21.606eV) occ=0.000 0.5844561E+00 ( 15.904eV) occ=0.002 0.5842786E+00 ( 15.899eV) occ=0.002 0.5703431E+00 ( 15.520eV) occ=1.000 0.5591970E+00 ( 15.217eV) occ=1.000 0.5591959E+00 ( 15.217eV) occ=1.000 0.5560688E+00 ( 15.132eV) occ=1.000 0.5559376E+00 ( 15.128eV) occ=1.000 0.5558150E+00 ( 15.125eV) occ=1.000 0.5458175E+00 ( 14.853eV) occ=1.000 0.5325214E+00 ( 14.491eV) occ=1.000 0.5206983E+00 ( 14.169eV) occ=1.000 0.5206932E+00 ( 14.169eV) occ=1.000 0.5123121E+00 ( 13.941eV) occ=1.000 0.5123061E+00 ( 13.941eV) occ=1.000 0.4862797E+00 ( 13.232eV) occ=1.000 0.4538061E+00 ( 12.349eV) occ=1.000 0.4538034E+00 ( 12.349eV) occ=1.000 0.4512137E+00 ( 12.278eV) occ=1.000 0.4369251E+00 ( 11.889eV) occ=1.000 0.4368176E+00 ( 11.887eV) occ=1.000 0.3996882E+00 ( 10.876eV) occ=1.000 0.2911512E+00 ( 7.923eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6729567E+00 ( 18.312eV) occ=0.000 0.6729563E+00 ( 18.312eV) occ=0.000 0.6729299E+00 ( 18.311eV) occ=0.000 0.5844274E+00 ( 15.903eV) occ=0.002 0.5844089E+00 ( 15.903eV) occ=0.002 0.5843449E+00 ( 15.901eV) occ=0.002 0.5843320E+00 ( 15.901eV) occ=0.002 0.5842754E+00 ( 15.899eV) occ=0.002 0.5842499E+00 ( 15.898eV) occ=0.002 0.5777458E+00 ( 15.721eV) occ=0.618 0.5776910E+00 ( 15.720eV) occ=0.620 0.5776564E+00 ( 15.719eV) occ=0.622 0.5491091E+00 ( 14.942eV) occ=1.000 0.5491017E+00 ( 14.942eV) occ=1.000 0.5052135E+00 ( 13.748eV) occ=1.000 0.5052097E+00 ( 13.748eV) occ=1.000 0.5052042E+00 ( 13.747eV) occ=1.000 0.4349118E+00 ( 11.835eV) occ=1.000 0.4349110E+00 ( 11.835eV) occ=1.000 0.4349108E+00 ( 11.835eV) occ=1.000 0.4129328E+00 ( 11.237eV) occ=1.000 0.4128862E+00 ( 11.235eV) occ=1.000 0.4128207E+00 ( 11.234eV) occ=1.000 0.2349751E+00 ( 6.394eV) occ=1.000 Total BAND energy : -0.1713653048E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/nickel333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.682253E+01 main loop : 0.593420E+02 epilogue : 0.201817E+01 total : 0.681827E+02 cputime/step: 0.219785E+01 ( 27 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.227662E+02 0.843193E+00 dot products : 0.694578E+01 0.257251E+00 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.103777E+01 0.384360E-01 local pseudopotentials : 0.716925E-03 0.265528E-04 non-local pseudopotentials : 0.135971E+02 0.503597E+00 hartree potentials : 0.105414E-01 0.390424E-03 ion-ion interaction : 0.159597E-02 0.591101E-04 structure factors : 0.840251E+00 0.311204E-01 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.385543E+01 0.142794E+00 queue fft : 0.711375E+01 0.263472E+00 queue fft (serial) : 0.315891E+01 0.116997E+00 queue fft (message passing): 0.357170E+01 0.132285E+00 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 Sun Sep 12 18:59:43 2010 <<< Line search: step= 1.00 grad=-4.9D-07 hess= 1.8D-07 energy= -171.365305 mode=downhill new step= 1.40 predicted energy= -171.365305 -------- 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00001095 1.73472370 1.73477148 3 Ni 28.0000 1.73471779 0.00001795 1.73476448 4 Ni 28.0000 1.73473428 1.73473318 0.00000146 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.469 0.000 0.000 > a2=< 0.000 3.469 0.000 > a3=< 0.000 0.000 3.470 > a= 3.469 b= 3.469 c= 3.470 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.8 reciprocal lattice vectors in a.u. b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 18:59:43 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.556 0.000 0.000 > a2=< 0.000 6.556 0.000 > a3=< 0.000 0.000 6.556 > reciprocal: b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > lattice: a= 6.556 b= 6.556 c= 6.556 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 281.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.319 0.319 0.319> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.319 0.319> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.319 0.319 0.319> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.319 0.000 0.319> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.319> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.319 0.000 -0.319> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.319 -0.319 0.319> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.319 -0.319> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.319 0.319 -0.319> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.319 0.319 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.319 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.319 -0.319 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.319 0.000 0.000> weight= 0.037 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13397 waves 13397 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4743 waves 4743 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4769 waves 4769 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4729 waves 4729 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 18:59:50 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713643545E+03 0.24740E-03 0.16267E-05 0.24442E-04 2 -0.1713645659E+03 -0.21139E-03 0.22625E-06 0.33360E-05 3 -0.1713645919E+03 -0.25986E-04 0.66841E-07 0.26399E-05 4 -0.1713646000E+03 -0.80860E-05 0.21020E-06 0.15734E-05 5 -0.1713645944E+03 0.55744E-05 0.91053E-07 0.11259E-05 6 -0.1713646012E+03 -0.68385E-05 0.26895E-07 0.11084E-05 7 -0.1713646047E+03 -0.34411E-05 0.66659E-07 0.50710E-06 8 -0.1713646011E+03 0.36071E-05 0.46005E-07 0.53389E-06 9 -0.1713646047E+03 -0.35870E-05 0.11569E-07 0.40618E-06 10 -0.1713646060E+03 -0.13104E-05 0.21631E-07 0.17286E-06 11 -0.1713646043E+03 0.16875E-05 0.21895E-07 0.23821E-06 12 -0.1713646059E+03 -0.16219E-05 0.48744E-08 0.15799E-06 13 -0.1713646064E+03 -0.52206E-06 0.80523E-08 0.68823E-07 14 -0.1713646057E+03 0.71051E-06 0.93754E-08 0.99542E-07 15 -0.1713646064E+03 -0.73554E-06 0.20168E-08 0.64810E-07 16 -0.1713646067E+03 -0.20393E-06 0.33664E-08 0.30241E-07 17 -0.1713646067E+03 -0.34662E-07 0.33834E-09 0.68872E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 19:00:22 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713653044E+03 ( -0.42841E+02/ion) total orbital energy: 0.1985839777E+02 ( 0.82743E+00/electron) hartree energy : 0.2362760809E+02 ( 0.98448E+00/electron) exc-corr energy : -0.6522084360E+02 ( -0.27175E+01/electron) ion-ion energy : -0.1398601885E+03 ( -0.34965E+02/ion) smearing energy : -0.6977395588E-03 ( -0.29072E-04/electron) K.S. kinetic energy : 0.1538182864E+03 ( 0.64091E+01/electron) K.S. V_l energy : 0.3492787753E+01 ( 0.14553E+00/electron) K.S. V_nl energy : -0.1594129196E+03 ( -0.66422E+01/electron) K.S. V_Hart energy : 0.4725521618E+02 ( 0.19690E+01/electron) K.S. V_xc energy : -0.3748582135E+02 ( -0.15619E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.9501518994E+00 Fermi energy = 0.5780488E+00 ( 15.730eV) Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.319 0.319 0.319> orbital energies: 0.6557168E+00 ( 17.843eV) occ=0.000 0.6557115E+00 ( 17.843eV) occ=0.000 0.6557023E+00 ( 17.843eV) occ=0.000 0.5784394E+00 ( 15.740eV) occ=0.420 0.5783613E+00 ( 15.738eV) occ=0.422 0.5783080E+00 ( 15.737eV) occ=0.425 0.5632830E+00 ( 15.328eV) occ=1.000 0.5632824E+00 ( 15.328eV) occ=1.000 0.5202345E+00 ( 14.156eV) occ=1.000 0.5201625E+00 ( 14.154eV) occ=1.000 0.5201168E+00 ( 14.153eV) occ=1.000 0.5095581E+00 ( 13.866eV) occ=1.000 0.5095469E+00 ( 13.866eV) occ=1.000 0.5059757E+00 ( 13.768eV) occ=1.000 0.5059199E+00 ( 13.767eV) occ=1.000 0.5058312E+00 ( 13.764eV) occ=1.000 0.4997803E+00 ( 13.600eV) occ=1.000 0.4825983E+00 ( 13.132eV) occ=1.000 0.4825260E+00 ( 13.130eV) occ=1.000 0.4824854E+00 ( 13.129eV) occ=1.000 0.4265526E+00 ( 11.607eV) occ=1.000 0.4265236E+00 ( 11.606eV) occ=1.000 0.4265034E+00 ( 11.606eV) occ=1.000 0.3734674E+00 ( 10.163eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.319 0.319> orbital energies: 0.7735775E+00 ( 21.050eV) occ=0.000 0.6422408E+00 ( 17.476eV) occ=0.000 0.6421197E+00 ( 17.473eV) occ=0.000 0.5720740E+00 ( 15.567eV) occ=0.997 0.5661289E+00 ( 15.405eV) occ=1.000 0.5591460E+00 ( 15.215eV) occ=1.000 0.5590408E+00 ( 15.212eV) occ=1.000 0.5498262E+00 ( 14.962eV) occ=1.000 0.5497541E+00 ( 14.960eV) occ=1.000 0.5442385E+00 ( 14.810eV) occ=1.000 0.5329823E+00 ( 14.503eV) occ=1.000 0.5263524E+00 ( 14.323eV) occ=1.000 0.5103407E+00 ( 13.887eV) occ=1.000 0.4961751E+00 ( 13.502eV) occ=1.000 0.4905047E+00 ( 13.347eV) occ=1.000 0.4903648E+00 ( 13.344eV) occ=1.000 0.4828090E+00 ( 13.138eV) occ=1.000 0.4642938E+00 ( 12.634eV) occ=1.000 0.4642124E+00 ( 12.632eV) occ=1.000 0.4597837E+00 ( 12.511eV) occ=1.000 0.4536908E+00 ( 12.346eV) occ=1.000 0.4319336E+00 ( 11.754eV) occ=1.000 0.4319166E+00 ( 11.753eV) occ=1.000 0.3405528E+00 ( 9.267eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.319 0.319 0.319> orbital energies: 0.6557165E+00 ( 17.843eV) occ=0.000 0.6557090E+00 ( 17.843eV) occ=0.000 0.6557038E+00 ( 17.843eV) occ=0.000 0.5784387E+00 ( 15.740eV) occ=0.420 0.5783609E+00 ( 15.738eV) occ=0.422 0.5783074E+00 ( 15.737eV) occ=0.425 0.5632826E+00 ( 15.328eV) occ=1.000 0.5632814E+00 ( 15.328eV) occ=1.000 0.5202326E+00 ( 14.156eV) occ=1.000 0.5201612E+00 ( 14.154eV) occ=1.000 0.5201149E+00 ( 14.153eV) occ=1.000 0.5095540E+00 ( 13.866eV) occ=1.000 0.5095516E+00 ( 13.866eV) occ=1.000 0.5059761E+00 ( 13.768eV) occ=1.000 0.5059186E+00 ( 13.767eV) occ=1.000 0.5058313E+00 ( 13.764eV) occ=1.000 0.4997819E+00 ( 13.600eV) occ=1.000 0.4825990E+00 ( 13.132eV) occ=1.000 0.4825261E+00 ( 13.130eV) occ=1.000 0.4824862E+00 ( 13.129eV) occ=1.000 0.4265530E+00 ( 11.607eV) occ=1.000 0.4265235E+00 ( 11.606eV) occ=1.000 0.4265040E+00 ( 11.606eV) occ=1.000 0.3734694E+00 ( 10.163eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.319 0.000 0.319> orbital energies: 0.7735804E+00 ( 21.050eV) occ=0.000 0.6422288E+00 ( 17.476eV) occ=0.000 0.6421289E+00 ( 17.473eV) occ=0.000 0.5720741E+00 ( 15.567eV) occ=0.997 0.5661290E+00 ( 15.405eV) occ=1.000 0.5591373E+00 ( 15.215eV) occ=1.000 0.5590499E+00 ( 15.213eV) occ=1.000 0.5498151E+00 ( 14.961eV) occ=1.000 0.5497661E+00 ( 14.960eV) occ=1.000 0.5442364E+00 ( 14.810eV) occ=1.000 0.5329812E+00 ( 14.503eV) occ=1.000 0.5263519E+00 ( 14.323eV) occ=1.000 0.5103422E+00 ( 13.887eV) occ=1.000 0.4961746E+00 ( 13.502eV) occ=1.000 0.4904901E+00 ( 13.347eV) occ=1.000 0.4903777E+00 ( 13.344eV) occ=1.000 0.4828095E+00 ( 13.138eV) occ=1.000 0.4642868E+00 ( 12.634eV) occ=1.000 0.4642202E+00 ( 12.632eV) occ=1.000 0.4597844E+00 ( 12.511eV) occ=1.000 0.4536918E+00 ( 12.346eV) occ=1.000 0.4319259E+00 ( 11.753eV) occ=1.000 0.4319230E+00 ( 11.753eV) occ=1.000 0.3405536E+00 ( 9.267eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.319> orbital energies: 0.7938524E+00 ( 21.602eV) occ=0.000 0.7938517E+00 ( 21.602eV) occ=0.000 0.5842577E+00 ( 15.899eV) occ=0.002 0.5842152E+00 ( 15.897eV) occ=0.002 0.5702146E+00 ( 15.516eV) occ=1.000 0.5590726E+00 ( 15.213eV) occ=1.000 0.5590714E+00 ( 15.213eV) occ=1.000 0.5559548E+00 ( 15.128eV) occ=1.000 0.5557516E+00 ( 15.123eV) occ=1.000 0.5557424E+00 ( 15.123eV) occ=1.000 0.5456725E+00 ( 14.849eV) occ=1.000 0.5323967E+00 ( 14.487eV) occ=1.000 0.5205858E+00 ( 14.166eV) occ=1.000 0.5205826E+00 ( 14.166eV) occ=1.000 0.5121937E+00 ( 13.938eV) occ=1.000 0.5121932E+00 ( 13.938eV) occ=1.000 0.4861672E+00 ( 13.229eV) occ=1.000 0.4537054E+00 ( 12.346eV) occ=1.000 0.4537051E+00 ( 12.346eV) occ=1.000 0.4511141E+00 ( 12.276eV) occ=1.000 0.4367900E+00 ( 11.886eV) occ=1.000 0.4367559E+00 ( 11.885eV) occ=1.000 0.3995784E+00 ( 10.873eV) occ=1.000 0.2910417E+00 ( 7.920eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.319 0.000 -0.319> orbital energies: 0.7735778E+00 ( 21.050eV) occ=0.000 0.6422297E+00 ( 17.476eV) occ=0.000 0.6421298E+00 ( 17.473eV) occ=0.000 0.5720742E+00 ( 15.567eV) occ=0.997 0.5661290E+00 ( 15.405eV) occ=1.000 0.5591372E+00 ( 15.215eV) occ=1.000 0.5590498E+00 ( 15.213eV) occ=1.000 0.5498148E+00 ( 14.961eV) occ=1.000 0.5497657E+00 ( 14.960eV) occ=1.000 0.5442371E+00 ( 14.810eV) occ=1.000 0.5329818E+00 ( 14.503eV) occ=1.000 0.5263524E+00 ( 14.323eV) occ=1.000 0.5103411E+00 ( 13.887eV) occ=1.000 0.4961750E+00 ( 13.502eV) occ=1.000 0.4904907E+00 ( 13.347eV) occ=1.000 0.4903783E+00 ( 13.344eV) occ=1.000 0.4828093E+00 ( 13.138eV) occ=1.000 0.4642866E+00 ( 12.634eV) occ=1.000 0.4642200E+00 ( 12.632eV) occ=1.000 0.4597840E+00 ( 12.511eV) occ=1.000 0.4536910E+00 ( 12.346eV) occ=1.000 0.4319264E+00 ( 11.753eV) occ=1.000 0.4319235E+00 ( 11.753eV) occ=1.000 0.3405529E+00 ( 9.267eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.319 -0.319 0.319> orbital energies: 0.6557162E+00 ( 17.843eV) occ=0.000 0.6557089E+00 ( 17.843eV) occ=0.000 0.6557034E+00 ( 17.843eV) occ=0.000 0.5784383E+00 ( 15.740eV) occ=0.420 0.5783606E+00 ( 15.738eV) occ=0.422 0.5783071E+00 ( 15.737eV) occ=0.425 0.5632821E+00 ( 15.328eV) occ=1.000 0.5632812E+00 ( 15.328eV) occ=1.000 0.5202317E+00 ( 14.156eV) occ=1.000 0.5201599E+00 ( 14.154eV) occ=1.000 0.5201140E+00 ( 14.153eV) occ=1.000 0.5095552E+00 ( 13.866eV) occ=1.000 0.5095508E+00 ( 13.866eV) occ=1.000 0.5059757E+00 ( 13.768eV) occ=1.000 0.5059187E+00 ( 13.767eV) occ=1.000 0.5058310E+00 ( 13.764eV) occ=1.000 0.4997828E+00 ( 13.600eV) occ=1.000 0.4825992E+00 ( 13.132eV) occ=1.000 0.4825266E+00 ( 13.130eV) occ=1.000 0.4824864E+00 ( 13.129eV) occ=1.000 0.4265531E+00 ( 11.607eV) occ=1.000 0.4265238E+00 ( 11.606eV) occ=1.000 0.4265041E+00 ( 11.606eV) occ=1.000 0.3734707E+00 ( 10.163eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.319 -0.319> orbital energies: 0.7735815E+00 ( 21.050eV) occ=0.000 0.6422393E+00 ( 17.476eV) occ=0.000 0.6421184E+00 ( 17.473eV) occ=0.000 0.5720738E+00 ( 15.567eV) occ=0.997 0.5661288E+00 ( 15.405eV) occ=1.000 0.5591462E+00 ( 15.215eV) occ=1.000 0.5590410E+00 ( 15.212eV) occ=1.000 0.5498268E+00 ( 14.962eV) occ=1.000 0.5497547E+00 ( 14.960eV) occ=1.000 0.5442373E+00 ( 14.810eV) occ=1.000 0.5329813E+00 ( 14.503eV) occ=1.000 0.5263517E+00 ( 14.323eV) occ=1.000 0.5103423E+00 ( 13.887eV) occ=1.000 0.4961744E+00 ( 13.502eV) occ=1.000 0.4905037E+00 ( 13.347eV) occ=1.000 0.4903637E+00 ( 13.344eV) occ=1.000 0.4828092E+00 ( 13.138eV) occ=1.000 0.4642942E+00 ( 12.634eV) occ=1.000 0.4642127E+00 ( 12.632eV) occ=1.000 0.4597842E+00 ( 12.511eV) occ=1.000 0.4536920E+00 ( 12.346eV) occ=1.000 0.4319329E+00 ( 11.754eV) occ=1.000 0.4319159E+00 ( 11.753eV) occ=1.000 0.3405538E+00 ( 9.267eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.319 0.319 -0.319> orbital energies: 0.6557172E+00 ( 17.843eV) occ=0.000 0.6557107E+00 ( 17.843eV) occ=0.000 0.6557025E+00 ( 17.843eV) occ=0.000 0.5784393E+00 ( 15.740eV) occ=0.420 0.5783613E+00 ( 15.738eV) occ=0.422 0.5783080E+00 ( 15.737eV) occ=0.425 0.5632827E+00 ( 15.328eV) occ=1.000 0.5632825E+00 ( 15.328eV) occ=1.000 0.5202344E+00 ( 14.156eV) occ=1.000 0.5201621E+00 ( 14.154eV) occ=1.000 0.5201167E+00 ( 14.153eV) occ=1.000 0.5095584E+00 ( 13.866eV) occ=1.000 0.5095467E+00 ( 13.866eV) occ=1.000 0.5059755E+00 ( 13.768eV) occ=1.000 0.5059201E+00 ( 13.767eV) occ=1.000 0.5058310E+00 ( 13.764eV) occ=1.000 0.4997805E+00 ( 13.600eV) occ=1.000 0.4825983E+00 ( 13.132eV) occ=1.000 0.4825262E+00 ( 13.130eV) occ=1.000 0.4824853E+00 ( 13.129eV) occ=1.000 0.4265526E+00 ( 11.607eV) occ=1.000 0.4265238E+00 ( 11.606eV) occ=1.000 0.4265034E+00 ( 11.606eV) occ=1.000 0.3734677E+00 ( 10.163eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.319 0.319 0.000> orbital energies: 0.7735839E+00 ( 21.050eV) occ=0.000 0.6421986E+00 ( 17.475eV) occ=0.000 0.6421759E+00 ( 17.475eV) occ=0.000 0.5720736E+00 ( 15.567eV) occ=0.997 0.5661308E+00 ( 15.405eV) occ=1.000 0.5591027E+00 ( 15.214eV) occ=1.000 0.5590840E+00 ( 15.214eV) occ=1.000 0.5497990E+00 ( 14.961eV) occ=1.000 0.5497826E+00 ( 14.960eV) occ=1.000 0.5442382E+00 ( 14.810eV) occ=1.000 0.5329863E+00 ( 14.503eV) occ=1.000 0.5263569E+00 ( 14.323eV) occ=1.000 0.5103348E+00 ( 13.887eV) occ=1.000 0.4961701E+00 ( 13.502eV) occ=1.000 0.4904490E+00 ( 13.346eV) occ=1.000 0.4904223E+00 ( 13.345eV) occ=1.000 0.4828090E+00 ( 13.138eV) occ=1.000 0.4642591E+00 ( 12.633eV) occ=1.000 0.4642432E+00 ( 12.633eV) occ=1.000 0.4597858E+00 ( 12.512eV) occ=1.000 0.4536889E+00 ( 12.346eV) occ=1.000 0.4319333E+00 ( 11.754eV) occ=1.000 0.4319245E+00 ( 11.753eV) occ=1.000 0.3405541E+00 ( 9.267eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.319 0.000> orbital energies: 0.7938580E+00 ( 21.602eV) occ=0.000 0.7938378E+00 ( 21.602eV) occ=0.000 0.5843218E+00 ( 15.900eV) occ=0.002 0.5841461E+00 ( 15.896eV) occ=0.002 0.5702132E+00 ( 15.516eV) occ=1.000 0.5590702E+00 ( 15.213eV) occ=1.000 0.5590697E+00 ( 15.213eV) occ=1.000 0.5559482E+00 ( 15.128eV) occ=1.000 0.5558068E+00 ( 15.124eV) occ=1.000 0.5556908E+00 ( 15.121eV) occ=1.000 0.5456841E+00 ( 14.849eV) occ=1.000 0.5324023E+00 ( 14.488eV) occ=1.000 0.5205825E+00 ( 14.166eV) occ=1.000 0.5205777E+00 ( 14.166eV) occ=1.000 0.5121936E+00 ( 13.938eV) occ=1.000 0.5121899E+00 ( 13.938eV) occ=1.000 0.4861729E+00 ( 13.230eV) occ=1.000 0.4537050E+00 ( 12.346eV) occ=1.000 0.4537035E+00 ( 12.346eV) occ=1.000 0.4511156E+00 ( 12.276eV) occ=1.000 0.4368259E+00 ( 11.887eV) occ=1.000 0.4367230E+00 ( 11.884eV) occ=1.000 0.3995833E+00 ( 10.873eV) occ=1.000 0.2910446E+00 ( 7.920eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.319 -0.319 0.000> orbital energies: 0.7735968E+00 ( 21.051eV) occ=0.000 0.6421936E+00 ( 17.475eV) occ=0.000 0.6421717E+00 ( 17.475eV) occ=0.000 0.5720728E+00 ( 15.567eV) occ=0.997 0.5661306E+00 ( 15.405eV) occ=1.000 0.5591037E+00 ( 15.214eV) occ=1.000 0.5590846E+00 ( 15.214eV) occ=1.000 0.5498008E+00 ( 14.961eV) occ=1.000 0.5497843E+00 ( 14.961eV) occ=1.000 0.5442346E+00 ( 14.809eV) occ=1.000 0.5329832E+00 ( 14.503eV) occ=1.000 0.5263544E+00 ( 14.323eV) occ=1.000 0.5103403E+00 ( 13.887eV) occ=1.000 0.4961681E+00 ( 13.502eV) occ=1.000 0.4904462E+00 ( 13.346eV) occ=1.000 0.4904185E+00 ( 13.345eV) occ=1.000 0.4828095E+00 ( 13.138eV) occ=1.000 0.4642599E+00 ( 12.633eV) occ=1.000 0.4642444E+00 ( 12.633eV) occ=1.000 0.4597876E+00 ( 12.512eV) occ=1.000 0.4536929E+00 ( 12.346eV) occ=1.000 0.4319309E+00 ( 11.754eV) occ=1.000 0.4319222E+00 ( 11.753eV) occ=1.000 0.3405574E+00 ( 9.267eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.319 0.000 0.000> orbital energies: 0.7938585E+00 ( 21.602eV) occ=0.000 0.7938377E+00 ( 21.602eV) occ=0.000 0.5843436E+00 ( 15.901eV) occ=0.002 0.5841248E+00 ( 15.895eV) occ=0.002 0.5702142E+00 ( 15.516eV) occ=1.000 0.5590701E+00 ( 15.213eV) occ=1.000 0.5590697E+00 ( 15.213eV) occ=1.000 0.5559455E+00 ( 15.128eV) occ=1.000 0.5558153E+00 ( 15.125eV) occ=1.000 0.5556839E+00 ( 15.121eV) occ=1.000 0.5456836E+00 ( 14.849eV) occ=1.000 0.5324017E+00 ( 14.488eV) occ=1.000 0.5205824E+00 ( 14.166eV) occ=1.000 0.5205774E+00 ( 14.166eV) occ=1.000 0.5121940E+00 ( 13.938eV) occ=1.000 0.5121899E+00 ( 13.938eV) occ=1.000 0.4861731E+00 ( 13.230eV) occ=1.000 0.4537051E+00 ( 12.346eV) occ=1.000 0.4537034E+00 ( 12.346eV) occ=1.000 0.4511157E+00 ( 12.276eV) occ=1.000 0.4368459E+00 ( 11.887eV) occ=1.000 0.4367034E+00 ( 11.883eV) occ=1.000 0.3995831E+00 ( 10.873eV) occ=1.000 0.2910446E+00 ( 7.920eV) occ=1.000 Brillouin zone point: 14 weight= 0.037037 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6727984E+00 ( 18.308eV) occ=0.000 0.6727976E+00 ( 18.308eV) occ=0.000 0.6727741E+00 ( 18.307eV) occ=0.000 0.5843149E+00 ( 15.900eV) occ=0.002 0.5842931E+00 ( 15.900eV) occ=0.002 0.5842291E+00 ( 15.898eV) occ=0.002 0.5841865E+00 ( 15.897eV) occ=0.002 0.5841174E+00 ( 15.895eV) occ=0.002 0.5840962E+00 ( 15.894eV) occ=0.002 0.5776281E+00 ( 15.718eV) occ=0.617 0.5775605E+00 ( 15.716eV) occ=0.620 0.5775102E+00 ( 15.715eV) occ=0.623 0.5489852E+00 ( 14.939eV) occ=1.000 0.5489783E+00 ( 14.939eV) occ=1.000 0.5051019E+00 ( 13.745eV) occ=1.000 0.5050979E+00 ( 13.745eV) occ=1.000 0.5050920E+00 ( 13.744eV) occ=1.000 0.4348170E+00 ( 11.832eV) occ=1.000 0.4348169E+00 ( 11.832eV) occ=1.000 0.4348167E+00 ( 11.832eV) occ=1.000 0.4128543E+00 ( 11.234eV) occ=1.000 0.4127763E+00 ( 11.232eV) occ=1.000 0.4127335E+00 ( 11.231eV) occ=1.000 0.2348772E+00 ( 6.391eV) occ=1.000 Total BAND energy : -0.1713653044E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00002 -3.27815 -3.27824 ) - fixed 3 Ni ( -3.27814 -0.00003 -3.27823 ) - fixed 4 Ni ( 3.27817 3.27817 0.00000 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: Ni.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2981 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.64076 0.00010 -0.00002 ) ( 0.00010 -15.64075 0.00003 ) ( -0.00002 0.00003 -15.64029 ) =================================================== |S| = 0.27090E+02 pressure = -.156E+02 au = -.460E+04 Mbar = -.460E+06 GPa = -.454E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.20127 0.00004 -0.00001 ) ( 0.00004 -1.20127 0.00001 ) ( -0.00001 0.00001 -1.20123 ) =================================================== |S| = 0.20806E+01 pressure = -.120E+01 au = -.353E+03 Mbar = -.353E+05 GPa = -.349E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.80625 -0.00002 0.00000 ) ( -0.00002 -8.80626 -0.00001 ) ( 0.00000 -0.00001 -8.80604 ) =================================================== |S| = 0.15253E+02 pressure = -.881E+01 au = -.259E+04 Mbar = -.259E+06 GPa = -.256E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.54723 -0.00011 0.00002 ) ( -0.00011 16.54724 -0.00004 ) ( 0.00002 -0.00004 16.54675 ) =================================================== |S| = 0.28660E+02 pressure = 0.165E+02 au = 0.487E+04 Mbar = 0.487E+06 GPa = 0.480E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.10747 0.00003 -0.00001 ) ( 0.00003 -4.10747 0.00001 ) ( -0.00001 0.00001 -4.10736 ) =================================================== |S| = 0.71143E+01 pressure = -.411E+01 au = -.121E+04 Mbar = -.121E+06 GPa = -.119E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.09813 -0.00005 0.00001 ) ( -0.00005 6.09813 -0.00001 ) ( 0.00001 -0.00001 6.09796 ) =================================================== |S| = 0.10562E+02 pressure = 0.610E+01 au = 0.179E+04 Mbar = 0.179E+06 GPa = 0.177E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.99066 -0.00002 0.00000 ) ( -0.00002 1.99066 0.00000 ) ( 0.00000 0.00000 1.99061 ) =================================================== |S| = 0.34479E+01 pressure = 0.199E+01 au = 0.586E+03 Mbar = 0.586E+05 GPa = 0.578E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 7.11073 0.00001 0.00000 ) ( 0.00001 7.11073 0.00000 ) ( 0.00000 0.00000 7.11056 ) =================================================== |S| = 0.12316E+02 pressure = 0.711E+01 au = 0.209E+04 Mbar = 0.209E+06 GPa = 0.206E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00034 0.00000 0.00000 ) ( 0.00000 0.00035 0.00000 ) ( 0.00000 0.00000 0.00035 ) =================================================== |S| = 0.59846E-03 pressure = 0.345E-03 au = 0.102E+00 Mbar = 0.102E+02 GPa = 0.100E+06 atm dE/da = 0.00034 dE/db = 0.00035 dE/dc = 0.00035 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00002 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( -0.00001 0.00000 0.00000 ) ( 0.00000 -0.00001 0.00000 ) ( 0.00000 0.00000 -0.00001 ) =================================================== |S| = 0.13922E-04 pressure = -.804E-05 au = -.236E-02 Mbar = -.236E+00 GPa = -.233E+04 atm Writing Crystallographic Information File:./perm/nickel333.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.662553E+01 main loop : 0.380787E+02 epilogue : 0.206838E+01 total : 0.467726E+02 cputime/step: 0.211549E+01 ( 18 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.125604E+02 0.697798E+00 dot products : 0.454555E+01 0.252531E+00 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.709405E+00 0.394114E-01 local pseudopotentials : 0.744009E-02 0.413338E-03 non-local pseudopotentials : 0.813842E+01 0.452135E+00 hartree potentials : 0.753570E-02 0.418650E-03 ion-ion interaction : 0.420852E-01 0.233807E-02 structure factors : 0.465626E+00 0.258681E-01 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.225033E+01 0.125018E+00 queue fft : 0.466494E+01 0.259164E+00 queue fft (serial) : 0.210398E+01 0.116888E+00 queue fft (message passing): 0.230977E+01 0.128321E+00 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 Sun Sep 12 19:00:30 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -171.36530443 4.3D-08 0.00035 0.00013 0.00059 0.00159 570.9 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -171.36530443 4.3D-08 0.00035 0.00013 0.00059 0.00159 570.9 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00001095 1.73472370 1.73477148 3 Ni 28.0000 1.73471779 0.00001795 1.73476448 4 Ni 28.0000 1.73473428 1.73473318 0.00000146 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.469 0.000 0.000 > a2=< 0.000 3.469 0.000 > a3=< 0.000 0.000 3.470 > a= 3.469 b= 3.469 c= 3.470 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.8 reciprocal lattice vectors in a.u. b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > Atomic Mass ----------- Ni 57.935300 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Ni | 1 Ni | 4.63607 | 2.45330 3 Ni | 1 Ni | 4.63605 | 2.45329 3 Ni | 2 Ni | 4.63596 | 2.45325 4 Ni | 1 Ni | 4.63603 | 2.45328 4 Ni | 2 Ni | 4.63607 | 2.45330 4 Ni | 3 Ni | 4.63605 | 2.45329 ------------------------------------------------------------------------------ number of included internuclear distances: 6 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 Ni | 3 Ni | 2 Ni | 60.00 1 Ni | 4 Ni | 2 Ni | 60.00 1 Ni | 4 Ni | 3 Ni | 60.00 2 Ni | 3 Ni | 1 Ni | 60.00 2 Ni | 4 Ni | 1 Ni | 60.00 2 Ni | 3 Ni | 4 Ni | 60.00 1 Ni | 3 Ni | 2 Ni | 60.00 3 Ni | 4 Ni | 1 Ni | 60.00 2 Ni | 3 Ni | 4 Ni | 60.00 1 Ni | 4 Ni | 2 Ni | 60.00 1 Ni | 4 Ni | 3 Ni | 60.00 4 Ni | 3 Ni | 2 Ni | 60.00 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== Task times cpu: 492.5s wall: 543.4s NWChem Input Module ------------------- Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Ni FCC metal, monkhorst-pack=3x3x3, 5x5x5, and 7x7x7, fermi smearing, xc=pbe96 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 21.4925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 21.4925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 21.4936 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 21.4925 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 21.4925 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 21.4936 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21.4925 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21.4925 9 10 11 12 13 14 15 16 9 21.4936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 21.4925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 21.4925 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 21.4936 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 17 18 19 20 21 17 0.5000 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.5000 0.0000 0.0000 0.0000 19 0.0000 0.0000 0.5000 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.5000 0.0000 21 0.0000 0.0000 0.0000 0.0000 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00001095 1.73472370 1.73477148 3 Ni 28.0000 1.73471779 0.00001795 1.73476448 4 Ni 28.0000 1.73473428 1.73473318 0.00000146 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.469 0.000 0.000 > a2=< 0.000 3.469 0.000 > a3=< 0.000 0.000 3.470 > a= 3.469 b= 3.469 c= 3.470 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.8 reciprocal lattice vectors in a.u. b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 19:00:31 2010 <<< ================ input data ======================== Brillioun Zone Points do not match! NB = 14 not equal 63 pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - input psi filename:./perm/Ni-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.933208E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.294184E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.420024E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.100985E-04 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.809979E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.115788E-04 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.715315E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.105901E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.136298E-04 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.129414E-04 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.943034E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.700094E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.668521E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.519232E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 15 - error(before)= 0.755420E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 16 - error(before)= 0.828710E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 17 - error(before)= 0.584757E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 18 - error(before)= 0.519212E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 19 - error(before)= 0.584770E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 20 - error(before)= 0.828732E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 21 - error(before)= 0.995993E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 22 - error(before)= 0.828699E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 23 - error(before)= 0.755441E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 24 - error(before)= 0.828719E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 25 - error(before)= 0.996020E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 26 - error(before)= 0.828684E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 27 - error(before)= 0.584736E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 28 - error(before)= 0.519201E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 29 - error(before)= 0.584727E-05 ( 0.240000E+02) - error(after)= 0.213163E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 30 - error(before)= 0.828664E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 31 - error(before)= 0.584746E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 32 - error(before)= 0.373408E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 33 - error(before)= 0.246480E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 34 - error(before)= 0.373399E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 35 - error(before)= 0.584731E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 36 - error(before)= 0.519180E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 37 - error(before)= 0.246485E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 38 - error(before)= 0.183349E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 39 - error(before)= 0.246473E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 40 - error(before)= 0.519183E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 41 - error(before)= 0.584734E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 42 - error(before)= 0.373391E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 43 - error(before)= 0.246464E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 44 - error(before)= 0.373406E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 45 - error(before)= 0.584747E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 46 - error(before)= 0.828656E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 47 - error(before)= 0.584710E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 48 - error(before)= 0.519191E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 49 - error(before)= 0.584731E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 50 - error(before)= 0.828682E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 51 - error(before)= 0.755345E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 52 - error(before)= 0.519194E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 53 - error(before)= 0.452331E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 54 - error(before)= 0.519175E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 55 - error(before)= 0.755321E-05 ( 0.240000E+02) - error(after)= 0.213163E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 56 - error(before)= 0.519167E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 57 - error(before)= 0.246418E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 58 - error(before)= 0.183359E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 59 - error(before)= 0.246407E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 60 - error(before)= 0.519147E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 61 - error(before)= 0.452272E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 62 - error(before)= 0.183262E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.556 0.000 0.000 > a2=< 0.000 6.556 0.000 > a3=< 0.000 0.000 6.556 > reciprocal: b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > lattice: a= 6.556 b= 6.556 c= 6.556 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 281.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 63 weight= 0.016 ks=< 0.400 0.400 0.400 >, k=< 0.383 0.383 0.383> weight= 0.016 ks=< 0.200 0.400 0.400 >, k=< 0.192 0.383 0.383> weight= 0.016 ks=< 0.000 0.400 0.400 >, k=< 0.000 0.383 0.383> weight= 0.016 ks=< -0.200 0.400 0.400 >, k=< -0.192 0.383 0.383> weight= 0.016 ks=< -0.400 0.400 0.400 >, k=< -0.383 0.383 0.383> weight= 0.016 ks=< 0.400 0.200 0.400 >, k=< 0.383 0.192 0.383> weight= 0.016 ks=< 0.200 0.200 0.400 >, k=< 0.192 0.192 0.383> weight= 0.016 ks=< 0.000 0.200 0.400 >, k=< 0.000 0.192 0.383> weight= 0.016 ks=< -0.200 0.200 0.400 >, k=< -0.192 0.192 0.383> weight= 0.016 ks=< -0.400 0.200 0.400 >, k=< -0.383 0.192 0.383> weight= 0.016 ks=< 0.400 0.000 0.400 >, k=< 0.383 0.000 0.383> weight= 0.016 ks=< 0.200 0.000 0.400 >, k=< 0.192 0.000 0.383> weight= 0.016 ks=< 0.000 0.000 0.400 >, k=< 0.000 0.000 0.383> weight= 0.016 ks=< -0.200 0.000 0.400 >, k=< -0.192 0.000 0.383> weight= 0.016 ks=< 0.400 0.000 -0.400 >, k=< 0.383 0.000 -0.383> weight= 0.016 ks=< 0.400 -0.200 0.400 >, k=< 0.383 -0.192 0.383> weight= 0.016 ks=< 0.200 -0.200 0.400 >, k=< 0.192 -0.192 0.383> weight= 0.016 ks=< 0.000 -0.200 0.400 >, k=< 0.000 -0.192 0.383> weight= 0.016 ks=< 0.200 0.200 -0.400 >, k=< 0.192 0.192 -0.383> weight= 0.016 ks=< 0.400 0.200 -0.400 >, k=< 0.383 0.192 -0.383> weight= 0.016 ks=< 0.400 -0.400 0.400 >, k=< 0.383 -0.383 0.383> weight= 0.016 ks=< 0.200 -0.400 0.400 >, k=< 0.192 -0.383 0.383> weight= 0.016 ks=< 0.000 0.400 -0.400 >, k=< 0.000 0.383 -0.383> weight= 0.016 ks=< 0.200 0.400 -0.400 >, k=< 0.192 0.383 -0.383> weight= 0.016 ks=< 0.400 0.400 -0.400 >, k=< 0.383 0.383 -0.383> weight= 0.016 ks=< 0.400 0.400 0.200 >, k=< 0.383 0.383 0.192> weight= 0.016 ks=< 0.200 0.400 0.200 >, k=< 0.192 0.383 0.192> weight= 0.016 ks=< 0.000 0.400 0.200 >, k=< 0.000 0.383 0.192> weight= 0.016 ks=< -0.200 0.400 0.200 >, k=< -0.192 0.383 0.192> weight= 0.016 ks=< -0.400 0.400 0.200 >, k=< -0.383 0.383 0.192> weight= 0.016 ks=< 0.400 0.200 0.200 >, k=< 0.383 0.192 0.192> weight= 0.016 ks=< 0.200 0.200 0.200 >, k=< 0.192 0.192 0.192> weight= 0.016 ks=< 0.000 0.200 0.200 >, k=< 0.000 0.192 0.192> weight= 0.016 ks=< -0.200 0.200 0.200 >, k=< -0.192 0.192 0.192> weight= 0.016 ks=< 0.400 -0.200 -0.200 >, k=< 0.383 -0.192 -0.192> weight= 0.016 ks=< 0.400 0.000 0.200 >, k=< 0.383 0.000 0.192> weight= 0.016 ks=< 0.200 0.000 0.200 >, k=< 0.192 0.000 0.192> weight= 0.016 ks=< 0.000 0.000 0.200 >, k=< 0.000 0.000 0.192> weight= 0.016 ks=< 0.200 0.000 -0.200 >, k=< 0.192 0.000 -0.192> weight= 0.016 ks=< 0.400 0.000 -0.200 >, k=< 0.383 0.000 -0.192> weight= 0.016 ks=< 0.400 -0.200 0.200 >, k=< 0.383 -0.192 0.192> weight= 0.016 ks=< 0.200 -0.200 0.200 >, k=< 0.192 -0.192 0.192> weight= 0.016 ks=< 0.000 0.200 -0.200 >, k=< 0.000 0.192 -0.192> weight= 0.016 ks=< 0.200 0.200 -0.200 >, k=< 0.192 0.192 -0.192> weight= 0.016 ks=< 0.400 0.200 -0.200 >, k=< 0.383 0.192 -0.192> weight= 0.016 ks=< 0.400 -0.400 0.200 >, k=< 0.383 -0.383 0.192> weight= 0.016 ks=< -0.200 0.400 -0.200 >, k=< -0.192 0.383 -0.192> weight= 0.016 ks=< 0.000 0.400 -0.200 >, k=< 0.000 0.383 -0.192> weight= 0.016 ks=< 0.200 0.400 -0.200 >, k=< 0.192 0.383 -0.192> weight= 0.016 ks=< 0.400 0.400 -0.200 >, k=< 0.383 0.383 -0.192> weight= 0.016 ks=< 0.400 0.400 0.000 >, k=< 0.383 0.383 0.000> weight= 0.016 ks=< 0.200 0.400 0.000 >, k=< 0.192 0.383 0.000> weight= 0.016 ks=< 0.000 0.400 0.000 >, k=< 0.000 0.383 0.000> weight= 0.016 ks=< -0.200 0.400 0.000 >, k=< -0.192 0.383 0.000> weight= 0.016 ks=< 0.400 -0.400 0.000 >, k=< 0.383 -0.383 0.000> weight= 0.016 ks=< 0.400 0.200 0.000 >, k=< 0.383 0.192 0.000> weight= 0.016 ks=< 0.200 0.200 0.000 >, k=< 0.192 0.192 0.000> weight= 0.016 ks=< 0.000 0.200 0.000 >, k=< 0.000 0.192 0.000> weight= 0.016 ks=< 0.200 -0.200 0.000 >, k=< 0.192 -0.192 0.000> weight= 0.016 ks=< 0.400 -0.200 0.000 >, k=< 0.383 -0.192 0.000> weight= 0.016 ks=< 0.400 0.000 0.000 >, k=< 0.383 0.000 0.000> weight= 0.016 ks=< 0.200 0.000 0.000 >, k=< 0.192 0.000 0.000> weight= 0.008 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13397 waves 13397 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4750 waves 4750 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4750 waves 4750 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 15 cutoff= 50.000 fft= 32x 32x 32( 4750 waves 4750 per task) wavefnc 16 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 17 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 18 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 19 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 20 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 21 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 22 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 23 cutoff= 50.000 fft= 32x 32x 32( 4750 waves 4750 per task) wavefnc 24 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 25 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 26 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 27 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 28 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 29 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 30 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 31 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 32 cutoff= 50.000 fft= 32x 32x 32( 4776 waves 4776 per task) wavefnc 33 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 34 cutoff= 50.000 fft= 32x 32x 32( 4776 waves 4776 per task) wavefnc 35 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 36 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 37 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 38 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 39 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 40 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 41 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 42 cutoff= 50.000 fft= 32x 32x 32( 4776 waves 4776 per task) wavefnc 43 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 44 cutoff= 50.000 fft= 32x 32x 32( 4776 waves 4776 per task) wavefnc 45 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 46 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 47 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 48 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 49 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 50 cutoff= 50.000 fft= 32x 32x 32( 4738 waves 4738 per task) wavefnc 51 cutoff= 50.000 fft= 32x 32x 32( 4750 waves 4750 per task) wavefnc 52 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 53 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 54 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 55 cutoff= 50.000 fft= 32x 32x 32( 4750 waves 4750 per task) wavefnc 56 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 57 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 58 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 59 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 60 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 61 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 62 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 63 cutoff= 50.000 fft= 32x 32x 32( 4729 waves 4729 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 19:00:47 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1654386482E+03 -0.90136E+01 0.45141E-01 0.64660E+00 2 -0.1670690264E+03 -0.16304E+01 0.27884E-01 0.44317E+00 3 -0.1691349788E+03 -0.20660E+01 0.16072E-01 0.21708E+00 4 -0.1709247204E+03 -0.17897E+01 0.38062E-02 0.61636E-01 5 -0.1712260952E+03 -0.30137E+00 0.33666E-02 0.34101E-01 6 -0.1712602222E+03 -0.34127E-01 0.67939E-02 0.20925E-01 7 -0.1713129691E+03 -0.52747E-01 0.54121E-03 0.69538E-02 8 -0.1713325218E+03 -0.19553E-01 0.22961E-03 0.38767E-02 9 -0.1713382651E+03 -0.57433E-02 0.14973E-03 0.28626E-02 10 -0.1713455097E+03 -0.72445E-02 0.11793E-03 0.20652E-02 11 -0.1713469240E+03 -0.14143E-02 0.10463E-03 0.14752E-02 12 -0.1713509346E+03 -0.40106E-02 0.61885E-04 0.10484E-02 13 -0.1713516901E+03 -0.75546E-03 0.56059E-04 0.78674E-03 14 -0.1713529411E+03 -0.12510E-02 0.45931E-04 0.58285E-03 15 -0.1713534199E+03 -0.47884E-03 0.31400E-04 0.45126E-03 16 -0.1713540981E+03 -0.67817E-03 0.24406E-04 0.32929E-03 17 -0.1713544514E+03 -0.35327E-03 0.16335E-04 0.25793E-03 18 -0.1713549629E+03 -0.51156E-03 0.15697E-04 0.18223E-03 19 -0.1713551908E+03 -0.22785E-03 0.77572E-05 0.14432E-03 20 -0.1713554846E+03 -0.29382E-03 0.80931E-05 0.10220E-03 21 -0.1713556319E+03 -0.14729E-03 0.36489E-05 0.82770E-04 22 -0.1713557916E+03 -0.15969E-03 0.52974E-05 0.59778E-04 23 -0.1713558741E+03 -0.82554E-04 0.29740E-05 0.46787E-04 24 -0.1713559798E+03 -0.10561E-03 0.25852E-05 0.32046E-04 25 -0.1713560332E+03 -0.53410E-04 0.84641E-06 0.25571E-04 26 -0.1713560875E+03 -0.54301E-04 0.14402E-05 0.18866E-04 27 -0.1713561188E+03 -0.31286E-04 0.75800E-06 0.14966E-04 28 -0.1713561538E+03 -0.35079E-04 0.85878E-06 0.10592E-04 29 -0.1713561703E+03 -0.16441E-04 0.34763E-06 0.83683E-05 30 -0.1713561927E+03 -0.22449E-04 0.48190E-06 0.57735E-05 31 -0.1713562030E+03 -0.10234E-04 0.10037E-06 0.46687E-05 32 -0.1713562109E+03 -0.79025E-05 0.24475E-06 0.35967E-05 33 -0.1713562172E+03 -0.63147E-05 0.13440E-06 0.28745E-05 34 -0.1713562197E+03 -0.25222E-05 0.16430E-06 0.22721E-05 35 -0.1713562242E+03 -0.44682E-05 0.14850E-06 0.16889E-05 36 -0.1713562269E+03 -0.27064E-05 0.96071E-07 0.12350E-05 37 -0.1713562294E+03 -0.25732E-05 0.61282E-07 0.89512E-06 38 -0.1713562311E+03 -0.16205E-05 0.36010E-07 0.68102E-06 39 -0.1713562324E+03 -0.13525E-05 0.33017E-07 0.52225E-06 40 -0.1713562334E+03 -0.97697E-06 0.31262E-07 0.39597E-06 41 -0.1713562343E+03 -0.90481E-06 0.19555E-07 0.29300E-06 42 -0.1713562349E+03 -0.61295E-06 0.14219E-07 0.22107E-06 43 -0.1713562355E+03 -0.55482E-06 0.11932E-07 0.16849E-06 44 -0.1713562359E+03 -0.42695E-06 0.12450E-07 0.12508E-06 45 -0.1713562363E+03 -0.42780E-06 0.96182E-08 0.87665E-07 46 -0.1713562367E+03 -0.36644E-06 0.65703E-08 0.59700E-07 47 -0.1713562370E+03 -0.30201E-06 0.43626E-08 0.40528E-07 48 -0.1713562372E+03 -0.25701E-06 0.23036E-08 0.27743E-07 49 -0.1713562375E+03 -0.21196E-06 0.20996E-08 0.19205E-07 50 -0.1713562377E+03 -0.20260E-06 0.96417E-09 0.13080E-07 51 -0.1713562378E+03 -0.17177E-06 0.71703E-09 0.90845E-08 52 -0.1713562380E+03 -0.17387E-06 0.69570E-09 0.64062E-08 53 -0.1713562382E+03 -0.15124E-06 0.77657E-09 0.45040E-08 54 -0.1713562383E+03 -0.13471E-06 0.36485E-09 0.32773E-08 55 -0.1713562384E+03 -0.12276E-06 0.43366E-10 0.28241E-08 56 -0.1713562385E+03 -0.11310E-06 0.10407E-10 0.27919E-08 57 -0.1713562386E+03 -0.10503E-06 0.33480E-10 0.29349E-08 58 -0.1713562387E+03 -0.96966E-07 0.60896E-10 0.31576E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 19:10:20 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713568868E+03 ( -0.42839E+02/ion) total orbital energy: 0.1992717037E+02 ( 0.83030E+00/electron) hartree energy : 0.2368935229E+02 ( 0.98706E+00/electron) exc-corr energy : -0.6524212404E+02 ( -0.27184E+01/electron) ion-ion energy : -0.1398601885E+03 ( -0.34965E+02/ion) smearing energy : -0.6481201036E-03 ( -0.27005E-04/electron) K.S. kinetic energy : 0.1540176018E+03 ( 0.64174E+01/electron) K.S. V_l energy : 0.5608568009E+02 ( 0.23369E+01/electron) K.S. V_nl energy : -0.1596252175E+03 ( -0.66511E+01/electron) K.S. V_Hart energy : 0.4737870458E+02 ( 0.19741E+01/electron) K.S. V_xc energy : -0.3750831511E+02 ( -0.15628E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.6081717079E+00 Fermi energy = 0.5790542E+00 ( 15.757eV) Brillouin zone point: 1 weight= 0.016000 k =< 0.400 0.400 0.400> . =< 0.383 0.383 0.383> orbital energies: 0.6270523E+00 ( 17.063eV) occ=0.000 0.6270192E+00 ( 17.062eV) occ=0.000 0.6269862E+00 ( 17.061eV) occ=0.000 0.5797225E+00 ( 15.775eV) occ=0.339 0.5797201E+00 ( 15.775eV) occ=0.340 0.5797158E+00 ( 15.775eV) occ=0.341 0.5736460E+00 ( 15.610eV) occ=0.996 0.5736448E+00 ( 15.610eV) occ=0.996 0.5289444E+00 ( 14.393eV) occ=1.000 0.5266576E+00 ( 14.331eV) occ=1.000 0.5266309E+00 ( 14.330eV) occ=1.000 0.5266036E+00 ( 14.330eV) occ=1.000 0.5116040E+00 ( 13.922eV) occ=1.000 0.5115952E+00 ( 13.921eV) occ=1.000 0.5115898E+00 ( 13.921eV) occ=1.000 0.5078483E+00 ( 13.819eV) occ=1.000 0.5078377E+00 ( 13.819eV) occ=1.000 0.4980602E+00 ( 13.553eV) occ=1.000 0.4980428E+00 ( 13.553eV) occ=1.000 0.4980233E+00 ( 13.552eV) occ=1.000 0.4163864E+00 ( 11.331eV) occ=1.000 0.4163753E+00 ( 11.330eV) occ=1.000 0.4163631E+00 ( 11.330eV) occ=1.000 0.3987933E+00 ( 10.852eV) occ=1.000 Brillouin zone point: 2 weight= 0.016000 k =< 0.200 0.400 0.400> . =< 0.192 0.383 0.383> orbital energies: 0.6965594E+00 ( 18.954eV) occ=0.000 0.6359014E+00 ( 17.304eV) occ=0.000 0.6358798E+00 ( 17.303eV) occ=0.000 0.5860606E+00 ( 15.948eV) occ=0.001 0.5720463E+00 ( 15.566eV) occ=0.999 0.5708801E+00 ( 15.535eV) occ=1.000 0.5708627E+00 ( 15.534eV) occ=1.000 0.5561140E+00 ( 15.133eV) occ=1.000 0.5257298E+00 ( 14.306eV) occ=1.000 0.5247094E+00 ( 14.278eV) occ=1.000 0.5246819E+00 ( 14.277eV) occ=1.000 0.5161523E+00 ( 14.045eV) occ=1.000 0.5073009E+00 ( 13.804eV) occ=1.000 0.5034564E+00 ( 13.700eV) occ=1.000 0.4984846E+00 ( 13.565eV) occ=1.000 0.4984741E+00 ( 13.564eV) occ=1.000 0.4923630E+00 ( 13.398eV) occ=1.000 0.4846814E+00 ( 13.189eV) occ=1.000 0.4846283E+00 ( 13.188eV) occ=1.000 0.4799793E+00 ( 13.061eV) occ=1.000 0.4382264E+00 ( 11.925eV) occ=1.000 0.4244891E+00 ( 11.551eV) occ=1.000 0.4244839E+00 ( 11.551eV) occ=1.000 0.3846348E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 3 weight= 0.016000 k =< 0.000 0.400 0.400> . =< 0.000 0.383 0.383> orbital energies: 0.7089476E+00 ( 19.292eV) occ=0.000 0.6390140E+00 ( 17.389eV) occ=0.000 0.6390083E+00 ( 17.388eV) occ=0.000 0.5926041E+00 ( 16.126eV) occ=0.000 0.5610479E+00 ( 15.267eV) occ=1.000 0.5541173E+00 ( 15.078eV) occ=1.000 0.5541039E+00 ( 15.078eV) occ=1.000 0.5411092E+00 ( 14.724eV) occ=1.000 0.5410738E+00 ( 14.723eV) occ=1.000 0.5387831E+00 ( 14.661eV) occ=1.000 0.5363633E+00 ( 14.595eV) occ=1.000 0.5321277E+00 ( 14.480eV) occ=1.000 0.5051805E+00 ( 13.747eV) occ=1.000 0.4878124E+00 ( 13.274eV) occ=1.000 0.4878102E+00 ( 13.274eV) occ=1.000 0.4875976E+00 ( 13.268eV) occ=1.000 0.4807385E+00 ( 13.082eV) occ=1.000 0.4741794E+00 ( 12.903eV) occ=1.000 0.4741778E+00 ( 12.903eV) occ=1.000 0.4720055E+00 ( 12.844eV) occ=1.000 0.4535888E+00 ( 12.343eV) occ=1.000 0.4308549E+00 ( 11.724eV) occ=1.000 0.4308082E+00 ( 11.723eV) occ=1.000 0.3779770E+00 ( 10.285eV) occ=1.000 Brillouin zone point: 4 weight= 0.016000 k =< -0.200 0.400 0.400> . =< -0.192 0.383 0.383> orbital energies: 0.6965584E+00 ( 18.954eV) occ=0.000 0.6359018E+00 ( 17.304eV) occ=0.000 0.6358801E+00 ( 17.303eV) occ=0.000 0.5860603E+00 ( 15.948eV) occ=0.001 0.5720453E+00 ( 15.566eV) occ=0.999 0.5708794E+00 ( 15.535eV) occ=1.000 0.5708625E+00 ( 15.534eV) occ=1.000 0.5561140E+00 ( 15.133eV) occ=1.000 0.5257294E+00 ( 14.306eV) occ=1.000 0.5247077E+00 ( 14.278eV) occ=1.000 0.5246802E+00 ( 14.277eV) occ=1.000 0.5161534E+00 ( 14.045eV) occ=1.000 0.5072995E+00 ( 13.804eV) occ=1.000 0.5034547E+00 ( 13.700eV) occ=1.000 0.4984850E+00 ( 13.565eV) occ=1.000 0.4984753E+00 ( 13.564eV) occ=1.000 0.4923644E+00 ( 13.398eV) occ=1.000 0.4846815E+00 ( 13.189eV) occ=1.000 0.4846287E+00 ( 13.188eV) occ=1.000 0.4799797E+00 ( 13.061eV) occ=1.000 0.4382267E+00 ( 11.925eV) occ=1.000 0.4244892E+00 ( 11.551eV) occ=1.000 0.4244843E+00 ( 11.551eV) occ=1.000 0.3846361E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 5 weight= 0.016000 k =< -0.400 0.400 0.400> . =< -0.383 0.383 0.383> orbital energies: 0.6270531E+00 ( 17.063eV) occ=0.000 0.6270172E+00 ( 17.062eV) occ=0.000 0.6269866E+00 ( 17.061eV) occ=0.000 0.5797214E+00 ( 15.775eV) occ=0.339 0.5797190E+00 ( 15.775eV) occ=0.340 0.5797151E+00 ( 15.775eV) occ=0.341 0.5736473E+00 ( 15.610eV) occ=0.996 0.5736436E+00 ( 15.610eV) occ=0.996 0.5289476E+00 ( 14.394eV) occ=1.000 0.5266580E+00 ( 14.331eV) occ=1.000 0.5266287E+00 ( 14.330eV) occ=1.000 0.5266038E+00 ( 14.330eV) occ=1.000 0.5116013E+00 ( 13.921eV) occ=1.000 0.5115943E+00 ( 13.921eV) occ=1.000 0.5115885E+00 ( 13.921eV) occ=1.000 0.5078437E+00 ( 13.819eV) occ=1.000 0.5078417E+00 ( 13.819eV) occ=1.000 0.4980620E+00 ( 13.553eV) occ=1.000 0.4980443E+00 ( 13.553eV) occ=1.000 0.4980249E+00 ( 13.552eV) occ=1.000 0.4163865E+00 ( 11.331eV) occ=1.000 0.4163746E+00 ( 11.330eV) occ=1.000 0.4163632E+00 ( 11.330eV) occ=1.000 0.3987948E+00 ( 10.852eV) occ=1.000 Brillouin zone point: 6 weight= 0.016000 k =< 0.400 0.200 0.400> . =< 0.383 0.192 0.383> orbital energies: 0.6965615E+00 ( 18.955eV) occ=0.000 0.6358889E+00 ( 17.304eV) occ=0.000 0.6358875E+00 ( 17.304eV) occ=0.000 0.5860609E+00 ( 15.948eV) occ=0.001 0.5720465E+00 ( 15.566eV) occ=0.999 0.5708729E+00 ( 15.534eV) occ=1.000 0.5708712E+00 ( 15.534eV) occ=1.000 0.5561134E+00 ( 15.133eV) occ=1.000 0.5257281E+00 ( 14.306eV) occ=1.000 0.5246979E+00 ( 14.278eV) occ=1.000 0.5246955E+00 ( 14.278eV) occ=1.000 0.5161506E+00 ( 14.045eV) occ=1.000 0.5073023E+00 ( 13.805eV) occ=1.000 0.5034573E+00 ( 13.700eV) occ=1.000 0.4984807E+00 ( 13.564eV) occ=1.000 0.4984764E+00 ( 13.564eV) occ=1.000 0.4923636E+00 ( 13.398eV) occ=1.000 0.4846556E+00 ( 13.188eV) occ=1.000 0.4846542E+00 ( 13.188eV) occ=1.000 0.4799806E+00 ( 13.061eV) occ=1.000 0.4382263E+00 ( 11.925eV) occ=1.000 0.4244867E+00 ( 11.551eV) occ=1.000 0.4244850E+00 ( 11.551eV) occ=1.000 0.3846352E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 7 weight= 0.016000 k =< 0.200 0.200 0.400> . =< 0.192 0.192 0.383> orbital energies: 0.7399857E+00 ( 20.136eV) occ=0.000 0.7399751E+00 ( 20.136eV) occ=0.000 0.5962995E+00 ( 16.226eV) occ=0.000 0.5775871E+00 ( 15.717eV) occ=0.813 0.5773577E+00 ( 15.711eV) occ=0.845 0.5773568E+00 ( 15.711eV) occ=0.845 0.5647454E+00 ( 15.368eV) occ=1.000 0.5541315E+00 ( 15.079eV) occ=1.000 0.5400407E+00 ( 14.695eV) occ=1.000 0.5400383E+00 ( 14.695eV) occ=1.000 0.5333963E+00 ( 14.515eV) occ=1.000 0.5201542E+00 ( 14.154eV) occ=1.000 0.5126859E+00 ( 13.951eV) occ=1.000 0.5041907E+00 ( 13.720eV) occ=1.000 0.4964126E+00 ( 13.508eV) occ=1.000 0.4964106E+00 ( 13.508eV) occ=1.000 0.4850421E+00 ( 13.199eV) occ=1.000 0.4688544E+00 ( 12.758eV) occ=1.000 0.4644963E+00 ( 12.640eV) occ=1.000 0.4644957E+00 ( 12.640eV) occ=1.000 0.4495945E+00 ( 12.234eV) occ=1.000 0.4495939E+00 ( 12.234eV) occ=1.000 0.4074411E+00 ( 11.087eV) occ=1.000 0.3464841E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 8 weight= 0.016000 k =< 0.000 0.200 0.400> . =< 0.000 0.192 0.383> orbital energies: 0.8206200E+00 ( 22.330eV) occ=0.000 0.7325328E+00 ( 19.933eV) occ=0.000 0.5909738E+00 ( 16.081eV) occ=0.000 0.5763408E+00 ( 15.683eV) occ=0.938 0.5759392E+00 ( 15.672eV) occ=0.958 0.5666445E+00 ( 15.419eV) occ=1.000 0.5555333E+00 ( 15.117eV) occ=1.000 0.5528184E+00 ( 15.043eV) occ=1.000 0.5512165E+00 ( 14.999eV) occ=1.000 0.5483909E+00 ( 14.923eV) occ=1.000 0.5386844E+00 ( 14.658eV) occ=1.000 0.5297089E+00 ( 14.414eV) occ=1.000 0.5147379E+00 ( 14.007eV) occ=1.000 0.5085545E+00 ( 13.839eV) occ=1.000 0.4964867E+00 ( 13.510eV) occ=1.000 0.4880712E+00 ( 13.281eV) occ=1.000 0.4819368E+00 ( 13.114eV) occ=1.000 0.4668758E+00 ( 12.704eV) occ=1.000 0.4633185E+00 ( 12.608eV) occ=1.000 0.4613187E+00 ( 12.553eV) occ=1.000 0.4526381E+00 ( 12.317eV) occ=1.000 0.4484885E+00 ( 12.204eV) occ=1.000 0.3982660E+00 ( 10.837eV) occ=1.000 0.3312536E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 9 weight= 0.016000 k =< -0.200 0.200 0.400> . =< -0.192 0.192 0.383> orbital energies: 0.7399771E+00 ( 20.136eV) occ=0.000 0.7399749E+00 ( 20.136eV) occ=0.000 0.5963009E+00 ( 16.226eV) occ=0.000 0.5775868E+00 ( 15.717eV) occ=0.813 0.5773562E+00 ( 15.711eV) occ=0.845 0.5773555E+00 ( 15.711eV) occ=0.846 0.5647447E+00 ( 15.368eV) occ=1.000 0.5541323E+00 ( 15.079eV) occ=1.000 0.5400399E+00 ( 14.695eV) occ=1.000 0.5400377E+00 ( 14.695eV) occ=1.000 0.5333942E+00 ( 14.515eV) occ=1.000 0.5201507E+00 ( 14.154eV) occ=1.000 0.5126888E+00 ( 13.951eV) occ=1.000 0.5041923E+00 ( 13.720eV) occ=1.000 0.4964116E+00 ( 13.508eV) occ=1.000 0.4964097E+00 ( 13.508eV) occ=1.000 0.4850427E+00 ( 13.199eV) occ=1.000 0.4688548E+00 ( 12.758eV) occ=1.000 0.4644962E+00 ( 12.640eV) occ=1.000 0.4644958E+00 ( 12.640eV) occ=1.000 0.4495957E+00 ( 12.234eV) occ=1.000 0.4495949E+00 ( 12.234eV) occ=1.000 0.4074426E+00 ( 11.087eV) occ=1.000 0.3464849E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 10 weight= 0.016000 k =< -0.400 0.200 0.400> . =< -0.383 0.192 0.383> orbital energies: 0.6965588E+00 ( 18.954eV) occ=0.000 0.6358901E+00 ( 17.304eV) occ=0.000 0.6358889E+00 ( 17.304eV) occ=0.000 0.5860603E+00 ( 15.948eV) occ=0.001 0.5720455E+00 ( 15.566eV) occ=0.999 0.5708718E+00 ( 15.534eV) occ=1.000 0.5708711E+00 ( 15.534eV) occ=1.000 0.5561135E+00 ( 15.133eV) occ=1.000 0.5257282E+00 ( 14.306eV) occ=1.000 0.5246954E+00 ( 14.278eV) occ=1.000 0.5246928E+00 ( 14.278eV) occ=1.000 0.5161528E+00 ( 14.045eV) occ=1.000 0.5072998E+00 ( 13.804eV) occ=1.000 0.5034549E+00 ( 13.700eV) occ=1.000 0.4984819E+00 ( 13.564eV) occ=1.000 0.4984781E+00 ( 13.564eV) occ=1.000 0.4923652E+00 ( 13.398eV) occ=1.000 0.4846566E+00 ( 13.188eV) occ=1.000 0.4846541E+00 ( 13.188eV) occ=1.000 0.4799806E+00 ( 13.061eV) occ=1.000 0.4382262E+00 ( 11.925eV) occ=1.000 0.4244870E+00 ( 11.551eV) occ=1.000 0.4244863E+00 ( 11.551eV) occ=1.000 0.3846361E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 11 weight= 0.016000 k =< 0.400 0.000 0.400> . =< 0.383 0.000 0.383> orbital energies: 0.7089494E+00 ( 19.292eV) occ=0.000 0.6390091E+00 ( 17.388eV) occ=0.000 0.6390081E+00 ( 17.388eV) occ=0.000 0.5926041E+00 ( 16.126eV) occ=0.000 0.5610486E+00 ( 15.267eV) occ=1.000 0.5541130E+00 ( 15.078eV) occ=1.000 0.5541107E+00 ( 15.078eV) occ=1.000 0.5410919E+00 ( 14.724eV) occ=1.000 0.5410910E+00 ( 14.724eV) occ=1.000 0.5387806E+00 ( 14.661eV) occ=1.000 0.5363635E+00 ( 14.595eV) occ=1.000 0.5321253E+00 ( 14.480eV) occ=1.000 0.5051816E+00 ( 13.747eV) occ=1.000 0.4878112E+00 ( 13.274eV) occ=1.000 0.4878097E+00 ( 13.274eV) occ=1.000 0.4875982E+00 ( 13.268eV) occ=1.000 0.4807394E+00 ( 13.082eV) occ=1.000 0.4741806E+00 ( 12.903eV) occ=1.000 0.4741788E+00 ( 12.903eV) occ=1.000 0.4720069E+00 ( 12.844eV) occ=1.000 0.4535889E+00 ( 12.343eV) occ=1.000 0.4308313E+00 ( 11.724eV) occ=1.000 0.4308294E+00 ( 11.724eV) occ=1.000 0.3779780E+00 ( 10.285eV) occ=1.000 Brillouin zone point: 12 weight= 0.016000 k =< 0.200 0.000 0.400> . =< 0.192 0.000 0.383> orbital energies: 0.8218783E+00 ( 22.365eV) occ=0.000 0.7325291E+00 ( 19.933eV) occ=0.000 0.5909726E+00 ( 16.081eV) occ=0.000 0.5763410E+00 ( 15.683eV) occ=0.938 0.5759395E+00 ( 15.672eV) occ=0.958 0.5666444E+00 ( 15.419eV) occ=1.000 0.5555327E+00 ( 15.117eV) occ=1.000 0.5528203E+00 ( 15.043eV) occ=1.000 0.5512173E+00 ( 15.000eV) occ=1.000 0.5483894E+00 ( 14.923eV) occ=1.000 0.5386824E+00 ( 14.658eV) occ=1.000 0.5297098E+00 ( 14.414eV) occ=1.000 0.5147384E+00 ( 14.007eV) occ=1.000 0.5085538E+00 ( 13.839eV) occ=1.000 0.4964878E+00 ( 13.510eV) occ=1.000 0.4880693E+00 ( 13.281eV) occ=1.000 0.4819373E+00 ( 13.114eV) occ=1.000 0.4668775E+00 ( 12.704eV) occ=1.000 0.4633188E+00 ( 12.608eV) occ=1.000 0.4613180E+00 ( 12.553eV) occ=1.000 0.4526387E+00 ( 12.317eV) occ=1.000 0.4484881E+00 ( 12.204eV) occ=1.000 0.3982654E+00 ( 10.837eV) occ=1.000 0.3312542E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 13 weight= 0.016000 k =< 0.000 0.000 0.400> . =< 0.000 0.000 0.383> orbital energies: 0.8306572E+00 ( 22.604eV) occ=0.000 0.8306560E+00 ( 22.603eV) occ=0.000 0.5865032E+00 ( 15.960eV) occ=0.001 0.5865023E+00 ( 15.960eV) occ=0.001 0.5690487E+00 ( 15.485eV) occ=1.000 0.5602110E+00 ( 15.244eV) occ=1.000 0.5528464E+00 ( 15.044eV) occ=1.000 0.5528438E+00 ( 15.044eV) occ=1.000 0.5513114E+00 ( 15.002eV) occ=1.000 0.5513087E+00 ( 15.002eV) occ=1.000 0.5314398E+00 ( 14.461eV) occ=1.000 0.5291133E+00 ( 14.398eV) occ=1.000 0.5291098E+00 ( 14.398eV) occ=1.000 0.5289213E+00 ( 14.393eV) occ=1.000 0.4989996E+00 ( 13.579eV) occ=1.000 0.4989980E+00 ( 13.579eV) occ=1.000 0.4810990E+00 ( 13.091eV) occ=1.000 0.4638602E+00 ( 12.622eV) occ=1.000 0.4638587E+00 ( 12.622eV) occ=1.000 0.4593633E+00 ( 12.500eV) occ=1.000 0.4440710E+00 ( 12.084eV) occ=1.000 0.4440704E+00 ( 12.084eV) occ=1.000 0.3842160E+00 ( 10.455eV) occ=1.000 0.3136477E+00 ( 8.535eV) occ=1.000 Brillouin zone point: 14 weight= 0.016000 k =< -0.200 0.000 0.400> . =< -0.192 0.000 0.383> orbital energies: 0.8625814E+00 ( 23.472eV) occ=0.000 0.7325306E+00 ( 19.933eV) occ=0.000 0.5909728E+00 ( 16.081eV) occ=0.000 0.5763408E+00 ( 15.683eV) occ=0.938 0.5759394E+00 ( 15.672eV) occ=0.958 0.5666447E+00 ( 15.419eV) occ=1.000 0.5555324E+00 ( 15.117eV) occ=1.000 0.5528202E+00 ( 15.043eV) occ=1.000 0.5512169E+00 ( 14.999eV) occ=1.000 0.5483899E+00 ( 14.923eV) occ=1.000 0.5386828E+00 ( 14.658eV) occ=1.000 0.5297101E+00 ( 14.414eV) occ=1.000 0.5147375E+00 ( 14.007eV) occ=1.000 0.5085544E+00 ( 13.839eV) occ=1.000 0.4964883E+00 ( 13.510eV) occ=1.000 0.4880700E+00 ( 13.281eV) occ=1.000 0.4819372E+00 ( 13.114eV) occ=1.000 0.4668773E+00 ( 12.704eV) occ=1.000 0.4633186E+00 ( 12.608eV) occ=1.000 0.4613175E+00 ( 12.553eV) occ=1.000 0.4526384E+00 ( 12.317eV) occ=1.000 0.4484883E+00 ( 12.204eV) occ=1.000 0.3982659E+00 ( 10.837eV) occ=1.000 0.3312537E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 15 weight= 0.016000 k =< 0.400 0.000 -0.400> . =< 0.383 0.000 -0.383> orbital energies: 0.7091552E+00 ( 19.297eV) occ=0.000 0.6390101E+00 ( 17.388eV) occ=0.000 0.6390090E+00 ( 17.388eV) occ=0.000 0.5926040E+00 ( 16.126eV) occ=0.000 0.5610486E+00 ( 15.267eV) occ=1.000 0.5541127E+00 ( 15.078eV) occ=1.000 0.5541107E+00 ( 15.078eV) occ=1.000 0.5410913E+00 ( 14.724eV) occ=1.000 0.5410903E+00 ( 14.724eV) occ=1.000 0.5387814E+00 ( 14.661eV) occ=1.000 0.5363638E+00 ( 14.595eV) occ=1.000 0.5321261E+00 ( 14.480eV) occ=1.000 0.5051805E+00 ( 13.747eV) occ=1.000 0.4878118E+00 ( 13.274eV) occ=1.000 0.4878105E+00 ( 13.274eV) occ=1.000 0.4875987E+00 ( 13.268eV) occ=1.000 0.4807396E+00 ( 13.082eV) occ=1.000 0.4741803E+00 ( 12.903eV) occ=1.000 0.4741784E+00 ( 12.903eV) occ=1.000 0.4720063E+00 ( 12.844eV) occ=1.000 0.4535880E+00 ( 12.343eV) occ=1.000 0.4308320E+00 ( 11.724eV) occ=1.000 0.4308303E+00 ( 11.724eV) occ=1.000 0.3779771E+00 ( 10.285eV) occ=1.000 Brillouin zone point: 16 weight= 0.016000 k =< 0.400 -0.200 0.400> . =< 0.383 -0.192 0.383> orbital energies: 0.6965599E+00 ( 18.955eV) occ=0.000 0.6358894E+00 ( 17.304eV) occ=0.000 0.6358884E+00 ( 17.304eV) occ=0.000 0.5860603E+00 ( 15.948eV) occ=0.001 0.5720449E+00 ( 15.566eV) occ=0.999 0.5708719E+00 ( 15.534eV) occ=1.000 0.5708707E+00 ( 15.534eV) occ=1.000 0.5561133E+00 ( 15.133eV) occ=1.000 0.5257275E+00 ( 14.306eV) occ=1.000 0.5246956E+00 ( 14.278eV) occ=1.000 0.5246924E+00 ( 14.278eV) occ=1.000 0.5161524E+00 ( 14.045eV) occ=1.000 0.5073002E+00 ( 13.804eV) occ=1.000 0.5034546E+00 ( 13.700eV) occ=1.000 0.4984817E+00 ( 13.564eV) occ=1.000 0.4984781E+00 ( 13.564eV) occ=1.000 0.4923660E+00 ( 13.398eV) occ=1.000 0.4846562E+00 ( 13.188eV) occ=1.000 0.4846545E+00 ( 13.188eV) occ=1.000 0.4799814E+00 ( 13.061eV) occ=1.000 0.4382268E+00 ( 11.925eV) occ=1.000 0.4244867E+00 ( 11.551eV) occ=1.000 0.4244859E+00 ( 11.551eV) occ=1.000 0.3846373E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 17 weight= 0.016000 k =< 0.200 -0.200 0.400> . =< 0.192 -0.192 0.383> orbital energies: 0.7399758E+00 ( 20.136eV) occ=0.000 0.7399745E+00 ( 20.136eV) occ=0.000 0.5963008E+00 ( 16.226eV) occ=0.000 0.5775863E+00 ( 15.717eV) occ=0.813 0.5773561E+00 ( 15.711eV) occ=0.846 0.5773553E+00 ( 15.711eV) occ=0.846 0.5647445E+00 ( 15.368eV) occ=1.000 0.5541315E+00 ( 15.079eV) occ=1.000 0.5400394E+00 ( 14.695eV) occ=1.000 0.5400374E+00 ( 14.695eV) occ=1.000 0.5333937E+00 ( 14.514eV) occ=1.000 0.5201515E+00 ( 14.154eV) occ=1.000 0.5126884E+00 ( 13.951eV) occ=1.000 0.5041923E+00 ( 13.720eV) occ=1.000 0.4964111E+00 ( 13.508eV) occ=1.000 0.4964093E+00 ( 13.508eV) occ=1.000 0.4850433E+00 ( 13.199eV) occ=1.000 0.4688545E+00 ( 12.758eV) occ=1.000 0.4644965E+00 ( 12.640eV) occ=1.000 0.4644963E+00 ( 12.640eV) occ=1.000 0.4495959E+00 ( 12.234eV) occ=1.000 0.4495952E+00 ( 12.234eV) occ=1.000 0.4074420E+00 ( 11.087eV) occ=1.000 0.3464860E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 18 weight= 0.016000 k =< 0.000 -0.200 0.400> . =< 0.000 -0.192 0.383> orbital energies: 0.8625811E+00 ( 23.472eV) occ=0.000 0.7325299E+00 ( 19.933eV) occ=0.000 0.5909728E+00 ( 16.081eV) occ=0.000 0.5763404E+00 ( 15.683eV) occ=0.938 0.5759395E+00 ( 15.672eV) occ=0.958 0.5666448E+00 ( 15.419eV) occ=1.000 0.5555337E+00 ( 15.117eV) occ=1.000 0.5528187E+00 ( 15.043eV) occ=1.000 0.5512168E+00 ( 14.999eV) occ=1.000 0.5483902E+00 ( 14.923eV) occ=1.000 0.5386838E+00 ( 14.658eV) occ=1.000 0.5297080E+00 ( 14.414eV) occ=1.000 0.5147387E+00 ( 14.007eV) occ=1.000 0.5085543E+00 ( 13.839eV) occ=1.000 0.4964864E+00 ( 13.510eV) occ=1.000 0.4880709E+00 ( 13.281eV) occ=1.000 0.4819371E+00 ( 13.114eV) occ=1.000 0.4668760E+00 ( 12.704eV) occ=1.000 0.4633186E+00 ( 12.608eV) occ=1.000 0.4613196E+00 ( 12.553eV) occ=1.000 0.4526383E+00 ( 12.317eV) occ=1.000 0.4484881E+00 ( 12.204eV) occ=1.000 0.3982654E+00 ( 10.837eV) occ=1.000 0.3312543E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 19 weight= 0.016000 k =< 0.200 0.200 -0.400> . =< 0.192 0.192 -0.383> orbital energies: 0.7399776E+00 ( 20.136eV) occ=0.000 0.7399758E+00 ( 20.136eV) occ=0.000 0.5962993E+00 ( 16.226eV) occ=0.000 0.5775867E+00 ( 15.717eV) occ=0.813 0.5773576E+00 ( 15.711eV) occ=0.845 0.5773566E+00 ( 15.711eV) occ=0.845 0.5647457E+00 ( 15.368eV) occ=1.000 0.5541315E+00 ( 15.079eV) occ=1.000 0.5400403E+00 ( 14.695eV) occ=1.000 0.5400385E+00 ( 14.695eV) occ=1.000 0.5333967E+00 ( 14.515eV) occ=1.000 0.5201541E+00 ( 14.154eV) occ=1.000 0.5126855E+00 ( 13.951eV) occ=1.000 0.5041911E+00 ( 13.720eV) occ=1.000 0.4964124E+00 ( 13.508eV) occ=1.000 0.4964110E+00 ( 13.508eV) occ=1.000 0.4850425E+00 ( 13.199eV) occ=1.000 0.4688542E+00 ( 12.758eV) occ=1.000 0.4644965E+00 ( 12.640eV) occ=1.000 0.4644961E+00 ( 12.640eV) occ=1.000 0.4495945E+00 ( 12.234eV) occ=1.000 0.4495934E+00 ( 12.234eV) occ=1.000 0.4074410E+00 ( 11.087eV) occ=1.000 0.3464843E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 20 weight= 0.016000 k =< 0.400 0.200 -0.400> . =< 0.383 0.192 -0.383> orbital energies: 0.6965596E+00 ( 18.955eV) occ=0.000 0.6358903E+00 ( 17.304eV) occ=0.000 0.6358882E+00 ( 17.304eV) occ=0.000 0.5860606E+00 ( 15.948eV) occ=0.001 0.5720460E+00 ( 15.566eV) occ=0.999 0.5708727E+00 ( 15.534eV) occ=1.000 0.5708704E+00 ( 15.534eV) occ=1.000 0.5561138E+00 ( 15.133eV) occ=1.000 0.5257288E+00 ( 14.306eV) occ=1.000 0.5246970E+00 ( 14.278eV) occ=1.000 0.5246945E+00 ( 14.278eV) occ=1.000 0.5161515E+00 ( 14.045eV) occ=1.000 0.5073007E+00 ( 13.804eV) occ=1.000 0.5034566E+00 ( 13.700eV) occ=1.000 0.4984814E+00 ( 13.564eV) occ=1.000 0.4984772E+00 ( 13.564eV) occ=1.000 0.4923643E+00 ( 13.398eV) occ=1.000 0.4846559E+00 ( 13.188eV) occ=1.000 0.4846548E+00 ( 13.188eV) occ=1.000 0.4799803E+00 ( 13.061eV) occ=1.000 0.4382259E+00 ( 11.925eV) occ=1.000 0.4244873E+00 ( 11.551eV) occ=1.000 0.4244853E+00 ( 11.551eV) occ=1.000 0.3846350E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 21 weight= 0.016000 k =< 0.400 -0.400 0.400> . =< 0.383 -0.383 0.383> orbital energies: 0.6270522E+00 ( 17.063eV) occ=0.000 0.6270181E+00 ( 17.062eV) occ=0.000 0.6269858E+00 ( 17.061eV) occ=0.000 0.5797209E+00 ( 15.775eV) occ=0.340 0.5797184E+00 ( 15.775eV) occ=0.340 0.5797141E+00 ( 15.775eV) occ=0.341 0.5736470E+00 ( 15.610eV) occ=0.996 0.5736444E+00 ( 15.610eV) occ=0.996 0.5289497E+00 ( 14.394eV) occ=1.000 0.5266570E+00 ( 14.331eV) occ=1.000 0.5266294E+00 ( 14.330eV) occ=1.000 0.5266031E+00 ( 14.330eV) occ=1.000 0.5116003E+00 ( 13.921eV) occ=1.000 0.5115925E+00 ( 13.921eV) occ=1.000 0.5115879E+00 ( 13.921eV) occ=1.000 0.5078444E+00 ( 13.819eV) occ=1.000 0.5078407E+00 ( 13.819eV) occ=1.000 0.4980630E+00 ( 13.553eV) occ=1.000 0.4980452E+00 ( 13.553eV) occ=1.000 0.4980262E+00 ( 13.552eV) occ=1.000 0.4163864E+00 ( 11.331eV) occ=1.000 0.4163747E+00 ( 11.330eV) occ=1.000 0.4163630E+00 ( 11.330eV) occ=1.000 0.3987956E+00 ( 10.852eV) occ=1.000 Brillouin zone point: 22 weight= 0.016000 k =< 0.200 -0.400 0.400> . =< 0.192 -0.383 0.383> orbital energies: 0.6965611E+00 ( 18.955eV) occ=0.000 0.6359004E+00 ( 17.304eV) occ=0.000 0.6358778E+00 ( 17.303eV) occ=0.000 0.5860614E+00 ( 15.948eV) occ=0.001 0.5720447E+00 ( 15.566eV) occ=0.999 0.5708797E+00 ( 15.535eV) occ=1.000 0.5708628E+00 ( 15.534eV) occ=1.000 0.5561130E+00 ( 15.133eV) occ=1.000 0.5257278E+00 ( 14.306eV) occ=1.000 0.5247079E+00 ( 14.278eV) occ=1.000 0.5246807E+00 ( 14.277eV) occ=1.000 0.5161526E+00 ( 14.045eV) occ=1.000 0.5073002E+00 ( 13.804eV) occ=1.000 0.5034548E+00 ( 13.700eV) occ=1.000 0.4984852E+00 ( 13.565eV) occ=1.000 0.4984747E+00 ( 13.564eV) occ=1.000 0.4923653E+00 ( 13.398eV) occ=1.000 0.4846811E+00 ( 13.189eV) occ=1.000 0.4846284E+00 ( 13.188eV) occ=1.000 0.4799805E+00 ( 13.061eV) occ=1.000 0.4382273E+00 ( 11.925eV) occ=1.000 0.4244888E+00 ( 11.551eV) occ=1.000 0.4244837E+00 ( 11.551eV) occ=1.000 0.3846374E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 23 weight= 0.016000 k =< 0.000 0.400 -0.400> . =< 0.000 0.383 -0.383> orbital energies: 0.7191632E+00 ( 19.570eV) occ=0.000 0.6390123E+00 ( 17.389eV) occ=0.000 0.6390055E+00 ( 17.388eV) occ=0.000 0.5926055E+00 ( 16.126eV) occ=0.000 0.5610474E+00 ( 15.267eV) occ=1.000 0.5541176E+00 ( 15.078eV) occ=1.000 0.5541049E+00 ( 15.078eV) occ=1.000 0.5411101E+00 ( 14.724eV) occ=1.000 0.5410747E+00 ( 14.724eV) occ=1.000 0.5387819E+00 ( 14.661eV) occ=1.000 0.5363623E+00 ( 14.595eV) occ=1.000 0.5321266E+00 ( 14.480eV) occ=1.000 0.5051817E+00 ( 13.747eV) occ=1.000 0.4878120E+00 ( 13.274eV) occ=1.000 0.4878097E+00 ( 13.274eV) occ=1.000 0.4875973E+00 ( 13.268eV) occ=1.000 0.4807387E+00 ( 13.082eV) occ=1.000 0.4741797E+00 ( 12.903eV) occ=1.000 0.4741778E+00 ( 12.903eV) occ=1.000 0.4720061E+00 ( 12.844eV) occ=1.000 0.4535901E+00 ( 12.343eV) occ=1.000 0.4308539E+00 ( 11.724eV) occ=1.000 0.4308069E+00 ( 11.723eV) occ=1.000 0.3779782E+00 ( 10.285eV) occ=1.000 Brillouin zone point: 24 weight= 0.016000 k =< 0.200 0.400 -0.400> . =< 0.192 0.383 -0.383> orbital energies: 0.6965625E+00 ( 18.955eV) occ=0.000 0.6358998E+00 ( 17.304eV) occ=0.000 0.6358772E+00 ( 17.303eV) occ=0.000 0.5860617E+00 ( 15.948eV) occ=0.001 0.5720458E+00 ( 15.566eV) occ=0.999 0.5708803E+00 ( 15.535eV) occ=1.000 0.5708632E+00 ( 15.534eV) occ=1.000 0.5561135E+00 ( 15.133eV) occ=1.000 0.5257287E+00 ( 14.306eV) occ=1.000 0.5247106E+00 ( 14.278eV) occ=1.000 0.5246832E+00 ( 14.277eV) occ=1.000 0.5161505E+00 ( 14.045eV) occ=1.000 0.5073020E+00 ( 13.804eV) occ=1.000 0.5034574E+00 ( 13.700eV) occ=1.000 0.4984841E+00 ( 13.565eV) occ=1.000 0.4984734E+00 ( 13.564eV) occ=1.000 0.4923633E+00 ( 13.398eV) occ=1.000 0.4846809E+00 ( 13.189eV) occ=1.000 0.4846281E+00 ( 13.188eV) occ=1.000 0.4799798E+00 ( 13.061eV) occ=1.000 0.4382267E+00 ( 11.925eV) occ=1.000 0.4244883E+00 ( 11.551eV) occ=1.000 0.4244831E+00 ( 11.551eV) occ=1.000 0.3846355E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 25 weight= 0.016000 k =< 0.400 0.400 -0.400> . =< 0.383 0.383 -0.383> orbital energies: 0.6270514E+00 ( 17.063eV) occ=0.000 0.6270210E+00 ( 17.062eV) occ=0.000 0.6269850E+00 ( 17.061eV) occ=0.000 0.5797221E+00 ( 15.775eV) occ=0.339 0.5797197E+00 ( 15.775eV) occ=0.340 0.5797152E+00 ( 15.775eV) occ=0.341 0.5736458E+00 ( 15.610eV) occ=0.996 0.5736452E+00 ( 15.610eV) occ=0.996 0.5289451E+00 ( 14.393eV) occ=1.000 0.5266568E+00 ( 14.331eV) occ=1.000 0.5266329E+00 ( 14.331eV) occ=1.000 0.5266029E+00 ( 14.330eV) occ=1.000 0.5116041E+00 ( 13.922eV) occ=1.000 0.5115942E+00 ( 13.921eV) occ=1.000 0.5115906E+00 ( 13.921eV) occ=1.000 0.5078481E+00 ( 13.819eV) occ=1.000 0.5078374E+00 ( 13.819eV) occ=1.000 0.4980603E+00 ( 13.553eV) occ=1.000 0.4980431E+00 ( 13.553eV) occ=1.000 0.4980236E+00 ( 13.552eV) occ=1.000 0.4163862E+00 ( 11.331eV) occ=1.000 0.4163757E+00 ( 11.330eV) occ=1.000 0.4163627E+00 ( 11.330eV) occ=1.000 0.3987934E+00 ( 10.852eV) occ=1.000 Brillouin zone point: 26 weight= 0.016000 k =< 0.400 0.400 0.200> . =< 0.383 0.383 0.192> orbital energies: 0.6965601E+00 ( 18.955eV) occ=0.000 0.6358963E+00 ( 17.304eV) occ=0.000 0.6358947E+00 ( 17.304eV) occ=0.000 0.5860608E+00 ( 15.948eV) occ=0.001 0.5720461E+00 ( 15.566eV) occ=0.999 0.5708719E+00 ( 15.534eV) occ=1.000 0.5708706E+00 ( 15.534eV) occ=1.000 0.5561146E+00 ( 15.133eV) occ=1.000 0.5257331E+00 ( 14.306eV) occ=1.000 0.5246965E+00 ( 14.278eV) occ=1.000 0.5246955E+00 ( 14.278eV) occ=1.000 0.5161580E+00 ( 14.045eV) occ=1.000 0.5072951E+00 ( 13.804eV) occ=1.000 0.5034521E+00 ( 13.700eV) occ=1.000 0.4984783E+00 ( 13.564eV) occ=1.000 0.4984779E+00 ( 13.564eV) occ=1.000 0.4923635E+00 ( 13.398eV) occ=1.000 0.4846572E+00 ( 13.188eV) occ=1.000 0.4846555E+00 ( 13.188eV) occ=1.000 0.4799798E+00 ( 13.061eV) occ=1.000 0.4382253E+00 ( 11.925eV) occ=1.000 0.4244886E+00 ( 11.551eV) occ=1.000 0.4244885E+00 ( 11.551eV) occ=1.000 0.3846360E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 27 weight= 0.016000 k =< 0.200 0.400 0.200> . =< 0.192 0.383 0.192> orbital energies: 0.7399809E+00 ( 20.136eV) occ=0.000 0.7399691E+00 ( 20.136eV) occ=0.000 0.5963029E+00 ( 16.226eV) occ=0.000 0.5775876E+00 ( 15.717eV) occ=0.813 0.5773557E+00 ( 15.711eV) occ=0.846 0.5773552E+00 ( 15.711eV) occ=0.846 0.5647444E+00 ( 15.368eV) occ=1.000 0.5541329E+00 ( 15.079eV) occ=1.000 0.5400415E+00 ( 14.695eV) occ=1.000 0.5400396E+00 ( 14.695eV) occ=1.000 0.5333915E+00 ( 14.514eV) occ=1.000 0.5201465E+00 ( 14.154eV) occ=1.000 0.5126924E+00 ( 13.951eV) occ=1.000 0.5041969E+00 ( 13.720eV) occ=1.000 0.4964104E+00 ( 13.508eV) occ=1.000 0.4964072E+00 ( 13.508eV) occ=1.000 0.4850435E+00 ( 13.199eV) occ=1.000 0.4688551E+00 ( 12.758eV) occ=1.000 0.4644974E+00 ( 12.640eV) occ=1.000 0.4644965E+00 ( 12.640eV) occ=1.000 0.4495949E+00 ( 12.234eV) occ=1.000 0.4495934E+00 ( 12.234eV) occ=1.000 0.4074464E+00 ( 11.087eV) occ=1.000 0.3464861E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 28 weight= 0.016000 k =< 0.000 0.400 0.200> . =< 0.000 0.383 0.192> orbital energies: 0.8625853E+00 ( 23.472eV) occ=0.000 0.7325250E+00 ( 19.933eV) occ=0.000 0.5909745E+00 ( 16.081eV) occ=0.000 0.5763391E+00 ( 15.683eV) occ=0.938 0.5759377E+00 ( 15.672eV) occ=0.958 0.5666437E+00 ( 15.419eV) occ=1.000 0.5555320E+00 ( 15.117eV) occ=1.000 0.5528165E+00 ( 15.043eV) occ=1.000 0.5512163E+00 ( 14.999eV) occ=1.000 0.5483911E+00 ( 14.923eV) occ=1.000 0.5386827E+00 ( 14.658eV) occ=1.000 0.5297055E+00 ( 14.414eV) occ=1.000 0.5147411E+00 ( 14.007eV) occ=1.000 0.5085594E+00 ( 13.839eV) occ=1.000 0.4964869E+00 ( 13.510eV) occ=1.000 0.4880680E+00 ( 13.281eV) occ=1.000 0.4819394E+00 ( 13.114eV) occ=1.000 0.4668758E+00 ( 12.704eV) occ=1.000 0.4633199E+00 ( 12.608eV) occ=1.000 0.4613175E+00 ( 12.553eV) occ=1.000 0.4526393E+00 ( 12.317eV) occ=1.000 0.4484898E+00 ( 12.204eV) occ=1.000 0.3982701E+00 ( 10.838eV) occ=1.000 0.3312564E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 29 weight= 0.016000 k =< -0.200 0.400 0.200> . =< -0.192 0.383 0.192> orbital energies: 0.7399751E+00 ( 20.136eV) occ=0.000 0.7399724E+00 ( 20.136eV) occ=0.000 0.5963025E+00 ( 16.226eV) occ=0.000 0.5775870E+00 ( 15.717eV) occ=0.813 0.5773556E+00 ( 15.711eV) occ=0.846 0.5773550E+00 ( 15.711eV) occ=0.846 0.5647439E+00 ( 15.368eV) occ=1.000 0.5541314E+00 ( 15.079eV) occ=1.000 0.5400416E+00 ( 14.695eV) occ=1.000 0.5400388E+00 ( 14.695eV) occ=1.000 0.5333907E+00 ( 14.514eV) occ=1.000 0.5201489E+00 ( 14.154eV) occ=1.000 0.5126911E+00 ( 13.951eV) occ=1.000 0.5041965E+00 ( 13.720eV) occ=1.000 0.4964087E+00 ( 13.508eV) occ=1.000 0.4964075E+00 ( 13.508eV) occ=1.000 0.4850443E+00 ( 13.199eV) occ=1.000 0.4688548E+00 ( 12.758eV) occ=1.000 0.4644987E+00 ( 12.640eV) occ=1.000 0.4644964E+00 ( 12.640eV) occ=1.000 0.4495948E+00 ( 12.234eV) occ=1.000 0.4495943E+00 ( 12.234eV) occ=1.000 0.4074446E+00 ( 11.087eV) occ=1.000 0.3464880E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 30 weight= 0.016000 k =< -0.400 0.400 0.200> . =< -0.383 0.383 0.192> orbital energies: 0.6965687E+00 ( 18.955eV) occ=0.000 0.6358911E+00 ( 17.304eV) occ=0.000 0.6358899E+00 ( 17.304eV) occ=0.000 0.5860629E+00 ( 15.948eV) occ=0.001 0.5720452E+00 ( 15.566eV) occ=0.999 0.5708726E+00 ( 15.534eV) occ=1.000 0.5708713E+00 ( 15.534eV) occ=1.000 0.5561128E+00 ( 15.133eV) occ=1.000 0.5257295E+00 ( 14.306eV) occ=1.000 0.5246992E+00 ( 14.278eV) occ=1.000 0.5246980E+00 ( 14.278eV) occ=1.000 0.5161539E+00 ( 14.045eV) occ=1.000 0.5072996E+00 ( 13.804eV) occ=1.000 0.5034538E+00 ( 13.700eV) occ=1.000 0.4984764E+00 ( 13.564eV) occ=1.000 0.4984756E+00 ( 13.564eV) occ=1.000 0.4923643E+00 ( 13.398eV) occ=1.000 0.4846560E+00 ( 13.188eV) occ=1.000 0.4846544E+00 ( 13.188eV) occ=1.000 0.4799822E+00 ( 13.061eV) occ=1.000 0.4382273E+00 ( 11.925eV) occ=1.000 0.4244865E+00 ( 11.551eV) occ=1.000 0.4244863E+00 ( 11.551eV) occ=1.000 0.3846390E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 31 weight= 0.016000 k =< 0.400 0.200 0.200> . =< 0.383 0.192 0.192> orbital energies: 0.7400088E+00 ( 20.137eV) occ=0.000 0.7399418E+00 ( 20.135eV) occ=0.000 0.5963010E+00 ( 16.226eV) occ=0.000 0.5775879E+00 ( 15.717eV) occ=0.813 0.5773588E+00 ( 15.711eV) occ=0.845 0.5773542E+00 ( 15.711eV) occ=0.846 0.5647453E+00 ( 15.368eV) occ=1.000 0.5541312E+00 ( 15.079eV) occ=1.000 0.5400488E+00 ( 14.696eV) occ=1.000 0.5400309E+00 ( 14.695eV) occ=1.000 0.5333922E+00 ( 14.514eV) occ=1.000 0.5201476E+00 ( 14.154eV) occ=1.000 0.5126906E+00 ( 13.951eV) occ=1.000 0.5041954E+00 ( 13.720eV) occ=1.000 0.4964167E+00 ( 13.508eV) occ=1.000 0.4964001E+00 ( 13.508eV) occ=1.000 0.4850445E+00 ( 13.199eV) occ=1.000 0.4688559E+00 ( 12.758eV) occ=1.000 0.4645217E+00 ( 12.640eV) occ=1.000 0.4644737E+00 ( 12.639eV) occ=1.000 0.4495994E+00 ( 12.234eV) occ=1.000 0.4495882E+00 ( 12.234eV) occ=1.000 0.4074460E+00 ( 11.087eV) occ=1.000 0.3464864E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 32 weight= 0.016000 k =< 0.200 0.200 0.200> . =< 0.192 0.192 0.192> orbital energies: 0.6857485E+00 ( 18.660eV) occ=0.000 0.6857395E+00 ( 18.660eV) occ=0.000 0.6857224E+00 ( 18.660eV) occ=0.000 0.5822107E+00 ( 15.843eV) occ=0.041 0.5822087E+00 ( 15.843eV) occ=0.041 0.5822062E+00 ( 15.843eV) occ=0.041 0.5515897E+00 ( 15.010eV) occ=1.000 0.5515812E+00 ( 15.009eV) occ=1.000 0.5515733E+00 ( 15.009eV) occ=1.000 0.5499956E+00 ( 14.966eV) occ=1.000 0.5499924E+00 ( 14.966eV) occ=1.000 0.5185777E+00 ( 14.111eV) occ=1.000 0.5185731E+00 ( 14.111eV) occ=1.000 0.5185645E+00 ( 14.111eV) occ=1.000 0.5152278E+00 ( 14.020eV) occ=1.000 0.5152186E+00 ( 14.020eV) occ=1.000 0.4947858E+00 ( 13.464eV) occ=1.000 0.4536330E+00 ( 12.344eV) occ=1.000 0.4536284E+00 ( 12.344eV) occ=1.000 0.4536228E+00 ( 12.344eV) occ=1.000 0.4326845E+00 ( 11.774eV) occ=1.000 0.4326515E+00 ( 11.773eV) occ=1.000 0.4326172E+00 ( 11.772eV) occ=1.000 0.2949549E+00 ( 8.026eV) occ=1.000 Brillouin zone point: 33 weight= 0.016000 k =< 0.000 0.200 0.200> . =< 0.000 0.192 0.192> orbital energies: 0.7710447E+00 ( 20.981eV) occ=0.000 0.6576940E+00 ( 17.897eV) occ=0.000 0.6576805E+00 ( 17.897eV) occ=0.000 0.5797045E+00 ( 15.775eV) occ=0.343 0.5760916E+00 ( 15.676eV) occ=0.951 0.5760870E+00 ( 15.676eV) occ=0.951 0.5692221E+00 ( 15.489eV) occ=1.000 0.5691905E+00 ( 15.489eV) occ=1.000 0.5632785E+00 ( 15.328eV) occ=1.000 0.5540376E+00 ( 15.076eV) occ=1.000 0.5426389E+00 ( 14.766eV) occ=1.000 0.5310738E+00 ( 14.451eV) occ=1.000 0.5307806E+00 ( 14.443eV) occ=1.000 0.5307487E+00 ( 14.443eV) occ=1.000 0.5153396E+00 ( 14.023eV) occ=1.000 0.5147672E+00 ( 14.008eV) occ=1.000 0.4964093E+00 ( 13.508eV) occ=1.000 0.4487181E+00 ( 12.210eV) occ=1.000 0.4487178E+00 ( 12.210eV) occ=1.000 0.4483702E+00 ( 12.201eV) occ=1.000 0.4327276E+00 ( 11.775eV) occ=1.000 0.4240791E+00 ( 11.540eV) occ=1.000 0.4239954E+00 ( 11.538eV) occ=1.000 0.2759742E+00 ( 7.510eV) occ=1.000 Brillouin zone point: 34 weight= 0.016000 k =< -0.200 0.200 0.200> . =< -0.192 0.192 0.192> orbital energies: 0.6857473E+00 ( 18.660eV) occ=0.000 0.6857374E+00 ( 18.660eV) occ=0.000 0.6857227E+00 ( 18.660eV) occ=0.000 0.5822096E+00 ( 15.843eV) occ=0.041 0.5822076E+00 ( 15.843eV) occ=0.041 0.5822058E+00 ( 15.843eV) occ=0.041 0.5515887E+00 ( 15.010eV) occ=1.000 0.5515814E+00 ( 15.009eV) occ=1.000 0.5515728E+00 ( 15.009eV) occ=1.000 0.5499947E+00 ( 14.966eV) occ=1.000 0.5499914E+00 ( 14.966eV) occ=1.000 0.5185768E+00 ( 14.111eV) occ=1.000 0.5185726E+00 ( 14.111eV) occ=1.000 0.5185644E+00 ( 14.111eV) occ=1.000 0.5152240E+00 ( 14.020eV) occ=1.000 0.5152226E+00 ( 14.020eV) occ=1.000 0.4947873E+00 ( 13.464eV) occ=1.000 0.4536333E+00 ( 12.344eV) occ=1.000 0.4536285E+00 ( 12.344eV) occ=1.000 0.4536234E+00 ( 12.344eV) occ=1.000 0.4326851E+00 ( 11.774eV) occ=1.000 0.4326515E+00 ( 11.773eV) occ=1.000 0.4326176E+00 ( 11.772eV) occ=1.000 0.2949560E+00 ( 8.026eV) occ=1.000 Brillouin zone point: 35 weight= 0.016000 k =< 0.400 -0.200 -0.200> . =< 0.383 -0.192 -0.192> orbital energies: 0.7400070E+00 ( 20.137eV) occ=0.000 0.7399414E+00 ( 20.135eV) occ=0.000 0.5963007E+00 ( 16.226eV) occ=0.000 0.5775874E+00 ( 15.717eV) occ=0.813 0.5773588E+00 ( 15.711eV) occ=0.845 0.5773539E+00 ( 15.711eV) occ=0.846 0.5647449E+00 ( 15.368eV) occ=1.000 0.5541300E+00 ( 15.079eV) occ=1.000 0.5400481E+00 ( 14.696eV) occ=1.000 0.5400305E+00 ( 14.695eV) occ=1.000 0.5333914E+00 ( 14.514eV) occ=1.000 0.5201491E+00 ( 14.154eV) occ=1.000 0.5126900E+00 ( 13.951eV) occ=1.000 0.5041956E+00 ( 13.720eV) occ=1.000 0.4964160E+00 ( 13.508eV) occ=1.000 0.4963993E+00 ( 13.508eV) occ=1.000 0.4850453E+00 ( 13.199eV) occ=1.000 0.4688555E+00 ( 12.758eV) occ=1.000 0.4645219E+00 ( 12.640eV) occ=1.000 0.4644746E+00 ( 12.639eV) occ=1.000 0.4496001E+00 ( 12.234eV) occ=1.000 0.4495885E+00 ( 12.234eV) occ=1.000 0.4074449E+00 ( 11.087eV) occ=1.000 0.3464881E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 36 weight= 0.016000 k =< 0.400 0.000 0.200> . =< 0.383 0.000 0.192> orbital energies: 0.8625871E+00 ( 23.472eV) occ=0.000 0.7325225E+00 ( 19.933eV) occ=0.000 0.5909729E+00 ( 16.081eV) occ=0.000 0.5763407E+00 ( 15.683eV) occ=0.938 0.5759395E+00 ( 15.672eV) occ=0.958 0.5666440E+00 ( 15.419eV) occ=1.000 0.5555324E+00 ( 15.117eV) occ=1.000 0.5528169E+00 ( 15.043eV) occ=1.000 0.5512155E+00 ( 14.999eV) occ=1.000 0.5483885E+00 ( 14.923eV) occ=1.000 0.5386809E+00 ( 14.658eV) occ=1.000 0.5297052E+00 ( 14.414eV) occ=1.000 0.5147406E+00 ( 14.007eV) occ=1.000 0.5085573E+00 ( 13.839eV) occ=1.000 0.4964870E+00 ( 13.510eV) occ=1.000 0.4880663E+00 ( 13.281eV) occ=1.000 0.4819411E+00 ( 13.114eV) occ=1.000 0.4668762E+00 ( 12.704eV) occ=1.000 0.4633215E+00 ( 12.608eV) occ=1.000 0.4613169E+00 ( 12.553eV) occ=1.000 0.4526408E+00 ( 12.317eV) occ=1.000 0.4484898E+00 ( 12.204eV) occ=1.000 0.3982698E+00 ( 10.838eV) occ=1.000 0.3312570E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 37 weight= 0.016000 k =< 0.200 0.000 0.200> . =< 0.192 0.000 0.192> orbital energies: 0.7710467E+00 ( 20.981eV) occ=0.000 0.6576894E+00 ( 17.897eV) occ=0.000 0.6576811E+00 ( 17.897eV) occ=0.000 0.5797054E+00 ( 15.775eV) occ=0.343 0.5760909E+00 ( 15.676eV) occ=0.951 0.5760899E+00 ( 15.676eV) occ=0.951 0.5692077E+00 ( 15.489eV) occ=1.000 0.5692057E+00 ( 15.489eV) occ=1.000 0.5632765E+00 ( 15.328eV) occ=1.000 0.5540385E+00 ( 15.076eV) occ=1.000 0.5426370E+00 ( 14.766eV) occ=1.000 0.5310745E+00 ( 14.451eV) occ=1.000 0.5307649E+00 ( 14.443eV) occ=1.000 0.5307612E+00 ( 14.443eV) occ=1.000 0.5153394E+00 ( 14.023eV) occ=1.000 0.5147665E+00 ( 14.008eV) occ=1.000 0.4964109E+00 ( 13.508eV) occ=1.000 0.4487196E+00 ( 12.210eV) occ=1.000 0.4487181E+00 ( 12.210eV) occ=1.000 0.4483692E+00 ( 12.201eV) occ=1.000 0.4327285E+00 ( 11.775eV) occ=1.000 0.4240379E+00 ( 11.539eV) occ=1.000 0.4240360E+00 ( 11.539eV) occ=1.000 0.2759745E+00 ( 7.510eV) occ=1.000 Brillouin zone point: 38 weight= 0.016000 k =< 0.000 0.000 0.200> . =< 0.000 0.000 0.192> orbital energies: 0.7296622E+00 ( 19.855eV) occ=0.000 0.7296607E+00 ( 19.855eV) occ=0.000 0.6025608E+00 ( 16.397eV) occ=0.000 0.5864777E+00 ( 15.959eV) occ=0.001 0.5864768E+00 ( 15.959eV) occ=0.001 0.5763502E+00 ( 15.683eV) occ=0.937 0.5761820E+00 ( 15.679eV) occ=0.947 0.5761801E+00 ( 15.679eV) occ=0.947 0.5701893E+00 ( 15.516eV) occ=1.000 0.5701869E+00 ( 15.516eV) occ=1.000 0.5531957E+00 ( 15.053eV) occ=1.000 0.5475309E+00 ( 14.899eV) occ=1.000 0.5475292E+00 ( 14.899eV) occ=1.000 0.5437717E+00 ( 14.797eV) occ=1.000 0.5128126E+00 ( 13.954eV) occ=1.000 0.5128084E+00 ( 13.954eV) occ=1.000 0.4997207E+00 ( 13.598eV) occ=1.000 0.4432692E+00 ( 12.062eV) occ=1.000 0.4432676E+00 ( 12.062eV) occ=1.000 0.4427040E+00 ( 12.047eV) occ=1.000 0.4237350E+00 ( 11.531eV) occ=1.000 0.4237337E+00 ( 11.530eV) occ=1.000 0.4127494E+00 ( 11.232eV) occ=1.000 0.2558666E+00 ( 6.963eV) occ=1.000 Brillouin zone point: 39 weight= 0.016000 k =< 0.200 0.000 -0.200> . =< 0.192 0.000 -0.192> orbital energies: 0.7710463E+00 ( 20.981eV) occ=0.000 0.6576899E+00 ( 17.897eV) occ=0.000 0.6576816E+00 ( 17.897eV) occ=0.000 0.5797052E+00 ( 15.775eV) occ=0.343 0.5760907E+00 ( 15.676eV) occ=0.951 0.5760899E+00 ( 15.676eV) occ=0.951 0.5692076E+00 ( 15.489eV) occ=1.000 0.5692058E+00 ( 15.489eV) occ=1.000 0.5632769E+00 ( 15.328eV) occ=1.000 0.5540389E+00 ( 15.076eV) occ=1.000 0.5426373E+00 ( 14.766eV) occ=1.000 0.5310749E+00 ( 14.451eV) occ=1.000 0.5307653E+00 ( 14.443eV) occ=1.000 0.5307616E+00 ( 14.443eV) occ=1.000 0.5153400E+00 ( 14.023eV) occ=1.000 0.5147658E+00 ( 14.008eV) occ=1.000 0.4964105E+00 ( 13.508eV) occ=1.000 0.4487195E+00 ( 12.210eV) occ=1.000 0.4487180E+00 ( 12.210eV) occ=1.000 0.4483690E+00 ( 12.201eV) occ=1.000 0.4327282E+00 ( 11.775eV) occ=1.000 0.4240380E+00 ( 11.539eV) occ=1.000 0.4240361E+00 ( 11.539eV) occ=1.000 0.2759742E+00 ( 7.510eV) occ=1.000 Brillouin zone point: 40 weight= 0.016000 k =< 0.400 0.000 -0.200> . =< 0.383 0.000 -0.192> orbital energies: 0.8625861E+00 ( 23.472eV) occ=0.000 0.7325241E+00 ( 19.933eV) occ=0.000 0.5909730E+00 ( 16.081eV) occ=0.000 0.5763406E+00 ( 15.683eV) occ=0.938 0.5759394E+00 ( 15.672eV) occ=0.958 0.5666444E+00 ( 15.419eV) occ=1.000 0.5555323E+00 ( 15.117eV) occ=1.000 0.5528167E+00 ( 15.043eV) occ=1.000 0.5512153E+00 ( 14.999eV) occ=1.000 0.5483890E+00 ( 14.923eV) occ=1.000 0.5386811E+00 ( 14.658eV) occ=1.000 0.5297055E+00 ( 14.414eV) occ=1.000 0.5147398E+00 ( 14.007eV) occ=1.000 0.5085579E+00 ( 13.839eV) occ=1.000 0.4964874E+00 ( 13.510eV) occ=1.000 0.4880669E+00 ( 13.281eV) occ=1.000 0.4819410E+00 ( 13.114eV) occ=1.000 0.4668759E+00 ( 12.704eV) occ=1.000 0.4633214E+00 ( 12.608eV) occ=1.000 0.4613164E+00 ( 12.553eV) occ=1.000 0.4526404E+00 ( 12.317eV) occ=1.000 0.4484900E+00 ( 12.204eV) occ=1.000 0.3982703E+00 ( 10.838eV) occ=1.000 0.3312565E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 41 weight= 0.016000 k =< 0.400 -0.200 0.200> . =< 0.383 -0.192 0.192> orbital energies: 0.7400063E+00 ( 20.137eV) occ=0.000 0.7399405E+00 ( 20.135eV) occ=0.000 0.5963013E+00 ( 16.226eV) occ=0.000 0.5775871E+00 ( 15.717eV) occ=0.813 0.5773576E+00 ( 15.711eV) occ=0.845 0.5773535E+00 ( 15.711eV) occ=0.846 0.5647442E+00 ( 15.368eV) occ=1.000 0.5541301E+00 ( 15.079eV) occ=1.000 0.5400477E+00 ( 14.696eV) occ=1.000 0.5400307E+00 ( 14.695eV) occ=1.000 0.5333900E+00 ( 14.514eV) occ=1.000 0.5201485E+00 ( 14.154eV) occ=1.000 0.5126907E+00 ( 13.951eV) occ=1.000 0.5041959E+00 ( 13.720eV) occ=1.000 0.4964153E+00 ( 13.508eV) occ=1.000 0.4963991E+00 ( 13.508eV) occ=1.000 0.4850458E+00 ( 13.199eV) occ=1.000 0.4688559E+00 ( 12.758eV) occ=1.000 0.4645221E+00 ( 12.640eV) occ=1.000 0.4644745E+00 ( 12.639eV) occ=1.000 0.4496004E+00 ( 12.234eV) occ=1.000 0.4495892E+00 ( 12.234eV) occ=1.000 0.4074448E+00 ( 11.087eV) occ=1.000 0.3464889E+00 ( 9.429eV) occ=1.000 Brillouin zone point: 42 weight= 0.016000 k =< 0.200 -0.200 0.200> . =< 0.192 -0.192 0.192> orbital energies: 0.6857465E+00 ( 18.660eV) occ=0.000 0.6857376E+00 ( 18.660eV) occ=0.000 0.6857215E+00 ( 18.660eV) occ=0.000 0.5822092E+00 ( 15.843eV) occ=0.041 0.5822072E+00 ( 15.843eV) occ=0.041 0.5822049E+00 ( 15.843eV) occ=0.041 0.5515884E+00 ( 15.010eV) occ=1.000 0.5515805E+00 ( 15.009eV) occ=1.000 0.5515730E+00 ( 15.009eV) occ=1.000 0.5499941E+00 ( 14.966eV) occ=1.000 0.5499909E+00 ( 14.966eV) occ=1.000 0.5185768E+00 ( 14.111eV) occ=1.000 0.5185724E+00 ( 14.111eV) occ=1.000 0.5185639E+00 ( 14.111eV) occ=1.000 0.5152249E+00 ( 14.020eV) occ=1.000 0.5152217E+00 ( 14.020eV) occ=1.000 0.4947883E+00 ( 13.464eV) occ=1.000 0.4536333E+00 ( 12.344eV) occ=1.000 0.4536291E+00 ( 12.344eV) occ=1.000 0.4536235E+00 ( 12.344eV) occ=1.000 0.4326853E+00 ( 11.774eV) occ=1.000 0.4326516E+00 ( 11.773eV) occ=1.000 0.4326178E+00 ( 11.772eV) occ=1.000 0.2949566E+00 ( 8.026eV) occ=1.000 Brillouin zone point: 43 weight= 0.016000 k =< 0.000 0.200 -0.200> . =< 0.000 0.192 -0.192> orbital energies: 0.7710455E+00 ( 20.981eV) occ=0.000 0.6576929E+00 ( 17.897eV) occ=0.000 0.6576790E+00 ( 17.896eV) occ=0.000 0.5797042E+00 ( 15.775eV) occ=0.343 0.5760915E+00 ( 15.676eV) occ=0.951 0.5760875E+00 ( 15.676eV) occ=0.951 0.5692222E+00 ( 15.489eV) occ=1.000 0.5691904E+00 ( 15.489eV) occ=1.000 0.5632779E+00 ( 15.328eV) occ=1.000 0.5540375E+00 ( 15.076eV) occ=1.000 0.5426384E+00 ( 14.766eV) occ=1.000 0.5310736E+00 ( 14.451eV) occ=1.000 0.5307808E+00 ( 14.443eV) occ=1.000 0.5307485E+00 ( 14.443eV) occ=1.000 0.5153382E+00 ( 14.023eV) occ=1.000 0.5147679E+00 ( 14.008eV) occ=1.000 0.4964104E+00 ( 13.508eV) occ=1.000 0.4487181E+00 ( 12.210eV) occ=1.000 0.4487180E+00 ( 12.210eV) occ=1.000 0.4483707E+00 ( 12.201eV) occ=1.000 0.4327278E+00 ( 11.775eV) occ=1.000 0.4240789E+00 ( 11.540eV) occ=1.000 0.4239952E+00 ( 11.538eV) occ=1.000 0.2759746E+00 ( 7.510eV) occ=1.000 Brillouin zone point: 44 weight= 0.016000 k =< 0.200 0.200 -0.200> . =< 0.192 0.192 -0.192> orbital energies: 0.6857477E+00 ( 18.660eV) occ=0.000 0.6857406E+00 ( 18.660eV) occ=0.000 0.6857211E+00 ( 18.660eV) occ=0.000 0.5822100E+00 ( 15.843eV) occ=0.041 0.5822086E+00 ( 15.843eV) occ=0.041 0.5822055E+00 ( 15.843eV) occ=0.041 0.5515899E+00 ( 15.010eV) occ=1.000 0.5515806E+00 ( 15.009eV) occ=1.000 0.5515742E+00 ( 15.009eV) occ=1.000 0.5499958E+00 ( 14.966eV) occ=1.000 0.5499923E+00 ( 14.966eV) occ=1.000 0.5185779E+00 ( 14.111eV) occ=1.000 0.5185733E+00 ( 14.111eV) occ=1.000 0.5185647E+00 ( 14.111eV) occ=1.000 0.5152278E+00 ( 14.020eV) occ=1.000 0.5152180E+00 ( 14.020eV) occ=1.000 0.4947863E+00 ( 13.464eV) occ=1.000 0.4536327E+00 ( 12.344eV) occ=1.000 0.4536289E+00 ( 12.344eV) occ=1.000 0.4536230E+00 ( 12.344eV) occ=1.000 0.4326844E+00 ( 11.774eV) occ=1.000 0.4326516E+00 ( 11.773eV) occ=1.000 0.4326169E+00 ( 11.772eV) occ=1.000 0.2949550E+00 ( 8.026eV) occ=1.000 Brillouin zone point: 45 weight= 0.016000 k =< 0.400 0.200 -0.200> . =< 0.383 0.192 -0.192> orbital energies: 0.7400087E+00 ( 20.137eV) occ=0.000 0.7399417E+00 ( 20.135eV) occ=0.000 0.5963016E+00 ( 16.226eV) occ=0.000 0.5775876E+00 ( 15.717eV) occ=0.813 0.5773578E+00 ( 15.711eV) occ=0.845 0.5773537E+00 ( 15.711eV) occ=0.846 0.5647452E+00 ( 15.368eV) occ=1.000 0.5541320E+00 ( 15.079eV) occ=1.000 0.5400486E+00 ( 14.696eV) occ=1.000 0.5400315E+00 ( 14.695eV) occ=1.000 0.5333915E+00 ( 14.514eV) occ=1.000 0.5201459E+00 ( 14.154eV) occ=1.000 0.5126914E+00 ( 13.951eV) occ=1.000 0.5041959E+00 ( 13.720eV) occ=1.000 0.4964167E+00 ( 13.508eV) occ=1.000 0.4964003E+00 ( 13.508eV) occ=1.000 0.4850448E+00 ( 13.199eV) occ=1.000 0.4688563E+00 ( 12.758eV) occ=1.000 0.4645215E+00 ( 12.640eV) occ=1.000 0.4644739E+00 ( 12.639eV) occ=1.000 0.4495994E+00 ( 12.234eV) occ=1.000 0.4495882E+00 ( 12.234eV) occ=1.000 0.4074465E+00 ( 11.087eV) occ=1.000 0.3464862E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 46 weight= 0.016000 k =< 0.400 -0.400 0.200> . =< 0.383 -0.383 0.192> orbital energies: 0.6965680E+00 ( 18.955eV) occ=0.000 0.6358912E+00 ( 17.304eV) occ=0.000 0.6358902E+00 ( 17.304eV) occ=0.000 0.5860626E+00 ( 15.948eV) occ=0.001 0.5720444E+00 ( 15.566eV) occ=0.999 0.5708723E+00 ( 15.534eV) occ=1.000 0.5708711E+00 ( 15.534eV) occ=1.000 0.5561129E+00 ( 15.133eV) occ=1.000 0.5257293E+00 ( 14.306eV) occ=1.000 0.5246981E+00 ( 14.278eV) occ=1.000 0.5246971E+00 ( 14.278eV) occ=1.000 0.5161545E+00 ( 14.045eV) occ=1.000 0.5072987E+00 ( 13.804eV) occ=1.000 0.5034528E+00 ( 13.700eV) occ=1.000 0.4984767E+00 ( 13.564eV) occ=1.000 0.4984763E+00 ( 13.564eV) occ=1.000 0.4923653E+00 ( 13.398eV) occ=1.000 0.4846560E+00 ( 13.188eV) occ=1.000 0.4846548E+00 ( 13.188eV) occ=1.000 0.4799825E+00 ( 13.061eV) occ=1.000 0.4382274E+00 ( 11.925eV) occ=1.000 0.4244866E+00 ( 11.551eV) occ=1.000 0.4244864E+00 ( 11.551eV) occ=1.000 0.3846397E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 47 weight= 0.016000 k =< -0.200 0.400 -0.200> . =< -0.192 0.383 -0.192> orbital energies: 0.7399759E+00 ( 20.136eV) occ=0.000 0.7399701E+00 ( 20.136eV) occ=0.000 0.5963023E+00 ( 16.226eV) occ=0.000 0.5775867E+00 ( 15.717eV) occ=0.813 0.5773552E+00 ( 15.711eV) occ=0.846 0.5773549E+00 ( 15.711eV) occ=0.846 0.5647438E+00 ( 15.368eV) occ=1.000 0.5541310E+00 ( 15.079eV) occ=1.000 0.5400405E+00 ( 14.695eV) occ=1.000 0.5400387E+00 ( 14.695eV) occ=1.000 0.5333903E+00 ( 14.514eV) occ=1.000 0.5201488E+00 ( 14.154eV) occ=1.000 0.5126913E+00 ( 13.951eV) occ=1.000 0.5041972E+00 ( 13.720eV) occ=1.000 0.4964086E+00 ( 13.508eV) occ=1.000 0.4964067E+00 ( 13.508eV) occ=1.000 0.4850448E+00 ( 13.199eV) occ=1.000 0.4688545E+00 ( 12.758eV) occ=1.000 0.4644987E+00 ( 12.640eV) occ=1.000 0.4644971E+00 ( 12.640eV) occ=1.000 0.4495950E+00 ( 12.234eV) occ=1.000 0.4495948E+00 ( 12.234eV) occ=1.000 0.4074445E+00 ( 11.087eV) occ=1.000 0.3464889E+00 ( 9.429eV) occ=1.000 Brillouin zone point: 48 weight= 0.016000 k =< 0.000 0.400 -0.200> . =< 0.000 0.383 -0.192> orbital energies: 0.8625864E+00 ( 23.472eV) occ=0.000 0.7325221E+00 ( 19.933eV) occ=0.000 0.5909734E+00 ( 16.081eV) occ=0.000 0.5763387E+00 ( 15.683eV) occ=0.938 0.5759380E+00 ( 15.672eV) occ=0.958 0.5666438E+00 ( 15.419eV) occ=1.000 0.5555323E+00 ( 15.117eV) occ=1.000 0.5528169E+00 ( 15.043eV) occ=1.000 0.5512165E+00 ( 14.999eV) occ=1.000 0.5483903E+00 ( 14.923eV) occ=1.000 0.5386822E+00 ( 14.658eV) occ=1.000 0.5297047E+00 ( 14.414eV) occ=1.000 0.5147418E+00 ( 14.007eV) occ=1.000 0.5085592E+00 ( 13.839eV) occ=1.000 0.4964867E+00 ( 13.510eV) occ=1.000 0.4880676E+00 ( 13.281eV) occ=1.000 0.4819398E+00 ( 13.114eV) occ=1.000 0.4668760E+00 ( 12.704eV) occ=1.000 0.4633199E+00 ( 12.608eV) occ=1.000 0.4613184E+00 ( 12.553eV) occ=1.000 0.4526396E+00 ( 12.317eV) occ=1.000 0.4484894E+00 ( 12.204eV) occ=1.000 0.3982695E+00 ( 10.838eV) occ=1.000 0.3312571E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 49 weight= 0.016000 k =< 0.200 0.400 -0.200> . =< 0.192 0.383 -0.192> orbital energies: 0.7399822E+00 ( 20.136eV) occ=0.000 0.7399673E+00 ( 20.136eV) occ=0.000 0.5963024E+00 ( 16.226eV) occ=0.000 0.5775873E+00 ( 15.717eV) occ=0.813 0.5773558E+00 ( 15.711eV) occ=0.846 0.5773550E+00 ( 15.711eV) occ=0.846 0.5647445E+00 ( 15.368eV) occ=1.000 0.5541327E+00 ( 15.079eV) occ=1.000 0.5400420E+00 ( 14.695eV) occ=1.000 0.5400393E+00 ( 14.695eV) occ=1.000 0.5333918E+00 ( 14.514eV) occ=1.000 0.5201473E+00 ( 14.154eV) occ=1.000 0.5126913E+00 ( 13.951eV) occ=1.000 0.5041968E+00 ( 13.720eV) occ=1.000 0.4964108E+00 ( 13.508eV) occ=1.000 0.4964072E+00 ( 13.508eV) occ=1.000 0.4850438E+00 ( 13.199eV) occ=1.000 0.4688550E+00 ( 12.758eV) occ=1.000 0.4644975E+00 ( 12.640eV) occ=1.000 0.4644970E+00 ( 12.640eV) occ=1.000 0.4495948E+00 ( 12.234eV) occ=1.000 0.4495930E+00 ( 12.234eV) occ=1.000 0.4074456E+00 ( 11.087eV) occ=1.000 0.3464864E+00 ( 9.428eV) occ=1.000 Brillouin zone point: 50 weight= 0.016000 k =< 0.400 0.400 -0.200> . =< 0.383 0.383 -0.192> orbital energies: 0.6965599E+00 ( 18.955eV) occ=0.000 0.6358962E+00 ( 17.304eV) occ=0.000 0.6358950E+00 ( 17.304eV) occ=0.000 0.5860608E+00 ( 15.948eV) occ=0.001 0.5720455E+00 ( 15.566eV) occ=0.999 0.5708714E+00 ( 15.534eV) occ=1.000 0.5708703E+00 ( 15.534eV) occ=1.000 0.5561150E+00 ( 15.133eV) occ=1.000 0.5257335E+00 ( 14.306eV) occ=1.000 0.5246964E+00 ( 14.278eV) occ=1.000 0.5246954E+00 ( 14.278eV) occ=1.000 0.5161578E+00 ( 14.045eV) occ=1.000 0.5072948E+00 ( 13.804eV) occ=1.000 0.5034520E+00 ( 13.700eV) occ=1.000 0.4984785E+00 ( 13.564eV) occ=1.000 0.4984779E+00 ( 13.564eV) occ=1.000 0.4923639E+00 ( 13.398eV) occ=1.000 0.4846571E+00 ( 13.188eV) occ=1.000 0.4846560E+00 ( 13.188eV) occ=1.000 0.4799799E+00 ( 13.061eV) occ=1.000 0.4382253E+00 ( 11.925eV) occ=1.000 0.4244887E+00 ( 11.551eV) occ=1.000 0.4244883E+00 ( 11.551eV) occ=1.000 0.3846360E+00 ( 10.467eV) occ=1.000 Brillouin zone point: 51 weight= 0.016000 k =< 0.400 0.400 0.000> . =< 0.383 0.383 0.000> orbital energies: 0.7117462E+00 ( 19.368eV) occ=0.000 0.6390179E+00 ( 17.389eV) occ=0.000 0.6390166E+00 ( 17.389eV) occ=0.000 0.5926043E+00 ( 16.126eV) occ=0.000 0.5610505E+00 ( 15.267eV) occ=1.000 0.5541133E+00 ( 15.078eV) occ=1.000 0.5541113E+00 ( 15.078eV) occ=1.000 0.5410914E+00 ( 14.724eV) occ=1.000 0.5410905E+00 ( 14.724eV) occ=1.000 0.5387840E+00 ( 14.661eV) occ=1.000 0.5363674E+00 ( 14.595eV) occ=1.000 0.5321299E+00 ( 14.480eV) occ=1.000 0.5051765E+00 ( 13.747eV) occ=1.000 0.4878124E+00 ( 13.274eV) occ=1.000 0.4878111E+00 ( 13.274eV) occ=1.000 0.4875942E+00 ( 13.268eV) occ=1.000 0.4807375E+00 ( 13.082eV) occ=1.000 0.4741769E+00 ( 12.903eV) occ=1.000 0.4741752E+00 ( 12.903eV) occ=1.000 0.4720060E+00 ( 12.844eV) occ=1.000 0.4535885E+00 ( 12.343eV) occ=1.000 0.4308368E+00 ( 11.724eV) occ=1.000 0.4308356E+00 ( 11.724eV) occ=1.000 0.3779785E+00 ( 10.285eV) occ=1.000 Brillouin zone point: 52 weight= 0.016000 k =< 0.200 0.400 0.000> . =< 0.192 0.383 0.000> orbital energies: 0.8625652E+00 ( 23.472eV) occ=0.000 0.7325405E+00 ( 19.934eV) occ=0.000 0.5909760E+00 ( 16.081eV) occ=0.000 0.5763402E+00 ( 15.683eV) occ=0.938 0.5759373E+00 ( 15.672eV) occ=0.958 0.5666431E+00 ( 15.419eV) occ=1.000 0.5555315E+00 ( 15.117eV) occ=1.000 0.5528186E+00 ( 15.043eV) occ=1.000 0.5512172E+00 ( 15.000eV) occ=1.000 0.5483917E+00 ( 14.923eV) occ=1.000 0.5386843E+00 ( 14.658eV) occ=1.000 0.5297112E+00 ( 14.414eV) occ=1.000 0.5147355E+00 ( 14.007eV) occ=1.000 0.5085582E+00 ( 13.839eV) occ=1.000 0.4964838E+00 ( 13.510eV) occ=1.000 0.4880706E+00 ( 13.281eV) occ=1.000 0.4819387E+00 ( 13.114eV) occ=1.000 0.4668741E+00 ( 12.704eV) occ=1.000 0.4633188E+00 ( 12.608eV) occ=1.000 0.4613178E+00 ( 12.553eV) occ=1.000 0.4526391E+00 ( 12.317eV) occ=1.000 0.4484914E+00 ( 12.204eV) occ=1.000 0.3982718E+00 ( 10.838eV) occ=1.000 0.3312565E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 53 weight= 0.016000 k =< 0.000 0.400 0.000> . =< 0.000 0.383 0.000> orbital energies: 0.8306640E+00 ( 22.604eV) occ=0.000 0.8306439E+00 ( 22.603eV) occ=0.000 0.5865000E+00 ( 15.960eV) occ=0.001 0.5864991E+00 ( 15.960eV) occ=0.001 0.5690465E+00 ( 15.485eV) occ=1.000 0.5602074E+00 ( 15.244eV) occ=1.000 0.5528440E+00 ( 15.044eV) occ=1.000 0.5528418E+00 ( 15.044eV) occ=1.000 0.5513121E+00 ( 15.002eV) occ=1.000 0.5513102E+00 ( 15.002eV) occ=1.000 0.5314484E+00 ( 14.462eV) occ=1.000 0.5291111E+00 ( 14.398eV) occ=1.000 0.5291058E+00 ( 14.398eV) occ=1.000 0.5289269E+00 ( 14.393eV) occ=1.000 0.4989986E+00 ( 13.579eV) occ=1.000 0.4989954E+00 ( 13.578eV) occ=1.000 0.4811029E+00 ( 13.092eV) occ=1.000 0.4638591E+00 ( 12.622eV) occ=1.000 0.4638577E+00 ( 12.622eV) occ=1.000 0.4593649E+00 ( 12.500eV) occ=1.000 0.4440733E+00 ( 12.084eV) occ=1.000 0.4440724E+00 ( 12.084eV) occ=1.000 0.3842215E+00 ( 10.455eV) occ=1.000 0.3136517E+00 ( 8.535eV) occ=1.000 Brillouin zone point: 54 weight= 0.016000 k =< -0.200 0.400 0.000> . =< -0.192 0.383 0.000> orbital energies: 0.8625686E+00 ( 23.472eV) occ=0.000 0.7325323E+00 ( 19.933eV) occ=0.000 0.5909742E+00 ( 16.081eV) occ=0.000 0.5763399E+00 ( 15.683eV) occ=0.938 0.5759378E+00 ( 15.672eV) occ=0.958 0.5666423E+00 ( 15.419eV) occ=1.000 0.5555325E+00 ( 15.117eV) occ=1.000 0.5528195E+00 ( 15.043eV) occ=1.000 0.5512184E+00 ( 15.000eV) occ=1.000 0.5483892E+00 ( 14.923eV) occ=1.000 0.5386827E+00 ( 14.658eV) occ=1.000 0.5297092E+00 ( 14.414eV) occ=1.000 0.5147391E+00 ( 14.007eV) occ=1.000 0.5085561E+00 ( 13.839eV) occ=1.000 0.4964824E+00 ( 13.510eV) occ=1.000 0.4880682E+00 ( 13.281eV) occ=1.000 0.4819393E+00 ( 13.114eV) occ=1.000 0.4668751E+00 ( 12.704eV) occ=1.000 0.4633192E+00 ( 12.608eV) occ=1.000 0.4613205E+00 ( 12.553eV) occ=1.000 0.4526405E+00 ( 12.317eV) occ=1.000 0.4484903E+00 ( 12.204eV) occ=1.000 0.3982698E+00 ( 10.838eV) occ=1.000 0.3312589E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 55 weight= 0.016000 k =< 0.400 -0.400 0.000> . =< 0.383 -0.383 0.000> orbital energies: 0.7111549E+00 ( 19.352eV) occ=0.000 0.6390121E+00 ( 17.389eV) occ=0.000 0.6390113E+00 ( 17.389eV) occ=0.000 0.5926064E+00 ( 16.126eV) occ=0.000 0.5610498E+00 ( 15.267eV) occ=1.000 0.5541146E+00 ( 15.078eV) occ=1.000 0.5541124E+00 ( 15.078eV) occ=1.000 0.5410942E+00 ( 14.724eV) occ=1.000 0.5410931E+00 ( 14.724eV) occ=1.000 0.5387800E+00 ( 14.661eV) occ=1.000 0.5363653E+00 ( 14.595eV) occ=1.000 0.5321262E+00 ( 14.480eV) occ=1.000 0.5051809E+00 ( 13.747eV) occ=1.000 0.4878096E+00 ( 13.274eV) occ=1.000 0.4878081E+00 ( 13.274eV) occ=1.000 0.4875924E+00 ( 13.268eV) occ=1.000 0.4807374E+00 ( 13.082eV) occ=1.000 0.4741779E+00 ( 12.903eV) occ=1.000 0.4741764E+00 ( 12.903eV) occ=1.000 0.4720085E+00 ( 12.844eV) occ=1.000 0.4535930E+00 ( 12.343eV) occ=1.000 0.4308329E+00 ( 11.724eV) occ=1.000 0.4308317E+00 ( 11.724eV) occ=1.000 0.3779827E+00 ( 10.286eV) occ=1.000 Brillouin zone point: 56 weight= 0.016000 k =< 0.400 0.200 0.000> . =< 0.383 0.192 0.000> orbital energies: 0.8625650E+00 ( 23.472eV) occ=0.000 0.7325417E+00 ( 19.934eV) occ=0.000 0.5909757E+00 ( 16.081eV) occ=0.000 0.5763416E+00 ( 15.683eV) occ=0.938 0.5759388E+00 ( 15.672eV) occ=0.958 0.5666437E+00 ( 15.419eV) occ=1.000 0.5555327E+00 ( 15.117eV) occ=1.000 0.5528170E+00 ( 15.043eV) occ=1.000 0.5512159E+00 ( 14.999eV) occ=1.000 0.5483905E+00 ( 14.923eV) occ=1.000 0.5386842E+00 ( 14.658eV) occ=1.000 0.5297099E+00 ( 14.414eV) occ=1.000 0.5147346E+00 ( 14.007eV) occ=1.000 0.5085569E+00 ( 13.839eV) occ=1.000 0.4964827E+00 ( 13.510eV) occ=1.000 0.4880711E+00 ( 13.281eV) occ=1.000 0.4819399E+00 ( 13.114eV) occ=1.000 0.4668727E+00 ( 12.704eV) occ=1.000 0.4633202E+00 ( 12.608eV) occ=1.000 0.4613179E+00 ( 12.553eV) occ=1.000 0.4526400E+00 ( 12.317eV) occ=1.000 0.4484918E+00 ( 12.204eV) occ=1.000 0.3982721E+00 ( 10.838eV) occ=1.000 0.3312566E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 57 weight= 0.016000 k =< 0.200 0.200 0.000> . =< 0.192 0.192 0.000> orbital energies: 0.7710270E+00 ( 20.981eV) occ=0.000 0.6576961E+00 ( 17.897eV) occ=0.000 0.6576949E+00 ( 17.897eV) occ=0.000 0.5797055E+00 ( 15.775eV) occ=0.343 0.5760890E+00 ( 15.676eV) occ=0.951 0.5760872E+00 ( 15.676eV) occ=0.951 0.5692078E+00 ( 15.489eV) occ=1.000 0.5692058E+00 ( 15.489eV) occ=1.000 0.5632782E+00 ( 15.328eV) occ=1.000 0.5540360E+00 ( 15.076eV) occ=1.000 0.5426420E+00 ( 14.766eV) occ=1.000 0.5310695E+00 ( 14.451eV) occ=1.000 0.5307668E+00 ( 14.443eV) occ=1.000 0.5307663E+00 ( 14.443eV) occ=1.000 0.5153447E+00 ( 14.023eV) occ=1.000 0.5147589E+00 ( 14.007eV) occ=1.000 0.4964110E+00 ( 13.508eV) occ=1.000 0.4487185E+00 ( 12.210eV) occ=1.000 0.4487169E+00 ( 12.210eV) occ=1.000 0.4483698E+00 ( 12.201eV) occ=1.000 0.4327276E+00 ( 11.775eV) occ=1.000 0.4240394E+00 ( 11.539eV) occ=1.000 0.4240380E+00 ( 11.539eV) occ=1.000 0.2759748E+00 ( 7.510eV) occ=1.000 Brillouin zone point: 58 weight= 0.016000 k =< 0.000 0.200 0.000> . =< 0.000 0.192 0.000> orbital energies: 0.7296643E+00 ( 19.855eV) occ=0.000 0.7296447E+00 ( 19.855eV) occ=0.000 0.6025784E+00 ( 16.397eV) occ=0.000 0.5864748E+00 ( 15.959eV) occ=0.001 0.5864732E+00 ( 15.959eV) occ=0.001 0.5763493E+00 ( 15.683eV) occ=0.937 0.5761809E+00 ( 15.679eV) occ=0.947 0.5761799E+00 ( 15.679eV) occ=0.947 0.5701897E+00 ( 15.516eV) occ=1.000 0.5701879E+00 ( 15.516eV) occ=1.000 0.5531910E+00 ( 15.053eV) occ=1.000 0.5475309E+00 ( 14.899eV) occ=1.000 0.5475271E+00 ( 14.899eV) occ=1.000 0.5437770E+00 ( 14.797eV) occ=1.000 0.5128109E+00 ( 13.954eV) occ=1.000 0.5128033E+00 ( 13.954eV) occ=1.000 0.4997267E+00 ( 13.598eV) occ=1.000 0.4432685E+00 ( 12.062eV) occ=1.000 0.4432682E+00 ( 12.062eV) occ=1.000 0.4427038E+00 ( 12.047eV) occ=1.000 0.4237353E+00 ( 11.531eV) occ=1.000 0.4237340E+00 ( 11.530eV) occ=1.000 0.4127519E+00 ( 11.232eV) occ=1.000 0.2558677E+00 ( 6.963eV) occ=1.000 Brillouin zone point: 59 weight= 0.016000 k =< 0.200 -0.200 0.000> . =< 0.192 -0.192 0.000> orbital energies: 0.7710293E+00 ( 20.981eV) occ=0.000 0.6576928E+00 ( 17.897eV) occ=0.000 0.6576915E+00 ( 17.897eV) occ=0.000 0.5797057E+00 ( 15.775eV) occ=0.343 0.5760894E+00 ( 15.676eV) occ=0.951 0.5760875E+00 ( 15.676eV) occ=0.951 0.5692079E+00 ( 15.489eV) occ=1.000 0.5692060E+00 ( 15.489eV) occ=1.000 0.5632763E+00 ( 15.328eV) occ=1.000 0.5540345E+00 ( 15.076eV) occ=1.000 0.5426406E+00 ( 14.766eV) occ=1.000 0.5310679E+00 ( 14.451eV) occ=1.000 0.5307655E+00 ( 14.443eV) occ=1.000 0.5307648E+00 ( 14.443eV) occ=1.000 0.5153412E+00 ( 14.023eV) occ=1.000 0.5147623E+00 ( 14.008eV) occ=1.000 0.4964136E+00 ( 13.508eV) occ=1.000 0.4487189E+00 ( 12.210eV) occ=1.000 0.4487174E+00 ( 12.210eV) occ=1.000 0.4483713E+00 ( 12.201eV) occ=1.000 0.4327286E+00 ( 11.775eV) occ=1.000 0.4240389E+00 ( 11.539eV) occ=1.000 0.4240375E+00 ( 11.539eV) occ=1.000 0.2759761E+00 ( 7.510eV) occ=1.000 Brillouin zone point: 60 weight= 0.016000 k =< 0.400 -0.200 0.000> . =< 0.383 -0.192 0.000> orbital energies: 0.8625683E+00 ( 23.472eV) occ=0.000 0.7325334E+00 ( 19.933eV) occ=0.000 0.5909740E+00 ( 16.081eV) occ=0.000 0.5763413E+00 ( 15.683eV) occ=0.938 0.5759393E+00 ( 15.672eV) occ=0.958 0.5666429E+00 ( 15.419eV) occ=1.000 0.5555336E+00 ( 15.117eV) occ=1.000 0.5528179E+00 ( 15.043eV) occ=1.000 0.5512168E+00 ( 14.999eV) occ=1.000 0.5483880E+00 ( 14.923eV) occ=1.000 0.5386827E+00 ( 14.658eV) occ=1.000 0.5297080E+00 ( 14.414eV) occ=1.000 0.5147381E+00 ( 14.007eV) occ=1.000 0.5085548E+00 ( 13.839eV) occ=1.000 0.4964814E+00 ( 13.510eV) occ=1.000 0.4880685E+00 ( 13.281eV) occ=1.000 0.4819405E+00 ( 13.114eV) occ=1.000 0.4668736E+00 ( 12.704eV) occ=1.000 0.4633207E+00 ( 12.608eV) occ=1.000 0.4613206E+00 ( 12.553eV) occ=1.000 0.4526413E+00 ( 12.317eV) occ=1.000 0.4484907E+00 ( 12.204eV) occ=1.000 0.3982700E+00 ( 10.838eV) occ=1.000 0.3312589E+00 ( 9.014eV) occ=1.000 Brillouin zone point: 61 weight= 0.016000 k =< 0.400 0.000 0.000> . =< 0.383 0.000 0.000> orbital energies: 0.8306650E+00 ( 22.604eV) occ=0.000 0.8306435E+00 ( 22.603eV) occ=0.000 0.5865088E+00 ( 15.960eV) occ=0.001 0.5864941E+00 ( 15.959eV) occ=0.001 0.5690481E+00 ( 15.485eV) occ=1.000 0.5602089E+00 ( 15.244eV) occ=1.000 0.5528425E+00 ( 15.044eV) occ=1.000 0.5528415E+00 ( 15.044eV) occ=1.000 0.5513307E+00 ( 15.003eV) occ=1.000 0.5512884E+00 ( 15.001eV) occ=1.000 0.5314466E+00 ( 14.462eV) occ=1.000 0.5291095E+00 ( 14.398eV) occ=1.000 0.5291057E+00 ( 14.398eV) occ=1.000 0.5289248E+00 ( 14.393eV) occ=1.000 0.4989988E+00 ( 13.579eV) occ=1.000 0.4989940E+00 ( 13.578eV) occ=1.000 0.4811045E+00 ( 13.092eV) occ=1.000 0.4638592E+00 ( 12.622eV) occ=1.000 0.4638562E+00 ( 12.622eV) occ=1.000 0.4593665E+00 ( 12.500eV) occ=1.000 0.4441105E+00 ( 12.085eV) occ=1.000 0.4440370E+00 ( 12.083eV) occ=1.000 0.3842218E+00 ( 10.455eV) occ=1.000 0.3136518E+00 ( 8.535eV) occ=1.000 Brillouin zone point: 62 weight= 0.016000 k =< 0.200 0.000 0.000> . =< 0.192 0.000 0.000> orbital energies: 0.7296653E+00 ( 19.855eV) occ=0.000 0.7296442E+00 ( 19.855eV) occ=0.000 0.6025768E+00 ( 16.397eV) occ=0.000 0.5864833E+00 ( 15.959eV) occ=0.001 0.5864685E+00 ( 15.959eV) occ=0.001 0.5763508E+00 ( 15.683eV) occ=0.937 0.5761809E+00 ( 15.679eV) occ=0.947 0.5761781E+00 ( 15.679eV) occ=0.947 0.5702040E+00 ( 15.516eV) occ=1.000 0.5701716E+00 ( 15.515eV) occ=1.000 0.5531925E+00 ( 15.053eV) occ=1.000 0.5475312E+00 ( 14.899eV) occ=1.000 0.5475257E+00 ( 14.899eV) occ=1.000 0.5437754E+00 ( 14.797eV) occ=1.000 0.5128093E+00 ( 13.954eV) occ=1.000 0.5128032E+00 ( 13.954eV) occ=1.000 0.4997283E+00 ( 13.598eV) occ=1.000 0.4432683E+00 ( 12.062eV) occ=1.000 0.4432669E+00 ( 12.062eV) occ=1.000 0.4427054E+00 ( 12.047eV) occ=1.000 0.4237747E+00 ( 11.532eV) occ=1.000 0.4236952E+00 ( 11.529eV) occ=1.000 0.4127517E+00 ( 11.232eV) occ=1.000 0.2558677E+00 ( 6.963eV) occ=1.000 Brillouin zone point: 63 weight= 0.008000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6729736E+00 ( 18.313eV) occ=0.000 0.6729723E+00 ( 18.313eV) occ=0.000 0.6729491E+00 ( 18.312eV) occ=0.000 0.5864739E+00 ( 15.959eV) occ=0.001 0.5864684E+00 ( 15.959eV) occ=0.001 0.5864675E+00 ( 15.959eV) occ=0.001 0.5864656E+00 ( 15.959eV) occ=0.001 0.5864637E+00 ( 15.959eV) occ=0.001 0.5864592E+00 ( 15.958eV) occ=0.001 0.5791953E+00 ( 15.761eV) occ=0.465 0.5791829E+00 ( 15.760eV) occ=0.468 0.5791676E+00 ( 15.760eV) occ=0.473 0.5505462E+00 ( 14.981eV) occ=1.000 0.5505400E+00 ( 14.981eV) occ=1.000 0.5071155E+00 ( 13.799eV) occ=1.000 0.5071111E+00 ( 13.799eV) occ=1.000 0.5071056E+00 ( 13.799eV) occ=1.000 0.4365478E+00 ( 11.879eV) occ=1.000 0.4365470E+00 ( 11.879eV) occ=1.000 0.4365462E+00 ( 11.879eV) occ=1.000 0.4137269E+00 ( 11.258eV) occ=1.000 0.4136859E+00 ( 11.257eV) occ=1.000 0.4136448E+00 ( 11.256eV) occ=1.000 0.2349386E+00 ( 6.393eV) occ=1.000 Total BAND energy : -0.1713568868E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00002 -3.27815 -3.27824 ) - fixed 3 Ni ( -3.27814 -0.00003 -3.27823 ) - fixed 4 Ni ( 3.27817 3.27817 0.00000 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2981 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.66100 0.00011 -0.00002 ) ( 0.00011 -15.66106 0.00004 ) ( -0.00002 0.00004 -15.66063 ) =================================================== |S| = 0.27125E+02 pressure = -.157E+02 au = -.461E+04 Mbar = -.461E+06 GPa = -.455E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.20441 0.00004 -0.00001 ) ( 0.00004 -1.20441 0.00001 ) ( -0.00001 0.00001 -1.20437 ) =================================================== |S| = 0.20861E+01 pressure = -.120E+01 au = -.354E+03 Mbar = -.354E+05 GPa = -.350E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.81158 -0.00002 0.00001 ) ( -0.00002 -8.81158 -0.00001 ) ( 0.00001 -0.00001 -8.81136 ) =================================================== |S| = 0.15262E+02 pressure = -.881E+01 au = -.259E+04 Mbar = -.259E+06 GPa = -.256E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.57294 -0.00012 0.00002 ) ( -0.00012 16.57299 -0.00004 ) ( 0.00002 -0.00004 16.57253 ) =================================================== |S| = 0.28705E+02 pressure = 0.166E+02 au = 0.488E+04 Mbar = 0.488E+06 GPa = 0.481E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.10719 0.00003 -0.00001 ) ( 0.00003 -4.10720 0.00001 ) ( -0.00001 0.00001 -4.10708 ) =================================================== |S| = 0.71138E+01 pressure = -.411E+01 au = -.121E+04 Mbar = -.121E+06 GPa = -.119E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.09915 -0.00005 0.00001 ) ( -0.00005 6.09916 -0.00002 ) ( 0.00001 -0.00002 6.09899 ) =================================================== |S| = 0.10564E+02 pressure = 0.610E+01 au = 0.179E+04 Mbar = 0.179E+06 GPa = 0.177E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.99196 -0.00002 0.00000 ) ( -0.00002 1.99197 -0.00001 ) ( 0.00000 -0.00001 1.99191 ) =================================================== |S| = 0.34502E+01 pressure = 0.199E+01 au = 0.586E+03 Mbar = 0.586E+05 GPa = 0.578E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 7.11073 0.00001 0.00000 ) ( 0.00001 7.11073 0.00000 ) ( 0.00000 0.00000 7.11056 ) =================================================== |S| = 0.12316E+02 pressure = 0.711E+01 au = 0.209E+04 Mbar = 0.209E+06 GPa = 0.206E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00136 0.00000 0.00000 ) ( 0.00000 -0.00136 0.00000 ) ( 0.00000 0.00000 -0.00136 ) =================================================== |S| = 0.23577E-02 pressure = -.136E-02 au = -.400E+00 Mbar = -.400E+02 GPa = -.395E+06 atm dE/da = -0.00136 dE/db = -0.00136 dE/dc = -0.00136 dE/dalpha = 0.00000 dE/dbeta = -0.00001 dE/dgamma = -0.00003 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00003 0.00000 0.00000 ) ( 0.00000 0.00003 0.00000 ) ( 0.00000 0.00000 0.00003 ) =================================================== |S| = 0.54848E-04 pressure = 0.317E-04 au = 0.932E-02 Mbar = 0.932E+00 GPa = 0.919E+04 atm Writing Crystallographic Information File:./perm/nickel555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.159942E+02 main loop : 0.595391E+03 epilogue : 0.943162E+01 total : 0.620817E+03 cputime/step: 0.100914E+02 ( 59 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.238186E+03 0.403706E+01 dot products : 0.653902E+02 0.110831E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.236090E+01 0.400152E-01 local pseudopotentials : 0.771594E-02 0.130779E-03 non-local pseudopotentials : 0.141888E+03 0.240489E+01 hartree potentials : 0.233448E-01 0.395674E-03 ion-ion interaction : 0.448320E-01 0.759864E-03 structure factors : 0.888348E+01 0.150567E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.401626E+02 0.680722E+00 queue fft : 0.621524E+02 0.105343E+01 queue fft (serial) : 0.259434E+02 0.439719E+00 queue fft (message passing): 0.326233E+02 0.552938E+00 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 Sun Sep 12 19:10:52 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -171.35688685 0.0D+00 0.00136 0.00051 0.00000 0.00000 1193.3 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 19:10:52 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.559 0.000 0.000 > a2=< 0.000 6.559 0.000 > a3=< 0.000 0.000 6.559 > reciprocal: b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > lattice: a= 6.559 b= 6.559 c= 6.559 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 282.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 63 weight= 0.016 ks=< 0.400 0.400 0.400 >, k=< 0.383 0.383 0.383> weight= 0.016 ks=< 0.200 0.400 0.400 >, k=< 0.192 0.383 0.383> weight= 0.016 ks=< 0.000 0.400 0.400 >, k=< 0.000 0.383 0.383> weight= 0.016 ks=< -0.200 0.400 0.400 >, k=< -0.192 0.383 0.383> weight= 0.016 ks=< -0.400 0.400 0.400 >, k=< -0.383 0.383 0.383> weight= 0.016 ks=< 0.400 0.200 0.400 >, k=< 0.383 0.192 0.383> weight= 0.016 ks=< 0.200 0.200 0.400 >, k=< 0.192 0.192 0.383> weight= 0.016 ks=< 0.000 0.200 0.400 >, k=< 0.000 0.192 0.383> weight= 0.016 ks=< -0.200 0.200 0.400 >, k=< -0.192 0.192 0.383> weight= 0.016 ks=< -0.400 0.200 0.400 >, k=< -0.383 0.192 0.383> weight= 0.016 ks=< 0.400 0.000 0.400 >, k=< 0.383 0.000 0.383> weight= 0.016 ks=< 0.200 0.000 0.400 >, k=< 0.192 0.000 0.383> weight= 0.016 ks=< 0.000 0.000 0.400 >, k=< 0.000 0.000 0.383> weight= 0.016 ks=< -0.200 0.000 0.400 >, k=< -0.192 0.000 0.383> weight= 0.016 ks=< 0.400 0.000 -0.400 >, k=< 0.383 0.000 -0.383> weight= 0.016 ks=< 0.400 -0.200 0.400 >, k=< 0.383 -0.192 0.383> weight= 0.016 ks=< 0.200 -0.200 0.400 >, k=< 0.192 -0.192 0.383> weight= 0.016 ks=< 0.000 -0.200 0.400 >, k=< 0.000 -0.192 0.383> weight= 0.016 ks=< 0.200 0.200 -0.400 >, k=< 0.192 0.192 -0.383> weight= 0.016 ks=< 0.400 0.200 -0.400 >, k=< 0.383 0.192 -0.383> weight= 0.016 ks=< 0.400 -0.400 0.400 >, k=< 0.383 -0.383 0.383> weight= 0.016 ks=< 0.200 -0.400 0.400 >, k=< 0.192 -0.383 0.383> weight= 0.016 ks=< 0.000 0.400 -0.400 >, k=< 0.000 0.383 -0.383> weight= 0.016 ks=< 0.200 0.400 -0.400 >, k=< 0.192 0.383 -0.383> weight= 0.016 ks=< 0.400 0.400 -0.400 >, k=< 0.383 0.383 -0.383> weight= 0.016 ks=< 0.400 0.400 0.200 >, k=< 0.383 0.383 0.192> weight= 0.016 ks=< 0.200 0.400 0.200 >, k=< 0.192 0.383 0.192> weight= 0.016 ks=< 0.000 0.400 0.200 >, k=< 0.000 0.383 0.192> weight= 0.016 ks=< -0.200 0.400 0.200 >, k=< -0.192 0.383 0.192> weight= 0.016 ks=< -0.400 0.400 0.200 >, k=< -0.383 0.383 0.192> weight= 0.016 ks=< 0.400 0.200 0.200 >, k=< 0.383 0.192 0.192> weight= 0.016 ks=< 0.200 0.200 0.200 >, k=< 0.192 0.192 0.192> weight= 0.016 ks=< 0.000 0.200 0.200 >, k=< 0.000 0.192 0.192> weight= 0.016 ks=< -0.200 0.200 0.200 >, k=< -0.192 0.192 0.192> weight= 0.016 ks=< 0.400 -0.200 -0.200 >, k=< 0.383 -0.192 -0.192> weight= 0.016 ks=< 0.400 0.000 0.200 >, k=< 0.383 0.000 0.192> weight= 0.016 ks=< 0.200 0.000 0.200 >, k=< 0.192 0.000 0.192> weight= 0.016 ks=< 0.000 0.000 0.200 >, k=< 0.000 0.000 0.192> weight= 0.016 ks=< 0.200 0.000 -0.200 >, k=< 0.192 0.000 -0.192> weight= 0.016 ks=< 0.400 0.000 -0.200 >, k=< 0.383 0.000 -0.192> weight= 0.016 ks=< 0.400 -0.200 0.200 >, k=< 0.383 -0.192 0.192> weight= 0.016 ks=< 0.200 -0.200 0.200 >, k=< 0.192 -0.192 0.192> weight= 0.016 ks=< 0.000 0.200 -0.200 >, k=< 0.000 0.192 -0.192> weight= 0.016 ks=< 0.200 0.200 -0.200 >, k=< 0.192 0.192 -0.192> weight= 0.016 ks=< 0.400 0.200 -0.200 >, k=< 0.383 0.192 -0.192> weight= 0.016 ks=< 0.400 -0.400 0.200 >, k=< 0.383 -0.383 0.192> weight= 0.016 ks=< -0.200 0.400 -0.200 >, k=< -0.192 0.383 -0.192> weight= 0.016 ks=< 0.000 0.400 -0.200 >, k=< 0.000 0.383 -0.192> weight= 0.016 ks=< 0.200 0.400 -0.200 >, k=< 0.192 0.383 -0.192> weight= 0.016 ks=< 0.400 0.400 -0.200 >, k=< 0.383 0.383 -0.192> weight= 0.016 ks=< 0.400 0.400 0.000 >, k=< 0.383 0.383 0.000> weight= 0.016 ks=< 0.200 0.400 0.000 >, k=< 0.192 0.383 0.000> weight= 0.016 ks=< 0.000 0.400 0.000 >, k=< 0.000 0.383 0.000> weight= 0.016 ks=< -0.200 0.400 0.000 >, k=< -0.192 0.383 0.000> weight= 0.016 ks=< 0.400 -0.400 0.000 >, k=< 0.383 -0.383 0.000> weight= 0.016 ks=< 0.400 0.200 0.000 >, k=< 0.383 0.192 0.000> weight= 0.016 ks=< 0.200 0.200 0.000 >, k=< 0.192 0.192 0.000> weight= 0.016 ks=< 0.000 0.200 0.000 >, k=< 0.000 0.192 0.000> weight= 0.016 ks=< 0.200 -0.200 0.000 >, k=< 0.192 -0.192 0.000> weight= 0.016 ks=< 0.400 -0.200 0.000 >, k=< 0.383 -0.192 0.000> weight= 0.016 ks=< 0.400 0.000 0.000 >, k=< 0.383 0.000 0.000> weight= 0.016 ks=< 0.200 0.000 0.000 >, k=< 0.192 0.000 0.000> weight= 0.008 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13397 waves 13397 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 15 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 16 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 17 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 18 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 19 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 20 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 21 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 22 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 23 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 24 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 25 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 26 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 27 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 28 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 29 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 30 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 31 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 32 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 33 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 34 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 35 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 36 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 37 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 38 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 39 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 40 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 41 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 42 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 43 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 44 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 45 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 46 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 47 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 48 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 49 cutoff= 50.000 fft= 32x 32x 32( 4759 waves 4759 per task) wavefnc 50 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 51 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 52 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 53 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 54 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 55 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 56 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 57 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 58 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 59 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 60 cutoff= 50.000 fft= 32x 32x 32( 4766 waves 4766 per task) wavefnc 61 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 62 cutoff= 50.000 fft= 32x 32x 32( 4765 waves 4765 per task) wavefnc 63 cutoff= 50.000 fft= 32x 32x 32( 4729 waves 4729 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 19:11:16 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713562231E+03 -0.69956E-04 0.16274E-05 0.15550E-04 2 -0.1713562362E+03 -0.13034E-04 0.90754E-06 0.91111E-05 3 -0.1713562452E+03 -0.90359E-05 0.47268E-06 0.50803E-05 4 -0.1713562490E+03 -0.37700E-05 0.27966E-06 0.31016E-05 5 -0.1713562515E+03 -0.25626E-05 0.16285E-06 0.18685E-05 6 -0.1713562533E+03 -0.18153E-05 0.94576E-07 0.11133E-05 7 -0.1713562546E+03 -0.12763E-05 0.54373E-07 0.65605E-06 8 -0.1713562556E+03 -0.93524E-06 0.31187E-07 0.38159E-06 9 -0.1713562562E+03 -0.68905E-06 0.17912E-07 0.21996E-06 10 -0.1713562568E+03 -0.52879E-06 0.10292E-07 0.12476E-06 11 -0.1713562572E+03 -0.40907E-06 0.60407E-08 0.70549E-07 12 -0.1713562575E+03 -0.32674E-06 0.36187E-08 0.39578E-07 13 -0.1713562578E+03 -0.26252E-06 0.22773E-08 0.22680E-07 14 -0.1713562580E+03 -0.21477E-06 0.15197E-08 0.13524E-07 15 -0.1713562582E+03 -0.17669E-06 0.10796E-08 0.87716E-08 16 -0.1713562583E+03 -0.14758E-06 0.83010E-09 0.64351E-08 17 -0.1713562584E+03 -0.12333E-06 0.65974E-09 0.52387E-08 18 -0.1713562585E+03 -0.10324E-06 0.55919E-09 0.47398E-08 19 -0.1713562586E+03 -0.86129E-07 0.47046E-09 0.43889E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 19:13:48 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713569077E+03 ( -0.42839E+02/ion) total orbital energy: 0.1989784307E+02 ( 0.82908E+00/electron) hartree energy : 0.2371829523E+02 ( 0.98826E+00/electron) exc-corr energy : -0.6524179935E+02 ( -0.27184E+01/electron) ion-ion energy : -0.1398021388E+03 ( -0.34951E+02/ion) smearing energy : -0.6490264889E-03 ( -0.27043E-04/electron) K.S. kinetic energy : 0.1540250472E+03 ( 0.64177E+01/electron) K.S. V_l energy : 0.5578397790E+02 ( 0.23243E+01/electron) K.S. V_nl energy : -0.1596354668E+03 ( -0.66515E+01/electron) K.S. V_Hart energy : 0.4743659047E+02 ( 0.19765E+01/electron) K.S. V_xc energy : -0.3750743215E+02 ( -0.15628E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.6097860856E+00 Fermi energy = 0.5782363E+00 ( 15.735eV) Brillouin zone point: 1 weight= 0.016000 k =< 0.400 0.400 0.400> . =< 0.383 0.383 0.383> orbital energies: 0.6261013E+00 ( 17.037eV) occ=0.000 0.6260960E+00 ( 17.037eV) occ=0.000 0.6260902E+00 ( 17.037eV) occ=0.000 0.5788809E+00 ( 15.752eV) occ=0.340 0.5788715E+00 ( 15.752eV) occ=0.340 0.5788601E+00 ( 15.752eV) occ=0.341 0.5728088E+00 ( 15.587eV) occ=0.996 0.5728076E+00 ( 15.587eV) occ=0.996 0.5281350E+00 ( 14.371eV) occ=1.000 0.5258581E+00 ( 14.309eV) occ=1.000 0.5258503E+00 ( 14.309eV) occ=1.000 0.5258418E+00 ( 14.309eV) occ=1.000 0.5108788E+00 ( 13.902eV) occ=1.000 0.5108658E+00 ( 13.901eV) occ=1.000 0.5108579E+00 ( 13.901eV) occ=1.000 0.5071260E+00 ( 13.800eV) occ=1.000 0.5071154E+00 ( 13.799eV) occ=1.000 0.4973363E+00 ( 13.533eV) occ=1.000 0.4973359E+00 ( 13.533eV) occ=1.000 0.4973317E+00 ( 13.533eV) occ=1.000 0.4157443E+00 ( 11.313eV) occ=1.000 0.4157410E+00 ( 11.313eV) occ=1.000 0.4157370E+00 ( 11.313eV) occ=1.000 0.3981461E+00 ( 10.834eV) occ=1.000 Brillouin zone point: 2 weight= 0.016000 k =< 0.200 0.400 0.400> . =< 0.192 0.383 0.383> orbital energies: 0.6955405E+00 ( 18.927eV) occ=0.000 0.6349490E+00 ( 17.278eV) occ=0.000 0.6349240E+00 ( 17.277eV) occ=0.000 0.5851947E+00 ( 15.924eV) occ=0.001 0.5712099E+00 ( 15.544eV) occ=0.999 0.5700455E+00 ( 15.512eV) occ=1.000 0.5700326E+00 ( 15.511eV) occ=1.000 0.5553085E+00 ( 15.111eV) occ=1.000 0.5249746E+00 ( 14.285eV) occ=1.000 0.5239461E+00 ( 14.257eV) occ=1.000 0.5239414E+00 ( 14.257eV) occ=1.000 0.5154158E+00 ( 14.025eV) occ=1.000 0.5065794E+00 ( 13.785eV) occ=1.000 0.5027193E+00 ( 13.680eV) occ=1.000 0.4977654E+00 ( 13.545eV) occ=1.000 0.4977554E+00 ( 13.545eV) occ=1.000 0.4916414E+00 ( 13.378eV) occ=1.000 0.4839574E+00 ( 13.169eV) occ=1.000 0.4839518E+00 ( 13.169eV) occ=1.000 0.4792929E+00 ( 13.042eV) occ=1.000 0.4375702E+00 ( 11.907eV) occ=1.000 0.4238195E+00 ( 11.533eV) occ=1.000 0.4238175E+00 ( 11.533eV) occ=1.000 0.3839469E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 3 weight= 0.016000 k =< 0.000 0.400 0.400> . =< 0.000 0.383 0.383> orbital energies: 0.7078891E+00 ( 19.263eV) occ=0.000 0.6380589E+00 ( 17.363eV) occ=0.000 0.6380306E+00 ( 17.362eV) occ=0.000 0.5917190E+00 ( 16.102eV) occ=0.000 0.5602337E+00 ( 15.245eV) occ=1.000 0.5533242E+00 ( 15.057eV) occ=1.000 0.5532932E+00 ( 15.056eV) occ=1.000 0.5403208E+00 ( 14.703eV) occ=1.000 0.5403009E+00 ( 14.702eV) occ=1.000 0.5380080E+00 ( 14.640eV) occ=1.000 0.5355916E+00 ( 14.574eV) occ=1.000 0.5313617E+00 ( 14.459eV) occ=1.000 0.5044599E+00 ( 13.727eV) occ=1.000 0.4871346E+00 ( 13.256eV) occ=1.000 0.4871078E+00 ( 13.255eV) occ=1.000 0.4868954E+00 ( 13.249eV) occ=1.000 0.4800491E+00 ( 13.063eV) occ=1.000 0.4735148E+00 ( 12.885eV) occ=1.000 0.4734916E+00 ( 12.884eV) occ=1.000 0.4713384E+00 ( 12.826eV) occ=1.000 0.4529008E+00 ( 12.324eV) occ=1.000 0.4301316E+00 ( 11.705eV) occ=1.000 0.4301181E+00 ( 11.704eV) occ=1.000 0.3772681E+00 ( 10.266eV) occ=1.000 Brillouin zone point: 4 weight= 0.016000 k =< -0.200 0.400 0.400> . =< -0.192 0.383 0.383> orbital energies: 0.6955398E+00 ( 18.927eV) occ=0.000 0.6349493E+00 ( 17.278eV) occ=0.000 0.6349243E+00 ( 17.277eV) occ=0.000 0.5851944E+00 ( 15.924eV) occ=0.001 0.5712092E+00 ( 15.544eV) occ=0.999 0.5700451E+00 ( 15.512eV) occ=1.000 0.5700324E+00 ( 15.511eV) occ=1.000 0.5553084E+00 ( 15.111eV) occ=1.000 0.5249742E+00 ( 14.285eV) occ=1.000 0.5239451E+00 ( 14.257eV) occ=1.000 0.5239399E+00 ( 14.257eV) occ=1.000 0.5154167E+00 ( 14.025eV) occ=1.000 0.5065784E+00 ( 13.785eV) occ=1.000 0.5027180E+00 ( 13.680eV) occ=1.000 0.4977660E+00 ( 13.545eV) occ=1.000 0.4977560E+00 ( 13.545eV) occ=1.000 0.4916424E+00 ( 13.378eV) occ=1.000 0.4839575E+00 ( 13.169eV) occ=1.000 0.4839520E+00 ( 13.169eV) occ=1.000 0.4792933E+00 ( 13.042eV) occ=1.000 0.4375704E+00 ( 11.907eV) occ=1.000 0.4238192E+00 ( 11.533eV) occ=1.000 0.4238183E+00 ( 11.533eV) occ=1.000 0.3839479E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 5 weight= 0.016000 k =< -0.400 0.400 0.400> . =< -0.383 0.383 0.383> orbital energies: 0.6261016E+00 ( 17.037eV) occ=0.000 0.6260945E+00 ( 17.037eV) occ=0.000 0.6260908E+00 ( 17.037eV) occ=0.000 0.5788802E+00 ( 15.752eV) occ=0.341 0.5788707E+00 ( 15.752eV) occ=0.341 0.5788595E+00 ( 15.752eV) occ=0.341 0.5728099E+00 ( 15.587eV) occ=0.996 0.5728067E+00 ( 15.587eV) occ=0.996 0.5281374E+00 ( 14.371eV) occ=1.000 0.5258583E+00 ( 14.309eV) occ=1.000 0.5258486E+00 ( 14.309eV) occ=1.000 0.5258419E+00 ( 14.309eV) occ=1.000 0.5108769E+00 ( 13.902eV) occ=1.000 0.5108651E+00 ( 13.901eV) occ=1.000 0.5108568E+00 ( 13.901eV) occ=1.000 0.5071218E+00 ( 13.800eV) occ=1.000 0.5071192E+00 ( 13.800eV) occ=1.000 0.4973372E+00 ( 13.533eV) occ=1.000 0.4973368E+00 ( 13.533eV) occ=1.000 0.4973337E+00 ( 13.533eV) occ=1.000 0.4157443E+00 ( 11.313eV) occ=1.000 0.4157405E+00 ( 11.313eV) occ=1.000 0.4157372E+00 ( 11.313eV) occ=1.000 0.3981472E+00 ( 10.834eV) occ=1.000 Brillouin zone point: 6 weight= 0.016000 k =< 0.400 0.200 0.400> . =< 0.383 0.192 0.383> orbital energies: 0.6955433E+00 ( 18.927eV) occ=0.000 0.6349360E+00 ( 17.278eV) occ=0.000 0.6349342E+00 ( 17.278eV) occ=0.000 0.5851952E+00 ( 15.924eV) occ=0.001 0.5712100E+00 ( 15.544eV) occ=0.999 0.5700403E+00 ( 15.512eV) occ=1.000 0.5700385E+00 ( 15.512eV) occ=1.000 0.5553080E+00 ( 15.111eV) occ=1.000 0.5249739E+00 ( 14.285eV) occ=1.000 0.5239463E+00 ( 14.257eV) occ=1.000 0.5239437E+00 ( 14.257eV) occ=1.000 0.5154146E+00 ( 14.025eV) occ=1.000 0.5065806E+00 ( 13.785eV) occ=1.000 0.5027199E+00 ( 13.680eV) occ=1.000 0.4977615E+00 ( 13.545eV) occ=1.000 0.4977573E+00 ( 13.545eV) occ=1.000 0.4916414E+00 ( 13.378eV) occ=1.000 0.4839547E+00 ( 13.169eV) occ=1.000 0.4839542E+00 ( 13.169eV) occ=1.000 0.4792938E+00 ( 13.042eV) occ=1.000 0.4375704E+00 ( 11.907eV) occ=1.000 0.4238187E+00 ( 11.533eV) occ=1.000 0.4238171E+00 ( 11.533eV) occ=1.000 0.3839475E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 7 weight= 0.016000 k =< 0.200 0.200 0.400> . =< 0.192 0.192 0.383> orbital energies: 0.7389073E+00 ( 20.107eV) occ=0.000 0.7389050E+00 ( 20.107eV) occ=0.000 0.5954074E+00 ( 16.202eV) occ=0.000 0.5767425E+00 ( 15.694eV) occ=0.813 0.5765134E+00 ( 15.688eV) occ=0.845 0.5765126E+00 ( 15.688eV) occ=0.845 0.5639241E+00 ( 15.345eV) occ=1.000 0.5533248E+00 ( 15.057eV) occ=1.000 0.5392625E+00 ( 14.674eV) occ=1.000 0.5392609E+00 ( 14.674eV) occ=1.000 0.5326298E+00 ( 14.494eV) occ=1.000 0.5194102E+00 ( 14.134eV) occ=1.000 0.5119553E+00 ( 13.931eV) occ=1.000 0.5034643E+00 ( 13.700eV) occ=1.000 0.4956924E+00 ( 13.489eV) occ=1.000 0.4956912E+00 ( 13.489eV) occ=1.000 0.4843492E+00 ( 13.180eV) occ=1.000 0.4681858E+00 ( 12.740eV) occ=1.000 0.4638309E+00 ( 12.622eV) occ=1.000 0.4638303E+00 ( 12.622eV) occ=1.000 0.4489399E+00 ( 12.216eV) occ=1.000 0.4489394E+00 ( 12.216eV) occ=1.000 0.4067548E+00 ( 11.068eV) occ=1.000 0.3457955E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 8 weight= 0.016000 k =< 0.000 0.200 0.400> . =< 0.000 0.192 0.383> orbital energies: 0.8194542E+00 ( 22.299eV) occ=0.000 0.7314509E+00 ( 19.904eV) occ=0.000 0.5900942E+00 ( 16.057eV) occ=0.000 0.5754988E+00 ( 15.660eV) occ=0.938 0.5750980E+00 ( 15.649eV) occ=0.957 0.5658178E+00 ( 15.397eV) occ=1.000 0.5547230E+00 ( 15.095eV) occ=1.000 0.5520181E+00 ( 15.021eV) occ=1.000 0.5504190E+00 ( 14.978eV) occ=1.000 0.5475982E+00 ( 14.901eV) occ=1.000 0.5379059E+00 ( 14.637eV) occ=1.000 0.5289485E+00 ( 14.394eV) occ=1.000 0.5140035E+00 ( 13.987eV) occ=1.000 0.5078181E+00 ( 13.819eV) occ=1.000 0.4957682E+00 ( 13.491eV) occ=1.000 0.4873604E+00 ( 13.262eV) occ=1.000 0.4812556E+00 ( 13.096eV) occ=1.000 0.4662103E+00 ( 12.686eV) occ=1.000 0.4626662E+00 ( 12.590eV) occ=1.000 0.4606498E+00 ( 12.535eV) occ=1.000 0.4520003E+00 ( 12.300eV) occ=1.000 0.4478401E+00 ( 12.186eV) occ=1.000 0.3975759E+00 ( 10.819eV) occ=1.000 0.3305699E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 9 weight= 0.016000 k =< -0.200 0.200 0.400> . =< -0.192 0.192 0.383> orbital energies: 0.7389058E+00 ( 20.107eV) occ=0.000 0.7389049E+00 ( 20.107eV) occ=0.000 0.5954086E+00 ( 16.202eV) occ=0.000 0.5767422E+00 ( 15.694eV) occ=0.813 0.5765122E+00 ( 15.688eV) occ=0.845 0.5765115E+00 ( 15.688eV) occ=0.845 0.5639236E+00 ( 15.345eV) occ=1.000 0.5533256E+00 ( 15.057eV) occ=1.000 0.5392617E+00 ( 14.674eV) occ=1.000 0.5392604E+00 ( 14.674eV) occ=1.000 0.5326281E+00 ( 14.494eV) occ=1.000 0.5194068E+00 ( 14.134eV) occ=1.000 0.5119580E+00 ( 13.931eV) occ=1.000 0.5034657E+00 ( 13.700eV) occ=1.000 0.4956915E+00 ( 13.489eV) occ=1.000 0.4956903E+00 ( 13.489eV) occ=1.000 0.4843496E+00 ( 13.180eV) occ=1.000 0.4681861E+00 ( 12.740eV) occ=1.000 0.4638307E+00 ( 12.622eV) occ=1.000 0.4638305E+00 ( 12.622eV) occ=1.000 0.4489408E+00 ( 12.216eV) occ=1.000 0.4489403E+00 ( 12.216eV) occ=1.000 0.4067563E+00 ( 11.068eV) occ=1.000 0.3457960E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 10 weight= 0.016000 k =< -0.400 0.200 0.400> . =< -0.383 0.192 0.383> orbital energies: 0.6955401E+00 ( 18.927eV) occ=0.000 0.6349373E+00 ( 17.278eV) occ=0.000 0.6349362E+00 ( 17.278eV) occ=0.000 0.5851945E+00 ( 15.924eV) occ=0.001 0.5712094E+00 ( 15.544eV) occ=0.999 0.5700392E+00 ( 15.512eV) occ=1.000 0.5700385E+00 ( 15.512eV) occ=1.000 0.5553082E+00 ( 15.111eV) occ=1.000 0.5249743E+00 ( 14.285eV) occ=1.000 0.5239441E+00 ( 14.257eV) occ=1.000 0.5239409E+00 ( 14.257eV) occ=1.000 0.5154171E+00 ( 14.025eV) occ=1.000 0.5065779E+00 ( 13.785eV) occ=1.000 0.5027177E+00 ( 13.680eV) occ=1.000 0.4977627E+00 ( 13.545eV) occ=1.000 0.4977591E+00 ( 13.545eV) occ=1.000 0.4916426E+00 ( 13.378eV) occ=1.000 0.4839556E+00 ( 13.169eV) occ=1.000 0.4839543E+00 ( 13.169eV) occ=1.000 0.4792935E+00 ( 13.042eV) occ=1.000 0.4375702E+00 ( 11.907eV) occ=1.000 0.4238192E+00 ( 11.533eV) occ=1.000 0.4238186E+00 ( 11.533eV) occ=1.000 0.3839480E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 11 weight= 0.016000 k =< 0.400 0.000 0.400> . =< 0.383 0.000 0.383> orbital energies: 0.7078923E+00 ( 19.263eV) occ=0.000 0.6380440E+00 ( 17.362eV) occ=0.000 0.6380426E+00 ( 17.362eV) occ=0.000 0.5917195E+00 ( 16.102eV) occ=0.000 0.5602340E+00 ( 15.245eV) occ=1.000 0.5533101E+00 ( 15.056eV) occ=1.000 0.5533086E+00 ( 15.056eV) occ=1.000 0.5403117E+00 ( 14.703eV) occ=1.000 0.5403113E+00 ( 14.703eV) occ=1.000 0.5380063E+00 ( 14.640eV) occ=1.000 0.5355916E+00 ( 14.574eV) occ=1.000 0.5313604E+00 ( 14.459eV) occ=1.000 0.5044609E+00 ( 13.727eV) occ=1.000 0.4871214E+00 ( 13.255eV) occ=1.000 0.4871192E+00 ( 13.255eV) occ=1.000 0.4868948E+00 ( 13.249eV) occ=1.000 0.4800492E+00 ( 13.063eV) occ=1.000 0.4735042E+00 ( 12.885eV) occ=1.000 0.4735029E+00 ( 12.885eV) occ=1.000 0.4713394E+00 ( 12.826eV) occ=1.000 0.4529018E+00 ( 12.324eV) occ=1.000 0.4301247E+00 ( 11.704eV) occ=1.000 0.4301233E+00 ( 11.704eV) occ=1.000 0.3772695E+00 ( 10.266eV) occ=1.000 Brillouin zone point: 12 weight= 0.016000 k =< 0.200 0.000 0.400> . =< 0.192 0.000 0.383> orbital energies: 0.8196600E+00 ( 22.304eV) occ=0.000 0.7314494E+00 ( 19.904eV) occ=0.000 0.5900936E+00 ( 16.057eV) occ=0.000 0.5754989E+00 ( 15.660eV) occ=0.938 0.5750981E+00 ( 15.649eV) occ=0.957 0.5658175E+00 ( 15.397eV) occ=1.000 0.5547231E+00 ( 15.095eV) occ=1.000 0.5520189E+00 ( 15.021eV) occ=1.000 0.5504195E+00 ( 14.978eV) occ=1.000 0.5475972E+00 ( 14.901eV) occ=1.000 0.5379052E+00 ( 14.637eV) occ=1.000 0.5289488E+00 ( 14.394eV) occ=1.000 0.5140040E+00 ( 13.987eV) occ=1.000 0.5078172E+00 ( 13.819eV) occ=1.000 0.4957679E+00 ( 13.491eV) occ=1.000 0.4873595E+00 ( 13.262eV) occ=1.000 0.4812558E+00 ( 13.096eV) occ=1.000 0.4662108E+00 ( 12.686eV) occ=1.000 0.4626663E+00 ( 12.590eV) occ=1.000 0.4606503E+00 ( 12.535eV) occ=1.000 0.4520008E+00 ( 12.300eV) occ=1.000 0.4478399E+00 ( 12.186eV) occ=1.000 0.3975755E+00 ( 10.819eV) occ=1.000 0.3305706E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 13 weight= 0.016000 k =< 0.000 0.000 0.400> . =< 0.000 0.000 0.383> orbital energies: 0.8294991E+00 ( 22.572eV) occ=0.000 0.8294977E+00 ( 22.572eV) occ=0.000 0.5856427E+00 ( 15.936eV) occ=0.001 0.5856418E+00 ( 15.936eV) occ=0.001 0.5682198E+00 ( 15.462eV) occ=1.000 0.5593950E+00 ( 15.222eV) occ=1.000 0.5520447E+00 ( 15.022eV) occ=1.000 0.5520430E+00 ( 15.022eV) occ=1.000 0.5505123E+00 ( 14.980eV) occ=1.000 0.5505107E+00 ( 14.980eV) occ=1.000 0.5306435E+00 ( 14.440eV) occ=1.000 0.5283486E+00 ( 14.377eV) occ=1.000 0.5283458E+00 ( 14.377eV) occ=1.000 0.5281593E+00 ( 14.372eV) occ=1.000 0.4982755E+00 ( 13.559eV) occ=1.000 0.4982753E+00 ( 13.559eV) occ=1.000 0.4804201E+00 ( 13.073eV) occ=1.000 0.4631976E+00 ( 12.604eV) occ=1.000 0.4631973E+00 ( 12.604eV) occ=1.000 0.4587197E+00 ( 12.482eV) occ=1.000 0.4434443E+00 ( 12.067eV) occ=1.000 0.4434443E+00 ( 12.067eV) occ=1.000 0.3835367E+00 ( 10.437eV) occ=1.000 0.3129770E+00 ( 8.517eV) occ=1.000 Brillouin zone point: 14 weight= 0.016000 k =< -0.200 0.000 0.400> . =< -0.192 0.000 0.383> orbital energies: 0.8613816E+00 ( 23.440eV) occ=0.000 0.7314515E+00 ( 19.904eV) occ=0.000 0.5900939E+00 ( 16.057eV) occ=0.000 0.5754989E+00 ( 15.660eV) occ=0.938 0.5750980E+00 ( 15.649eV) occ=0.957 0.5658180E+00 ( 15.397eV) occ=1.000 0.5547228E+00 ( 15.095eV) occ=1.000 0.5520187E+00 ( 15.021eV) occ=1.000 0.5504191E+00 ( 14.978eV) occ=1.000 0.5475980E+00 ( 14.901eV) occ=1.000 0.5379056E+00 ( 14.637eV) occ=1.000 0.5289493E+00 ( 14.394eV) occ=1.000 0.5140028E+00 ( 13.987eV) occ=1.000 0.5078180E+00 ( 13.819eV) occ=1.000 0.4957683E+00 ( 13.491eV) occ=1.000 0.4873604E+00 ( 13.262eV) occ=1.000 0.4812557E+00 ( 13.096eV) occ=1.000 0.4662105E+00 ( 12.686eV) occ=1.000 0.4626661E+00 ( 12.590eV) occ=1.000 0.4606496E+00 ( 12.535eV) occ=1.000 0.4520003E+00 ( 12.300eV) occ=1.000 0.4478402E+00 ( 12.186eV) occ=1.000 0.3975761E+00 ( 10.819eV) occ=1.000 0.3305699E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 15 weight= 0.016000 k =< 0.400 0.000 -0.400> . =< 0.383 0.000 -0.383> orbital energies: 0.7078896E+00 ( 19.263eV) occ=0.000 0.6380455E+00 ( 17.362eV) occ=0.000 0.6380440E+00 ( 17.362eV) occ=0.000 0.5917192E+00 ( 16.102eV) occ=0.000 0.5602341E+00 ( 15.245eV) occ=1.000 0.5533098E+00 ( 15.056eV) occ=1.000 0.5533084E+00 ( 15.056eV) occ=1.000 0.5403109E+00 ( 14.703eV) occ=1.000 0.5403105E+00 ( 14.703eV) occ=1.000 0.5380075E+00 ( 14.640eV) occ=1.000 0.5355921E+00 ( 14.574eV) occ=1.000 0.5313614E+00 ( 14.459eV) occ=1.000 0.5044595E+00 ( 13.727eV) occ=1.000 0.4871224E+00 ( 13.255eV) occ=1.000 0.4871202E+00 ( 13.255eV) occ=1.000 0.4868954E+00 ( 13.249eV) occ=1.000 0.4800494E+00 ( 13.063eV) occ=1.000 0.4735039E+00 ( 12.885eV) occ=1.000 0.4735025E+00 ( 12.885eV) occ=1.000 0.4713385E+00 ( 12.826eV) occ=1.000 0.4529005E+00 ( 12.324eV) occ=1.000 0.4301258E+00 ( 11.704eV) occ=1.000 0.4301245E+00 ( 11.704eV) occ=1.000 0.3772682E+00 ( 10.266eV) occ=1.000 Brillouin zone point: 16 weight= 0.016000 k =< 0.400 -0.200 0.400> . =< 0.383 -0.192 0.383> orbital energies: 0.6955420E+00 ( 18.927eV) occ=0.000 0.6349362E+00 ( 17.278eV) occ=0.000 0.6349351E+00 ( 17.278eV) occ=0.000 0.5851948E+00 ( 15.924eV) occ=0.001 0.5712088E+00 ( 15.544eV) occ=0.999 0.5700395E+00 ( 15.512eV) occ=1.000 0.5700383E+00 ( 15.512eV) occ=1.000 0.5553078E+00 ( 15.111eV) occ=1.000 0.5249732E+00 ( 14.285eV) occ=1.000 0.5239442E+00 ( 14.257eV) occ=1.000 0.5239409E+00 ( 14.257eV) occ=1.000 0.5154164E+00 ( 14.025eV) occ=1.000 0.5065788E+00 ( 13.785eV) occ=1.000 0.5027175E+00 ( 13.680eV) occ=1.000 0.4977623E+00 ( 13.545eV) occ=1.000 0.4977587E+00 ( 13.545eV) occ=1.000 0.4916434E+00 ( 13.378eV) occ=1.000 0.4839551E+00 ( 13.169eV) occ=1.000 0.4839544E+00 ( 13.169eV) occ=1.000 0.4792944E+00 ( 13.042eV) occ=1.000 0.4375709E+00 ( 11.907eV) occ=1.000 0.4238188E+00 ( 11.533eV) occ=1.000 0.4238179E+00 ( 11.533eV) occ=1.000 0.3839493E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 17 weight= 0.016000 k =< 0.200 -0.200 0.400> . =< 0.192 -0.192 0.383> orbital energies: 0.7389049E+00 ( 20.107eV) occ=0.000 0.7389041E+00 ( 20.107eV) occ=0.000 0.5954085E+00 ( 16.202eV) occ=0.000 0.5767419E+00 ( 15.694eV) occ=0.813 0.5765121E+00 ( 15.688eV) occ=0.845 0.5765114E+00 ( 15.688eV) occ=0.845 0.5639233E+00 ( 15.345eV) occ=1.000 0.5533247E+00 ( 15.057eV) occ=1.000 0.5392614E+00 ( 14.674eV) occ=1.000 0.5392600E+00 ( 14.674eV) occ=1.000 0.5326275E+00 ( 14.494eV) occ=1.000 0.5194078E+00 ( 14.134eV) occ=1.000 0.5119577E+00 ( 13.931eV) occ=1.000 0.5034656E+00 ( 13.700eV) occ=1.000 0.4956909E+00 ( 13.489eV) occ=1.000 0.4956898E+00 ( 13.489eV) occ=1.000 0.4843501E+00 ( 13.180eV) occ=1.000 0.4681859E+00 ( 12.740eV) occ=1.000 0.4638310E+00 ( 12.622eV) occ=1.000 0.4638308E+00 ( 12.622eV) occ=1.000 0.4489411E+00 ( 12.216eV) occ=1.000 0.4489407E+00 ( 12.216eV) occ=1.000 0.4067556E+00 ( 11.068eV) occ=1.000 0.3457972E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 18 weight= 0.016000 k =< 0.000 -0.200 0.400> . =< 0.000 -0.192 0.383> orbital energies: 0.8613837E+00 ( 23.440eV) occ=0.000 0.7314486E+00 ( 19.904eV) occ=0.000 0.5900935E+00 ( 16.057eV) occ=0.000 0.5754987E+00 ( 15.660eV) occ=0.938 0.5750981E+00 ( 15.649eV) occ=0.957 0.5658179E+00 ( 15.397eV) occ=1.000 0.5547233E+00 ( 15.095eV) occ=1.000 0.5520183E+00 ( 15.021eV) occ=1.000 0.5504192E+00 ( 14.978eV) occ=1.000 0.5475976E+00 ( 14.901eV) occ=1.000 0.5379055E+00 ( 14.637eV) occ=1.000 0.5289479E+00 ( 14.394eV) occ=1.000 0.5140042E+00 ( 13.987eV) occ=1.000 0.5078177E+00 ( 13.819eV) occ=1.000 0.4957679E+00 ( 13.491eV) occ=1.000 0.4873600E+00 ( 13.262eV) occ=1.000 0.4812558E+00 ( 13.096eV) occ=1.000 0.4662105E+00 ( 12.686eV) occ=1.000 0.4626663E+00 ( 12.590eV) occ=1.000 0.4606506E+00 ( 12.535eV) occ=1.000 0.4520006E+00 ( 12.300eV) occ=1.000 0.4478398E+00 ( 12.186eV) occ=1.000 0.3975754E+00 ( 10.819eV) occ=1.000 0.3305705E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 19 weight= 0.016000 k =< 0.200 0.200 -0.400> . =< 0.192 0.192 -0.383> orbital energies: 0.7389075E+00 ( 20.107eV) occ=0.000 0.7389045E+00 ( 20.107eV) occ=0.000 0.5954073E+00 ( 16.202eV) occ=0.000 0.5767423E+00 ( 15.694eV) occ=0.813 0.5765134E+00 ( 15.688eV) occ=0.845 0.5765125E+00 ( 15.688eV) occ=0.845 0.5639244E+00 ( 15.345eV) occ=1.000 0.5533250E+00 ( 15.057eV) occ=1.000 0.5392625E+00 ( 14.674eV) occ=1.000 0.5392610E+00 ( 14.674eV) occ=1.000 0.5326302E+00 ( 14.494eV) occ=1.000 0.5194099E+00 ( 14.134eV) occ=1.000 0.5119552E+00 ( 13.931eV) occ=1.000 0.5034645E+00 ( 13.700eV) occ=1.000 0.4956925E+00 ( 13.489eV) occ=1.000 0.4956914E+00 ( 13.489eV) occ=1.000 0.4843493E+00 ( 13.180eV) occ=1.000 0.4681857E+00 ( 12.740eV) occ=1.000 0.4638310E+00 ( 12.622eV) occ=1.000 0.4638306E+00 ( 12.622eV) occ=1.000 0.4489398E+00 ( 12.216eV) occ=1.000 0.4489390E+00 ( 12.216eV) occ=1.000 0.4067549E+00 ( 11.068eV) occ=1.000 0.3457954E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 20 weight= 0.016000 k =< 0.400 0.200 -0.400> . =< 0.383 0.192 -0.383> orbital energies: 0.6955408E+00 ( 18.927eV) occ=0.000 0.6349376E+00 ( 17.278eV) occ=0.000 0.6349353E+00 ( 17.278eV) occ=0.000 0.5851948E+00 ( 15.924eV) occ=0.001 0.5712099E+00 ( 15.544eV) occ=0.999 0.5700401E+00 ( 15.512eV) occ=1.000 0.5700378E+00 ( 15.512eV) occ=1.000 0.5553085E+00 ( 15.111eV) occ=1.000 0.5249749E+00 ( 14.285eV) occ=1.000 0.5239453E+00 ( 14.257eV) occ=1.000 0.5239426E+00 ( 14.257eV) occ=1.000 0.5154159E+00 ( 14.025eV) occ=1.000 0.5065788E+00 ( 13.785eV) occ=1.000 0.5027191E+00 ( 13.680eV) occ=1.000 0.4977624E+00 ( 13.545eV) occ=1.000 0.4977582E+00 ( 13.545eV) occ=1.000 0.4916417E+00 ( 13.378eV) occ=1.000 0.4839554E+00 ( 13.169eV) occ=1.000 0.4839544E+00 ( 13.169eV) occ=1.000 0.4792932E+00 ( 13.042eV) occ=1.000 0.4375699E+00 ( 11.907eV) occ=1.000 0.4238195E+00 ( 11.533eV) occ=1.000 0.4238177E+00 ( 11.533eV) occ=1.000 0.3839469E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 21 weight= 0.016000 k =< 0.400 -0.400 0.400> . =< 0.383 -0.383 0.383> orbital energies: 0.6261009E+00 ( 17.037eV) occ=0.000 0.6260949E+00 ( 17.037eV) occ=0.000 0.6260905E+00 ( 17.037eV) occ=0.000 0.5788797E+00 ( 15.752eV) occ=0.341 0.5788702E+00 ( 15.752eV) occ=0.341 0.5788587E+00 ( 15.752eV) occ=0.341 0.5728096E+00 ( 15.587eV) occ=0.996 0.5728071E+00 ( 15.587eV) occ=0.996 0.5281395E+00 ( 14.372eV) occ=1.000 0.5258573E+00 ( 14.309eV) occ=1.000 0.5258488E+00 ( 14.309eV) occ=1.000 0.5258415E+00 ( 14.309eV) occ=1.000 0.5108757E+00 ( 13.902eV) occ=1.000 0.5108635E+00 ( 13.901eV) occ=1.000 0.5108559E+00 ( 13.901eV) occ=1.000 0.5071227E+00 ( 13.800eV) occ=1.000 0.5071181E+00 ( 13.799eV) occ=1.000 0.4973384E+00 ( 13.533eV) occ=1.000 0.4973380E+00 ( 13.533eV) occ=1.000 0.4973346E+00 ( 13.533eV) occ=1.000 0.4157443E+00 ( 11.313eV) occ=1.000 0.4157405E+00 ( 11.313eV) occ=1.000 0.4157369E+00 ( 11.313eV) occ=1.000 0.3981481E+00 ( 10.834eV) occ=1.000 Brillouin zone point: 22 weight= 0.016000 k =< 0.200 -0.400 0.400> . =< 0.192 -0.383 0.383> orbital energies: 0.6955418E+00 ( 18.927eV) occ=0.000 0.6349482E+00 ( 17.278eV) occ=0.000 0.6349227E+00 ( 17.277eV) occ=0.000 0.5851951E+00 ( 15.924eV) occ=0.001 0.5712087E+00 ( 15.544eV) occ=0.999 0.5700452E+00 ( 15.512eV) occ=1.000 0.5700327E+00 ( 15.512eV) occ=1.000 0.5553076E+00 ( 15.111eV) occ=1.000 0.5249729E+00 ( 14.285eV) occ=1.000 0.5239448E+00 ( 14.257eV) occ=1.000 0.5239400E+00 ( 14.257eV) occ=1.000 0.5154163E+00 ( 14.025eV) occ=1.000 0.5065789E+00 ( 13.785eV) occ=1.000 0.5027177E+00 ( 13.680eV) occ=1.000 0.4977657E+00 ( 13.545eV) occ=1.000 0.4977561E+00 ( 13.545eV) occ=1.000 0.4916432E+00 ( 13.378eV) occ=1.000 0.4839572E+00 ( 13.169eV) occ=1.000 0.4839519E+00 ( 13.169eV) occ=1.000 0.4792940E+00 ( 13.042eV) occ=1.000 0.4375710E+00 ( 11.907eV) occ=1.000 0.4238189E+00 ( 11.533eV) occ=1.000 0.4238179E+00 ( 11.533eV) occ=1.000 0.3839492E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 23 weight= 0.016000 k =< 0.000 0.400 -0.400> . =< 0.000 0.383 -0.383> orbital energies: 0.7078937E+00 ( 19.263eV) occ=0.000 0.6380575E+00 ( 17.363eV) occ=0.000 0.6380286E+00 ( 17.362eV) occ=0.000 0.5917198E+00 ( 16.102eV) occ=0.000 0.5602335E+00 ( 15.245eV) occ=1.000 0.5533243E+00 ( 15.057eV) occ=1.000 0.5532937E+00 ( 15.056eV) occ=1.000 0.5403215E+00 ( 14.703eV) occ=1.000 0.5403016E+00 ( 14.702eV) occ=1.000 0.5380069E+00 ( 14.640eV) occ=1.000 0.5355910E+00 ( 14.574eV) occ=1.000 0.5313607E+00 ( 14.459eV) occ=1.000 0.5044609E+00 ( 13.727eV) occ=1.000 0.4871339E+00 ( 13.256eV) occ=1.000 0.4871076E+00 ( 13.255eV) occ=1.000 0.4868950E+00 ( 13.249eV) occ=1.000 0.4800491E+00 ( 13.063eV) occ=1.000 0.4735152E+00 ( 12.885eV) occ=1.000 0.4734916E+00 ( 12.884eV) occ=1.000 0.4713389E+00 ( 12.826eV) occ=1.000 0.4529019E+00 ( 12.324eV) occ=1.000 0.4301305E+00 ( 11.705eV) occ=1.000 0.4301171E+00 ( 11.704eV) occ=1.000 0.3772691E+00 ( 10.266eV) occ=1.000 Brillouin zone point: 24 weight= 0.016000 k =< 0.200 0.400 -0.400> . =< 0.192 0.383 -0.383> orbital energies: 0.6955432E+00 ( 18.927eV) occ=0.000 0.6349476E+00 ( 17.278eV) occ=0.000 0.6349221E+00 ( 17.277eV) occ=0.000 0.5851955E+00 ( 15.924eV) occ=0.001 0.5712098E+00 ( 15.544eV) occ=0.999 0.5700457E+00 ( 15.512eV) occ=1.000 0.5700330E+00 ( 15.512eV) occ=1.000 0.5553081E+00 ( 15.111eV) occ=1.000 0.5249739E+00 ( 14.285eV) occ=1.000 0.5239474E+00 ( 14.257eV) occ=1.000 0.5239426E+00 ( 14.257eV) occ=1.000 0.5154142E+00 ( 14.025eV) occ=1.000 0.5065807E+00 ( 13.785eV) occ=1.000 0.5027203E+00 ( 13.680eV) occ=1.000 0.4977645E+00 ( 13.545eV) occ=1.000 0.4977549E+00 ( 13.545eV) occ=1.000 0.4916413E+00 ( 13.378eV) occ=1.000 0.4839570E+00 ( 13.169eV) occ=1.000 0.4839517E+00 ( 13.169eV) occ=1.000 0.4792934E+00 ( 13.042eV) occ=1.000 0.4375705E+00 ( 11.907eV) occ=1.000 0.4238186E+00 ( 11.533eV) occ=1.000 0.4238171E+00 ( 11.533eV) occ=1.000 0.3839473E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 25 weight= 0.016000 k =< 0.400 0.400 -0.400> . =< 0.383 0.383 -0.383> orbital energies: 0.6261002E+00 ( 17.037eV) occ=0.000 0.6260978E+00 ( 17.037eV) occ=0.000 0.6260896E+00 ( 17.037eV) occ=0.000 0.5788808E+00 ( 15.752eV) occ=0.340 0.5788715E+00 ( 15.752eV) occ=0.341 0.5788598E+00 ( 15.752eV) occ=0.341 0.5728088E+00 ( 15.587eV) occ=0.996 0.5728080E+00 ( 15.587eV) occ=0.996 0.5281351E+00 ( 14.371eV) occ=1.000 0.5258571E+00 ( 14.309eV) occ=1.000 0.5258521E+00 ( 14.309eV) occ=1.000 0.5258413E+00 ( 14.309eV) occ=1.000 0.5108792E+00 ( 13.902eV) occ=1.000 0.5108652E+00 ( 13.901eV) occ=1.000 0.5108588E+00 ( 13.901eV) occ=1.000 0.5071258E+00 ( 13.800eV) occ=1.000 0.5071153E+00 ( 13.799eV) occ=1.000 0.4973362E+00 ( 13.533eV) occ=1.000 0.4973359E+00 ( 13.533eV) occ=1.000 0.4973317E+00 ( 13.533eV) occ=1.000 0.4157441E+00 ( 11.313eV) occ=1.000 0.4157415E+00 ( 11.313eV) occ=1.000 0.4157367E+00 ( 11.313eV) occ=1.000 0.3981459E+00 ( 10.834eV) occ=1.000 Brillouin zone point: 26 weight= 0.016000 k =< 0.400 0.400 0.200> . =< 0.383 0.383 0.192> orbital energies: 0.6955421E+00 ( 18.927eV) occ=0.000 0.6349427E+00 ( 17.278eV) occ=0.000 0.6349417E+00 ( 17.278eV) occ=0.000 0.5851953E+00 ( 15.924eV) occ=0.001 0.5712095E+00 ( 15.544eV) occ=0.999 0.5700390E+00 ( 15.512eV) occ=1.000 0.5700383E+00 ( 15.512eV) occ=1.000 0.5553092E+00 ( 15.111eV) occ=1.000 0.5249787E+00 ( 14.286eV) occ=1.000 0.5239445E+00 ( 14.257eV) occ=1.000 0.5239441E+00 ( 14.257eV) occ=1.000 0.5154220E+00 ( 14.025eV) occ=1.000 0.5065735E+00 ( 13.785eV) occ=1.000 0.5027148E+00 ( 13.680eV) occ=1.000 0.4977591E+00 ( 13.545eV) occ=1.000 0.4977588E+00 ( 13.545eV) occ=1.000 0.4916412E+00 ( 13.378eV) occ=1.000 0.4839563E+00 ( 13.169eV) occ=1.000 0.4839555E+00 ( 13.169eV) occ=1.000 0.4792929E+00 ( 13.042eV) occ=1.000 0.4375695E+00 ( 11.907eV) occ=1.000 0.4238207E+00 ( 11.533eV) occ=1.000 0.4238205E+00 ( 11.533eV) occ=1.000 0.3839482E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 27 weight= 0.016000 k =< 0.200 0.400 0.200> . =< 0.192 0.383 0.192> orbital energies: 0.7389106E+00 ( 20.107eV) occ=0.000 0.7388978E+00 ( 20.107eV) occ=0.000 0.5954107E+00 ( 16.202eV) occ=0.000 0.5767430E+00 ( 15.694eV) occ=0.813 0.5765116E+00 ( 15.688eV) occ=0.845 0.5765108E+00 ( 15.688eV) occ=0.845 0.5639232E+00 ( 15.345eV) occ=1.000 0.5533262E+00 ( 15.057eV) occ=1.000 0.5392637E+00 ( 14.674eV) occ=1.000 0.5392617E+00 ( 14.674eV) occ=1.000 0.5326251E+00 ( 14.494eV) occ=1.000 0.5194025E+00 ( 14.134eV) occ=1.000 0.5119617E+00 ( 13.931eV) occ=1.000 0.5034704E+00 ( 13.700eV) occ=1.000 0.4956908E+00 ( 13.489eV) occ=1.000 0.4956872E+00 ( 13.488eV) occ=1.000 0.4843505E+00 ( 13.180eV) occ=1.000 0.4681864E+00 ( 12.740eV) occ=1.000 0.4638319E+00 ( 12.622eV) occ=1.000 0.4638313E+00 ( 12.622eV) occ=1.000 0.4489402E+00 ( 12.216eV) occ=1.000 0.4489390E+00 ( 12.216eV) occ=1.000 0.4067600E+00 ( 11.069eV) occ=1.000 0.3457975E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 28 weight= 0.016000 k =< 0.000 0.400 0.200> . =< 0.000 0.383 0.192> orbital energies: 0.8613881E+00 ( 23.440eV) occ=0.000 0.7314431E+00 ( 19.904eV) occ=0.000 0.5900948E+00 ( 16.057eV) occ=0.000 0.5754971E+00 ( 15.660eV) occ=0.938 0.5750965E+00 ( 15.649eV) occ=0.957 0.5658170E+00 ( 15.397eV) occ=1.000 0.5547217E+00 ( 15.095eV) occ=1.000 0.5520163E+00 ( 15.021eV) occ=1.000 0.5504187E+00 ( 14.978eV) occ=1.000 0.5475984E+00 ( 14.901eV) occ=1.000 0.5379043E+00 ( 14.637eV) occ=1.000 0.5289453E+00 ( 14.393eV) occ=1.000 0.5140066E+00 ( 13.987eV) occ=1.000 0.5078228E+00 ( 13.819eV) occ=1.000 0.4957684E+00 ( 13.491eV) occ=1.000 0.4873572E+00 ( 13.262eV) occ=1.000 0.4812582E+00 ( 13.096eV) occ=1.000 0.4662103E+00 ( 12.686eV) occ=1.000 0.4626675E+00 ( 12.590eV) occ=1.000 0.4606487E+00 ( 12.535eV) occ=1.000 0.4520015E+00 ( 12.300eV) occ=1.000 0.4478414E+00 ( 12.186eV) occ=1.000 0.3975800E+00 ( 10.819eV) occ=1.000 0.3305727E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 29 weight= 0.016000 k =< -0.200 0.400 0.200> . =< -0.192 0.383 0.192> orbital energies: 0.7389055E+00 ( 20.107eV) occ=0.000 0.7389008E+00 ( 20.107eV) occ=0.000 0.5954101E+00 ( 16.202eV) occ=0.000 0.5767426E+00 ( 15.694eV) occ=0.813 0.5765117E+00 ( 15.688eV) occ=0.845 0.5765109E+00 ( 15.688eV) occ=0.845 0.5639228E+00 ( 15.345eV) occ=1.000 0.5533248E+00 ( 15.057eV) occ=1.000 0.5392635E+00 ( 14.674eV) occ=1.000 0.5392615E+00 ( 14.674eV) occ=1.000 0.5326247E+00 ( 14.494eV) occ=1.000 0.5194051E+00 ( 14.134eV) occ=1.000 0.5119603E+00 ( 13.931eV) occ=1.000 0.5034700E+00 ( 13.700eV) occ=1.000 0.4956893E+00 ( 13.488eV) occ=1.000 0.4956877E+00 ( 13.488eV) occ=1.000 0.4843511E+00 ( 13.180eV) occ=1.000 0.4681861E+00 ( 12.740eV) occ=1.000 0.4638331E+00 ( 12.622eV) occ=1.000 0.4638311E+00 ( 12.622eV) occ=1.000 0.4489402E+00 ( 12.216eV) occ=1.000 0.4489396E+00 ( 12.216eV) occ=1.000 0.4067583E+00 ( 11.069eV) occ=1.000 0.3457991E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 30 weight= 0.016000 k =< -0.400 0.400 0.200> . =< -0.383 0.383 0.192> orbital energies: 0.6955498E+00 ( 18.927eV) occ=0.000 0.6349381E+00 ( 17.278eV) occ=0.000 0.6349374E+00 ( 17.278eV) occ=0.000 0.5851970E+00 ( 15.924eV) occ=0.001 0.5712089E+00 ( 15.544eV) occ=0.999 0.5700396E+00 ( 15.512eV) occ=1.000 0.5700390E+00 ( 15.512eV) occ=1.000 0.5553077E+00 ( 15.111eV) occ=1.000 0.5249756E+00 ( 14.285eV) occ=1.000 0.5239471E+00 ( 14.257eV) occ=1.000 0.5239465E+00 ( 14.257eV) occ=1.000 0.5154181E+00 ( 14.025eV) occ=1.000 0.5065777E+00 ( 13.785eV) occ=1.000 0.5027165E+00 ( 13.680eV) occ=1.000 0.4977573E+00 ( 13.545eV) occ=1.000 0.4977566E+00 ( 13.545eV) occ=1.000 0.4916417E+00 ( 13.378eV) occ=1.000 0.4839551E+00 ( 13.169eV) occ=1.000 0.4839545E+00 ( 13.169eV) occ=1.000 0.4792951E+00 ( 13.042eV) occ=1.000 0.4375712E+00 ( 11.907eV) occ=1.000 0.4238187E+00 ( 11.533eV) occ=1.000 0.4238185E+00 ( 11.533eV) occ=1.000 0.3839508E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 31 weight= 0.016000 k =< 0.400 0.200 0.200> . =< 0.383 0.192 0.192> orbital energies: 0.7389118E+00 ( 20.107eV) occ=0.000 0.7388963E+00 ( 20.107eV) occ=0.000 0.5954099E+00 ( 16.202eV) occ=0.000 0.5767429E+00 ( 15.694eV) occ=0.813 0.5765257E+00 ( 15.688eV) occ=0.845 0.5764979E+00 ( 15.687eV) occ=0.846 0.5639235E+00 ( 15.345eV) occ=1.000 0.5533253E+00 ( 15.057eV) occ=1.000 0.5392805E+00 ( 14.675eV) occ=1.000 0.5392447E+00 ( 14.674eV) occ=1.000 0.5326252E+00 ( 14.494eV) occ=1.000 0.5194034E+00 ( 14.134eV) occ=1.000 0.5119608E+00 ( 13.931eV) occ=1.000 0.5034701E+00 ( 13.700eV) occ=1.000 0.4957023E+00 ( 13.489eV) occ=1.000 0.4956752E+00 ( 13.488eV) occ=1.000 0.4843510E+00 ( 13.180eV) occ=1.000 0.4681866E+00 ( 12.740eV) occ=1.000 0.4638410E+00 ( 12.622eV) occ=1.000 0.4638231E+00 ( 12.621eV) occ=1.000 0.4489472E+00 ( 12.217eV) occ=1.000 0.4489315E+00 ( 12.216eV) occ=1.000 0.4067596E+00 ( 11.069eV) occ=1.000 0.3457980E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 32 weight= 0.016000 k =< 0.200 0.200 0.200> . =< 0.192 0.192 0.192> orbital energies: 0.6847219E+00 ( 18.632eV) occ=0.000 0.6847202E+00 ( 18.632eV) occ=0.000 0.6847069E+00 ( 18.632eV) occ=0.000 0.5813655E+00 ( 15.820eV) occ=0.041 0.5813554E+00 ( 15.820eV) occ=0.041 0.5813447E+00 ( 15.819eV) occ=0.041 0.5507946E+00 ( 14.988eV) occ=1.000 0.5507832E+00 ( 14.988eV) occ=1.000 0.5507734E+00 ( 14.987eV) occ=1.000 0.5491931E+00 ( 14.944eV) occ=1.000 0.5491894E+00 ( 14.944eV) occ=1.000 0.5178191E+00 ( 14.091eV) occ=1.000 0.5178116E+00 ( 14.090eV) occ=1.000 0.5177979E+00 ( 14.090eV) occ=1.000 0.5144900E+00 ( 14.000eV) occ=1.000 0.5144809E+00 ( 14.000eV) occ=1.000 0.4940739E+00 ( 13.445eV) occ=1.000 0.4529875E+00 ( 12.327eV) occ=1.000 0.4529842E+00 ( 12.326eV) occ=1.000 0.4529814E+00 ( 12.326eV) occ=1.000 0.4320227E+00 ( 11.756eV) occ=1.000 0.4320205E+00 ( 11.756eV) occ=1.000 0.4320167E+00 ( 11.756eV) occ=1.000 0.2942984E+00 ( 8.008eV) occ=1.000 Brillouin zone point: 33 weight= 0.016000 k =< 0.000 0.200 0.200> . =< 0.000 0.192 0.192> orbital energies: 0.7699538E+00 ( 20.952eV) occ=0.000 0.6567090E+00 ( 17.870eV) occ=0.000 0.6566919E+00 ( 17.870eV) occ=0.000 0.5788564E+00 ( 15.752eV) occ=0.344 0.5752518E+00 ( 15.654eV) occ=0.951 0.5752437E+00 ( 15.653eV) occ=0.951 0.5683820E+00 ( 15.467eV) occ=1.000 0.5683702E+00 ( 15.466eV) occ=1.000 0.5624596E+00 ( 15.305eV) occ=1.000 0.5532355E+00 ( 15.054eV) occ=1.000 0.5418561E+00 ( 14.745eV) occ=1.000 0.5302983E+00 ( 14.430eV) occ=1.000 0.5299970E+00 ( 14.422eV) occ=1.000 0.5299683E+00 ( 14.421eV) occ=1.000 0.5146037E+00 ( 14.003eV) occ=1.000 0.5140312E+00 ( 13.988eV) occ=1.000 0.4957050E+00 ( 13.489eV) occ=1.000 0.4480899E+00 ( 12.193eV) occ=1.000 0.4480850E+00 ( 12.193eV) occ=1.000 0.4477337E+00 ( 12.184eV) occ=1.000 0.4321164E+00 ( 11.759eV) occ=1.000 0.4234151E+00 ( 11.522eV) occ=1.000 0.4234133E+00 ( 11.522eV) occ=1.000 0.2753330E+00 ( 7.492eV) occ=1.000 Brillouin zone point: 34 weight= 0.016000 k =< -0.200 0.200 0.200> . =< -0.192 0.192 0.192> orbital energies: 0.6847198E+00 ( 18.632eV) occ=0.000 0.6847187E+00 ( 18.632eV) occ=0.000 0.6847086E+00 ( 18.632eV) occ=0.000 0.5813649E+00 ( 15.820eV) occ=0.041 0.5813546E+00 ( 15.820eV) occ=0.041 0.5813444E+00 ( 15.819eV) occ=0.041 0.5507939E+00 ( 14.988eV) occ=1.000 0.5507832E+00 ( 14.988eV) occ=1.000 0.5507730E+00 ( 14.987eV) occ=1.000 0.5491923E+00 ( 14.944eV) occ=1.000 0.5491886E+00 ( 14.944eV) occ=1.000 0.5178188E+00 ( 14.091eV) occ=1.000 0.5178112E+00 ( 14.090eV) occ=1.000 0.5177973E+00 ( 14.090eV) occ=1.000 0.5144864E+00 ( 14.000eV) occ=1.000 0.5144847E+00 ( 14.000eV) occ=1.000 0.4940750E+00 ( 13.445eV) occ=1.000 0.4529880E+00 ( 12.327eV) occ=1.000 0.4529843E+00 ( 12.326eV) occ=1.000 0.4529816E+00 ( 12.326eV) occ=1.000 0.4320229E+00 ( 11.756eV) occ=1.000 0.4320205E+00 ( 11.756eV) occ=1.000 0.4320173E+00 ( 11.756eV) occ=1.000 0.2942992E+00 ( 8.008eV) occ=1.000 Brillouin zone point: 35 weight= 0.016000 k =< 0.400 -0.200 -0.200> . =< 0.383 -0.192 -0.192> orbital energies: 0.7389061E+00 ( 20.107eV) occ=0.000 0.7389002E+00 ( 20.107eV) occ=0.000 0.5954097E+00 ( 16.202eV) occ=0.000 0.5767425E+00 ( 15.694eV) occ=0.813 0.5765255E+00 ( 15.688eV) occ=0.845 0.5764978E+00 ( 15.687eV) occ=0.846 0.5639231E+00 ( 15.345eV) occ=1.000 0.5533244E+00 ( 15.057eV) occ=1.000 0.5392800E+00 ( 14.675eV) occ=1.000 0.5392443E+00 ( 14.674eV) occ=1.000 0.5326246E+00 ( 14.494eV) occ=1.000 0.5194046E+00 ( 14.134eV) occ=1.000 0.5119604E+00 ( 13.931eV) occ=1.000 0.5034702E+00 ( 13.700eV) occ=1.000 0.4957017E+00 ( 13.489eV) occ=1.000 0.4956746E+00 ( 13.488eV) occ=1.000 0.4843516E+00 ( 13.180eV) occ=1.000 0.4681864E+00 ( 12.740eV) occ=1.000 0.4638416E+00 ( 12.622eV) occ=1.000 0.4638233E+00 ( 12.621eV) occ=1.000 0.4489475E+00 ( 12.217eV) occ=1.000 0.4489320E+00 ( 12.216eV) occ=1.000 0.4067588E+00 ( 11.069eV) occ=1.000 0.3457993E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 36 weight= 0.016000 k =< 0.400 0.000 0.200> . =< 0.383 0.000 0.192> orbital energies: 0.8613881E+00 ( 23.440eV) occ=0.000 0.7314415E+00 ( 19.904eV) occ=0.000 0.5900942E+00 ( 16.057eV) occ=0.000 0.5754981E+00 ( 15.660eV) occ=0.938 0.5750964E+00 ( 15.649eV) occ=0.957 0.5658167E+00 ( 15.397eV) occ=1.000 0.5547220E+00 ( 15.095eV) occ=1.000 0.5520165E+00 ( 15.021eV) occ=1.000 0.5504188E+00 ( 14.978eV) occ=1.000 0.5475970E+00 ( 14.901eV) occ=1.000 0.5379035E+00 ( 14.637eV) occ=1.000 0.5289449E+00 ( 14.393eV) occ=1.000 0.5140070E+00 ( 13.987eV) occ=1.000 0.5078220E+00 ( 13.819eV) occ=1.000 0.4957678E+00 ( 13.491eV) occ=1.000 0.4873561E+00 ( 13.262eV) occ=1.000 0.4812590E+00 ( 13.096eV) occ=1.000 0.4662104E+00 ( 12.686eV) occ=1.000 0.4626682E+00 ( 12.590eV) occ=1.000 0.4606490E+00 ( 12.535eV) occ=1.000 0.4520023E+00 ( 12.300eV) occ=1.000 0.4478415E+00 ( 12.186eV) occ=1.000 0.3975800E+00 ( 10.819eV) occ=1.000 0.3305736E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 37 weight= 0.016000 k =< 0.200 0.000 0.200> . =< 0.192 0.000 0.192> orbital energies: 0.7699533E+00 ( 20.952eV) occ=0.000 0.6567046E+00 ( 17.870eV) occ=0.000 0.6566950E+00 ( 17.870eV) occ=0.000 0.5788569E+00 ( 15.752eV) occ=0.344 0.5752483E+00 ( 15.653eV) occ=0.951 0.5752477E+00 ( 15.653eV) occ=0.951 0.5683767E+00 ( 15.466eV) occ=1.000 0.5683759E+00 ( 15.466eV) occ=1.000 0.5624586E+00 ( 15.305eV) occ=1.000 0.5532352E+00 ( 15.054eV) occ=1.000 0.5418556E+00 ( 14.745eV) occ=1.000 0.5302977E+00 ( 14.430eV) occ=1.000 0.5299842E+00 ( 14.422eV) occ=1.000 0.5299799E+00 ( 14.422eV) occ=1.000 0.5146034E+00 ( 14.003eV) occ=1.000 0.5140312E+00 ( 13.988eV) occ=1.000 0.4957061E+00 ( 13.489eV) occ=1.000 0.4480880E+00 ( 12.193eV) occ=1.000 0.4480876E+00 ( 12.193eV) occ=1.000 0.4477337E+00 ( 12.184eV) occ=1.000 0.4321168E+00 ( 11.759eV) occ=1.000 0.4234148E+00 ( 11.522eV) occ=1.000 0.4234136E+00 ( 11.522eV) occ=1.000 0.2753335E+00 ( 7.492eV) occ=1.000 Brillouin zone point: 38 weight= 0.016000 k =< 0.000 0.000 0.200> . =< 0.000 0.000 0.192> orbital energies: 0.7286219E+00 ( 19.827eV) occ=0.000 0.7286207E+00 ( 19.827eV) occ=0.000 0.6016411E+00 ( 16.372eV) occ=0.000 0.5856172E+00 ( 15.936eV) occ=0.001 0.5856164E+00 ( 15.936eV) occ=0.001 0.5755081E+00 ( 15.660eV) occ=0.937 0.5753388E+00 ( 15.656eV) occ=0.946 0.5753383E+00 ( 15.656eV) occ=0.946 0.5693576E+00 ( 15.493eV) occ=1.000 0.5693563E+00 ( 15.493eV) occ=1.000 0.5523948E+00 ( 15.032eV) occ=1.000 0.5467289E+00 ( 14.877eV) occ=1.000 0.5467288E+00 ( 14.877eV) occ=1.000 0.5429870E+00 ( 14.776eV) occ=1.000 0.5120800E+00 ( 13.935eV) occ=1.000 0.5120765E+00 ( 13.934eV) occ=1.000 0.4990114E+00 ( 13.579eV) occ=1.000 0.4426455E+00 ( 12.045eV) occ=1.000 0.4426450E+00 ( 12.045eV) occ=1.000 0.4420857E+00 ( 12.030eV) occ=1.000 0.4231341E+00 ( 11.514eV) occ=1.000 0.4231337E+00 ( 11.514eV) occ=1.000 0.4121390E+00 ( 11.215eV) occ=1.000 0.2552441E+00 ( 6.946eV) occ=1.000 Brillouin zone point: 39 weight= 0.016000 k =< 0.200 0.000 -0.200> . =< 0.192 0.000 -0.192> orbital energies: 0.7699527E+00 ( 20.952eV) occ=0.000 0.6567055E+00 ( 17.870eV) occ=0.000 0.6566958E+00 ( 17.870eV) occ=0.000 0.5788567E+00 ( 15.752eV) occ=0.344 0.5752482E+00 ( 15.653eV) occ=0.951 0.5752477E+00 ( 15.653eV) occ=0.951 0.5683766E+00 ( 15.466eV) occ=1.000 0.5683758E+00 ( 15.466eV) occ=1.000 0.5624592E+00 ( 15.305eV) occ=1.000 0.5532358E+00 ( 15.054eV) occ=1.000 0.5418560E+00 ( 14.745eV) occ=1.000 0.5302982E+00 ( 14.430eV) occ=1.000 0.5299848E+00 ( 14.422eV) occ=1.000 0.5299804E+00 ( 14.422eV) occ=1.000 0.5146043E+00 ( 14.003eV) occ=1.000 0.5140301E+00 ( 13.988eV) occ=1.000 0.4957055E+00 ( 13.489eV) occ=1.000 0.4480879E+00 ( 12.193eV) occ=1.000 0.4480874E+00 ( 12.193eV) occ=1.000 0.4477333E+00 ( 12.184eV) occ=1.000 0.4321164E+00 ( 11.759eV) occ=1.000 0.4234149E+00 ( 11.522eV) occ=1.000 0.4234137E+00 ( 11.522eV) occ=1.000 0.2753331E+00 ( 7.492eV) occ=1.000 Brillouin zone point: 40 weight= 0.016000 k =< 0.400 0.000 -0.200> . =< 0.383 0.000 -0.192> orbital energies: 0.8613867E+00 ( 23.440eV) occ=0.000 0.7314437E+00 ( 19.904eV) occ=0.000 0.5900945E+00 ( 16.057eV) occ=0.000 0.5754981E+00 ( 15.660eV) occ=0.938 0.5750963E+00 ( 15.649eV) occ=0.957 0.5658172E+00 ( 15.397eV) occ=1.000 0.5547218E+00 ( 15.095eV) occ=1.000 0.5520162E+00 ( 15.021eV) occ=1.000 0.5504184E+00 ( 14.978eV) occ=1.000 0.5475977E+00 ( 14.901eV) occ=1.000 0.5379039E+00 ( 14.637eV) occ=1.000 0.5289454E+00 ( 14.393eV) occ=1.000 0.5140059E+00 ( 13.987eV) occ=1.000 0.5078227E+00 ( 13.819eV) occ=1.000 0.4957682E+00 ( 13.491eV) occ=1.000 0.4873570E+00 ( 13.262eV) occ=1.000 0.4812589E+00 ( 13.096eV) occ=1.000 0.4662101E+00 ( 12.686eV) occ=1.000 0.4626681E+00 ( 12.590eV) occ=1.000 0.4606483E+00 ( 12.535eV) occ=1.000 0.4520018E+00 ( 12.300eV) occ=1.000 0.4478418E+00 ( 12.186eV) occ=1.000 0.3975805E+00 ( 10.819eV) occ=1.000 0.3305730E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 41 weight= 0.016000 k =< 0.400 -0.200 0.200> . =< 0.383 -0.192 0.192> orbital energies: 0.7389063E+00 ( 20.107eV) occ=0.000 0.7388985E+00 ( 20.107eV) occ=0.000 0.5954101E+00 ( 16.202eV) occ=0.000 0.5767423E+00 ( 15.694eV) occ=0.813 0.5765252E+00 ( 15.688eV) occ=0.845 0.5764970E+00 ( 15.687eV) occ=0.846 0.5639225E+00 ( 15.345eV) occ=1.000 0.5533241E+00 ( 15.057eV) occ=1.000 0.5392796E+00 ( 14.675eV) occ=1.000 0.5392443E+00 ( 14.674eV) occ=1.000 0.5326234E+00 ( 14.494eV) occ=1.000 0.5194044E+00 ( 14.134eV) occ=1.000 0.5119610E+00 ( 13.931eV) occ=1.000 0.5034704E+00 ( 13.700eV) occ=1.000 0.4957009E+00 ( 13.489eV) occ=1.000 0.4956741E+00 ( 13.488eV) occ=1.000 0.4843520E+00 ( 13.180eV) occ=1.000 0.4681865E+00 ( 12.740eV) occ=1.000 0.4638417E+00 ( 12.622eV) occ=1.000 0.4638234E+00 ( 12.621eV) occ=1.000 0.4489483E+00 ( 12.217eV) occ=1.000 0.4489324E+00 ( 12.216eV) occ=1.000 0.4067586E+00 ( 11.069eV) occ=1.000 0.3458002E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 42 weight= 0.016000 k =< 0.200 -0.200 0.200> . =< 0.192 -0.192 0.192> orbital energies: 0.6847194E+00 ( 18.632eV) occ=0.000 0.6847185E+00 ( 18.632eV) occ=0.000 0.6847074E+00 ( 18.632eV) occ=0.000 0.5813645E+00 ( 15.820eV) occ=0.041 0.5813543E+00 ( 15.820eV) occ=0.041 0.5813437E+00 ( 15.819eV) occ=0.041 0.5507935E+00 ( 14.988eV) occ=1.000 0.5507826E+00 ( 14.988eV) occ=1.000 0.5507730E+00 ( 14.987eV) occ=1.000 0.5491917E+00 ( 14.944eV) occ=1.000 0.5491879E+00 ( 14.944eV) occ=1.000 0.5178182E+00 ( 14.091eV) occ=1.000 0.5178108E+00 ( 14.090eV) occ=1.000 0.5177971E+00 ( 14.090eV) occ=1.000 0.5144874E+00 ( 14.000eV) occ=1.000 0.5144839E+00 ( 14.000eV) occ=1.000 0.4940759E+00 ( 13.445eV) occ=1.000 0.4529882E+00 ( 12.327eV) occ=1.000 0.4529847E+00 ( 12.326eV) occ=1.000 0.4529817E+00 ( 12.326eV) occ=1.000 0.4320232E+00 ( 11.756eV) occ=1.000 0.4320207E+00 ( 11.756eV) occ=1.000 0.4320175E+00 ( 11.756eV) occ=1.000 0.2942999E+00 ( 8.008eV) occ=1.000 Brillouin zone point: 43 weight= 0.016000 k =< 0.000 0.200 -0.200> . =< 0.000 0.192 -0.192> orbital energies: 0.7699544E+00 ( 20.952eV) occ=0.000 0.6567081E+00 ( 17.870eV) occ=0.000 0.6566908E+00 ( 17.870eV) occ=0.000 0.5788564E+00 ( 15.752eV) occ=0.344 0.5752517E+00 ( 15.654eV) occ=0.951 0.5752440E+00 ( 15.653eV) occ=0.951 0.5683820E+00 ( 15.467eV) occ=1.000 0.5683701E+00 ( 15.466eV) occ=1.000 0.5624591E+00 ( 15.305eV) occ=1.000 0.5532353E+00 ( 15.054eV) occ=1.000 0.5418557E+00 ( 14.745eV) occ=1.000 0.5302980E+00 ( 14.430eV) occ=1.000 0.5299967E+00 ( 14.422eV) occ=1.000 0.5299683E+00 ( 14.421eV) occ=1.000 0.5146028E+00 ( 14.003eV) occ=1.000 0.5140320E+00 ( 13.988eV) occ=1.000 0.4957057E+00 ( 13.489eV) occ=1.000 0.4480902E+00 ( 12.193eV) occ=1.000 0.4480849E+00 ( 12.193eV) occ=1.000 0.4477341E+00 ( 12.184eV) occ=1.000 0.4321166E+00 ( 11.759eV) occ=1.000 0.4234149E+00 ( 11.522eV) occ=1.000 0.4234132E+00 ( 11.522eV) occ=1.000 0.2753333E+00 ( 7.492eV) occ=1.000 Brillouin zone point: 44 weight= 0.016000 k =< 0.200 0.200 -0.200> . =< 0.192 0.192 -0.192> orbital energies: 0.6847214E+00 ( 18.632eV) occ=0.000 0.6847207E+00 ( 18.632eV) occ=0.000 0.6847067E+00 ( 18.632eV) occ=0.000 0.5813652E+00 ( 15.820eV) occ=0.041 0.5813556E+00 ( 15.820eV) occ=0.041 0.5813443E+00 ( 15.819eV) occ=0.041 0.5507949E+00 ( 14.988eV) occ=1.000 0.5507827E+00 ( 14.988eV) occ=1.000 0.5507741E+00 ( 14.987eV) occ=1.000 0.5491933E+00 ( 14.944eV) occ=1.000 0.5491895E+00 ( 14.944eV) occ=1.000 0.5178191E+00 ( 14.091eV) occ=1.000 0.5178118E+00 ( 14.090eV) occ=1.000 0.5177982E+00 ( 14.090eV) occ=1.000 0.5144898E+00 ( 14.000eV) occ=1.000 0.5144807E+00 ( 14.000eV) occ=1.000 0.4940740E+00 ( 13.445eV) occ=1.000 0.4529876E+00 ( 12.327eV) occ=1.000 0.4529846E+00 ( 12.326eV) occ=1.000 0.4529812E+00 ( 12.326eV) occ=1.000 0.4320224E+00 ( 11.756eV) occ=1.000 0.4320206E+00 ( 11.756eV) occ=1.000 0.4320165E+00 ( 11.756eV) occ=1.000 0.2942984E+00 ( 8.008eV) occ=1.000 Brillouin zone point: 45 weight= 0.016000 k =< 0.400 0.200 -0.200> . =< 0.383 0.192 -0.192> orbital energies: 0.7389106E+00 ( 20.107eV) occ=0.000 0.7388976E+00 ( 20.107eV) occ=0.000 0.5954103E+00 ( 16.202eV) occ=0.000 0.5767427E+00 ( 15.694eV) occ=0.813 0.5765254E+00 ( 15.688eV) occ=0.845 0.5764972E+00 ( 15.687eV) occ=0.846 0.5639235E+00 ( 15.345eV) occ=1.000 0.5533260E+00 ( 15.057eV) occ=1.000 0.5392804E+00 ( 14.675eV) occ=1.000 0.5392451E+00 ( 14.674eV) occ=1.000 0.5326249E+00 ( 14.494eV) occ=1.000 0.5194019E+00 ( 14.134eV) occ=1.000 0.5119616E+00 ( 13.931eV) occ=1.000 0.5034705E+00 ( 13.700eV) occ=1.000 0.4957022E+00 ( 13.489eV) occ=1.000 0.4956754E+00 ( 13.488eV) occ=1.000 0.4843511E+00 ( 13.180eV) occ=1.000 0.4681870E+00 ( 12.740eV) occ=1.000 0.4638411E+00 ( 12.622eV) occ=1.000 0.4638229E+00 ( 12.621eV) occ=1.000 0.4489472E+00 ( 12.217eV) occ=1.000 0.4489314E+00 ( 12.216eV) occ=1.000 0.4067603E+00 ( 11.069eV) occ=1.000 0.3457976E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 46 weight= 0.016000 k =< 0.400 -0.400 0.200> . =< 0.383 -0.383 0.192> orbital energies: 0.6955491E+00 ( 18.927eV) occ=0.000 0.6349383E+00 ( 17.278eV) occ=0.000 0.6349376E+00 ( 17.278eV) occ=0.000 0.5851968E+00 ( 15.924eV) occ=0.001 0.5712083E+00 ( 15.543eV) occ=0.999 0.5700395E+00 ( 15.512eV) occ=1.000 0.5700387E+00 ( 15.512eV) occ=1.000 0.5553076E+00 ( 15.111eV) occ=1.000 0.5249753E+00 ( 14.285eV) occ=1.000 0.5239460E+00 ( 14.257eV) occ=1.000 0.5239454E+00 ( 14.257eV) occ=1.000 0.5154190E+00 ( 14.025eV) occ=1.000 0.5065769E+00 ( 13.785eV) occ=1.000 0.5027153E+00 ( 13.680eV) occ=1.000 0.4977577E+00 ( 13.545eV) occ=1.000 0.4977573E+00 ( 13.545eV) occ=1.000 0.4916426E+00 ( 13.378eV) occ=1.000 0.4839552E+00 ( 13.169eV) occ=1.000 0.4839547E+00 ( 13.169eV) occ=1.000 0.4792953E+00 ( 13.042eV) occ=1.000 0.4375714E+00 ( 11.907eV) occ=1.000 0.4238188E+00 ( 11.533eV) occ=1.000 0.4238188E+00 ( 11.533eV) occ=1.000 0.3839516E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 47 weight= 0.016000 k =< -0.200 0.400 -0.200> . =< -0.192 0.383 -0.192> orbital energies: 0.7389061E+00 ( 20.107eV) occ=0.000 0.7388988E+00 ( 20.107eV) occ=0.000 0.5954103E+00 ( 16.202eV) occ=0.000 0.5767423E+00 ( 15.694eV) occ=0.813 0.5765113E+00 ( 15.688eV) occ=0.845 0.5765106E+00 ( 15.688eV) occ=0.845 0.5639225E+00 ( 15.345eV) occ=1.000 0.5533245E+00 ( 15.057eV) occ=1.000 0.5392625E+00 ( 14.674eV) occ=1.000 0.5392612E+00 ( 14.674eV) occ=1.000 0.5326239E+00 ( 14.494eV) occ=1.000 0.5194047E+00 ( 14.134eV) occ=1.000 0.5119610E+00 ( 13.931eV) occ=1.000 0.5034705E+00 ( 13.700eV) occ=1.000 0.4956890E+00 ( 13.488eV) occ=1.000 0.4956868E+00 ( 13.488eV) occ=1.000 0.4843515E+00 ( 13.180eV) occ=1.000 0.4681860E+00 ( 12.740eV) occ=1.000 0.4638331E+00 ( 12.622eV) occ=1.000 0.4638316E+00 ( 12.622eV) occ=1.000 0.4489406E+00 ( 12.216eV) occ=1.000 0.4489402E+00 ( 12.216eV) occ=1.000 0.4067583E+00 ( 11.069eV) occ=1.000 0.3458000E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 48 weight= 0.016000 k =< 0.000 0.400 -0.200> . =< 0.000 0.383 -0.192> orbital energies: 0.8613890E+00 ( 23.440eV) occ=0.000 0.7314409E+00 ( 19.904eV) occ=0.000 0.5900941E+00 ( 16.057eV) occ=0.000 0.5754969E+00 ( 15.660eV) occ=0.938 0.5750967E+00 ( 15.649eV) occ=0.957 0.5658170E+00 ( 15.397eV) occ=1.000 0.5547220E+00 ( 15.095eV) occ=1.000 0.5520165E+00 ( 15.021eV) occ=1.000 0.5504189E+00 ( 14.978eV) occ=1.000 0.5475977E+00 ( 14.901eV) occ=1.000 0.5379039E+00 ( 14.637eV) occ=1.000 0.5289447E+00 ( 14.393eV) occ=1.000 0.5140073E+00 ( 13.987eV) occ=1.000 0.5078225E+00 ( 13.819eV) occ=1.000 0.4957681E+00 ( 13.491eV) occ=1.000 0.4873567E+00 ( 13.262eV) occ=1.000 0.4812584E+00 ( 13.096eV) occ=1.000 0.4662105E+00 ( 12.686eV) occ=1.000 0.4626676E+00 ( 12.590eV) occ=1.000 0.4606494E+00 ( 12.535eV) occ=1.000 0.4520018E+00 ( 12.300eV) occ=1.000 0.4478411E+00 ( 12.186eV) occ=1.000 0.3975795E+00 ( 10.819eV) occ=1.000 0.3305733E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 49 weight= 0.016000 k =< 0.200 0.400 -0.200> . =< 0.192 0.383 -0.192> orbital energies: 0.7389118E+00 ( 20.107eV) occ=0.000 0.7388964E+00 ( 20.107eV) occ=0.000 0.5954101E+00 ( 16.202eV) occ=0.000 0.5767428E+00 ( 15.694eV) occ=0.813 0.5765119E+00 ( 15.688eV) occ=0.845 0.5765109E+00 ( 15.688eV) occ=0.845 0.5639234E+00 ( 15.345eV) occ=1.000 0.5533259E+00 ( 15.057eV) occ=1.000 0.5392643E+00 ( 14.674eV) occ=1.000 0.5392615E+00 ( 14.674eV) occ=1.000 0.5326256E+00 ( 14.494eV) occ=1.000 0.5194037E+00 ( 14.134eV) occ=1.000 0.5119605E+00 ( 13.931eV) occ=1.000 0.5034701E+00 ( 13.700eV) occ=1.000 0.4956913E+00 ( 13.489eV) occ=1.000 0.4956872E+00 ( 13.488eV) occ=1.000 0.4843506E+00 ( 13.180eV) occ=1.000 0.4681863E+00 ( 12.740eV) occ=1.000 0.4638320E+00 ( 12.622eV) occ=1.000 0.4638317E+00 ( 12.622eV) occ=1.000 0.4489400E+00 ( 12.216eV) occ=1.000 0.4489385E+00 ( 12.216eV) occ=1.000 0.4067592E+00 ( 11.069eV) occ=1.000 0.3457977E+00 ( 9.410eV) occ=1.000 Brillouin zone point: 50 weight= 0.016000 k =< 0.400 0.400 -0.200> . =< 0.383 0.383 -0.192> orbital energies: 0.6955421E+00 ( 18.927eV) occ=0.000 0.6349426E+00 ( 17.278eV) occ=0.000 0.6349417E+00 ( 17.278eV) occ=0.000 0.5851953E+00 ( 15.924eV) occ=0.001 0.5712093E+00 ( 15.544eV) occ=0.999 0.5700388E+00 ( 15.512eV) occ=1.000 0.5700380E+00 ( 15.512eV) occ=1.000 0.5553094E+00 ( 15.111eV) occ=1.000 0.5249790E+00 ( 14.286eV) occ=1.000 0.5239447E+00 ( 14.257eV) occ=1.000 0.5239442E+00 ( 14.257eV) occ=1.000 0.5154216E+00 ( 14.025eV) occ=1.000 0.5065735E+00 ( 13.785eV) occ=1.000 0.5027149E+00 ( 13.680eV) occ=1.000 0.4977593E+00 ( 13.545eV) occ=1.000 0.4977586E+00 ( 13.545eV) occ=1.000 0.4916413E+00 ( 13.378eV) occ=1.000 0.4839563E+00 ( 13.169eV) occ=1.000 0.4839557E+00 ( 13.169eV) occ=1.000 0.4792929E+00 ( 13.042eV) occ=1.000 0.4375694E+00 ( 11.907eV) occ=1.000 0.4238208E+00 ( 11.533eV) occ=1.000 0.4238203E+00 ( 11.533eV) occ=1.000 0.3839481E+00 ( 10.448eV) occ=1.000 Brillouin zone point: 51 weight= 0.016000 k =< 0.400 0.400 0.000> . =< 0.383 0.383 0.000> orbital energies: 0.7078958E+00 ( 19.263eV) occ=0.000 0.6380523E+00 ( 17.362eV) occ=0.000 0.6380514E+00 ( 17.362eV) occ=0.000 0.5917198E+00 ( 16.102eV) occ=0.000 0.5602358E+00 ( 15.245eV) occ=1.000 0.5533104E+00 ( 15.056eV) occ=1.000 0.5533092E+00 ( 15.056eV) occ=1.000 0.5403111E+00 ( 14.703eV) occ=1.000 0.5403108E+00 ( 14.703eV) occ=1.000 0.5380096E+00 ( 14.640eV) occ=1.000 0.5355954E+00 ( 14.574eV) occ=1.000 0.5313648E+00 ( 14.459eV) occ=1.000 0.5044559E+00 ( 13.727eV) occ=1.000 0.4871220E+00 ( 13.255eV) occ=1.000 0.4871213E+00 ( 13.255eV) occ=1.000 0.4868908E+00 ( 13.249eV) occ=1.000 0.4800473E+00 ( 13.063eV) occ=1.000 0.4735005E+00 ( 12.885eV) occ=1.000 0.4734994E+00 ( 12.885eV) occ=1.000 0.4713384E+00 ( 12.826eV) occ=1.000 0.4529015E+00 ( 12.324eV) occ=1.000 0.4301300E+00 ( 11.705eV) occ=1.000 0.4301294E+00 ( 11.705eV) occ=1.000 0.3772700E+00 ( 10.266eV) occ=1.000 Brillouin zone point: 52 weight= 0.016000 k =< 0.200 0.400 0.000> . =< 0.192 0.383 0.000> orbital energies: 0.8613658E+00 ( 23.439eV) occ=0.000 0.7314605E+00 ( 19.904eV) occ=0.000 0.5900970E+00 ( 16.057eV) occ=0.000 0.5754981E+00 ( 15.660eV) occ=0.938 0.5750960E+00 ( 15.649eV) occ=0.957 0.5658164E+00 ( 15.397eV) occ=1.000 0.5547220E+00 ( 15.095eV) occ=1.000 0.5520173E+00 ( 15.021eV) occ=1.000 0.5504195E+00 ( 14.978eV) occ=1.000 0.5475995E+00 ( 14.901eV) occ=1.000 0.5379069E+00 ( 14.637eV) occ=1.000 0.5289502E+00 ( 14.394eV) occ=1.000 0.5140011E+00 ( 13.987eV) occ=1.000 0.5078217E+00 ( 13.819eV) occ=1.000 0.4957639E+00 ( 13.491eV) occ=1.000 0.4873609E+00 ( 13.262eV) occ=1.000 0.4812573E+00 ( 13.096eV) occ=1.000 0.4662075E+00 ( 12.686eV) occ=1.000 0.4626664E+00 ( 12.590eV) occ=1.000 0.4606502E+00 ( 12.535eV) occ=1.000 0.4520012E+00 ( 12.300eV) occ=1.000 0.4478431E+00 ( 12.187eV) occ=1.000 0.3975817E+00 ( 10.819eV) occ=1.000 0.3305729E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 53 weight= 0.016000 k =< 0.000 0.400 0.000> . =< 0.000 0.383 0.000> orbital energies: 0.8295070E+00 ( 22.572eV) occ=0.000 0.8294844E+00 ( 22.572eV) occ=0.000 0.5856396E+00 ( 15.936eV) occ=0.001 0.5856384E+00 ( 15.936eV) occ=0.001 0.5682177E+00 ( 15.462eV) occ=1.000 0.5593914E+00 ( 15.222eV) occ=1.000 0.5520423E+00 ( 15.022eV) occ=1.000 0.5520412E+00 ( 15.022eV) occ=1.000 0.5505132E+00 ( 14.980eV) occ=1.000 0.5505119E+00 ( 14.980eV) occ=1.000 0.5306519E+00 ( 14.440eV) occ=1.000 0.5283464E+00 ( 14.377eV) occ=1.000 0.5283419E+00 ( 14.377eV) occ=1.000 0.5281649E+00 ( 14.372eV) occ=1.000 0.4982760E+00 ( 13.559eV) occ=1.000 0.4982713E+00 ( 13.559eV) occ=1.000 0.4804240E+00 ( 13.073eV) occ=1.000 0.4631978E+00 ( 12.604eV) occ=1.000 0.4631951E+00 ( 12.604eV) occ=1.000 0.4587212E+00 ( 12.483eV) occ=1.000 0.4434466E+00 ( 12.067eV) occ=1.000 0.4434463E+00 ( 12.067eV) occ=1.000 0.3835422E+00 ( 10.437eV) occ=1.000 0.3129810E+00 ( 8.517eV) occ=1.000 Brillouin zone point: 54 weight= 0.016000 k =< -0.200 0.400 0.000> . =< -0.192 0.383 0.000> orbital energies: 0.8613689E+00 ( 23.439eV) occ=0.000 0.7314533E+00 ( 19.904eV) occ=0.000 0.5900955E+00 ( 16.057eV) occ=0.000 0.5754979E+00 ( 15.660eV) occ=0.938 0.5750964E+00 ( 15.649eV) occ=0.957 0.5658155E+00 ( 15.397eV) occ=1.000 0.5547229E+00 ( 15.095eV) occ=1.000 0.5520181E+00 ( 15.021eV) occ=1.000 0.5504206E+00 ( 14.978eV) occ=1.000 0.5475972E+00 ( 14.901eV) occ=1.000 0.5379055E+00 ( 14.637eV) occ=1.000 0.5289485E+00 ( 14.394eV) occ=1.000 0.5140044E+00 ( 13.987eV) occ=1.000 0.5078197E+00 ( 13.819eV) occ=1.000 0.4957625E+00 ( 13.490eV) occ=1.000 0.4873587E+00 ( 13.262eV) occ=1.000 0.4812577E+00 ( 13.096eV) occ=1.000 0.4662083E+00 ( 12.686eV) occ=1.000 0.4626668E+00 ( 12.590eV) occ=1.000 0.4606526E+00 ( 12.535eV) occ=1.000 0.4520025E+00 ( 12.300eV) occ=1.000 0.4478422E+00 ( 12.187eV) occ=1.000 0.3975799E+00 ( 10.819eV) occ=1.000 0.3305750E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 55 weight= 0.016000 k =< 0.400 -0.400 0.000> . =< 0.383 -0.383 0.000> orbital energies: 0.7079047E+00 ( 19.263eV) occ=0.000 0.6380472E+00 ( 17.362eV) occ=0.000 0.6380467E+00 ( 17.362eV) occ=0.000 0.5917215E+00 ( 16.102eV) occ=0.000 0.5602353E+00 ( 15.245eV) occ=1.000 0.5533115E+00 ( 15.056eV) occ=1.000 0.5533101E+00 ( 15.056eV) occ=1.000 0.5403136E+00 ( 14.703eV) occ=1.000 0.5403133E+00 ( 14.703eV) occ=1.000 0.5380060E+00 ( 14.640eV) occ=1.000 0.5355936E+00 ( 14.574eV) occ=1.000 0.5313615E+00 ( 14.459eV) occ=1.000 0.5044600E+00 ( 13.727eV) occ=1.000 0.4871194E+00 ( 13.255eV) occ=1.000 0.4871185E+00 ( 13.255eV) occ=1.000 0.4868892E+00 ( 13.249eV) occ=1.000 0.4800471E+00 ( 13.063eV) occ=1.000 0.4735014E+00 ( 12.885eV) occ=1.000 0.4735005E+00 ( 12.885eV) occ=1.000 0.4713407E+00 ( 12.826eV) occ=1.000 0.4529055E+00 ( 12.324eV) occ=1.000 0.4301265E+00 ( 11.704eV) occ=1.000 0.4301258E+00 ( 11.704eV) occ=1.000 0.3772738E+00 ( 10.266eV) occ=1.000 Brillouin zone point: 56 weight= 0.016000 k =< 0.400 0.200 0.000> . =< 0.383 0.192 0.000> orbital energies: 0.8613662E+00 ( 23.439eV) occ=0.000 0.7314604E+00 ( 19.904eV) occ=0.000 0.5900969E+00 ( 16.057eV) occ=0.000 0.5754990E+00 ( 15.660eV) occ=0.938 0.5750958E+00 ( 15.649eV) occ=0.957 0.5658165E+00 ( 15.397eV) occ=1.000 0.5547223E+00 ( 15.095eV) occ=1.000 0.5520166E+00 ( 15.021eV) occ=1.000 0.5504191E+00 ( 14.978eV) occ=1.000 0.5475990E+00 ( 14.901eV) occ=1.000 0.5379068E+00 ( 14.637eV) occ=1.000 0.5289494E+00 ( 14.394eV) occ=1.000 0.5140011E+00 ( 13.987eV) occ=1.000 0.5078217E+00 ( 13.819eV) occ=1.000 0.4957635E+00 ( 13.491eV) occ=1.000 0.4873608E+00 ( 13.262eV) occ=1.000 0.4812579E+00 ( 13.096eV) occ=1.000 0.4662070E+00 ( 12.686eV) occ=1.000 0.4626670E+00 ( 12.590eV) occ=1.000 0.4606501E+00 ( 12.535eV) occ=1.000 0.4520015E+00 ( 12.300eV) occ=1.000 0.4478434E+00 ( 12.187eV) occ=1.000 0.3975821E+00 ( 10.819eV) occ=1.000 0.3305732E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 57 weight= 0.016000 k =< 0.200 0.200 0.000> . =< 0.192 0.192 0.000> orbital energies: 0.7699338E+00 ( 20.951eV) occ=0.000 0.6567102E+00 ( 17.870eV) occ=0.000 0.6567096E+00 ( 17.870eV) occ=0.000 0.5788570E+00 ( 15.752eV) occ=0.344 0.5752460E+00 ( 15.653eV) occ=0.951 0.5752455E+00 ( 15.653eV) occ=0.951 0.5683768E+00 ( 15.466eV) occ=1.000 0.5683759E+00 ( 15.466eV) occ=1.000 0.5624602E+00 ( 15.305eV) occ=1.000 0.5532328E+00 ( 15.054eV) occ=1.000 0.5418605E+00 ( 14.745eV) occ=1.000 0.5302928E+00 ( 14.430eV) occ=1.000 0.5299858E+00 ( 14.422eV) occ=1.000 0.5299853E+00 ( 14.422eV) occ=1.000 0.5146085E+00 ( 14.003eV) occ=1.000 0.5140237E+00 ( 13.987eV) occ=1.000 0.4957062E+00 ( 13.489eV) occ=1.000 0.4480869E+00 ( 12.193eV) occ=1.000 0.4480863E+00 ( 12.193eV) occ=1.000 0.4477344E+00 ( 12.184eV) occ=1.000 0.4321159E+00 ( 11.759eV) occ=1.000 0.4234162E+00 ( 11.522eV) occ=1.000 0.4234156E+00 ( 11.522eV) occ=1.000 0.2753337E+00 ( 7.492eV) occ=1.000 Brillouin zone point: 58 weight= 0.016000 k =< 0.000 0.200 0.000> . =< 0.000 0.192 0.000> orbital energies: 0.7286254E+00 ( 19.827eV) occ=0.000 0.7286034E+00 ( 19.826eV) occ=0.000 0.6016586E+00 ( 16.372eV) occ=0.000 0.5856145E+00 ( 15.936eV) occ=0.001 0.5856126E+00 ( 15.935eV) occ=0.001 0.5755072E+00 ( 15.660eV) occ=0.937 0.5753392E+00 ( 15.656eV) occ=0.946 0.5753368E+00 ( 15.656eV) occ=0.947 0.5693581E+00 ( 15.493eV) occ=1.000 0.5693572E+00 ( 15.493eV) occ=1.000 0.5523901E+00 ( 15.031eV) occ=1.000 0.5467306E+00 ( 14.877eV) occ=1.000 0.5467251E+00 ( 14.877eV) occ=1.000 0.5429922E+00 ( 14.776eV) occ=1.000 0.5120784E+00 ( 13.934eV) occ=1.000 0.5120715E+00 ( 13.934eV) occ=1.000 0.4990172E+00 ( 13.579eV) occ=1.000 0.4426457E+00 ( 12.045eV) occ=1.000 0.4426447E+00 ( 12.045eV) occ=1.000 0.4420855E+00 ( 12.030eV) occ=1.000 0.4231346E+00 ( 11.514eV) occ=1.000 0.4231338E+00 ( 11.514eV) occ=1.000 0.4121414E+00 ( 11.215eV) occ=1.000 0.2552452E+00 ( 6.946eV) occ=1.000 Brillouin zone point: 59 weight= 0.016000 k =< 0.200 -0.200 0.000> . =< 0.192 -0.192 0.000> orbital energies: 0.7699358E+00 ( 20.951eV) occ=0.000 0.6567072E+00 ( 17.870eV) occ=0.000 0.6567067E+00 ( 17.870eV) occ=0.000 0.5788572E+00 ( 15.752eV) occ=0.344 0.5752464E+00 ( 15.653eV) occ=0.951 0.5752458E+00 ( 15.653eV) occ=0.951 0.5683769E+00 ( 15.466eV) occ=1.000 0.5683761E+00 ( 15.466eV) occ=1.000 0.5624586E+00 ( 15.305eV) occ=1.000 0.5532314E+00 ( 15.054eV) occ=1.000 0.5418592E+00 ( 14.745eV) occ=1.000 0.5302913E+00 ( 14.430eV) occ=1.000 0.5299846E+00 ( 14.422eV) occ=1.000 0.5299840E+00 ( 14.422eV) occ=1.000 0.5146055E+00 ( 14.003eV) occ=1.000 0.5140267E+00 ( 13.987eV) occ=1.000 0.4957084E+00 ( 13.489eV) occ=1.000 0.4480873E+00 ( 12.193eV) occ=1.000 0.4480868E+00 ( 12.193eV) occ=1.000 0.4477356E+00 ( 12.184eV) occ=1.000 0.4321169E+00 ( 11.759eV) occ=1.000 0.4234158E+00 ( 11.522eV) occ=1.000 0.4234152E+00 ( 11.522eV) occ=1.000 0.2753349E+00 ( 7.492eV) occ=1.000 Brillouin zone point: 60 weight= 0.016000 k =< 0.400 -0.200 0.000> . =< 0.383 -0.192 0.000> orbital energies: 0.8613692E+00 ( 23.439eV) occ=0.000 0.7314531E+00 ( 19.904eV) occ=0.000 0.5900955E+00 ( 16.057eV) occ=0.000 0.5754988E+00 ( 15.660eV) occ=0.938 0.5750962E+00 ( 15.649eV) occ=0.957 0.5658157E+00 ( 15.397eV) occ=1.000 0.5547231E+00 ( 15.095eV) occ=1.000 0.5520174E+00 ( 15.021eV) occ=1.000 0.5504201E+00 ( 14.978eV) occ=1.000 0.5475968E+00 ( 14.901eV) occ=1.000 0.5379054E+00 ( 14.637eV) occ=1.000 0.5289478E+00 ( 14.394eV) occ=1.000 0.5140043E+00 ( 13.987eV) occ=1.000 0.5078197E+00 ( 13.819eV) occ=1.000 0.4957622E+00 ( 13.490eV) occ=1.000 0.4873585E+00 ( 13.262eV) occ=1.000 0.4812583E+00 ( 13.096eV) occ=1.000 0.4662078E+00 ( 12.686eV) occ=1.000 0.4626674E+00 ( 12.590eV) occ=1.000 0.4606525E+00 ( 12.535eV) occ=1.000 0.4520027E+00 ( 12.300eV) occ=1.000 0.4478425E+00 ( 12.187eV) occ=1.000 0.3975803E+00 ( 10.819eV) occ=1.000 0.3305753E+00 ( 8.995eV) occ=1.000 Brillouin zone point: 61 weight= 0.016000 k =< 0.400 0.000 0.000> . =< 0.383 0.000 0.000> orbital energies: 0.8295062E+00 ( 22.572eV) occ=0.000 0.8294850E+00 ( 22.572eV) occ=0.000 0.5856593E+00 ( 15.937eV) occ=0.001 0.5856194E+00 ( 15.936eV) occ=0.001 0.5682181E+00 ( 15.462eV) occ=1.000 0.5593916E+00 ( 15.222eV) occ=1.000 0.5520416E+00 ( 15.022eV) occ=1.000 0.5520410E+00 ( 15.022eV) occ=1.000 0.5505310E+00 ( 14.981eV) occ=1.000 0.5504932E+00 ( 14.980eV) occ=1.000 0.5306521E+00 ( 14.440eV) occ=1.000 0.5283454E+00 ( 14.377eV) occ=1.000 0.5283418E+00 ( 14.377eV) occ=1.000 0.5281646E+00 ( 14.372eV) occ=1.000 0.4982757E+00 ( 13.559eV) occ=1.000 0.4982709E+00 ( 13.559eV) occ=1.000 0.4804249E+00 ( 13.073eV) occ=1.000 0.4631976E+00 ( 12.604eV) occ=1.000 0.4631946E+00 ( 12.604eV) occ=1.000 0.4587219E+00 ( 12.483eV) occ=1.000 0.4434561E+00 ( 12.067eV) occ=1.000 0.4434377E+00 ( 12.067eV) occ=1.000 0.3835427E+00 ( 10.437eV) occ=1.000 0.3129813E+00 ( 8.517eV) occ=1.000 Brillouin zone point: 62 weight= 0.016000 k =< 0.200 0.000 0.000> . =< 0.192 0.000 0.000> orbital energies: 0.7286244E+00 ( 19.827eV) occ=0.000 0.7286035E+00 ( 19.826eV) occ=0.000 0.6016595E+00 ( 16.372eV) occ=0.000 0.5856339E+00 ( 15.936eV) occ=0.001 0.5855940E+00 ( 15.935eV) occ=0.001 0.5755077E+00 ( 15.660eV) occ=0.937 0.5753390E+00 ( 15.656eV) occ=0.946 0.5753362E+00 ( 15.656eV) occ=0.947 0.5693706E+00 ( 15.493eV) occ=1.000 0.5693441E+00 ( 15.493eV) occ=1.000 0.5523902E+00 ( 15.031eV) occ=1.000 0.5467303E+00 ( 14.877eV) occ=1.000 0.5467248E+00 ( 14.877eV) occ=1.000 0.5429921E+00 ( 14.776eV) occ=1.000 0.5120773E+00 ( 13.934eV) occ=1.000 0.5120714E+00 ( 13.934eV) occ=1.000 0.4990183E+00 ( 13.579eV) occ=1.000 0.4426457E+00 ( 12.045eV) occ=1.000 0.4426442E+00 ( 12.045eV) occ=1.000 0.4420860E+00 ( 12.030eV) occ=1.000 0.4231386E+00 ( 11.514eV) occ=1.000 0.4231300E+00 ( 11.514eV) occ=1.000 0.4121415E+00 ( 11.215eV) occ=1.000 0.2552453E+00 ( 6.946eV) occ=1.000 Brillouin zone point: 63 weight= 0.008000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6720075E+00 ( 18.286eV) occ=0.000 0.6720059E+00 ( 18.286eV) occ=0.000 0.6719818E+00 ( 18.286eV) occ=0.000 0.5856246E+00 ( 15.936eV) occ=0.001 0.5856080E+00 ( 15.935eV) occ=0.001 0.5856071E+00 ( 15.935eV) occ=0.001 0.5856053E+00 ( 15.935eV) occ=0.001 0.5856032E+00 ( 15.935eV) occ=0.001 0.5855847E+00 ( 15.935eV) occ=0.001 0.5783455E+00 ( 15.738eV) occ=0.467 0.5783347E+00 ( 15.737eV) occ=0.469 0.5783231E+00 ( 15.737eV) occ=0.471 0.5497498E+00 ( 14.960eV) occ=1.000 0.5497430E+00 ( 14.959eV) occ=1.000 0.5063927E+00 ( 13.780eV) occ=1.000 0.5063889E+00 ( 13.780eV) occ=1.000 0.5063835E+00 ( 13.780eV) occ=1.000 0.4359378E+00 ( 11.863eV) occ=1.000 0.4359375E+00 ( 11.863eV) occ=1.000 0.4359370E+00 ( 11.863eV) occ=1.000 0.4131009E+00 ( 11.241eV) occ=1.000 0.4130987E+00 ( 11.241eV) occ=1.000 0.4130954E+00 ( 11.241eV) occ=1.000 0.2343371E+00 ( 6.377eV) occ=1.000 Total BAND energy : -0.1713569077E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/nickel555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.240601E+02 main loop : 0.151622E+03 epilogue : 0.864086E+01 total : 0.184323E+03 cputime/step: 0.758110E+01 ( 20 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.573433E+02 0.286717E+01 dot products : 0.178032E+02 0.890159E+00 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.781354E+00 0.390677E-01 local pseudopotentials : 0.707865E-03 0.353932E-04 non-local pseudopotentials : 0.350723E+02 0.175362E+01 hartree potentials : 0.837827E-02 0.418913E-03 ion-ion interaction : 0.151610E-02 0.758052E-04 structure factors : 0.216586E+01 0.108293E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.104128E+02 0.520640E+00 queue fft : 0.210831E+02 0.105415E+01 queue fft (serial) : 0.874516E+01 0.437258E+00 queue fft (message passing): 0.111301E+02 0.556507E+00 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 Sun Sep 12 19:13:57 2010 <<< Line search: step= 1.00 grad=-1.1D-05 hess=-9.7D-06 energy= -171.356908 mode=negative new step= 2.00 predicted energy= -171.356948 -------- 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000562 1.73616629 1.73621305 3 Ni 28.0000 1.73615028 0.00001346 1.73620521 4 Ni 28.0000 1.73616603 1.73617420 -0.00000229 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.472 0.000 0.000 > a2=< 0.000 3.472 0.000 > a3=< 0.000 0.000 3.472 > a= 3.472 b= 3.472 c= 3.472 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.9 reciprocal lattice vectors in a.u. b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 19:13:57 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.562 0.000 0.000 > a2=< 0.000 6.562 0.000 > a3=< 0.000 0.000 6.562 > reciprocal: b1=< 0.958 0.000 0.000 > b2=< 0.000 0.958 0.000 > b3=< 0.000 0.000 0.958 > lattice: a= 6.562 b= 6.562 c= 6.562 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 282.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 63 weight= 0.016 ks=< 0.400 0.400 0.400 >, k=< 0.383 0.383 0.383> weight= 0.016 ks=< 0.200 0.400 0.400 >, k=< 0.192 0.383 0.383> weight= 0.016 ks=< 0.000 0.400 0.400 >, k=< 0.000 0.383 0.383> weight= 0.016 ks=< -0.200 0.400 0.400 >, k=< -0.192 0.383 0.383> weight= 0.016 ks=< -0.400 0.400 0.400 >, k=< -0.383 0.383 0.383> weight= 0.016 ks=< 0.400 0.200 0.400 >, k=< 0.383 0.192 0.383> weight= 0.016 ks=< 0.200 0.200 0.400 >, k=< 0.192 0.192 0.383> weight= 0.016 ks=< 0.000 0.200 0.400 >, k=< 0.000 0.192 0.383> weight= 0.016 ks=< -0.200 0.200 0.400 >, k=< -0.192 0.192 0.383> weight= 0.016 ks=< -0.400 0.200 0.400 >, k=< -0.383 0.192 0.383> weight= 0.016 ks=< 0.400 0.000 0.400 >, k=< 0.383 0.000 0.383> weight= 0.016 ks=< 0.200 0.000 0.400 >, k=< 0.192 0.000 0.383> weight= 0.016 ks=< 0.000 0.000 0.400 >, k=< 0.000 0.000 0.383> weight= 0.016 ks=< -0.200 0.000 0.400 >, k=< -0.192 0.000 0.383> weight= 0.016 ks=< 0.400 0.000 -0.400 >, k=< 0.383 0.000 -0.383> weight= 0.016 ks=< 0.400 -0.200 0.400 >, k=< 0.383 -0.192 0.383> weight= 0.016 ks=< 0.200 -0.200 0.400 >, k=< 0.192 -0.192 0.383> weight= 0.016 ks=< 0.000 -0.200 0.400 >, k=< 0.000 -0.192 0.383> weight= 0.016 ks=< 0.200 0.200 -0.400 >, k=< 0.192 0.192 -0.383> weight= 0.016 ks=< 0.400 0.200 -0.400 >, k=< 0.383 0.192 -0.383> weight= 0.016 ks=< 0.400 -0.400 0.400 >, k=< 0.383 -0.383 0.383> weight= 0.016 ks=< 0.200 -0.400 0.400 >, k=< 0.192 -0.383 0.383> weight= 0.016 ks=< 0.000 0.400 -0.400 >, k=< 0.000 0.383 -0.383> weight= 0.016 ks=< 0.200 0.400 -0.400 >, k=< 0.192 0.383 -0.383> weight= 0.016 ks=< 0.400 0.400 -0.400 >, k=< 0.383 0.383 -0.383> weight= 0.016 ks=< 0.400 0.400 0.200 >, k=< 0.383 0.383 0.192> weight= 0.016 ks=< 0.200 0.400 0.200 >, k=< 0.192 0.383 0.192> weight= 0.016 ks=< 0.000 0.400 0.200 >, k=< 0.000 0.383 0.192> weight= 0.016 ks=< -0.200 0.400 0.200 >, k=< -0.192 0.383 0.192> weight= 0.016 ks=< -0.400 0.400 0.200 >, k=< -0.383 0.383 0.192> weight= 0.016 ks=< 0.400 0.200 0.200 >, k=< 0.383 0.192 0.192> weight= 0.016 ks=< 0.200 0.200 0.200 >, k=< 0.192 0.192 0.192> weight= 0.016 ks=< 0.000 0.200 0.200 >, k=< 0.000 0.192 0.192> weight= 0.016 ks=< -0.200 0.200 0.200 >, k=< -0.192 0.192 0.192> weight= 0.016 ks=< 0.400 -0.200 -0.200 >, k=< 0.383 -0.192 -0.192> weight= 0.016 ks=< 0.400 0.000 0.200 >, k=< 0.383 0.000 0.192> weight= 0.016 ks=< 0.200 0.000 0.200 >, k=< 0.192 0.000 0.192> weight= 0.016 ks=< 0.000 0.000 0.200 >, k=< 0.000 0.000 0.192> weight= 0.016 ks=< 0.200 0.000 -0.200 >, k=< 0.192 0.000 -0.192> weight= 0.016 ks=< 0.400 0.000 -0.200 >, k=< 0.383 0.000 -0.192> weight= 0.016 ks=< 0.400 -0.200 0.200 >, k=< 0.383 -0.192 0.192> weight= 0.016 ks=< 0.200 -0.200 0.200 >, k=< 0.192 -0.192 0.192> weight= 0.016 ks=< 0.000 0.200 -0.200 >, k=< 0.000 0.192 -0.192> weight= 0.016 ks=< 0.200 0.200 -0.200 >, k=< 0.192 0.192 -0.192> weight= 0.016 ks=< 0.400 0.200 -0.200 >, k=< 0.383 0.192 -0.192> weight= 0.016 ks=< 0.400 -0.400 0.200 >, k=< 0.383 -0.383 0.192> weight= 0.016 ks=< -0.200 0.400 -0.200 >, k=< -0.192 0.383 -0.192> weight= 0.016 ks=< 0.000 0.400 -0.200 >, k=< 0.000 0.383 -0.192> weight= 0.016 ks=< 0.200 0.400 -0.200 >, k=< 0.192 0.383 -0.192> weight= 0.016 ks=< 0.400 0.400 -0.200 >, k=< 0.383 0.383 -0.192> weight= 0.016 ks=< 0.400 0.400 0.000 >, k=< 0.383 0.383 0.000> weight= 0.016 ks=< 0.200 0.400 0.000 >, k=< 0.192 0.383 0.000> weight= 0.016 ks=< 0.000 0.400 0.000 >, k=< 0.000 0.383 0.000> weight= 0.016 ks=< -0.200 0.400 0.000 >, k=< -0.192 0.383 0.000> weight= 0.016 ks=< 0.400 -0.400 0.000 >, k=< 0.383 -0.383 0.000> weight= 0.016 ks=< 0.400 0.200 0.000 >, k=< 0.383 0.192 0.000> weight= 0.016 ks=< 0.200 0.200 0.000 >, k=< 0.192 0.192 0.000> weight= 0.016 ks=< 0.000 0.200 0.000 >, k=< 0.000 0.192 0.000> weight= 0.016 ks=< 0.200 -0.200 0.000 >, k=< 0.192 -0.192 0.000> weight= 0.016 ks=< 0.400 -0.200 0.000 >, k=< 0.383 -0.192 0.000> weight= 0.016 ks=< 0.400 0.000 0.000 >, k=< 0.383 0.000 0.000> weight= 0.016 ks=< 0.200 0.000 0.000 >, k=< 0.192 0.000 0.000> weight= 0.008 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13517 waves 13517 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 15 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 16 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 17 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 18 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 19 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 20 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 21 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 22 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 23 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 24 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 25 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 26 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 27 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 28 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 29 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 30 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 31 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 32 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 33 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 34 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 35 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 36 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 37 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 38 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 39 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 40 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 41 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 42 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 43 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 44 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 45 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 46 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 47 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 48 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 49 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 50 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 51 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 52 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 53 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 54 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 55 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 56 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 57 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 58 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 59 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 60 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 61 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 62 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 63 cutoff= 50.000 fft= 32x 32x 32( 4801 waves 4801 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 19:14:23 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713561760E+03 -0.22690E-04 0.19099E-05 0.19913E-04 2 -0.1713562496E+03 -0.73583E-04 0.80517E-06 0.81776E-05 3 -0.1713562551E+03 -0.55059E-05 0.48093E-06 0.50510E-05 4 -0.1713562591E+03 -0.39597E-05 0.29246E-06 0.31129E-05 5 -0.1713562615E+03 -0.23992E-05 0.16459E-06 0.18351E-05 6 -0.1713562637E+03 -0.21906E-05 0.52238E-06 0.11027E-05 7 -0.1713562675E+03 -0.38768E-05 0.19072E-07 0.18386E-06 8 -0.1713562687E+03 -0.12036E-05 0.74738E-08 0.85938E-07 9 -0.1713562690E+03 -0.30364E-06 0.11608E-07 0.46913E-07 10 -0.1713562693E+03 -0.22451E-06 0.59655E-08 0.33333E-07 11 -0.1713562694E+03 -0.15330E-06 0.29664E-08 0.17519E-07 12 -0.1713562696E+03 -0.17525E-06 0.10627E-08 0.13297E-07 13 -0.1713562697E+03 -0.11171E-06 0.17827E-08 0.85296E-08 14 -0.1713562698E+03 -0.98253E-07 0.15018E-08 0.66752E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 19:16:19 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713569198E+03 ( -0.42839E+02/ion) total orbital energy: 0.1986473837E+02 ( 0.82770E+00/electron) hartree energy : 0.2374242688E+02 ( 0.98927E+00/electron) exc-corr energy : -0.6523973124E+02 ( -0.27183E+01/electron) ion-ion energy : -0.1397441373E+03 ( -0.34936E+02/ion) smearing energy : -0.6499721619E-03 ( -0.27082E-04/electron) K.S. kinetic energy : 0.1540235242E+03 ( 0.64176E+01/electron) K.S. V_l energy : 0.5548663227E+02 ( 0.23119E+01/electron) K.S. V_nl energy : -0.1596355043E+03 ( -0.66515E+01/electron) K.S. V_Hart energy : 0.4748485375E+02 ( 0.19785E+01/electron) K.S. V_xc energy : -0.3750471700E+02 ( -0.15627E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.6113919009E+00 Fermi energy = 0.5772623E+00 ( 15.708eV) Brillouin zone point: 1 weight= 0.016000 k =< 0.400 0.400 0.400> . =< 0.383 0.383 0.383> orbital energies: 0.6251093E+00 ( 17.010eV) occ=0.000 0.6251067E+00 ( 17.010eV) occ=0.000 0.6251045E+00 ( 17.010eV) occ=0.000 0.5779079E+00 ( 15.726eV) occ=0.340 0.5778994E+00 ( 15.726eV) occ=0.341 0.5778910E+00 ( 15.725eV) occ=0.342 0.5718500E+00 ( 15.561eV) occ=0.995 0.5718489E+00 ( 15.561eV) occ=0.995 0.5272921E+00 ( 14.348eV) occ=1.000 0.5250060E+00 ( 14.286eV) occ=1.000 0.5250000E+00 ( 14.286eV) occ=1.000 0.5249980E+00 ( 14.286eV) occ=1.000 0.5100367E+00 ( 13.879eV) occ=1.000 0.5100314E+00 ( 13.879eV) occ=1.000 0.5100206E+00 ( 13.878eV) occ=1.000 0.5062950E+00 ( 13.777eV) occ=1.000 0.5062842E+00 ( 13.777eV) occ=1.000 0.4965305E+00 ( 13.511eV) occ=1.000 0.4965275E+00 ( 13.511eV) occ=1.000 0.4965228E+00 ( 13.511eV) occ=1.000 0.4150393E+00 ( 11.294eV) occ=1.000 0.4150365E+00 ( 11.294eV) occ=1.000 0.4150353E+00 ( 11.294eV) occ=1.000 0.3974464E+00 ( 10.815eV) occ=1.000 Brillouin zone point: 2 weight= 0.016000 k =< 0.200 0.400 0.400> . =< 0.192 0.383 0.383> orbital energies: 0.6944652E+00 ( 18.898eV) occ=0.000 0.6339050E+00 ( 17.250eV) occ=0.000 0.6338928E+00 ( 17.249eV) occ=0.000 0.5842156E+00 ( 15.897eV) occ=0.001 0.5702543E+00 ( 15.518eV) occ=0.999 0.5690891E+00 ( 15.486eV) occ=1.000 0.5690844E+00 ( 15.486eV) occ=1.000 0.5543847E+00 ( 15.086eV) occ=1.000 0.5241106E+00 ( 14.262eV) occ=1.000 0.5230831E+00 ( 14.234eV) occ=1.000 0.5230802E+00 ( 14.234eV) occ=1.000 0.5145690E+00 ( 14.002eV) occ=1.000 0.5057510E+00 ( 13.762eV) occ=1.000 0.5018985E+00 ( 13.657eV) occ=1.000 0.4969484E+00 ( 13.523eV) occ=1.000 0.4969415E+00 ( 13.523eV) occ=1.000 0.4908398E+00 ( 13.357eV) occ=1.000 0.4831748E+00 ( 13.148eV) occ=1.000 0.4831723E+00 ( 13.148eV) occ=1.000 0.4785233E+00 ( 13.021eV) occ=1.000 0.4368402E+00 ( 11.887eV) occ=1.000 0.4230942E+00 ( 11.513eV) occ=1.000 0.4230924E+00 ( 11.513eV) occ=1.000 0.3832316E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 3 weight= 0.016000 k =< 0.000 0.400 0.400> . =< 0.000 0.383 0.383> orbital energies: 0.7067656E+00 ( 19.232eV) occ=0.000 0.6369952E+00 ( 17.334eV) occ=0.000 0.6369800E+00 ( 17.333eV) occ=0.000 0.5907262E+00 ( 16.075eV) occ=0.000 0.5592996E+00 ( 15.219eV) occ=1.000 0.5523955E+00 ( 15.032eV) occ=1.000 0.5523815E+00 ( 15.031eV) occ=1.000 0.5394266E+00 ( 14.679eV) occ=1.000 0.5394122E+00 ( 14.678eV) occ=1.000 0.5371202E+00 ( 14.616eV) occ=1.000 0.5347052E+00 ( 14.550eV) occ=1.000 0.5304860E+00 ( 14.435eV) occ=1.000 0.5036377E+00 ( 13.705eV) occ=1.000 0.4863382E+00 ( 13.234eV) occ=1.000 0.4863248E+00 ( 13.234eV) occ=1.000 0.4861009E+00 ( 13.228eV) occ=1.000 0.4792678E+00 ( 13.042eV) occ=1.000 0.4727387E+00 ( 12.864eV) occ=1.000 0.4727273E+00 ( 12.864eV) occ=1.000 0.4705830E+00 ( 12.805eV) occ=1.000 0.4521458E+00 ( 12.304eV) occ=1.000 0.4293810E+00 ( 11.684eV) occ=1.000 0.4293779E+00 ( 11.684eV) occ=1.000 0.3765438E+00 ( 10.246eV) occ=1.000 Brillouin zone point: 4 weight= 0.016000 k =< -0.200 0.400 0.400> . =< -0.192 0.383 0.383> orbital energies: 0.6944647E+00 ( 18.897eV) occ=0.000 0.6339051E+00 ( 17.250eV) occ=0.000 0.6338931E+00 ( 17.249eV) occ=0.000 0.5842155E+00 ( 15.897eV) occ=0.001 0.5702538E+00 ( 15.518eV) occ=0.999 0.5690887E+00 ( 15.486eV) occ=1.000 0.5690844E+00 ( 15.486eV) occ=1.000 0.5543847E+00 ( 15.086eV) occ=1.000 0.5241104E+00 ( 14.262eV) occ=1.000 0.5230827E+00 ( 14.234eV) occ=1.000 0.5230790E+00 ( 14.234eV) occ=1.000 0.5145696E+00 ( 14.002eV) occ=1.000 0.5057503E+00 ( 13.762eV) occ=1.000 0.5018976E+00 ( 13.657eV) occ=1.000 0.4969486E+00 ( 13.523eV) occ=1.000 0.4969421E+00 ( 13.523eV) occ=1.000 0.4908405E+00 ( 13.357eV) occ=1.000 0.4831748E+00 ( 13.148eV) occ=1.000 0.4831724E+00 ( 13.148eV) occ=1.000 0.4785235E+00 ( 13.021eV) occ=1.000 0.4368403E+00 ( 11.887eV) occ=1.000 0.4230937E+00 ( 11.513eV) occ=1.000 0.4230932E+00 ( 11.513eV) occ=1.000 0.3832322E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 5 weight= 0.016000 k =< -0.400 0.400 0.400> . =< -0.383 0.383 0.383> orbital energies: 0.6251084E+00 ( 17.010eV) occ=0.000 0.6251069E+00 ( 17.010eV) occ=0.000 0.6251048E+00 ( 17.010eV) occ=0.000 0.5779073E+00 ( 15.726eV) occ=0.340 0.5778991E+00 ( 15.726eV) occ=0.341 0.5778905E+00 ( 15.725eV) occ=0.342 0.5718511E+00 ( 15.561eV) occ=0.995 0.5718479E+00 ( 15.561eV) occ=0.995 0.5272936E+00 ( 14.349eV) occ=1.000 0.5250046E+00 ( 14.286eV) occ=1.000 0.5250020E+00 ( 14.286eV) occ=1.000 0.5249965E+00 ( 14.286eV) occ=1.000 0.5100356E+00 ( 13.879eV) occ=1.000 0.5100301E+00 ( 13.879eV) occ=1.000 0.5100203E+00 ( 13.878eV) occ=1.000 0.5062914E+00 ( 13.777eV) occ=1.000 0.5062876E+00 ( 13.777eV) occ=1.000 0.4965310E+00 ( 13.511eV) occ=1.000 0.4965282E+00 ( 13.511eV) occ=1.000 0.4965240E+00 ( 13.511eV) occ=1.000 0.4150386E+00 ( 11.294eV) occ=1.000 0.4150373E+00 ( 11.294eV) occ=1.000 0.4150350E+00 ( 11.294eV) occ=1.000 0.3974471E+00 ( 10.815eV) occ=1.000 Brillouin zone point: 6 weight= 0.016000 k =< 0.400 0.200 0.400> . =< 0.383 0.192 0.383> orbital energies: 0.6944686E+00 ( 18.898eV) occ=0.000 0.6338992E+00 ( 17.249eV) occ=0.000 0.6338968E+00 ( 17.249eV) occ=0.000 0.5842164E+00 ( 15.897eV) occ=0.001 0.5702543E+00 ( 15.518eV) occ=0.999 0.5690880E+00 ( 15.486eV) occ=1.000 0.5690862E+00 ( 15.486eV) occ=1.000 0.5543844E+00 ( 15.086eV) occ=1.000 0.5241103E+00 ( 14.262eV) occ=1.000 0.5230849E+00 ( 14.234eV) occ=1.000 0.5230815E+00 ( 14.234eV) occ=1.000 0.5145683E+00 ( 14.002eV) occ=1.000 0.5057519E+00 ( 13.762eV) occ=1.000 0.5018989E+00 ( 13.657eV) occ=1.000 0.4969458E+00 ( 13.523eV) occ=1.000 0.4969416E+00 ( 13.523eV) occ=1.000 0.4908396E+00 ( 13.357eV) occ=1.000 0.4831736E+00 ( 13.148eV) occ=1.000 0.4831729E+00 ( 13.148eV) occ=1.000 0.4785239E+00 ( 13.021eV) occ=1.000 0.4368406E+00 ( 11.887eV) occ=1.000 0.4230936E+00 ( 11.513eV) occ=1.000 0.4230920E+00 ( 11.513eV) occ=1.000 0.3832324E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 7 weight= 0.016000 k =< 0.200 0.200 0.400> . =< 0.192 0.192 0.383> orbital energies: 0.7377843E+00 ( 20.076eV) occ=0.000 0.7377816E+00 ( 20.076eV) occ=0.000 0.5944205E+00 ( 16.175eV) occ=0.000 0.5757752E+00 ( 15.668eV) occ=0.812 0.5755528E+00 ( 15.662eV) occ=0.845 0.5755340E+00 ( 15.661eV) occ=0.845 0.5629769E+00 ( 15.320eV) occ=1.000 0.5524027E+00 ( 15.032eV) occ=1.000 0.5383795E+00 ( 14.650eV) occ=1.000 0.5383575E+00 ( 14.650eV) occ=1.000 0.5317505E+00 ( 14.470eV) occ=1.000 0.5185514E+00 ( 14.111eV) occ=1.000 0.5111143E+00 ( 13.908eV) occ=1.000 0.5026383E+00 ( 13.678eV) occ=1.000 0.4948866E+00 ( 13.467eV) occ=1.000 0.4948699E+00 ( 13.466eV) occ=1.000 0.4835590E+00 ( 13.158eV) occ=1.000 0.4674263E+00 ( 12.719eV) occ=1.000 0.4630911E+00 ( 12.601eV) occ=1.000 0.4630753E+00 ( 12.601eV) occ=1.000 0.4482081E+00 ( 12.196eV) occ=1.000 0.4481965E+00 ( 12.196eV) occ=1.000 0.4060329E+00 ( 11.049eV) occ=1.000 0.3450947E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 8 weight= 0.016000 k =< 0.000 0.200 0.400> . =< 0.000 0.192 0.383> orbital energies: 0.8182463E+00 ( 22.266eV) occ=0.000 0.7303135E+00 ( 19.873eV) occ=0.000 0.5891069E+00 ( 16.031eV) occ=0.000 0.5745320E+00 ( 15.634eV) occ=0.938 0.5741344E+00 ( 15.623eV) occ=0.957 0.5648687E+00 ( 15.371eV) occ=1.000 0.5538025E+00 ( 15.070eV) occ=1.000 0.5510999E+00 ( 14.996eV) occ=1.000 0.5495078E+00 ( 14.953eV) occ=1.000 0.5466911E+00 ( 14.876eV) occ=1.000 0.5370151E+00 ( 14.613eV) occ=1.000 0.5280739E+00 ( 14.370eV) occ=1.000 0.5131591E+00 ( 13.964eV) occ=1.000 0.5069818E+00 ( 13.796eV) occ=1.000 0.4949568E+00 ( 13.469eV) occ=1.000 0.4865606E+00 ( 13.240eV) occ=1.000 0.4804706E+00 ( 13.074eV) occ=1.000 0.4654522E+00 ( 12.666eV) occ=1.000 0.4619165E+00 ( 12.569eV) occ=1.000 0.4598962E+00 ( 12.515eV) occ=1.000 0.4512781E+00 ( 12.280eV) occ=1.000 0.4471180E+00 ( 12.167eV) occ=1.000 0.3968577E+00 ( 10.799eV) occ=1.000 0.3298773E+00 ( 8.976eV) occ=1.000 Brillouin zone point: 9 weight= 0.016000 k =< -0.200 0.200 0.400> . =< -0.192 0.192 0.383> orbital energies: 0.7377841E+00 ( 20.076eV) occ=0.000 0.7377810E+00 ( 20.076eV) occ=0.000 0.5944217E+00 ( 16.175eV) occ=0.000 0.5757750E+00 ( 15.668eV) occ=0.812 0.5755517E+00 ( 15.662eV) occ=0.845 0.5755331E+00 ( 15.661eV) occ=0.845 0.5629765E+00 ( 15.319eV) occ=1.000 0.5524036E+00 ( 15.032eV) occ=1.000 0.5383792E+00 ( 14.650eV) occ=1.000 0.5383570E+00 ( 14.650eV) occ=1.000 0.5317490E+00 ( 14.470eV) occ=1.000 0.5185482E+00 ( 14.111eV) occ=1.000 0.5111168E+00 ( 13.908eV) occ=1.000 0.5026394E+00 ( 13.678eV) occ=1.000 0.4948861E+00 ( 13.467eV) occ=1.000 0.4948692E+00 ( 13.466eV) occ=1.000 0.4835592E+00 ( 13.158eV) occ=1.000 0.4674267E+00 ( 12.719eV) occ=1.000 0.4630910E+00 ( 12.601eV) occ=1.000 0.4630752E+00 ( 12.601eV) occ=1.000 0.4482087E+00 ( 12.196eV) occ=1.000 0.4481972E+00 ( 12.196eV) occ=1.000 0.4060344E+00 ( 11.049eV) occ=1.000 0.3450949E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 10 weight= 0.016000 k =< -0.400 0.200 0.400> . =< -0.383 0.192 0.383> orbital energies: 0.6944648E+00 ( 18.897eV) occ=0.000 0.6339009E+00 ( 17.249eV) occ=0.000 0.6338993E+00 ( 17.249eV) occ=0.000 0.5842155E+00 ( 15.897eV) occ=0.001 0.5702539E+00 ( 15.518eV) occ=0.999 0.5690869E+00 ( 15.486eV) occ=1.000 0.5690860E+00 ( 15.486eV) occ=1.000 0.5543849E+00 ( 15.086eV) occ=1.000 0.5241112E+00 ( 14.262eV) occ=1.000 0.5230827E+00 ( 14.234eV) occ=1.000 0.5230788E+00 ( 14.234eV) occ=1.000 0.5145709E+00 ( 14.002eV) occ=1.000 0.5057490E+00 ( 13.762eV) occ=1.000 0.5018968E+00 ( 13.657eV) occ=1.000 0.4969472E+00 ( 13.523eV) occ=1.000 0.4969433E+00 ( 13.523eV) occ=1.000 0.4908405E+00 ( 13.357eV) occ=1.000 0.4831743E+00 ( 13.148eV) occ=1.000 0.4831734E+00 ( 13.148eV) occ=1.000 0.4785233E+00 ( 13.021eV) occ=1.000 0.4368401E+00 ( 11.887eV) occ=1.000 0.4230943E+00 ( 11.513eV) occ=1.000 0.4230935E+00 ( 11.513eV) occ=1.000 0.3832324E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 11 weight= 0.016000 k =< 0.400 0.000 0.400> . =< 0.383 0.000 0.383> orbital energies: 0.7067700E+00 ( 19.232eV) occ=0.000 0.6369879E+00 ( 17.333eV) occ=0.000 0.6369857E+00 ( 17.333eV) occ=0.000 0.5907270E+00 ( 16.075eV) occ=0.000 0.5592998E+00 ( 15.219eV) occ=1.000 0.5523899E+00 ( 15.031eV) occ=1.000 0.5523883E+00 ( 15.031eV) occ=1.000 0.5394212E+00 ( 14.679eV) occ=1.000 0.5394196E+00 ( 14.678eV) occ=1.000 0.5371191E+00 ( 14.616eV) occ=1.000 0.5347051E+00 ( 14.550eV) occ=1.000 0.5304853E+00 ( 14.435eV) occ=1.000 0.5036384E+00 ( 13.705eV) occ=1.000 0.4863320E+00 ( 13.234eV) occ=1.000 0.4863290E+00 ( 13.234eV) occ=1.000 0.4860996E+00 ( 13.228eV) occ=1.000 0.4792675E+00 ( 13.042eV) occ=1.000 0.4727336E+00 ( 12.864eV) occ=1.000 0.4727321E+00 ( 12.864eV) occ=1.000 0.4705838E+00 ( 12.805eV) occ=1.000 0.4521473E+00 ( 12.304eV) occ=1.000 0.4293796E+00 ( 11.684eV) occ=1.000 0.4293782E+00 ( 11.684eV) occ=1.000 0.3765455E+00 ( 10.246eV) occ=1.000 Brillouin zone point: 12 weight= 0.016000 k =< 0.200 0.000 0.400> . =< 0.192 0.000 0.383> orbital energies: 0.8183101E+00 ( 22.268eV) occ=0.000 0.7303135E+00 ( 19.873eV) occ=0.000 0.5891066E+00 ( 16.031eV) occ=0.000 0.5745321E+00 ( 15.634eV) occ=0.938 0.5741345E+00 ( 15.623eV) occ=0.957 0.5648683E+00 ( 15.371eV) occ=1.000 0.5538029E+00 ( 15.070eV) occ=1.000 0.5511004E+00 ( 14.996eV) occ=1.000 0.5495083E+00 ( 14.953eV) occ=1.000 0.5466904E+00 ( 14.876eV) occ=1.000 0.5370150E+00 ( 14.613eV) occ=1.000 0.5280741E+00 ( 14.370eV) occ=1.000 0.5131593E+00 ( 13.964eV) occ=1.000 0.5069809E+00 ( 13.796eV) occ=1.000 0.4949557E+00 ( 13.469eV) occ=1.000 0.4865603E+00 ( 13.240eV) occ=1.000 0.4804706E+00 ( 13.074eV) occ=1.000 0.4654521E+00 ( 12.666eV) occ=1.000 0.4619165E+00 ( 12.569eV) occ=1.000 0.4598972E+00 ( 12.515eV) occ=1.000 0.4512784E+00 ( 12.280eV) occ=1.000 0.4471180E+00 ( 12.167eV) occ=1.000 0.3968573E+00 ( 10.799eV) occ=1.000 0.3298782E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 13 weight= 0.016000 k =< 0.000 0.000 0.400> . =< 0.000 0.000 0.383> orbital energies: 0.8283082E+00 ( 22.540eV) occ=0.000 0.8283045E+00 ( 22.539eV) occ=0.000 0.5846708E+00 ( 15.910eV) occ=0.001 0.5846434E+00 ( 15.909eV) occ=0.001 0.5672701E+00 ( 15.436eV) occ=1.000 0.5584624E+00 ( 15.197eV) occ=1.000 0.5511270E+00 ( 14.997eV) occ=1.000 0.5511255E+00 ( 14.997eV) occ=1.000 0.5496098E+00 ( 14.956eV) occ=1.000 0.5495879E+00 ( 14.955eV) occ=1.000 0.5297652E+00 ( 14.416eV) occ=1.000 0.5274757E+00 ( 14.353eV) occ=1.000 0.5274732E+00 ( 14.353eV) occ=1.000 0.5272886E+00 ( 14.348eV) occ=1.000 0.4974610E+00 ( 13.537eV) occ=1.000 0.4974604E+00 ( 13.537eV) occ=1.000 0.4796384E+00 ( 13.052eV) occ=1.000 0.4624442E+00 ( 12.584eV) occ=1.000 0.4624438E+00 ( 12.584eV) occ=1.000 0.4579776E+00 ( 12.462eV) occ=1.000 0.4427462E+00 ( 12.048eV) occ=1.000 0.4427283E+00 ( 12.047eV) occ=1.000 0.3828316E+00 ( 10.417eV) occ=1.000 0.3122987E+00 ( 8.498eV) occ=1.000 Brillouin zone point: 14 weight= 0.016000 k =< -0.200 0.000 0.400> . =< -0.192 0.000 0.383> orbital energies: 0.8601457E+00 ( 23.406eV) occ=0.000 0.7303165E+00 ( 19.873eV) occ=0.000 0.5891072E+00 ( 16.031eV) occ=0.000 0.5745322E+00 ( 15.634eV) occ=0.938 0.5741343E+00 ( 15.623eV) occ=0.957 0.5648687E+00 ( 15.371eV) occ=1.000 0.5538025E+00 ( 15.070eV) occ=1.000 0.5511001E+00 ( 14.996eV) occ=1.000 0.5495078E+00 ( 14.953eV) occ=1.000 0.5466914E+00 ( 14.876eV) occ=1.000 0.5370156E+00 ( 14.613eV) occ=1.000 0.5280748E+00 ( 14.370eV) occ=1.000 0.5131579E+00 ( 13.964eV) occ=1.000 0.5069817E+00 ( 13.796eV) occ=1.000 0.4949562E+00 ( 13.469eV) occ=1.000 0.4865612E+00 ( 13.240eV) occ=1.000 0.4804705E+00 ( 13.074eV) occ=1.000 0.4654518E+00 ( 12.666eV) occ=1.000 0.4619163E+00 ( 12.569eV) occ=1.000 0.4598962E+00 ( 12.515eV) occ=1.000 0.4512779E+00 ( 12.280eV) occ=1.000 0.4471184E+00 ( 12.167eV) occ=1.000 0.3968580E+00 ( 10.799eV) occ=1.000 0.3298773E+00 ( 8.976eV) occ=1.000 Brillouin zone point: 15 weight= 0.016000 k =< 0.400 0.000 -0.400> . =< 0.383 0.000 -0.383> orbital energies: 0.7067663E+00 ( 19.232eV) occ=0.000 0.6369899E+00 ( 17.334eV) occ=0.000 0.6369878E+00 ( 17.333eV) occ=0.000 0.5907263E+00 ( 16.075eV) occ=0.000 0.5593000E+00 ( 15.219eV) occ=1.000 0.5523895E+00 ( 15.031eV) occ=1.000 0.5523878E+00 ( 15.031eV) occ=1.000 0.5394201E+00 ( 14.678eV) occ=1.000 0.5394186E+00 ( 14.678eV) occ=1.000 0.5371206E+00 ( 14.616eV) occ=1.000 0.5347059E+00 ( 14.550eV) occ=1.000 0.5304866E+00 ( 14.435eV) occ=1.000 0.5036367E+00 ( 13.705eV) occ=1.000 0.4863331E+00 ( 13.234eV) occ=1.000 0.4863301E+00 ( 13.234eV) occ=1.000 0.4861003E+00 ( 13.228eV) occ=1.000 0.4792676E+00 ( 13.042eV) occ=1.000 0.4727332E+00 ( 12.864eV) occ=1.000 0.4727318E+00 ( 12.864eV) occ=1.000 0.4705828E+00 ( 12.805eV) occ=1.000 0.4521457E+00 ( 12.304eV) occ=1.000 0.4293810E+00 ( 11.684eV) occ=1.000 0.4293797E+00 ( 11.684eV) occ=1.000 0.3765439E+00 ( 10.246eV) occ=1.000 Brillouin zone point: 16 weight= 0.016000 k =< 0.400 -0.200 0.400> . =< 0.383 -0.192 0.383> orbital energies: 0.6944676E+00 ( 18.898eV) occ=0.000 0.6338994E+00 ( 17.249eV) occ=0.000 0.6338976E+00 ( 17.249eV) occ=0.000 0.5842160E+00 ( 15.897eV) occ=0.001 0.5702533E+00 ( 15.518eV) occ=0.999 0.5690872E+00 ( 15.486eV) occ=1.000 0.5690861E+00 ( 15.486eV) occ=1.000 0.5543842E+00 ( 15.086eV) occ=1.000 0.5241097E+00 ( 14.262eV) occ=1.000 0.5230831E+00 ( 14.234eV) occ=1.000 0.5230792E+00 ( 14.234eV) occ=1.000 0.5145698E+00 ( 14.002eV) occ=1.000 0.5057503E+00 ( 13.762eV) occ=1.000 0.5018968E+00 ( 13.657eV) occ=1.000 0.4969466E+00 ( 13.523eV) occ=1.000 0.4969427E+00 ( 13.523eV) occ=1.000 0.4908412E+00 ( 13.357eV) occ=1.000 0.4831737E+00 ( 13.148eV) occ=1.000 0.4831733E+00 ( 13.148eV) occ=1.000 0.4785244E+00 ( 13.021eV) occ=1.000 0.4368410E+00 ( 11.887eV) occ=1.000 0.4230936E+00 ( 11.513eV) occ=1.000 0.4230927E+00 ( 11.513eV) occ=1.000 0.3832339E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 17 weight= 0.016000 k =< 0.200 -0.200 0.400> . =< 0.192 -0.192 0.383> orbital energies: 0.7377828E+00 ( 20.076eV) occ=0.000 0.7377805E+00 ( 20.076eV) occ=0.000 0.5944215E+00 ( 16.175eV) occ=0.000 0.5757747E+00 ( 15.668eV) occ=0.812 0.5755516E+00 ( 15.662eV) occ=0.845 0.5755329E+00 ( 15.661eV) occ=0.845 0.5629762E+00 ( 15.319eV) occ=1.000 0.5524027E+00 ( 15.032eV) occ=1.000 0.5383788E+00 ( 14.650eV) occ=1.000 0.5383566E+00 ( 14.650eV) occ=1.000 0.5317484E+00 ( 14.470eV) occ=1.000 0.5185493E+00 ( 14.111eV) occ=1.000 0.5111164E+00 ( 13.908eV) occ=1.000 0.5026395E+00 ( 13.678eV) occ=1.000 0.4948855E+00 ( 13.467eV) occ=1.000 0.4948686E+00 ( 13.466eV) occ=1.000 0.4835598E+00 ( 13.158eV) occ=1.000 0.4674265E+00 ( 12.719eV) occ=1.000 0.4630913E+00 ( 12.601eV) occ=1.000 0.4630755E+00 ( 12.601eV) occ=1.000 0.4482091E+00 ( 12.196eV) occ=1.000 0.4481976E+00 ( 12.196eV) occ=1.000 0.4060336E+00 ( 11.049eV) occ=1.000 0.3450961E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 18 weight= 0.016000 k =< 0.000 -0.200 0.400> . =< 0.000 -0.192 0.383> orbital energies: 0.8601500E+00 ( 23.406eV) occ=0.000 0.7303117E+00 ( 19.873eV) occ=0.000 0.5891064E+00 ( 16.031eV) occ=0.000 0.5745319E+00 ( 15.634eV) occ=0.938 0.5741345E+00 ( 15.623eV) occ=0.957 0.5648687E+00 ( 15.371eV) occ=1.000 0.5538027E+00 ( 15.070eV) occ=1.000 0.5511001E+00 ( 14.996eV) occ=1.000 0.5495080E+00 ( 14.953eV) occ=1.000 0.5466906E+00 ( 14.876eV) occ=1.000 0.5370148E+00 ( 14.613eV) occ=1.000 0.5280735E+00 ( 14.370eV) occ=1.000 0.5131597E+00 ( 13.964eV) occ=1.000 0.5069815E+00 ( 13.796eV) occ=1.000 0.4949565E+00 ( 13.469eV) occ=1.000 0.4865602E+00 ( 13.240eV) occ=1.000 0.4804707E+00 ( 13.074eV) occ=1.000 0.4654524E+00 ( 12.666eV) occ=1.000 0.4619166E+00 ( 12.569eV) occ=1.000 0.4598967E+00 ( 12.515eV) occ=1.000 0.4512783E+00 ( 12.280eV) occ=1.000 0.4471178E+00 ( 12.167eV) occ=1.000 0.3968573E+00 ( 10.799eV) occ=1.000 0.3298778E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 19 weight= 0.016000 k =< 0.200 0.200 -0.400> . =< 0.192 0.192 -0.383> orbital energies: 0.7377855E+00 ( 20.076eV) occ=0.000 0.7377807E+00 ( 20.076eV) occ=0.000 0.5944205E+00 ( 16.175eV) occ=0.000 0.5757751E+00 ( 15.668eV) occ=0.812 0.5755528E+00 ( 15.662eV) occ=0.845 0.5755340E+00 ( 15.661eV) occ=0.845 0.5629772E+00 ( 15.320eV) occ=1.000 0.5524030E+00 ( 15.032eV) occ=1.000 0.5383797E+00 ( 14.650eV) occ=1.000 0.5383576E+00 ( 14.650eV) occ=1.000 0.5317509E+00 ( 14.470eV) occ=1.000 0.5185509E+00 ( 14.111eV) occ=1.000 0.5111144E+00 ( 13.908eV) occ=1.000 0.5026384E+00 ( 13.678eV) occ=1.000 0.4948868E+00 ( 13.467eV) occ=1.000 0.4948701E+00 ( 13.466eV) occ=1.000 0.4835589E+00 ( 13.158eV) occ=1.000 0.4674263E+00 ( 12.719eV) occ=1.000 0.4630911E+00 ( 12.601eV) occ=1.000 0.4630753E+00 ( 12.601eV) occ=1.000 0.4482078E+00 ( 12.196eV) occ=1.000 0.4481962E+00 ( 12.196eV) occ=1.000 0.4060332E+00 ( 11.049eV) occ=1.000 0.3450943E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 20 weight= 0.016000 k =< 0.400 0.200 -0.400> . =< 0.383 0.192 -0.383> orbital energies: 0.6944655E+00 ( 18.898eV) occ=0.000 0.6339011E+00 ( 17.249eV) occ=0.000 0.6338985E+00 ( 17.249eV) occ=0.000 0.5842158E+00 ( 15.897eV) occ=0.001 0.5702544E+00 ( 15.518eV) occ=0.999 0.5690878E+00 ( 15.486eV) occ=1.000 0.5690856E+00 ( 15.486eV) occ=1.000 0.5543851E+00 ( 15.086eV) occ=1.000 0.5241117E+00 ( 14.262eV) occ=1.000 0.5230838E+00 ( 14.234eV) occ=1.000 0.5230804E+00 ( 14.234eV) occ=1.000 0.5145699E+00 ( 14.002eV) occ=1.000 0.5057499E+00 ( 13.762eV) occ=1.000 0.5018980E+00 ( 13.657eV) occ=1.000 0.4969468E+00 ( 13.523eV) occ=1.000 0.4969425E+00 ( 13.523eV) occ=1.000 0.4908395E+00 ( 13.357eV) occ=1.000 0.4831743E+00 ( 13.148eV) occ=1.000 0.4831732E+00 ( 13.148eV) occ=1.000 0.4785230E+00 ( 13.021eV) occ=1.000 0.4368399E+00 ( 11.887eV) occ=1.000 0.4230945E+00 ( 11.513eV) occ=1.000 0.4230927E+00 ( 11.513eV) occ=1.000 0.3832314E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 21 weight= 0.016000 k =< 0.400 -0.400 0.400> . =< 0.383 -0.383 0.383> orbital energies: 0.6251073E+00 ( 17.010eV) occ=0.000 0.6251069E+00 ( 17.010eV) occ=0.000 0.6251053E+00 ( 17.010eV) occ=0.000 0.5779067E+00 ( 15.726eV) occ=0.341 0.5778984E+00 ( 15.726eV) occ=0.341 0.5778899E+00 ( 15.725eV) occ=0.342 0.5718508E+00 ( 15.561eV) occ=0.995 0.5718484E+00 ( 15.561eV) occ=0.995 0.5272959E+00 ( 14.349eV) occ=1.000 0.5250042E+00 ( 14.286eV) occ=1.000 0.5250010E+00 ( 14.286eV) occ=1.000 0.5249966E+00 ( 14.286eV) occ=1.000 0.5100345E+00 ( 13.879eV) occ=1.000 0.5100289E+00 ( 13.879eV) occ=1.000 0.5100188E+00 ( 13.878eV) occ=1.000 0.5062921E+00 ( 13.777eV) occ=1.000 0.5062866E+00 ( 13.777eV) occ=1.000 0.4965323E+00 ( 13.511eV) occ=1.000 0.4965294E+00 ( 13.511eV) occ=1.000 0.4965251E+00 ( 13.511eV) occ=1.000 0.4150385E+00 ( 11.294eV) occ=1.000 0.4150370E+00 ( 11.294eV) occ=1.000 0.4150351E+00 ( 11.294eV) occ=1.000 0.3974481E+00 ( 10.815eV) occ=1.000 Brillouin zone point: 22 weight= 0.016000 k =< 0.200 -0.400 0.400> . =< 0.192 -0.383 0.383> orbital energies: 0.6944662E+00 ( 18.898eV) occ=0.000 0.6339041E+00 ( 17.250eV) occ=0.000 0.6338923E+00 ( 17.249eV) occ=0.000 0.5842158E+00 ( 15.897eV) occ=0.001 0.5702533E+00 ( 15.518eV) occ=0.999 0.5690888E+00 ( 15.486eV) occ=1.000 0.5690843E+00 ( 15.486eV) occ=1.000 0.5543841E+00 ( 15.086eV) occ=1.000 0.5241093E+00 ( 14.262eV) occ=1.000 0.5230821E+00 ( 14.234eV) occ=1.000 0.5230787E+00 ( 14.234eV) occ=1.000 0.5145695E+00 ( 14.002eV) occ=1.000 0.5057505E+00 ( 13.762eV) occ=1.000 0.5018971E+00 ( 13.657eV) occ=1.000 0.4969488E+00 ( 13.523eV) occ=1.000 0.4969420E+00 ( 13.523eV) occ=1.000 0.4908413E+00 ( 13.357eV) occ=1.000 0.4831745E+00 ( 13.148eV) occ=1.000 0.4831724E+00 ( 13.148eV) occ=1.000 0.4785242E+00 ( 13.021eV) occ=1.000 0.4368409E+00 ( 11.887eV) occ=1.000 0.4230936E+00 ( 11.513eV) occ=1.000 0.4230928E+00 ( 11.513eV) occ=1.000 0.3832335E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 23 weight= 0.016000 k =< 0.000 0.400 -0.400> . =< 0.000 0.383 -0.383> orbital energies: 0.7067679E+00 ( 19.232eV) occ=0.000 0.6369939E+00 ( 17.334eV) occ=0.000 0.6369788E+00 ( 17.333eV) occ=0.000 0.5907268E+00 ( 16.075eV) occ=0.000 0.5592994E+00 ( 15.219eV) occ=1.000 0.5523958E+00 ( 15.032eV) occ=1.000 0.5523816E+00 ( 15.031eV) occ=1.000 0.5394271E+00 ( 14.679eV) occ=1.000 0.5394128E+00 ( 14.678eV) occ=1.000 0.5371194E+00 ( 14.616eV) occ=1.000 0.5347047E+00 ( 14.550eV) occ=1.000 0.5304852E+00 ( 14.435eV) occ=1.000 0.5036385E+00 ( 13.705eV) occ=1.000 0.4863378E+00 ( 13.234eV) occ=1.000 0.4863242E+00 ( 13.234eV) occ=1.000 0.4861006E+00 ( 13.228eV) occ=1.000 0.4792678E+00 ( 13.042eV) occ=1.000 0.4727388E+00 ( 12.864eV) occ=1.000 0.4727276E+00 ( 12.864eV) occ=1.000 0.4705835E+00 ( 12.805eV) occ=1.000 0.4521467E+00 ( 12.304eV) occ=1.000 0.4293802E+00 ( 11.684eV) occ=1.000 0.4293771E+00 ( 11.684eV) occ=1.000 0.3765446E+00 ( 10.246eV) occ=1.000 Brillouin zone point: 24 weight= 0.016000 k =< 0.200 0.400 -0.400> . =< 0.192 0.383 -0.383> orbital energies: 0.6944675E+00 ( 18.898eV) occ=0.000 0.6339036E+00 ( 17.250eV) occ=0.000 0.6338917E+00 ( 17.249eV) occ=0.000 0.5842163E+00 ( 15.897eV) occ=0.001 0.5702544E+00 ( 15.518eV) occ=0.999 0.5690894E+00 ( 15.486eV) occ=1.000 0.5690847E+00 ( 15.486eV) occ=1.000 0.5543845E+00 ( 15.086eV) occ=1.000 0.5241101E+00 ( 14.262eV) occ=1.000 0.5230846E+00 ( 14.234eV) occ=1.000 0.5230813E+00 ( 14.234eV) occ=1.000 0.5145676E+00 ( 14.002eV) occ=1.000 0.5057523E+00 ( 13.762eV) occ=1.000 0.5018995E+00 ( 13.657eV) occ=1.000 0.4969477E+00 ( 13.523eV) occ=1.000 0.4969407E+00 ( 13.523eV) occ=1.000 0.4908394E+00 ( 13.357eV) occ=1.000 0.4831744E+00 ( 13.148eV) occ=1.000 0.4831722E+00 ( 13.148eV) occ=1.000 0.4785236E+00 ( 13.021eV) occ=1.000 0.4368404E+00 ( 11.887eV) occ=1.000 0.4230934E+00 ( 11.513eV) occ=1.000 0.4230921E+00 ( 11.513eV) occ=1.000 0.3832317E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 25 weight= 0.016000 k =< 0.400 0.400 -0.400> . =< 0.383 0.383 -0.383> orbital energies: 0.6251092E+00 ( 17.010eV) occ=0.000 0.6251066E+00 ( 17.010eV) occ=0.000 0.6251048E+00 ( 17.010eV) occ=0.000 0.5779080E+00 ( 15.726eV) occ=0.340 0.5778995E+00 ( 15.726eV) occ=0.341 0.5778910E+00 ( 15.725eV) occ=0.342 0.5718500E+00 ( 15.561eV) occ=0.995 0.5718491E+00 ( 15.561eV) occ=0.995 0.5272915E+00 ( 14.348eV) occ=1.000 0.5250059E+00 ( 14.286eV) occ=1.000 0.5250006E+00 ( 14.286eV) occ=1.000 0.5249979E+00 ( 14.286eV) occ=1.000 0.5100374E+00 ( 13.879eV) occ=1.000 0.5100316E+00 ( 13.879eV) occ=1.000 0.5100211E+00 ( 13.878eV) occ=1.000 0.5062948E+00 ( 13.777eV) occ=1.000 0.5062843E+00 ( 13.777eV) occ=1.000 0.4965301E+00 ( 13.511eV) occ=1.000 0.4965271E+00 ( 13.511eV) occ=1.000 0.4965225E+00 ( 13.511eV) occ=1.000 0.4150393E+00 ( 11.294eV) occ=1.000 0.4150365E+00 ( 11.294eV) occ=1.000 0.4150354E+00 ( 11.294eV) occ=1.000 0.3974460E+00 ( 10.815eV) occ=1.000 Brillouin zone point: 26 weight= 0.016000 k =< 0.400 0.400 0.200> . =< 0.383 0.383 0.192> orbital energies: 0.6944676E+00 ( 18.898eV) occ=0.000 0.6339126E+00 ( 17.250eV) occ=0.000 0.6338976E+00 ( 17.249eV) occ=0.000 0.5842164E+00 ( 15.897eV) occ=0.001 0.5702538E+00 ( 15.518eV) occ=0.999 0.5690899E+00 ( 15.486eV) occ=1.000 0.5690827E+00 ( 15.486eV) occ=1.000 0.5543857E+00 ( 15.086eV) occ=1.000 0.5241152E+00 ( 14.262eV) occ=1.000 0.5230830E+00 ( 14.234eV) occ=1.000 0.5230822E+00 ( 14.234eV) occ=1.000 0.5145756E+00 ( 14.002eV) occ=1.000 0.5057449E+00 ( 13.762eV) occ=1.000 0.5018939E+00 ( 13.657eV) occ=1.000 0.4969465E+00 ( 13.523eV) occ=1.000 0.4969400E+00 ( 13.523eV) occ=1.000 0.4908393E+00 ( 13.357eV) occ=1.000 0.4831750E+00 ( 13.148eV) occ=1.000 0.4831742E+00 ( 13.148eV) occ=1.000 0.4785229E+00 ( 13.021eV) occ=1.000 0.4368396E+00 ( 11.887eV) occ=1.000 0.4230956E+00 ( 11.513eV) occ=1.000 0.4230953E+00 ( 11.513eV) occ=1.000 0.3832331E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 27 weight= 0.016000 k =< 0.200 0.400 0.200> . =< 0.192 0.383 0.192> orbital energies: 0.7377880E+00 ( 20.076eV) occ=0.000 0.7377742E+00 ( 20.076eV) occ=0.000 0.5944239E+00 ( 16.175eV) occ=0.000 0.5757756E+00 ( 15.668eV) occ=0.812 0.5755424E+00 ( 15.661eV) occ=0.845 0.5755406E+00 ( 15.661eV) occ=0.845 0.5629758E+00 ( 15.319eV) occ=1.000 0.5524042E+00 ( 15.032eV) occ=1.000 0.5383709E+00 ( 14.650eV) occ=1.000 0.5383684E+00 ( 14.650eV) occ=1.000 0.5317457E+00 ( 14.470eV) occ=1.000 0.5185438E+00 ( 14.110eV) occ=1.000 0.5111207E+00 ( 13.908eV) occ=1.000 0.5026444E+00 ( 13.678eV) occ=1.000 0.4948776E+00 ( 13.466eV) occ=1.000 0.4948736E+00 ( 13.466eV) occ=1.000 0.4835602E+00 ( 13.158eV) occ=1.000 0.4674270E+00 ( 12.719eV) occ=1.000 0.4630849E+00 ( 12.601eV) occ=1.000 0.4630833E+00 ( 12.601eV) occ=1.000 0.4482029E+00 ( 12.196eV) occ=1.000 0.4482015E+00 ( 12.196eV) occ=1.000 0.4060380E+00 ( 11.049eV) occ=1.000 0.3450966E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 28 weight= 0.016000 k =< 0.000 0.400 0.200> . =< 0.000 0.383 0.192> orbital energies: 0.8601545E+00 ( 23.406eV) occ=0.000 0.7303058E+00 ( 19.873eV) occ=0.000 0.5891075E+00 ( 16.031eV) occ=0.000 0.5745299E+00 ( 15.634eV) occ=0.938 0.5741331E+00 ( 15.623eV) occ=0.957 0.5648677E+00 ( 15.371eV) occ=1.000 0.5538011E+00 ( 15.070eV) occ=1.000 0.5510982E+00 ( 14.996eV) occ=1.000 0.5495077E+00 ( 14.953eV) occ=1.000 0.5466914E+00 ( 14.876eV) occ=1.000 0.5370135E+00 ( 14.613eV) occ=1.000 0.5280708E+00 ( 14.370eV) occ=1.000 0.5131623E+00 ( 13.964eV) occ=1.000 0.5069867E+00 ( 13.796eV) occ=1.000 0.4949571E+00 ( 13.469eV) occ=1.000 0.4865573E+00 ( 13.240eV) occ=1.000 0.4804731E+00 ( 13.074eV) occ=1.000 0.4654523E+00 ( 12.666eV) occ=1.000 0.4619177E+00 ( 12.570eV) occ=1.000 0.4598950E+00 ( 12.514eV) occ=1.000 0.4512792E+00 ( 12.280eV) occ=1.000 0.4471192E+00 ( 12.167eV) occ=1.000 0.3968617E+00 ( 10.799eV) occ=1.000 0.3298801E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 29 weight= 0.016000 k =< -0.200 0.400 0.200> . =< -0.192 0.383 0.192> orbital energies: 0.7377837E+00 ( 20.076eV) occ=0.000 0.7377771E+00 ( 20.076eV) occ=0.000 0.5944232E+00 ( 16.175eV) occ=0.000 0.5757754E+00 ( 15.668eV) occ=0.812 0.5755426E+00 ( 15.661eV) occ=0.845 0.5755409E+00 ( 15.661eV) occ=0.845 0.5629756E+00 ( 15.319eV) occ=1.000 0.5524029E+00 ( 15.032eV) occ=1.000 0.5383706E+00 ( 14.650eV) occ=1.000 0.5383684E+00 ( 14.650eV) occ=1.000 0.5317458E+00 ( 14.470eV) occ=1.000 0.5185465E+00 ( 14.110eV) occ=1.000 0.5111192E+00 ( 13.908eV) occ=1.000 0.5026439E+00 ( 13.678eV) occ=1.000 0.4948764E+00 ( 13.466eV) occ=1.000 0.4948741E+00 ( 13.466eV) occ=1.000 0.4835606E+00 ( 13.158eV) occ=1.000 0.4674266E+00 ( 12.719eV) occ=1.000 0.4630857E+00 ( 12.601eV) occ=1.000 0.4630834E+00 ( 12.601eV) occ=1.000 0.4482027E+00 ( 12.196eV) occ=1.000 0.4482019E+00 ( 12.196eV) occ=1.000 0.4060364E+00 ( 11.049eV) occ=1.000 0.3450979E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 30 weight= 0.016000 k =< -0.400 0.400 0.200> . =< -0.383 0.383 0.192> orbital energies: 0.6944744E+00 ( 18.898eV) occ=0.000 0.6339086E+00 ( 17.250eV) occ=0.000 0.6338937E+00 ( 17.249eV) occ=0.000 0.5842180E+00 ( 15.898eV) occ=0.001 0.5702534E+00 ( 15.518eV) occ=0.999 0.5690906E+00 ( 15.486eV) occ=1.000 0.5690834E+00 ( 15.486eV) occ=1.000 0.5543843E+00 ( 15.086eV) occ=1.000 0.5241125E+00 ( 14.262eV) occ=1.000 0.5230855E+00 ( 14.234eV) occ=1.000 0.5230847E+00 ( 14.234eV) occ=1.000 0.5145720E+00 ( 14.002eV) occ=1.000 0.5057487E+00 ( 13.762eV) occ=1.000 0.5018956E+00 ( 13.657eV) occ=1.000 0.4969448E+00 ( 13.523eV) occ=1.000 0.4969380E+00 ( 13.522eV) occ=1.000 0.4908395E+00 ( 13.357eV) occ=1.000 0.4831739E+00 ( 13.148eV) occ=1.000 0.4831734E+00 ( 13.148eV) occ=1.000 0.4785247E+00 ( 13.021eV) occ=1.000 0.4368411E+00 ( 11.887eV) occ=1.000 0.4230938E+00 ( 11.513eV) occ=1.000 0.4230934E+00 ( 11.513eV) occ=1.000 0.3832351E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 31 weight= 0.016000 k =< 0.400 0.200 0.200> . =< 0.383 0.192 0.192> orbital energies: 0.7377884E+00 ( 20.076eV) occ=0.000 0.7377731E+00 ( 20.076eV) occ=0.000 0.5944237E+00 ( 16.175eV) occ=0.000 0.5757756E+00 ( 15.668eV) occ=0.812 0.5755498E+00 ( 15.662eV) occ=0.845 0.5755338E+00 ( 15.661eV) occ=0.846 0.5629757E+00 ( 15.319eV) occ=1.000 0.5524037E+00 ( 15.032eV) occ=1.000 0.5383780E+00 ( 14.650eV) occ=1.000 0.5383619E+00 ( 14.650eV) occ=1.000 0.5317454E+00 ( 14.470eV) occ=1.000 0.5185444E+00 ( 14.110eV) occ=1.000 0.5111205E+00 ( 13.908eV) occ=1.000 0.5026449E+00 ( 13.678eV) occ=1.000 0.4948814E+00 ( 13.467eV) occ=1.000 0.4948689E+00 ( 13.466eV) occ=1.000 0.4835606E+00 ( 13.158eV) occ=1.000 0.4674270E+00 ( 12.719eV) occ=1.000 0.4630913E+00 ( 12.601eV) occ=1.000 0.4630775E+00 ( 12.601eV) occ=1.000 0.4482065E+00 ( 12.196eV) occ=1.000 0.4481974E+00 ( 12.196eV) occ=1.000 0.4060379E+00 ( 11.049eV) occ=1.000 0.3450973E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 32 weight= 0.016000 k =< 0.200 0.200 0.200> . =< 0.192 0.192 0.192> orbital energies: 0.6836423E+00 ( 18.603eV) occ=0.000 0.6836392E+00 ( 18.603eV) occ=0.000 0.6836272E+00 ( 18.603eV) occ=0.000 0.5803870E+00 ( 15.793eV) occ=0.041 0.5803788E+00 ( 15.793eV) occ=0.042 0.5803700E+00 ( 15.793eV) occ=0.042 0.5498769E+00 ( 14.963eV) occ=1.000 0.5498716E+00 ( 14.963eV) occ=1.000 0.5498615E+00 ( 14.963eV) occ=1.000 0.5482812E+00 ( 14.920eV) occ=1.000 0.5482770E+00 ( 14.919eV) occ=1.000 0.5169686E+00 ( 14.068eV) occ=1.000 0.5169564E+00 ( 14.067eV) occ=1.000 0.5169490E+00 ( 14.067eV) occ=1.000 0.5136432E+00 ( 13.977eV) occ=1.000 0.5136342E+00 ( 13.977eV) occ=1.000 0.4932668E+00 ( 13.423eV) occ=1.000 0.4522542E+00 ( 12.307eV) occ=1.000 0.4522516E+00 ( 12.306eV) occ=1.000 0.4522477E+00 ( 12.306eV) occ=1.000 0.4313230E+00 ( 11.737eV) occ=1.000 0.4313167E+00 ( 11.737eV) occ=1.000 0.4313100E+00 ( 11.737eV) occ=1.000 0.2936350E+00 ( 7.990eV) occ=1.000 Brillouin zone point: 33 weight= 0.016000 k =< 0.000 0.200 0.200> . =< 0.000 0.192 0.192> orbital energies: 0.7688276E+00 ( 20.921eV) occ=0.000 0.6556585E+00 ( 17.842eV) occ=0.000 0.6556467E+00 ( 17.841eV) occ=0.000 0.5778851E+00 ( 15.725eV) occ=0.344 0.5742861E+00 ( 15.627eV) occ=0.950 0.5742825E+00 ( 15.627eV) occ=0.951 0.5674298E+00 ( 15.441eV) occ=1.000 0.5674277E+00 ( 15.441eV) occ=1.000 0.5615229E+00 ( 15.280eV) occ=1.000 0.5523153E+00 ( 15.029eV) occ=1.000 0.5409580E+00 ( 14.720eV) occ=1.000 0.5294292E+00 ( 14.407eV) occ=1.000 0.5291189E+00 ( 14.398eV) occ=1.000 0.5291004E+00 ( 14.398eV) occ=1.000 0.5137562E+00 ( 13.980eV) occ=1.000 0.5131855E+00 ( 13.965eV) occ=1.000 0.4948943E+00 ( 13.467eV) occ=1.000 0.4473641E+00 ( 12.173eV) occ=1.000 0.4473615E+00 ( 12.173eV) occ=1.000 0.4470077E+00 ( 12.164eV) occ=1.000 0.4314251E+00 ( 11.740eV) occ=1.000 0.4227278E+00 ( 11.503eV) occ=1.000 0.4227193E+00 ( 11.503eV) occ=1.000 0.2746858E+00 ( 7.475eV) occ=1.000 Brillouin zone point: 34 weight= 0.016000 k =< -0.200 0.200 0.200> . =< -0.192 0.192 0.192> orbital energies: 0.6836408E+00 ( 18.603eV) occ=0.000 0.6836371E+00 ( 18.603eV) occ=0.000 0.6836294E+00 ( 18.603eV) occ=0.000 0.5803864E+00 ( 15.793eV) occ=0.041 0.5803787E+00 ( 15.793eV) occ=0.042 0.5803694E+00 ( 15.793eV) occ=0.042 0.5498769E+00 ( 14.963eV) occ=1.000 0.5498707E+00 ( 14.963eV) occ=1.000 0.5498616E+00 ( 14.963eV) occ=1.000 0.5482807E+00 ( 14.920eV) occ=1.000 0.5482765E+00 ( 14.919eV) occ=1.000 0.5169684E+00 ( 14.068eV) occ=1.000 0.5169560E+00 ( 14.067eV) occ=1.000 0.5169487E+00 ( 14.067eV) occ=1.000 0.5136400E+00 ( 13.977eV) occ=1.000 0.5136375E+00 ( 13.977eV) occ=1.000 0.4932675E+00 ( 13.423eV) occ=1.000 0.4522543E+00 ( 12.307eV) occ=1.000 0.4522518E+00 ( 12.306eV) occ=1.000 0.4522478E+00 ( 12.306eV) occ=1.000 0.4313229E+00 ( 11.737eV) occ=1.000 0.4313172E+00 ( 11.737eV) occ=1.000 0.4313101E+00 ( 11.737eV) occ=1.000 0.2936356E+00 ( 7.990eV) occ=1.000 Brillouin zone point: 35 weight= 0.016000 k =< 0.400 -0.200 -0.200> . =< 0.383 -0.192 -0.192> orbital energies: 0.7377830E+00 ( 20.076eV) occ=0.000 0.7377773E+00 ( 20.076eV) occ=0.000 0.5944235E+00 ( 16.175eV) occ=0.000 0.5757754E+00 ( 15.668eV) occ=0.812 0.5755497E+00 ( 15.662eV) occ=0.845 0.5755337E+00 ( 15.661eV) occ=0.846 0.5629755E+00 ( 15.319eV) occ=1.000 0.5524030E+00 ( 15.032eV) occ=1.000 0.5383776E+00 ( 14.650eV) occ=1.000 0.5383617E+00 ( 14.650eV) occ=1.000 0.5317450E+00 ( 14.470eV) occ=1.000 0.5185452E+00 ( 14.110eV) occ=1.000 0.5111202E+00 ( 13.908eV) occ=1.000 0.5026450E+00 ( 13.678eV) occ=1.000 0.4948806E+00 ( 13.466eV) occ=1.000 0.4948688E+00 ( 13.466eV) occ=1.000 0.4835609E+00 ( 13.158eV) occ=1.000 0.4674268E+00 ( 12.719eV) occ=1.000 0.4630915E+00 ( 12.601eV) occ=1.000 0.4630778E+00 ( 12.601eV) occ=1.000 0.4482068E+00 ( 12.196eV) occ=1.000 0.4481977E+00 ( 12.196eV) occ=1.000 0.4060373E+00 ( 11.049eV) occ=1.000 0.3450982E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 36 weight= 0.016000 k =< 0.400 0.000 0.200> . =< 0.383 0.000 0.192> orbital energies: 0.8601530E+00 ( 23.406eV) occ=0.000 0.7303047E+00 ( 19.873eV) occ=0.000 0.5891073E+00 ( 16.031eV) occ=0.000 0.5745301E+00 ( 15.634eV) occ=0.938 0.5741329E+00 ( 15.623eV) occ=0.957 0.5648672E+00 ( 15.371eV) occ=1.000 0.5538013E+00 ( 15.070eV) occ=1.000 0.5510983E+00 ( 14.996eV) occ=1.000 0.5495081E+00 ( 14.953eV) occ=1.000 0.5466907E+00 ( 14.876eV) occ=1.000 0.5370131E+00 ( 14.613eV) occ=1.000 0.5280703E+00 ( 14.370eV) occ=1.000 0.5131630E+00 ( 13.964eV) occ=1.000 0.5069865E+00 ( 13.796eV) occ=1.000 0.4949559E+00 ( 13.469eV) occ=1.000 0.4865564E+00 ( 13.240eV) occ=1.000 0.4804738E+00 ( 13.074eV) occ=1.000 0.4654521E+00 ( 12.666eV) occ=1.000 0.4619181E+00 ( 12.570eV) occ=1.000 0.4598958E+00 ( 12.515eV) occ=1.000 0.4512798E+00 ( 12.280eV) occ=1.000 0.4471193E+00 ( 12.167eV) occ=1.000 0.3968620E+00 ( 10.799eV) occ=1.000 0.3298814E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 37 weight= 0.016000 k =< 0.200 0.000 0.200> . =< 0.192 0.000 0.192> orbital energies: 0.7688251E+00 ( 20.921eV) occ=0.000 0.6556584E+00 ( 17.842eV) occ=0.000 0.6556476E+00 ( 17.841eV) occ=0.000 0.5778853E+00 ( 15.725eV) occ=0.344 0.5742847E+00 ( 15.627eV) occ=0.951 0.5742836E+00 ( 15.627eV) occ=0.951 0.5674290E+00 ( 15.441eV) occ=1.000 0.5674286E+00 ( 15.441eV) occ=1.000 0.5615225E+00 ( 15.280eV) occ=1.000 0.5523143E+00 ( 15.029eV) occ=1.000 0.5409582E+00 ( 14.720eV) occ=1.000 0.5294278E+00 ( 14.407eV) occ=1.000 0.5291121E+00 ( 14.398eV) occ=1.000 0.5291070E+00 ( 14.398eV) occ=1.000 0.5137558E+00 ( 13.980eV) occ=1.000 0.5131853E+00 ( 13.965eV) occ=1.000 0.4948954E+00 ( 13.467eV) occ=1.000 0.4473631E+00 ( 12.173eV) occ=1.000 0.4473627E+00 ( 12.173eV) occ=1.000 0.4470082E+00 ( 12.164eV) occ=1.000 0.4314253E+00 ( 11.740eV) occ=1.000 0.4227246E+00 ( 11.503eV) occ=1.000 0.4227228E+00 ( 11.503eV) occ=1.000 0.2746864E+00 ( 7.475eV) occ=1.000 Brillouin zone point: 38 weight= 0.016000 k =< 0.000 0.000 0.200> . =< 0.000 0.000 0.192> orbital energies: 0.7275531E+00 ( 19.798eV) occ=0.000 0.7275496E+00 ( 19.798eV) occ=0.000 0.6006918E+00 ( 16.346eV) occ=0.000 0.5846438E+00 ( 15.909eV) occ=0.001 0.5846165E+00 ( 15.908eV) occ=0.001 0.5745440E+00 ( 15.634eV) occ=0.937 0.5743748E+00 ( 15.630eV) occ=0.946 0.5743744E+00 ( 15.630eV) occ=0.946 0.5684019E+00 ( 15.467eV) occ=1.000 0.5683868E+00 ( 15.467eV) occ=1.000 0.5514708E+00 ( 15.006eV) occ=1.000 0.5458285E+00 ( 14.853eV) occ=1.000 0.5458277E+00 ( 14.853eV) occ=1.000 0.5420862E+00 ( 14.751eV) occ=1.000 0.5112338E+00 ( 13.911eV) occ=1.000 0.5112306E+00 ( 13.911eV) occ=1.000 0.4981935E+00 ( 13.557eV) occ=1.000 0.4419285E+00 ( 12.026eV) occ=1.000 0.4419283E+00 ( 12.026eV) occ=1.000 0.4413726E+00 ( 12.010eV) occ=1.000 0.4224602E+00 ( 11.496eV) occ=1.000 0.4224485E+00 ( 11.495eV) occ=1.000 0.4114632E+00 ( 11.197eV) occ=1.000 0.2546160E+00 ( 6.929eV) occ=1.000 Brillouin zone point: 39 weight= 0.016000 k =< 0.200 0.000 -0.200> . =< 0.192 0.000 -0.192> orbital energies: 0.7688243E+00 ( 20.921eV) occ=0.000 0.6556596E+00 ( 17.842eV) occ=0.000 0.6556488E+00 ( 17.841eV) occ=0.000 0.5778852E+00 ( 15.725eV) occ=0.344 0.5742846E+00 ( 15.627eV) occ=0.951 0.5742834E+00 ( 15.627eV) occ=0.951 0.5674289E+00 ( 15.441eV) occ=1.000 0.5674286E+00 ( 15.441eV) occ=1.000 0.5615232E+00 ( 15.280eV) occ=1.000 0.5523149E+00 ( 15.029eV) occ=1.000 0.5409588E+00 ( 14.720eV) occ=1.000 0.5294284E+00 ( 14.407eV) occ=1.000 0.5291127E+00 ( 14.398eV) occ=1.000 0.5291076E+00 ( 14.398eV) occ=1.000 0.5137571E+00 ( 13.980eV) occ=1.000 0.5131840E+00 ( 13.965eV) occ=1.000 0.4948945E+00 ( 13.467eV) occ=1.000 0.4473629E+00 ( 12.173eV) occ=1.000 0.4473627E+00 ( 12.173eV) occ=1.000 0.4470077E+00 ( 12.164eV) occ=1.000 0.4314248E+00 ( 11.740eV) occ=1.000 0.4227248E+00 ( 11.503eV) occ=1.000 0.4227230E+00 ( 11.503eV) occ=1.000 0.2746859E+00 ( 7.475eV) occ=1.000 Brillouin zone point: 40 weight= 0.016000 k =< 0.400 0.000 -0.200> . =< 0.383 0.000 -0.192> orbital energies: 0.8601512E+00 ( 23.406eV) occ=0.000 0.7303077E+00 ( 19.873eV) occ=0.000 0.5891079E+00 ( 16.031eV) occ=0.000 0.5745302E+00 ( 15.634eV) occ=0.938 0.5741327E+00 ( 15.623eV) occ=0.957 0.5648675E+00 ( 15.371eV) occ=1.000 0.5538010E+00 ( 15.070eV) occ=1.000 0.5510979E+00 ( 14.996eV) occ=1.000 0.5495077E+00 ( 14.953eV) occ=1.000 0.5466917E+00 ( 14.876eV) occ=1.000 0.5370137E+00 ( 14.613eV) occ=1.000 0.5280710E+00 ( 14.370eV) occ=1.000 0.5131616E+00 ( 13.964eV) occ=1.000 0.5069874E+00 ( 13.796eV) occ=1.000 0.4949564E+00 ( 13.469eV) occ=1.000 0.4865574E+00 ( 13.240eV) occ=1.000 0.4804736E+00 ( 13.074eV) occ=1.000 0.4654518E+00 ( 12.666eV) occ=1.000 0.4619180E+00 ( 12.570eV) occ=1.000 0.4598949E+00 ( 12.514eV) occ=1.000 0.4512792E+00 ( 12.280eV) occ=1.000 0.4471197E+00 ( 12.167eV) occ=1.000 0.3968628E+00 ( 10.799eV) occ=1.000 0.3298805E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 41 weight= 0.016000 k =< 0.400 -0.200 0.200> . =< 0.383 -0.192 0.192> orbital energies: 0.7377836E+00 ( 20.076eV) occ=0.000 0.7377751E+00 ( 20.076eV) occ=0.000 0.5944238E+00 ( 16.175eV) occ=0.000 0.5757751E+00 ( 15.668eV) occ=0.812 0.5755492E+00 ( 15.662eV) occ=0.845 0.5755333E+00 ( 15.661eV) occ=0.846 0.5629750E+00 ( 15.319eV) occ=1.000 0.5524026E+00 ( 15.032eV) occ=1.000 0.5383773E+00 ( 14.650eV) occ=1.000 0.5383613E+00 ( 14.650eV) occ=1.000 0.5317440E+00 ( 14.470eV) occ=1.000 0.5185454E+00 ( 14.110eV) occ=1.000 0.5111205E+00 ( 13.908eV) occ=1.000 0.5026452E+00 ( 13.678eV) occ=1.000 0.4948802E+00 ( 13.466eV) occ=1.000 0.4948680E+00 ( 13.466eV) occ=1.000 0.4835615E+00 ( 13.158eV) occ=1.000 0.4674268E+00 ( 12.719eV) occ=1.000 0.4630917E+00 ( 12.601eV) occ=1.000 0.4630780E+00 ( 12.601eV) occ=1.000 0.4482073E+00 ( 12.196eV) occ=1.000 0.4481984E+00 ( 12.196eV) occ=1.000 0.4060369E+00 ( 11.049eV) occ=1.000 0.3450993E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 42 weight= 0.016000 k =< 0.200 -0.200 0.200> . =< 0.192 -0.192 0.192> orbital energies: 0.6836405E+00 ( 18.603eV) occ=0.000 0.6836370E+00 ( 18.603eV) occ=0.000 0.6836280E+00 ( 18.603eV) occ=0.000 0.5803859E+00 ( 15.793eV) occ=0.041 0.5803782E+00 ( 15.793eV) occ=0.042 0.5803690E+00 ( 15.793eV) occ=0.042 0.5498765E+00 ( 14.963eV) occ=1.000 0.5498705E+00 ( 14.963eV) occ=1.000 0.5498611E+00 ( 14.963eV) occ=1.000 0.5482800E+00 ( 14.920eV) occ=1.000 0.5482758E+00 ( 14.919eV) occ=1.000 0.5169680E+00 ( 14.068eV) occ=1.000 0.5169557E+00 ( 14.067eV) occ=1.000 0.5169482E+00 ( 14.067eV) occ=1.000 0.5136409E+00 ( 13.977eV) occ=1.000 0.5136369E+00 ( 13.977eV) occ=1.000 0.4932686E+00 ( 13.423eV) occ=1.000 0.4522544E+00 ( 12.307eV) occ=1.000 0.4522521E+00 ( 12.307eV) occ=1.000 0.4522481E+00 ( 12.306eV) occ=1.000 0.4313233E+00 ( 11.737eV) occ=1.000 0.4313174E+00 ( 11.737eV) occ=1.000 0.4313104E+00 ( 11.737eV) occ=1.000 0.2936363E+00 ( 7.990eV) occ=1.000 Brillouin zone point: 43 weight= 0.016000 k =< 0.000 0.200 -0.200> . =< 0.000 0.192 -0.192> orbital energies: 0.7688280E+00 ( 20.921eV) occ=0.000 0.6556577E+00 ( 17.841eV) occ=0.000 0.6556460E+00 ( 17.841eV) occ=0.000 0.5778851E+00 ( 15.725eV) occ=0.344 0.5742863E+00 ( 15.627eV) occ=0.950 0.5742825E+00 ( 15.627eV) occ=0.951 0.5674298E+00 ( 15.441eV) occ=1.000 0.5674277E+00 ( 15.441eV) occ=1.000 0.5615226E+00 ( 15.280eV) occ=1.000 0.5523151E+00 ( 15.029eV) occ=1.000 0.5409577E+00 ( 14.720eV) occ=1.000 0.5294289E+00 ( 14.407eV) occ=1.000 0.5291189E+00 ( 14.398eV) occ=1.000 0.5291001E+00 ( 14.398eV) occ=1.000 0.5137554E+00 ( 13.980eV) occ=1.000 0.5131861E+00 ( 13.965eV) occ=1.000 0.4948948E+00 ( 13.467eV) occ=1.000 0.4473641E+00 ( 12.173eV) occ=1.000 0.4473617E+00 ( 12.173eV) occ=1.000 0.4470080E+00 ( 12.164eV) occ=1.000 0.4314252E+00 ( 11.740eV) occ=1.000 0.4227277E+00 ( 11.503eV) occ=1.000 0.4227192E+00 ( 11.503eV) occ=1.000 0.2746861E+00 ( 7.475eV) occ=1.000 Brillouin zone point: 44 weight= 0.016000 k =< 0.200 0.200 -0.200> . =< 0.192 0.192 -0.192> orbital energies: 0.6836429E+00 ( 18.603eV) occ=0.000 0.6836387E+00 ( 18.603eV) occ=0.000 0.6836275E+00 ( 18.603eV) occ=0.000 0.5803870E+00 ( 15.793eV) occ=0.041 0.5803789E+00 ( 15.793eV) occ=0.042 0.5803699E+00 ( 15.793eV) occ=0.042 0.5498773E+00 ( 14.963eV) occ=1.000 0.5498716E+00 ( 14.963eV) occ=1.000 0.5498617E+00 ( 14.963eV) occ=1.000 0.5482815E+00 ( 14.920eV) occ=1.000 0.5482772E+00 ( 14.920eV) occ=1.000 0.5169688E+00 ( 14.068eV) occ=1.000 0.5169565E+00 ( 14.067eV) occ=1.000 0.5169491E+00 ( 14.067eV) occ=1.000 0.5136430E+00 ( 13.977eV) occ=1.000 0.5136342E+00 ( 13.977eV) occ=1.000 0.4932665E+00 ( 13.423eV) occ=1.000 0.4522541E+00 ( 12.307eV) occ=1.000 0.4522516E+00 ( 12.306eV) occ=1.000 0.4522477E+00 ( 12.306eV) occ=1.000 0.4313228E+00 ( 11.737eV) occ=1.000 0.4313168E+00 ( 11.737eV) occ=1.000 0.4313098E+00 ( 11.737eV) occ=1.000 0.2936348E+00 ( 7.990eV) occ=1.000 Brillouin zone point: 45 weight= 0.016000 k =< 0.400 0.200 -0.200> . =< 0.383 0.192 -0.192> orbital energies: 0.7377870E+00 ( 20.076eV) occ=0.000 0.7377750E+00 ( 20.076eV) occ=0.000 0.5944240E+00 ( 16.175eV) occ=0.000 0.5757756E+00 ( 15.668eV) occ=0.812 0.5755494E+00 ( 15.662eV) occ=0.845 0.5755336E+00 ( 15.661eV) occ=0.846 0.5629758E+00 ( 15.319eV) occ=1.000 0.5524044E+00 ( 15.032eV) occ=1.000 0.5383782E+00 ( 14.650eV) occ=1.000 0.5383621E+00 ( 14.650eV) occ=1.000 0.5317453E+00 ( 14.470eV) occ=1.000 0.5185430E+00 ( 14.110eV) occ=1.000 0.5111212E+00 ( 13.908eV) occ=1.000 0.5026451E+00 ( 13.678eV) occ=1.000 0.4948815E+00 ( 13.467eV) occ=1.000 0.4948691E+00 ( 13.466eV) occ=1.000 0.4835604E+00 ( 13.158eV) occ=1.000 0.4674273E+00 ( 12.719eV) occ=1.000 0.4630911E+00 ( 12.601eV) occ=1.000 0.4630774E+00 ( 12.601eV) occ=1.000 0.4482063E+00 ( 12.196eV) occ=1.000 0.4481974E+00 ( 12.196eV) occ=1.000 0.4060386E+00 ( 11.049eV) occ=1.000 0.3450968E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 46 weight= 0.016000 k =< 0.400 -0.400 0.200> . =< 0.383 -0.383 0.192> orbital energies: 0.6944737E+00 ( 18.898eV) occ=0.000 0.6339088E+00 ( 17.250eV) occ=0.000 0.6338939E+00 ( 17.249eV) occ=0.000 0.5842178E+00 ( 15.898eV) occ=0.001 0.5702527E+00 ( 15.517eV) occ=0.999 0.5690904E+00 ( 15.486eV) occ=1.000 0.5690831E+00 ( 15.486eV) occ=1.000 0.5543842E+00 ( 15.086eV) occ=1.000 0.5241122E+00 ( 14.262eV) occ=1.000 0.5230843E+00 ( 14.234eV) occ=1.000 0.5230834E+00 ( 14.234eV) occ=1.000 0.5145729E+00 ( 14.002eV) occ=1.000 0.5057478E+00 ( 13.762eV) occ=1.000 0.5018944E+00 ( 13.657eV) occ=1.000 0.4969453E+00 ( 13.523eV) occ=1.000 0.4969385E+00 ( 13.522eV) occ=1.000 0.4908405E+00 ( 13.357eV) occ=1.000 0.4831740E+00 ( 13.148eV) occ=1.000 0.4831735E+00 ( 13.148eV) occ=1.000 0.4785250E+00 ( 13.021eV) occ=1.000 0.4368414E+00 ( 11.887eV) occ=1.000 0.4230939E+00 ( 11.513eV) occ=1.000 0.4230938E+00 ( 11.513eV) occ=1.000 0.3832360E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 47 weight= 0.016000 k =< -0.200 0.400 -0.200> . =< -0.192 0.383 -0.192> orbital energies: 0.7377839E+00 ( 20.076eV) occ=0.000 0.7377753E+00 ( 20.076eV) occ=0.000 0.5944235E+00 ( 16.175eV) occ=0.000 0.5757751E+00 ( 15.668eV) occ=0.812 0.5755422E+00 ( 15.661eV) occ=0.845 0.5755404E+00 ( 15.661eV) occ=0.846 0.5629752E+00 ( 15.319eV) occ=1.000 0.5524027E+00 ( 15.032eV) occ=1.000 0.5383699E+00 ( 14.650eV) occ=1.000 0.5383681E+00 ( 14.650eV) occ=1.000 0.5317447E+00 ( 14.470eV) occ=1.000 0.5185457E+00 ( 14.110eV) occ=1.000 0.5111201E+00 ( 13.908eV) occ=1.000 0.5026445E+00 ( 13.678eV) occ=1.000 0.4948759E+00 ( 13.466eV) occ=1.000 0.4948733E+00 ( 13.466eV) occ=1.000 0.4835610E+00 ( 13.158eV) occ=1.000 0.4674266E+00 ( 12.719eV) occ=1.000 0.4630857E+00 ( 12.601eV) occ=1.000 0.4630837E+00 ( 12.601eV) occ=1.000 0.4482034E+00 ( 12.196eV) occ=1.000 0.4482024E+00 ( 12.196eV) occ=1.000 0.4060366E+00 ( 11.049eV) occ=1.000 0.3450988E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 48 weight= 0.016000 k =< 0.000 0.400 -0.200> . =< 0.000 0.383 -0.192> orbital energies: 0.8601552E+00 ( 23.406eV) occ=0.000 0.7303040E+00 ( 19.873eV) occ=0.000 0.5891070E+00 ( 16.031eV) occ=0.000 0.5745298E+00 ( 15.634eV) occ=0.938 0.5741333E+00 ( 15.623eV) occ=0.957 0.5648677E+00 ( 15.371eV) occ=1.000 0.5538013E+00 ( 15.070eV) occ=1.000 0.5510984E+00 ( 14.996eV) occ=1.000 0.5495079E+00 ( 14.953eV) occ=1.000 0.5466909E+00 ( 14.876eV) occ=1.000 0.5370132E+00 ( 14.613eV) occ=1.000 0.5280704E+00 ( 14.370eV) occ=1.000 0.5131629E+00 ( 13.964eV) occ=1.000 0.5069864E+00 ( 13.796eV) occ=1.000 0.4949568E+00 ( 13.469eV) occ=1.000 0.4865569E+00 ( 13.240eV) occ=1.000 0.4804732E+00 ( 13.074eV) occ=1.000 0.4654525E+00 ( 12.666eV) occ=1.000 0.4619178E+00 ( 12.570eV) occ=1.000 0.4598956E+00 ( 12.514eV) occ=1.000 0.4512794E+00 ( 12.280eV) occ=1.000 0.4471190E+00 ( 12.167eV) occ=1.000 0.3968613E+00 ( 10.799eV) occ=1.000 0.3298805E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 49 weight= 0.016000 k =< 0.200 0.400 -0.200> . =< 0.192 0.383 -0.192> orbital energies: 0.7377891E+00 ( 20.076eV) occ=0.000 0.7377734E+00 ( 20.076eV) occ=0.000 0.5944232E+00 ( 16.175eV) occ=0.000 0.5757756E+00 ( 15.668eV) occ=0.812 0.5755427E+00 ( 15.661eV) occ=0.845 0.5755410E+00 ( 15.661eV) occ=0.845 0.5629761E+00 ( 15.319eV) occ=1.000 0.5524039E+00 ( 15.032eV) occ=1.000 0.5383715E+00 ( 14.650eV) occ=1.000 0.5383683E+00 ( 14.650eV) occ=1.000 0.5317465E+00 ( 14.470eV) occ=1.000 0.5185453E+00 ( 14.110eV) occ=1.000 0.5111194E+00 ( 13.908eV) occ=1.000 0.5026439E+00 ( 13.678eV) occ=1.000 0.4948781E+00 ( 13.466eV) occ=1.000 0.4948737E+00 ( 13.466eV) occ=1.000 0.4835601E+00 ( 13.158eV) occ=1.000 0.4674268E+00 ( 12.719eV) occ=1.000 0.4630850E+00 ( 12.601eV) occ=1.000 0.4630835E+00 ( 12.601eV) occ=1.000 0.4482025E+00 ( 12.196eV) occ=1.000 0.4482011E+00 ( 12.196eV) occ=1.000 0.4060372E+00 ( 11.049eV) occ=1.000 0.3450966E+00 ( 9.391eV) occ=1.000 Brillouin zone point: 50 weight= 0.016000 k =< 0.400 0.400 -0.200> . =< 0.383 0.383 -0.192> orbital energies: 0.6944677E+00 ( 18.898eV) occ=0.000 0.6339125E+00 ( 17.250eV) occ=0.000 0.6338975E+00 ( 17.249eV) occ=0.000 0.5842165E+00 ( 15.897eV) occ=0.001 0.5702538E+00 ( 15.518eV) occ=0.999 0.5690899E+00 ( 15.486eV) occ=1.000 0.5690827E+00 ( 15.486eV) occ=1.000 0.5543859E+00 ( 15.086eV) occ=1.000 0.5241155E+00 ( 14.262eV) occ=1.000 0.5230834E+00 ( 14.234eV) occ=1.000 0.5230827E+00 ( 14.234eV) occ=1.000 0.5145752E+00 ( 14.002eV) occ=1.000 0.5057451E+00 ( 13.762eV) occ=1.000 0.5018942E+00 ( 13.657eV) occ=1.000 0.4969463E+00 ( 13.523eV) occ=1.000 0.4969398E+00 ( 13.523eV) occ=1.000 0.4908391E+00 ( 13.357eV) occ=1.000 0.4831751E+00 ( 13.148eV) occ=1.000 0.4831742E+00 ( 13.148eV) occ=1.000 0.4785228E+00 ( 13.021eV) occ=1.000 0.4368396E+00 ( 11.887eV) occ=1.000 0.4230956E+00 ( 11.513eV) occ=1.000 0.4230950E+00 ( 11.513eV) occ=1.000 0.3832328E+00 ( 10.428eV) occ=1.000 Brillouin zone point: 51 weight= 0.016000 k =< 0.400 0.400 0.000> . =< 0.383 0.383 0.000> orbital energies: 0.7067730E+00 ( 19.232eV) occ=0.000 0.6370046E+00 ( 17.334eV) occ=0.000 0.6369861E+00 ( 17.333eV) occ=0.000 0.5907272E+00 ( 16.075eV) occ=0.000 0.5593016E+00 ( 15.219eV) occ=1.000 0.5523992E+00 ( 15.032eV) occ=1.000 0.5523796E+00 ( 15.031eV) occ=1.000 0.5394279E+00 ( 14.679eV) occ=1.000 0.5394120E+00 ( 14.678eV) occ=1.000 0.5371227E+00 ( 14.616eV) occ=1.000 0.5347088E+00 ( 14.550eV) occ=1.000 0.5304897E+00 ( 14.435eV) occ=1.000 0.5036335E+00 ( 13.705eV) occ=1.000 0.4863402E+00 ( 13.234eV) occ=1.000 0.4863231E+00 ( 13.234eV) occ=1.000 0.4860956E+00 ( 13.227eV) occ=1.000 0.4792655E+00 ( 13.042eV) occ=1.000 0.4727372E+00 ( 12.864eV) occ=1.000 0.4727215E+00 ( 12.864eV) occ=1.000 0.4705828E+00 ( 12.805eV) occ=1.000 0.4521471E+00 ( 12.304eV) occ=1.000 0.4293870E+00 ( 11.684eV) occ=1.000 0.4293819E+00 ( 11.684eV) occ=1.000 0.3765461E+00 ( 10.246eV) occ=1.000 Brillouin zone point: 52 weight= 0.016000 k =< 0.200 0.400 0.000> . =< 0.192 0.383 0.000> orbital energies: 0.8601304E+00 ( 23.406eV) occ=0.000 0.7303246E+00 ( 19.873eV) occ=0.000 0.5891100E+00 ( 16.031eV) occ=0.000 0.5745309E+00 ( 15.634eV) occ=0.938 0.5741326E+00 ( 15.623eV) occ=0.957 0.5648669E+00 ( 15.371eV) occ=1.000 0.5538019E+00 ( 15.070eV) occ=1.000 0.5510988E+00 ( 14.996eV) occ=1.000 0.5495084E+00 ( 14.953eV) occ=1.000 0.5466929E+00 ( 14.876eV) occ=1.000 0.5370168E+00 ( 14.613eV) occ=1.000 0.5280755E+00 ( 14.370eV) occ=1.000 0.5131566E+00 ( 13.964eV) occ=1.000 0.5069854E+00 ( 13.796eV) occ=1.000 0.4949517E+00 ( 13.468eV) occ=1.000 0.4865616E+00 ( 13.240eV) occ=1.000 0.4804720E+00 ( 13.074eV) occ=1.000 0.4654489E+00 ( 12.666eV) occ=1.000 0.4619165E+00 ( 12.569eV) occ=1.000 0.4598972E+00 ( 12.515eV) occ=1.000 0.4512788E+00 ( 12.280eV) occ=1.000 0.4471211E+00 ( 12.167eV) occ=1.000 0.3968634E+00 ( 10.799eV) occ=1.000 0.3298805E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 53 weight= 0.016000 k =< 0.000 0.400 0.000> . =< 0.000 0.383 0.000> orbital energies: 0.8283160E+00 ( 22.540eV) occ=0.000 0.8282913E+00 ( 22.539eV) occ=0.000 0.5846550E+00 ( 15.909eV) occ=0.001 0.5846526E+00 ( 15.909eV) occ=0.001 0.5672679E+00 ( 15.436eV) occ=1.000 0.5584587E+00 ( 15.197eV) occ=1.000 0.5511246E+00 ( 14.997eV) occ=1.000 0.5511238E+00 ( 14.997eV) occ=1.000 0.5496009E+00 ( 14.956eV) occ=1.000 0.5495992E+00 ( 14.955eV) occ=1.000 0.5297736E+00 ( 14.416eV) occ=1.000 0.5274736E+00 ( 14.353eV) occ=1.000 0.5274693E+00 ( 14.353eV) occ=1.000 0.5272943E+00 ( 14.349eV) occ=1.000 0.4974617E+00 ( 13.537eV) occ=1.000 0.4974563E+00 ( 13.537eV) occ=1.000 0.4796421E+00 ( 13.052eV) occ=1.000 0.4624447E+00 ( 12.584eV) occ=1.000 0.4624414E+00 ( 12.584eV) occ=1.000 0.4579791E+00 ( 12.462eV) occ=1.000 0.4427401E+00 ( 12.048eV) occ=1.000 0.4427383E+00 ( 12.048eV) occ=1.000 0.3828370E+00 ( 10.418eV) occ=1.000 0.3123026E+00 ( 8.498eV) occ=1.000 Brillouin zone point: 54 weight= 0.016000 k =< -0.200 0.400 0.000> . =< -0.192 0.383 0.000> orbital energies: 0.8601331E+00 ( 23.406eV) occ=0.000 0.7303183E+00 ( 19.873eV) occ=0.000 0.5891087E+00 ( 16.031eV) occ=0.000 0.5745307E+00 ( 15.634eV) occ=0.938 0.5741330E+00 ( 15.623eV) occ=0.957 0.5648662E+00 ( 15.371eV) occ=1.000 0.5538026E+00 ( 15.070eV) occ=1.000 0.5510995E+00 ( 14.996eV) occ=1.000 0.5495093E+00 ( 14.953eV) occ=1.000 0.5466909E+00 ( 14.876eV) occ=1.000 0.5370156E+00 ( 14.613eV) occ=1.000 0.5280740E+00 ( 14.370eV) occ=1.000 0.5131595E+00 ( 13.964eV) occ=1.000 0.5069836E+00 ( 13.796eV) occ=1.000 0.4949505E+00 ( 13.468eV) occ=1.000 0.4865597E+00 ( 13.240eV) occ=1.000 0.4804724E+00 ( 13.074eV) occ=1.000 0.4654496E+00 ( 12.666eV) occ=1.000 0.4619168E+00 ( 12.569eV) occ=1.000 0.4598993E+00 ( 12.515eV) occ=1.000 0.4512798E+00 ( 12.280eV) occ=1.000 0.4471203E+00 ( 12.167eV) occ=1.000 0.3968618E+00 ( 10.799eV) occ=1.000 0.3298823E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 55 weight= 0.016000 k =< 0.400 -0.400 0.000> . =< 0.383 -0.383 0.000> orbital energies: 0.7067810E+00 ( 19.233eV) occ=0.000 0.6370001E+00 ( 17.334eV) occ=0.000 0.6369819E+00 ( 17.333eV) occ=0.000 0.5907287E+00 ( 16.075eV) occ=0.000 0.5593011E+00 ( 15.219eV) occ=1.000 0.5524003E+00 ( 15.032eV) occ=1.000 0.5523804E+00 ( 15.031eV) occ=1.000 0.5394301E+00 ( 14.679eV) occ=1.000 0.5394142E+00 ( 14.678eV) occ=1.000 0.5371195E+00 ( 14.616eV) occ=1.000 0.5347072E+00 ( 14.550eV) occ=1.000 0.5304869E+00 ( 14.435eV) occ=1.000 0.5036370E+00 ( 13.705eV) occ=1.000 0.4863381E+00 ( 13.234eV) occ=1.000 0.4863207E+00 ( 13.234eV) occ=1.000 0.4860942E+00 ( 13.227eV) occ=1.000 0.4792654E+00 ( 13.042eV) occ=1.000 0.4727379E+00 ( 12.864eV) occ=1.000 0.4727225E+00 ( 12.864eV) occ=1.000 0.4705848E+00 ( 12.805eV) occ=1.000 0.4521506E+00 ( 12.304eV) occ=1.000 0.4293841E+00 ( 11.684eV) occ=1.000 0.4293788E+00 ( 11.684eV) occ=1.000 0.3765493E+00 ( 10.247eV) occ=1.000 Brillouin zone point: 56 weight= 0.016000 k =< 0.400 0.200 0.000> . =< 0.383 0.192 0.000> orbital energies: 0.8601313E+00 ( 23.406eV) occ=0.000 0.7303234E+00 ( 19.873eV) occ=0.000 0.5891101E+00 ( 16.031eV) occ=0.000 0.5745310E+00 ( 15.634eV) occ=0.938 0.5741323E+00 ( 15.623eV) occ=0.957 0.5648668E+00 ( 15.371eV) occ=1.000 0.5538016E+00 ( 15.070eV) occ=1.000 0.5510983E+00 ( 14.996eV) occ=1.000 0.5495084E+00 ( 14.953eV) occ=1.000 0.5466928E+00 ( 14.876eV) occ=1.000 0.5370165E+00 ( 14.613eV) occ=1.000 0.5280748E+00 ( 14.370eV) occ=1.000 0.5131572E+00 ( 13.964eV) occ=1.000 0.5069861E+00 ( 13.796eV) occ=1.000 0.4949516E+00 ( 13.468eV) occ=1.000 0.4865610E+00 ( 13.240eV) occ=1.000 0.4804726E+00 ( 13.074eV) occ=1.000 0.4654487E+00 ( 12.666eV) occ=1.000 0.4619169E+00 ( 12.569eV) occ=1.000 0.4598970E+00 ( 12.515eV) occ=1.000 0.4512790E+00 ( 12.280eV) occ=1.000 0.4471213E+00 ( 12.167eV) occ=1.000 0.3968641E+00 ( 10.799eV) occ=1.000 0.3298809E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 57 weight= 0.016000 k =< 0.200 0.200 0.000> . =< 0.192 0.192 0.000> orbital energies: 0.7688059E+00 ( 20.920eV) occ=0.000 0.6556675E+00 ( 17.842eV) occ=0.000 0.6556586E+00 ( 17.842eV) occ=0.000 0.5778854E+00 ( 15.725eV) occ=0.344 0.5742843E+00 ( 15.627eV) occ=0.951 0.5742794E+00 ( 15.627eV) occ=0.951 0.5674316E+00 ( 15.441eV) occ=1.000 0.5674261E+00 ( 15.441eV) occ=1.000 0.5615243E+00 ( 15.280eV) occ=1.000 0.5523117E+00 ( 15.029eV) occ=1.000 0.5409633E+00 ( 14.720eV) occ=1.000 0.5294229E+00 ( 14.406eV) occ=1.000 0.5291234E+00 ( 14.398eV) occ=1.000 0.5291027E+00 ( 14.398eV) occ=1.000 0.5137609E+00 ( 13.980eV) occ=1.000 0.5131781E+00 ( 13.964eV) occ=1.000 0.4948954E+00 ( 13.467eV) occ=1.000 0.4473635E+00 ( 12.173eV) occ=1.000 0.4473600E+00 ( 12.173eV) occ=1.000 0.4470090E+00 ( 12.164eV) occ=1.000 0.4314243E+00 ( 11.740eV) occ=1.000 0.4227290E+00 ( 11.503eV) occ=1.000 0.4227218E+00 ( 11.503eV) occ=1.000 0.2746866E+00 ( 7.475eV) occ=1.000 Brillouin zone point: 58 weight= 0.016000 k =< 0.000 0.200 0.000> . =< 0.000 0.192 0.000> orbital energies: 0.7275566E+00 ( 19.798eV) occ=0.000 0.7275325E+00 ( 19.797eV) occ=0.000 0.6007092E+00 ( 16.346eV) occ=0.000 0.5846283E+00 ( 15.909eV) occ=0.001 0.5846254E+00 ( 15.909eV) occ=0.001 0.5745430E+00 ( 15.634eV) occ=0.937 0.5743756E+00 ( 15.630eV) occ=0.946 0.5743725E+00 ( 15.630eV) occ=0.946 0.5683958E+00 ( 15.467eV) occ=1.000 0.5683946E+00 ( 15.467eV) occ=1.000 0.5514660E+00 ( 15.006eV) occ=1.000 0.5458303E+00 ( 14.853eV) occ=1.000 0.5458240E+00 ( 14.853eV) occ=1.000 0.5420916E+00 ( 14.751eV) occ=1.000 0.5112325E+00 ( 13.911eV) occ=1.000 0.5112255E+00 ( 13.911eV) occ=1.000 0.4981992E+00 ( 13.557eV) occ=1.000 0.4419292E+00 ( 12.026eV) occ=1.000 0.4419277E+00 ( 12.026eV) occ=1.000 0.4413723E+00 ( 12.010eV) occ=1.000 0.4224554E+00 ( 11.496eV) occ=1.000 0.4224537E+00 ( 11.496eV) occ=1.000 0.4114656E+00 ( 11.197eV) occ=1.000 0.2546171E+00 ( 6.929eV) occ=1.000 Brillouin zone point: 59 weight= 0.016000 k =< 0.200 -0.200 0.000> . =< 0.192 -0.192 0.000> orbital energies: 0.7688076E+00 ( 20.920eV) occ=0.000 0.6556649E+00 ( 17.842eV) occ=0.000 0.6556560E+00 ( 17.841eV) occ=0.000 0.5778855E+00 ( 15.725eV) occ=0.344 0.5742847E+00 ( 15.627eV) occ=0.951 0.5742796E+00 ( 15.627eV) occ=0.951 0.5674317E+00 ( 15.441eV) occ=1.000 0.5674263E+00 ( 15.441eV) occ=1.000 0.5615228E+00 ( 15.280eV) occ=1.000 0.5523106E+00 ( 15.029eV) occ=1.000 0.5409622E+00 ( 14.720eV) occ=1.000 0.5294216E+00 ( 14.406eV) occ=1.000 0.5291224E+00 ( 14.398eV) occ=1.000 0.5291015E+00 ( 14.398eV) occ=1.000 0.5137582E+00 ( 13.980eV) occ=1.000 0.5131807E+00 ( 13.964eV) occ=1.000 0.4948974E+00 ( 13.467eV) occ=1.000 0.4473638E+00 ( 12.173eV) occ=1.000 0.4473604E+00 ( 12.173eV) occ=1.000 0.4470100E+00 ( 12.164eV) occ=1.000 0.4314251E+00 ( 11.740eV) occ=1.000 0.4227286E+00 ( 11.503eV) occ=1.000 0.4227214E+00 ( 11.503eV) occ=1.000 0.2746877E+00 ( 7.475eV) occ=1.000 Brillouin zone point: 60 weight= 0.016000 k =< 0.400 -0.200 0.000> . =< 0.383 -0.192 0.000> orbital energies: 0.8601339E+00 ( 23.406eV) occ=0.000 0.7303171E+00 ( 19.873eV) occ=0.000 0.5891088E+00 ( 16.031eV) occ=0.000 0.5745308E+00 ( 15.634eV) occ=0.938 0.5741327E+00 ( 15.623eV) occ=0.957 0.5648661E+00 ( 15.371eV) occ=1.000 0.5538024E+00 ( 15.070eV) occ=1.000 0.5510990E+00 ( 14.996eV) occ=1.000 0.5495093E+00 ( 14.953eV) occ=1.000 0.5466909E+00 ( 14.876eV) occ=1.000 0.5370154E+00 ( 14.613eV) occ=1.000 0.5280733E+00 ( 14.370eV) occ=1.000 0.5131600E+00 ( 13.964eV) occ=1.000 0.5069844E+00 ( 13.796eV) occ=1.000 0.4949505E+00 ( 13.468eV) occ=1.000 0.4865591E+00 ( 13.240eV) occ=1.000 0.4804730E+00 ( 13.074eV) occ=1.000 0.4654494E+00 ( 12.666eV) occ=1.000 0.4619172E+00 ( 12.570eV) occ=1.000 0.4598991E+00 ( 12.515eV) occ=1.000 0.4512800E+00 ( 12.280eV) occ=1.000 0.4471205E+00 ( 12.167eV) occ=1.000 0.3968625E+00 ( 10.799eV) occ=1.000 0.3298828E+00 ( 8.977eV) occ=1.000 Brillouin zone point: 61 weight= 0.016000 k =< 0.400 0.000 0.000> . =< 0.383 0.000 0.000> orbital energies: 0.8283138E+00 ( 22.540eV) occ=0.000 0.8282928E+00 ( 22.539eV) occ=0.000 0.5846654E+00 ( 15.910eV) occ=0.001 0.5846415E+00 ( 15.909eV) occ=0.001 0.5672675E+00 ( 15.436eV) occ=1.000 0.5584581E+00 ( 15.197eV) occ=1.000 0.5511239E+00 ( 14.997eV) occ=1.000 0.5511235E+00 ( 14.997eV) occ=1.000 0.5496073E+00 ( 14.956eV) occ=1.000 0.5495931E+00 ( 14.955eV) occ=1.000 0.5297751E+00 ( 14.416eV) occ=1.000 0.5274726E+00 ( 14.353eV) occ=1.000 0.5274691E+00 ( 14.353eV) occ=1.000 0.5272953E+00 ( 14.349eV) occ=1.000 0.4974610E+00 ( 13.537eV) occ=1.000 0.4974562E+00 ( 13.537eV) occ=1.000 0.4796430E+00 ( 13.052eV) occ=1.000 0.4624443E+00 ( 12.584eV) occ=1.000 0.4624413E+00 ( 12.584eV) occ=1.000 0.4579795E+00 ( 12.462eV) occ=1.000 0.4427477E+00 ( 12.048eV) occ=1.000 0.4427314E+00 ( 12.047eV) occ=1.000 0.3828380E+00 ( 10.418eV) occ=1.000 0.3123033E+00 ( 8.498eV) occ=1.000 Brillouin zone point: 62 weight= 0.016000 k =< 0.200 0.000 0.000> . =< 0.192 0.000 0.000> orbital energies: 0.7275537E+00 ( 19.798eV) occ=0.000 0.7275331E+00 ( 19.797eV) occ=0.000 0.6007121E+00 ( 16.346eV) occ=0.000 0.5846385E+00 ( 15.909eV) occ=0.001 0.5846144E+00 ( 15.908eV) occ=0.001 0.5745428E+00 ( 15.634eV) occ=0.937 0.5743752E+00 ( 15.630eV) occ=0.946 0.5743724E+00 ( 15.630eV) occ=0.946 0.5683999E+00 ( 15.467eV) occ=1.000 0.5683906E+00 ( 15.467eV) occ=1.000 0.5514652E+00 ( 15.006eV) occ=1.000 0.5458297E+00 ( 14.853eV) occ=1.000 0.5458241E+00 ( 14.853eV) occ=1.000 0.5420925E+00 ( 14.751eV) occ=1.000 0.5112311E+00 ( 13.911eV) occ=1.000 0.5112254E+00 ( 13.911eV) occ=1.000 0.4982004E+00 ( 13.557eV) occ=1.000 0.4419291E+00 ( 12.026eV) occ=1.000 0.4419276E+00 ( 12.026eV) occ=1.000 0.4413724E+00 ( 12.010eV) occ=1.000 0.4224606E+00 ( 11.496eV) occ=1.000 0.4224486E+00 ( 11.496eV) occ=1.000 0.4114660E+00 ( 11.197eV) occ=1.000 0.2546173E+00 ( 6.929eV) occ=1.000 Brillouin zone point: 63 weight= 0.008000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6710382E+00 ( 18.260eV) occ=0.000 0.6710341E+00 ( 18.260eV) occ=0.000 0.6710103E+00 ( 18.259eV) occ=0.000 0.5846317E+00 ( 15.909eV) occ=0.001 0.5846263E+00 ( 15.909eV) occ=0.001 0.5846163E+00 ( 15.908eV) occ=0.001 0.5846131E+00 ( 15.908eV) occ=0.001 0.5846043E+00 ( 15.908eV) occ=0.001 0.5846023E+00 ( 15.908eV) occ=0.001 0.5773620E+00 ( 15.711eV) occ=0.470 0.5773556E+00 ( 15.711eV) occ=0.471 0.5773472E+00 ( 15.711eV) occ=0.473 0.5488357E+00 ( 14.935eV) occ=1.000 0.5488280E+00 ( 14.934eV) occ=1.000 0.5055600E+00 ( 13.757eV) occ=1.000 0.5055565E+00 ( 13.757eV) occ=1.000 0.5055510E+00 ( 13.757eV) occ=1.000 0.4352238E+00 ( 11.843eV) occ=1.000 0.4352229E+00 ( 11.843eV) occ=1.000 0.4352228E+00 ( 11.843eV) occ=1.000 0.4124389E+00 ( 11.223eV) occ=1.000 0.4124323E+00 ( 11.223eV) occ=1.000 0.4124244E+00 ( 11.223eV) occ=1.000 0.2337300E+00 ( 6.360eV) occ=1.000 Total BAND energy : -0.1713569198E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00001 -3.28088 -3.28097 ) - fixed 3 Ni ( -3.28085 -0.00003 -3.28095 ) - fixed 4 Ni ( -3.28084 3.28085 0.00001 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: Ni.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2981 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.64882 0.00008 -0.00004 ) ( 0.00008 -15.64877 0.00002 ) ( -0.00004 0.00002 -15.64834 ) =================================================== |S| = 0.27104E+02 pressure = -.156E+02 au = -.460E+04 Mbar = -.460E+06 GPa = -.454E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.20611 0.00003 -0.00001 ) ( 0.00003 -1.20610 0.00001 ) ( -0.00001 0.00001 -1.20607 ) =================================================== |S| = 0.20890E+01 pressure = -.121E+01 au = -.355E+03 Mbar = -.355E+05 GPa = -.350E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.79508 -0.00002 0.00001 ) ( -0.00002 -8.79505 -0.00001 ) ( 0.00001 -0.00001 -8.79484 ) =================================================== |S| = 0.15233E+02 pressure = -.879E+01 au = -.259E+04 Mbar = -.259E+06 GPa = -.255E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.55997 -0.00009 0.00004 ) ( -0.00009 16.55990 -0.00002 ) ( 0.00004 -0.00002 16.55944 ) =================================================== |S| = 0.28682E+02 pressure = 0.166E+02 au = 0.487E+04 Mbar = 0.487E+06 GPa = 0.481E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.10392 0.00003 -0.00001 ) ( 0.00003 -4.10390 0.00001 ) ( -0.00001 0.00001 -4.10379 ) =================================================== |S| = 0.71081E+01 pressure = -.410E+01 au = -.121E+04 Mbar = -.121E+06 GPa = -.119E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.09400 -0.00004 0.00002 ) ( -0.00004 6.09397 -0.00001 ) ( 0.00002 -0.00001 6.09380 ) =================================================== |S| = 0.10555E+02 pressure = 0.609E+01 au = 0.179E+04 Mbar = 0.179E+06 GPa = 0.177E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.99008 -0.00001 0.00001 ) ( -0.00001 1.99007 0.00000 ) ( 0.00001 0.00000 1.99001 ) =================================================== |S| = 0.34469E+01 pressure = 0.199E+01 au = 0.586E+03 Mbar = 0.586E+05 GPa = 0.578E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 7.09895 0.00001 0.00000 ) ( 0.00001 7.09892 0.00000 ) ( 0.00000 0.00000 7.09876 ) =================================================== |S| = 0.12296E+02 pressure = 0.710E+01 au = 0.209E+04 Mbar = 0.209E+06 GPa = 0.206E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00102 0.00000 0.00000 ) ( 0.00000 -0.00104 0.00000 ) ( 0.00000 0.00000 -0.00104 ) =================================================== |S| = 0.17863E-02 pressure = -.103E-02 au = -.303E+00 Mbar = -.303E+02 GPa = -.299E+06 atm dE/da = -0.00102 dE/db = -0.00104 dE/dc = -0.00104 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00002 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00002 0.00000 0.00000 ) ( 0.00000 0.00002 0.00000 ) ( 0.00000 0.00000 0.00002 ) =================================================== |S| = 0.41488E-04 pressure = 0.240E-04 au = 0.705E-02 Mbar = 0.705E+00 GPa = 0.695E+04 atm Writing Crystallographic Information File:./perm/nickel555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.265810E+02 main loop : 0.138008E+03 epilogue : 0.987866E+01 total : 0.174468E+03 cputime/step: 0.920056E+01 ( 15 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.465566E+02 0.310378E+01 dot products : 0.167491E+02 0.111661E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.600355E+00 0.400237E-01 local pseudopotentials : 0.754499E-02 0.503000E-03 non-local pseudopotentials : 0.301568E+02 0.201045E+01 hartree potentials : 0.651503E-02 0.434335E-03 ion-ion interaction : 0.553348E-01 0.368899E-02 structure factors : 0.177561E+01 0.118374E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.840620E+01 0.560414E+00 queue fft : 0.157897E+02 0.105264E+01 queue fft (serial) : 0.655688E+01 0.437125E+00 queue fft (message passing): 0.832935E+01 0.555290E+00 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 Sun Sep 12 19:16:51 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -171.35691977 -3.3D-05 0.00104 0.00039 0.00206 0.00546 1552.1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 19:16:51 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.579 0.000 0.000 > a2=< 0.000 6.579 0.000 > a3=< 0.000 0.000 6.579 > reciprocal: b1=< 0.955 0.000 0.000 > b2=< 0.000 0.955 0.000 > b3=< 0.000 0.000 0.955 > lattice: a= 6.579 b= 6.579 c= 6.579 alpha= 90.000 beta= 90.001 gamma= 90.000 volume : 284.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 63 weight= 0.016 ks=< 0.400 0.400 0.400 >, k=< 0.382 0.382 0.382> weight= 0.016 ks=< 0.200 0.400 0.400 >, k=< 0.191 0.382 0.382> weight= 0.016 ks=< 0.000 0.400 0.400 >, k=< 0.000 0.382 0.382> weight= 0.016 ks=< -0.200 0.400 0.400 >, k=< -0.191 0.382 0.382> weight= 0.016 ks=< -0.400 0.400 0.400 >, k=< -0.382 0.382 0.382> weight= 0.016 ks=< 0.400 0.200 0.400 >, k=< 0.382 0.191 0.382> weight= 0.016 ks=< 0.200 0.200 0.400 >, k=< 0.191 0.191 0.382> weight= 0.016 ks=< 0.000 0.200 0.400 >, k=< 0.000 0.191 0.382> weight= 0.016 ks=< -0.200 0.200 0.400 >, k=< -0.191 0.191 0.382> weight= 0.016 ks=< -0.400 0.200 0.400 >, k=< -0.382 0.191 0.382> weight= 0.016 ks=< 0.400 0.000 0.400 >, k=< 0.382 0.000 0.382> weight= 0.016 ks=< 0.200 0.000 0.400 >, k=< 0.191 0.000 0.382> weight= 0.016 ks=< 0.000 0.000 0.400 >, k=< 0.000 0.000 0.382> weight= 0.016 ks=< -0.200 0.000 0.400 >, k=< -0.191 0.000 0.382> weight= 0.016 ks=< 0.400 0.000 -0.400 >, k=< 0.382 0.000 -0.382> weight= 0.016 ks=< 0.400 -0.200 0.400 >, k=< 0.382 -0.191 0.382> weight= 0.016 ks=< 0.200 -0.200 0.400 >, k=< 0.191 -0.191 0.382> weight= 0.016 ks=< 0.000 -0.200 0.400 >, k=< 0.000 -0.191 0.382> weight= 0.016 ks=< 0.200 0.200 -0.400 >, k=< 0.191 0.191 -0.382> weight= 0.016 ks=< 0.400 0.200 -0.400 >, k=< 0.382 0.191 -0.382> weight= 0.016 ks=< 0.400 -0.400 0.400 >, k=< 0.382 -0.382 0.382> weight= 0.016 ks=< 0.200 -0.400 0.400 >, k=< 0.191 -0.382 0.382> weight= 0.016 ks=< 0.000 0.400 -0.400 >, k=< 0.000 0.382 -0.382> weight= 0.016 ks=< 0.200 0.400 -0.400 >, k=< 0.191 0.382 -0.382> weight= 0.016 ks=< 0.400 0.400 -0.400 >, k=< 0.382 0.382 -0.382> weight= 0.016 ks=< 0.400 0.400 0.200 >, k=< 0.382 0.382 0.191> weight= 0.016 ks=< 0.200 0.400 0.200 >, k=< 0.191 0.382 0.191> weight= 0.016 ks=< 0.000 0.400 0.200 >, k=< 0.000 0.382 0.191> weight= 0.016 ks=< -0.200 0.400 0.200 >, k=< -0.191 0.382 0.191> weight= 0.016 ks=< -0.400 0.400 0.200 >, k=< -0.382 0.382 0.191> weight= 0.016 ks=< 0.400 0.200 0.200 >, k=< 0.382 0.191 0.191> weight= 0.016 ks=< 0.200 0.200 0.200 >, k=< 0.191 0.191 0.191> weight= 0.016 ks=< 0.000 0.200 0.200 >, k=< 0.000 0.191 0.191> weight= 0.016 ks=< -0.200 0.200 0.200 >, k=< -0.191 0.191 0.191> weight= 0.016 ks=< 0.400 -0.200 -0.200 >, k=< 0.382 -0.191 -0.191> weight= 0.016 ks=< 0.400 0.000 0.200 >, k=< 0.382 0.000 0.191> weight= 0.016 ks=< 0.200 0.000 0.200 >, k=< 0.191 0.000 0.191> weight= 0.016 ks=< 0.000 0.000 0.200 >, k=< 0.000 0.000 0.191> weight= 0.016 ks=< 0.200 0.000 -0.200 >, k=< 0.191 0.000 -0.191> weight= 0.016 ks=< 0.400 0.000 -0.200 >, k=< 0.382 0.000 -0.191> weight= 0.016 ks=< 0.400 -0.200 0.200 >, k=< 0.382 -0.191 0.191> weight= 0.016 ks=< 0.200 -0.200 0.200 >, k=< 0.191 -0.191 0.191> weight= 0.016 ks=< 0.000 0.200 -0.200 >, k=< 0.000 0.191 -0.191> weight= 0.016 ks=< 0.200 0.200 -0.200 >, k=< 0.191 0.191 -0.191> weight= 0.016 ks=< 0.400 0.200 -0.200 >, k=< 0.382 0.191 -0.191> weight= 0.016 ks=< 0.400 -0.400 0.200 >, k=< 0.382 -0.382 0.191> weight= 0.016 ks=< -0.200 0.400 -0.200 >, k=< -0.191 0.382 -0.191> weight= 0.016 ks=< 0.000 0.400 -0.200 >, k=< 0.000 0.382 -0.191> weight= 0.016 ks=< 0.200 0.400 -0.200 >, k=< 0.191 0.382 -0.191> weight= 0.016 ks=< 0.400 0.400 -0.200 >, k=< 0.382 0.382 -0.191> weight= 0.016 ks=< 0.400 0.400 0.000 >, k=< 0.382 0.382 0.000> weight= 0.016 ks=< 0.200 0.400 0.000 >, k=< 0.191 0.382 0.000> weight= 0.016 ks=< 0.000 0.400 0.000 >, k=< 0.000 0.382 0.000> weight= 0.016 ks=< -0.200 0.400 0.000 >, k=< -0.191 0.382 0.000> weight= 0.016 ks=< 0.400 -0.400 0.000 >, k=< 0.382 -0.382 0.000> weight= 0.016 ks=< 0.400 0.200 0.000 >, k=< 0.382 0.191 0.000> weight= 0.016 ks=< 0.200 0.200 0.000 >, k=< 0.191 0.191 0.000> weight= 0.016 ks=< 0.000 0.200 0.000 >, k=< 0.000 0.191 0.000> weight= 0.016 ks=< 0.200 -0.200 0.000 >, k=< 0.191 -0.191 0.000> weight= 0.016 ks=< 0.400 -0.200 0.000 >, k=< 0.382 -0.191 0.000> weight= 0.016 ks=< 0.400 0.000 0.000 >, k=< 0.382 0.000 0.000> weight= 0.016 ks=< 0.200 0.000 0.000 >, k=< 0.191 0.000 0.000> weight= 0.008 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13613 waves 13613 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4817 waves 4817 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4817 waves 4817 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4821 waves 4821 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 15 cutoff= 50.000 fft= 32x 32x 32( 4817 waves 4817 per task) wavefnc 16 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 17 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 18 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 19 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 20 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 21 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 22 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 23 cutoff= 50.000 fft= 32x 32x 32( 4817 waves 4817 per task) wavefnc 24 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 25 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 26 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 27 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 28 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 29 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 30 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 31 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 32 cutoff= 50.000 fft= 32x 32x 32( 4836 waves 4836 per task) wavefnc 33 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 34 cutoff= 50.000 fft= 32x 32x 32( 4836 waves 4836 per task) wavefnc 35 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 36 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 37 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 38 cutoff= 50.000 fft= 32x 32x 32( 4809 waves 4809 per task) wavefnc 39 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 40 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 41 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 42 cutoff= 50.000 fft= 32x 32x 32( 4836 waves 4836 per task) wavefnc 43 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 44 cutoff= 50.000 fft= 32x 32x 32( 4836 waves 4836 per task) wavefnc 45 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 46 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 47 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 48 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 49 cutoff= 50.000 fft= 32x 32x 32( 4798 waves 4798 per task) wavefnc 50 cutoff= 50.000 fft= 32x 32x 32( 4804 waves 4804 per task) wavefnc 51 cutoff= 50.000 fft= 32x 32x 32( 4817 waves 4817 per task) wavefnc 52 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 53 cutoff= 50.000 fft= 32x 32x 32( 4821 waves 4821 per task) wavefnc 54 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 55 cutoff= 50.000 fft= 32x 32x 32( 4817 waves 4817 per task) wavefnc 56 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 57 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 58 cutoff= 50.000 fft= 32x 32x 32( 4809 waves 4809 per task) wavefnc 59 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 60 cutoff= 50.000 fft= 32x 32x 32( 4800 waves 4800 per task) wavefnc 61 cutoff= 50.000 fft= 32x 32x 32( 4821 waves 4821 per task) wavefnc 62 cutoff= 50.000 fft= 32x 32x 32( 4809 waves 4809 per task) wavefnc 63 cutoff= 50.000 fft= 32x 32x 32( 4801 waves 4801 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 19:17:16 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713541534E+03 -0.23514E-02 0.62199E-04 0.59345E-03 2 -0.1713547112E+03 -0.55775E-03 0.34380E-04 0.34369E-03 3 -0.1713550344E+03 -0.32322E-03 0.18582E-04 0.19501E-03 4 -0.1713552023E+03 -0.16786E-03 0.10542E-04 0.11471E-03 5 -0.1713553271E+03 -0.12482E-03 0.57203E-05 0.64197E-04 6 -0.1713554084E+03 -0.81311E-04 0.31249E-05 0.35366E-04 7 -0.1713554661E+03 -0.57645E-04 0.15813E-05 0.17846E-04 8 -0.1713555054E+03 -0.39314E-04 0.82438E-06 0.84897E-05 9 -0.1713555231E+03 -0.17759E-04 0.46545E-06 0.42975E-05 10 -0.1713555368E+03 -0.13660E-04 0.12111E-05 0.20765E-05 11 -0.1713555400E+03 -0.32444E-05 0.17265E-05 0.68979E-06 12 -0.1713555418E+03 -0.17414E-05 0.32165E-07 0.14661E-06 13 -0.1713555423E+03 -0.56468E-06 0.23066E-07 0.83261E-07 14 -0.1713555427E+03 -0.34617E-06 0.12069E-07 0.45469E-07 15 -0.1713555429E+03 -0.24243E-06 0.23688E-08 0.20963E-07 16 -0.1713555431E+03 -0.18354E-06 0.63898E-09 0.12886E-07 17 -0.1713555432E+03 -0.12457E-06 0.80806E-09 0.86075E-08 18 -0.1713555433E+03 -0.90610E-07 0.94587E-09 0.57791E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 19:20:02 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713562003E+03 ( -0.42839E+02/ion) total orbital energy: 0.1965893119E+02 ( 0.81912E+00/electron) hartree energy : 0.2389582080E+02 ( 0.99566E+00/electron) exc-corr energy : -0.6522737282E+02 ( -0.27178E+01/electron) ion-ion energy : -0.1393825303E+03 ( -0.34846E+02/ion) smearing energy : -0.6569501966E-03 ( -0.27373E-04/electron) K.S. kinetic energy : 0.1540154713E+03 ( 0.64173E+01/electron) K.S. V_l energy : 0.5363384077E+02 ( 0.22347E+01/electron) K.S. V_nl energy : -0.1596375826E+03 ( -0.66516E+01/electron) K.S. V_Hart energy : 0.4779164160E+02 ( 0.19913E+01/electron) K.S. V_xc energy : -0.3748975610E+02 ( -0.15621E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.6213782002E+00 Fermi energy = 0.5713037E+00 ( 15.546eV) Brillouin zone point: 1 weight= 0.016000 k =< 0.400 0.400 0.400> . =< 0.382 0.382 0.382> orbital energies: 0.6189230E+00 ( 16.842eV) occ=0.000 0.6189197E+00 ( 16.842eV) occ=0.000 0.6189164E+00 ( 16.842eV) occ=0.000 0.5718911E+00 ( 15.562eV) occ=0.345 0.5718811E+00 ( 15.562eV) occ=0.345 0.5718768E+00 ( 15.562eV) occ=0.346 0.5659133E+00 ( 15.399eV) occ=0.995 0.5659105E+00 ( 15.399eV) occ=0.995 0.5219776E+00 ( 14.204eV) occ=1.000 0.5196963E+00 ( 14.142eV) occ=1.000 0.5196911E+00 ( 14.142eV) occ=1.000 0.5196869E+00 ( 14.142eV) occ=1.000 0.5048394E+00 ( 13.737eV) occ=1.000 0.5048357E+00 ( 13.737eV) occ=1.000 0.5048237E+00 ( 13.737eV) occ=1.000 0.5011423E+00 ( 13.637eV) occ=1.000 0.5011297E+00 ( 13.637eV) occ=1.000 0.4915077E+00 ( 13.375eV) occ=1.000 0.4915037E+00 ( 13.375eV) occ=1.000 0.4914990E+00 ( 13.374eV) occ=1.000 0.4106513E+00 ( 11.174eV) occ=1.000 0.4106478E+00 ( 11.174eV) occ=1.000 0.4106468E+00 ( 11.174eV) occ=1.000 0.3930628E+00 ( 10.696eV) occ=1.000 Brillouin zone point: 2 weight= 0.016000 k =< 0.200 0.400 0.400> . =< 0.191 0.382 0.382> orbital energies: 0.6877309E+00 ( 18.714eV) occ=0.000 0.6274322E+00 ( 17.073eV) occ=0.000 0.6274292E+00 ( 17.073eV) occ=0.000 0.5781420E+00 ( 15.732eV) occ=0.001 0.5643326E+00 ( 15.356eV) occ=0.999 0.5631853E+00 ( 15.325eV) occ=1.000 0.5631823E+00 ( 15.325eV) occ=1.000 0.5486596E+00 ( 14.930eV) occ=1.000 0.5187504E+00 ( 14.116eV) occ=1.000 0.5177338E+00 ( 14.088eV) occ=1.000 0.5177300E+00 ( 14.088eV) occ=1.000 0.5093182E+00 ( 13.859eV) occ=1.000 0.5006090E+00 ( 13.622eV) occ=1.000 0.4967867E+00 ( 13.518eV) occ=1.000 0.4918775E+00 ( 13.385eV) occ=1.000 0.4918741E+00 ( 13.385eV) occ=1.000 0.4858362E+00 ( 13.220eV) occ=1.000 0.4782879E+00 ( 13.015eV) occ=1.000 0.4782839E+00 ( 13.015eV) occ=1.000 0.4737074E+00 ( 12.890eV) occ=1.000 0.4322900E+00 ( 11.763eV) occ=1.000 0.4185516E+00 ( 11.389eV) occ=1.000 0.4185501E+00 ( 11.389eV) occ=1.000 0.3787213E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 3 weight= 0.016000 k =< 0.000 0.400 0.400> . =< 0.000 0.382 0.382> orbital energies: 0.6997447E+00 ( 19.041eV) occ=0.000 0.6304067E+00 ( 17.154eV) occ=0.000 0.6304048E+00 ( 17.154eV) occ=0.000 0.5845665E+00 ( 15.907eV) occ=0.000 0.5535098E+00 ( 15.062eV) occ=1.000 0.5466875E+00 ( 14.876eV) occ=1.000 0.5466841E+00 ( 14.876eV) occ=1.000 0.5338896E+00 ( 14.528eV) occ=1.000 0.5338874E+00 ( 14.528eV) occ=1.000 0.5316099E+00 ( 14.466eV) occ=1.000 0.5292107E+00 ( 14.401eV) occ=1.000 0.5250533E+00 ( 14.288eV) occ=1.000 0.4985308E+00 ( 13.566eV) occ=1.000 0.4814182E+00 ( 13.100eV) occ=1.000 0.4814153E+00 ( 13.100eV) occ=1.000 0.4811574E+00 ( 13.093eV) occ=1.000 0.4744157E+00 ( 12.910eV) occ=1.000 0.4679462E+00 ( 12.734eV) occ=1.000 0.4679442E+00 ( 12.734eV) occ=1.000 0.4658602E+00 ( 12.677eV) occ=1.000 0.4474288E+00 ( 12.175eV) occ=1.000 0.4246874E+00 ( 11.556eV) occ=1.000 0.4246838E+00 ( 11.556eV) occ=1.000 0.3719628E+00 ( 10.122eV) occ=1.000 Brillouin zone point: 4 weight= 0.016000 k =< -0.200 0.400 0.400> . =< -0.191 0.382 0.382> orbital energies: 0.6877317E+00 ( 18.714eV) occ=0.000 0.6274316E+00 ( 17.073eV) occ=0.000 0.6274291E+00 ( 17.073eV) occ=0.000 0.5781423E+00 ( 15.732eV) occ=0.001 0.5643333E+00 ( 15.356eV) occ=0.999 0.5631855E+00 ( 15.325eV) occ=1.000 0.5631828E+00 ( 15.325eV) occ=1.000 0.5486597E+00 ( 14.930eV) occ=1.000 0.5187508E+00 ( 14.116eV) occ=1.000 0.5177354E+00 ( 14.088eV) occ=1.000 0.5177311E+00 ( 14.088eV) occ=1.000 0.5093172E+00 ( 13.859eV) occ=1.000 0.5006100E+00 ( 13.622eV) occ=1.000 0.4967881E+00 ( 13.518eV) occ=1.000 0.4918766E+00 ( 13.385eV) occ=1.000 0.4918737E+00 ( 13.385eV) occ=1.000 0.4858350E+00 ( 13.220eV) occ=1.000 0.4782877E+00 ( 13.015eV) occ=1.000 0.4782838E+00 ( 13.015eV) occ=1.000 0.4737070E+00 ( 12.890eV) occ=1.000 0.4322897E+00 ( 11.763eV) occ=1.000 0.4185508E+00 ( 11.389eV) occ=1.000 0.4185503E+00 ( 11.389eV) occ=1.000 0.3787203E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 5 weight= 0.016000 k =< -0.400 0.400 0.400> . =< -0.382 0.382 0.382> orbital energies: 0.6189225E+00 ( 16.842eV) occ=0.000 0.6189211E+00 ( 16.842eV) occ=0.000 0.6189162E+00 ( 16.842eV) occ=0.000 0.5718918E+00 ( 15.562eV) occ=0.345 0.5718819E+00 ( 15.562eV) occ=0.345 0.5718775E+00 ( 15.562eV) occ=0.346 0.5659133E+00 ( 15.399eV) occ=0.995 0.5659104E+00 ( 15.399eV) occ=0.995 0.5219750E+00 ( 14.204eV) occ=1.000 0.5196959E+00 ( 14.142eV) occ=1.000 0.5196931E+00 ( 14.142eV) occ=1.000 0.5196866E+00 ( 14.142eV) occ=1.000 0.5048407E+00 ( 13.738eV) occ=1.000 0.5048372E+00 ( 13.737eV) occ=1.000 0.5048252E+00 ( 13.737eV) occ=1.000 0.5011423E+00 ( 13.637eV) occ=1.000 0.5011301E+00 ( 13.637eV) occ=1.000 0.4915065E+00 ( 13.375eV) occ=1.000 0.4915020E+00 ( 13.375eV) occ=1.000 0.4914980E+00 ( 13.374eV) occ=1.000 0.4106513E+00 ( 11.174eV) occ=1.000 0.4106485E+00 ( 11.174eV) occ=1.000 0.4106465E+00 ( 11.174eV) occ=1.000 0.3930616E+00 ( 10.696eV) occ=1.000 Brillouin zone point: 6 weight= 0.016000 k =< 0.400 0.200 0.400> . =< 0.382 0.191 0.382> orbital energies: 0.6877381E+00 ( 18.714eV) occ=0.000 0.6274352E+00 ( 17.074eV) occ=0.000 0.6274309E+00 ( 17.073eV) occ=0.000 0.5781439E+00 ( 15.732eV) occ=0.001 0.5643322E+00 ( 15.356eV) occ=0.999 0.5631855E+00 ( 15.325eV) occ=1.000 0.5631826E+00 ( 15.325eV) occ=1.000 0.5486595E+00 ( 14.930eV) occ=1.000 0.5187526E+00 ( 14.116eV) occ=1.000 0.5177380E+00 ( 14.088eV) occ=1.000 0.5177321E+00 ( 14.088eV) occ=1.000 0.5093208E+00 ( 13.859eV) occ=1.000 0.5006071E+00 ( 13.622eV) occ=1.000 0.4967846E+00 ( 13.518eV) occ=1.000 0.4918761E+00 ( 13.385eV) occ=1.000 0.4918693E+00 ( 13.385eV) occ=1.000 0.4858354E+00 ( 13.220eV) occ=1.000 0.4782863E+00 ( 13.015eV) occ=1.000 0.4782859E+00 ( 13.015eV) occ=1.000 0.4737082E+00 ( 12.890eV) occ=1.000 0.4322905E+00 ( 11.763eV) occ=1.000 0.4185524E+00 ( 11.389eV) occ=1.000 0.4185501E+00 ( 11.389eV) occ=1.000 0.3787236E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 7 weight= 0.016000 k =< 0.200 0.200 0.400> . =< 0.191 0.191 0.382> orbital energies: 0.7307633E+00 ( 19.885eV) occ=0.000 0.7307563E+00 ( 19.885eV) occ=0.000 0.5882820E+00 ( 16.008eV) occ=0.000 0.5697840E+00 ( 15.505eV) occ=0.812 0.5695687E+00 ( 15.499eV) occ=0.843 0.5695494E+00 ( 15.498eV) occ=0.844 0.5571472E+00 ( 15.161eV) occ=1.000 0.5467043E+00 ( 14.877eV) occ=1.000 0.5328597E+00 ( 14.500eV) occ=1.000 0.5328363E+00 ( 14.499eV) occ=1.000 0.5262933E+00 ( 14.321eV) occ=1.000 0.5132518E+00 ( 13.966eV) occ=1.000 0.5059084E+00 ( 13.767eV) occ=1.000 0.4975075E+00 ( 13.538eV) occ=1.000 0.4898446E+00 ( 13.329eV) occ=1.000 0.4898268E+00 ( 13.329eV) occ=1.000 0.4786565E+00 ( 13.025eV) occ=1.000 0.4626988E+00 ( 12.591eV) occ=1.000 0.4584232E+00 ( 12.474eV) occ=1.000 0.4584079E+00 ( 12.474eV) occ=1.000 0.4436233E+00 ( 12.072eV) occ=1.000 0.4436117E+00 ( 12.071eV) occ=1.000 0.4014811E+00 ( 10.925eV) occ=1.000 0.3406572E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 8 weight= 0.016000 k =< 0.000 0.200 0.400> . =< 0.000 0.191 0.382> orbital energies: 0.8106804E+00 ( 22.060eV) occ=0.000 0.7232051E+00 ( 19.680eV) occ=0.000 0.5829816E+00 ( 15.864eV) occ=0.000 0.5685607E+00 ( 15.471eV) occ=0.936 0.5681692E+00 ( 15.461eV) occ=0.956 0.5590137E+00 ( 15.212eV) occ=1.000 0.5480935E+00 ( 14.915eV) occ=1.000 0.5454144E+00 ( 14.842eV) occ=1.000 0.5438544E+00 ( 14.799eV) occ=1.000 0.5410689E+00 ( 14.723eV) occ=1.000 0.5314992E+00 ( 14.463eV) occ=1.000 0.5226580E+00 ( 14.222eV) occ=1.000 0.5079306E+00 ( 13.822eV) occ=1.000 0.5017967E+00 ( 13.655eV) occ=1.000 0.4899234E+00 ( 13.332eV) occ=1.000 0.4815878E+00 ( 13.105eV) occ=1.000 0.4756098E+00 ( 12.942eV) occ=1.000 0.4607412E+00 ( 12.538eV) occ=1.000 0.4572587E+00 ( 12.443eV) occ=1.000 0.4552089E+00 ( 12.387eV) occ=1.000 0.4467602E+00 ( 12.157eV) occ=1.000 0.4425882E+00 ( 12.044eV) occ=1.000 0.3923185E+00 ( 10.676eV) occ=1.000 0.3254866E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 9 weight= 0.016000 k =< -0.200 0.200 0.400> . =< -0.191 0.191 0.382> orbital energies: 0.7307677E+00 ( 19.885eV) occ=0.000 0.7307541E+00 ( 19.885eV) occ=0.000 0.5882823E+00 ( 16.008eV) occ=0.000 0.5697844E+00 ( 15.505eV) occ=0.811 0.5695689E+00 ( 15.499eV) occ=0.843 0.5695495E+00 ( 15.498eV) occ=0.844 0.5571476E+00 ( 15.161eV) occ=1.000 0.5467055E+00 ( 14.877eV) occ=1.000 0.5328600E+00 ( 14.500eV) occ=1.000 0.5328366E+00 ( 14.499eV) occ=1.000 0.5262940E+00 ( 14.321eV) occ=1.000 0.5132501E+00 ( 13.966eV) occ=1.000 0.5059091E+00 ( 13.767eV) occ=1.000 0.4975077E+00 ( 13.538eV) occ=1.000 0.4898452E+00 ( 13.329eV) occ=1.000 0.4898273E+00 ( 13.329eV) occ=1.000 0.4786558E+00 ( 13.025eV) occ=1.000 0.4626990E+00 ( 12.591eV) occ=1.000 0.4584228E+00 ( 12.474eV) occ=1.000 0.4584075E+00 ( 12.474eV) occ=1.000 0.4436229E+00 ( 12.072eV) occ=1.000 0.4436113E+00 ( 12.071eV) occ=1.000 0.4014824E+00 ( 10.925eV) occ=1.000 0.3406557E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 10 weight= 0.016000 k =< -0.400 0.200 0.400> . =< -0.382 0.191 0.382> orbital energies: 0.6877321E+00 ( 18.714eV) occ=0.000 0.6274389E+00 ( 17.074eV) occ=0.000 0.6274345E+00 ( 17.073eV) occ=0.000 0.5781425E+00 ( 15.732eV) occ=0.001 0.5643329E+00 ( 15.356eV) occ=0.999 0.5631849E+00 ( 15.325eV) occ=1.000 0.5631820E+00 ( 15.325eV) occ=1.000 0.5486608E+00 ( 14.930eV) occ=1.000 0.5187553E+00 ( 14.116eV) occ=1.000 0.5177363E+00 ( 14.088eV) occ=1.000 0.5177302E+00 ( 14.088eV) occ=1.000 0.5093237E+00 ( 13.860eV) occ=1.000 0.5006038E+00 ( 13.622eV) occ=1.000 0.4967835E+00 ( 13.518eV) occ=1.000 0.4918776E+00 ( 13.385eV) occ=1.000 0.4918709E+00 ( 13.385eV) occ=1.000 0.4858347E+00 ( 13.220eV) occ=1.000 0.4782871E+00 ( 13.015eV) occ=1.000 0.4782868E+00 ( 13.015eV) occ=1.000 0.4737064E+00 ( 12.890eV) occ=1.000 0.4322890E+00 ( 11.763eV) occ=1.000 0.4185539E+00 ( 11.390eV) occ=1.000 0.4185518E+00 ( 11.389eV) occ=1.000 0.3787213E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 11 weight= 0.016000 k =< 0.400 0.000 0.400> . =< 0.382 0.000 0.382> orbital energies: 0.6997568E+00 ( 19.042eV) occ=0.000 0.6304116E+00 ( 17.155eV) occ=0.000 0.6304071E+00 ( 17.154eV) occ=0.000 0.5845684E+00 ( 15.907eV) occ=0.000 0.5535112E+00 ( 15.062eV) occ=1.000 0.5466894E+00 ( 14.876eV) occ=1.000 0.5466851E+00 ( 14.876eV) occ=1.000 0.5338920E+00 ( 14.528eV) occ=1.000 0.5338890E+00 ( 14.528eV) occ=1.000 0.5316097E+00 ( 14.466eV) occ=1.000 0.5292128E+00 ( 14.401eV) occ=1.000 0.5250545E+00 ( 14.288eV) occ=1.000 0.4985299E+00 ( 13.566eV) occ=1.000 0.4814181E+00 ( 13.100eV) occ=1.000 0.4814125E+00 ( 13.100eV) occ=1.000 0.4811517E+00 ( 13.093eV) occ=1.000 0.4744136E+00 ( 12.910eV) occ=1.000 0.4679444E+00 ( 12.734eV) occ=1.000 0.4679410E+00 ( 12.733eV) occ=1.000 0.4658615E+00 ( 12.677eV) occ=1.000 0.4474326E+00 ( 12.175eV) occ=1.000 0.4246890E+00 ( 11.556eV) occ=1.000 0.4246865E+00 ( 11.556eV) occ=1.000 0.3719672E+00 ( 10.122eV) occ=1.000 Brillouin zone point: 12 weight= 0.016000 k =< 0.200 0.000 0.400> . =< 0.191 0.000 0.382> orbital energies: 0.8107127E+00 ( 22.061eV) occ=0.000 0.7232169E+00 ( 19.680eV) occ=0.000 0.5829829E+00 ( 15.864eV) occ=0.000 0.5685614E+00 ( 15.471eV) occ=0.936 0.5681690E+00 ( 15.461eV) occ=0.956 0.5590125E+00 ( 15.212eV) occ=1.000 0.5480946E+00 ( 14.915eV) occ=1.000 0.5454153E+00 ( 14.842eV) occ=1.000 0.5438558E+00 ( 14.799eV) occ=1.000 0.5410688E+00 ( 14.723eV) occ=1.000 0.5315012E+00 ( 14.463eV) occ=1.000 0.5226610E+00 ( 14.222eV) occ=1.000 0.5079279E+00 ( 13.822eV) occ=1.000 0.5017943E+00 ( 13.655eV) occ=1.000 0.4899179E+00 ( 13.331eV) occ=1.000 0.4815902E+00 ( 13.105eV) occ=1.000 0.4756091E+00 ( 12.942eV) occ=1.000 0.4607387E+00 ( 12.537eV) occ=1.000 0.4572578E+00 ( 12.443eV) occ=1.000 0.4552123E+00 ( 12.387eV) occ=1.000 0.4467606E+00 ( 12.157eV) occ=1.000 0.4425892E+00 ( 12.044eV) occ=1.000 0.3923188E+00 ( 10.676eV) occ=1.000 0.3254883E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 13 weight= 0.016000 k =< 0.000 0.000 0.400> . =< 0.000 0.000 0.382> orbital energies: 0.8208663E+00 ( 22.337eV) occ=0.000 0.8208449E+00 ( 22.337eV) occ=0.000 0.5785689E+00 ( 15.744eV) occ=0.001 0.5785408E+00 ( 15.743eV) occ=0.001 0.5613815E+00 ( 15.276eV) occ=1.000 0.5526859E+00 ( 15.039eV) occ=1.000 0.5454370E+00 ( 14.842eV) occ=1.000 0.5454367E+00 ( 14.842eV) occ=1.000 0.5439443E+00 ( 14.802eV) occ=1.000 0.5439206E+00 ( 14.801eV) occ=1.000 0.5242979E+00 ( 14.267eV) occ=1.000 0.5220695E+00 ( 14.206eV) occ=1.000 0.5220659E+00 ( 14.206eV) occ=1.000 0.5218885E+00 ( 14.201eV) occ=1.000 0.4924010E+00 ( 13.399eV) occ=1.000 0.4923963E+00 ( 13.399eV) occ=1.000 0.4747866E+00 ( 12.920eV) occ=1.000 0.4577632E+00 ( 12.456eV) occ=1.000 0.4577603E+00 ( 12.456eV) occ=1.000 0.4533670E+00 ( 12.337eV) occ=1.000 0.4383091E+00 ( 11.927eV) occ=1.000 0.4382922E+00 ( 11.927eV) occ=1.000 0.3783699E+00 ( 10.296eV) occ=1.000 0.3079947E+00 ( 8.381eV) occ=1.000 Brillouin zone point: 14 weight= 0.016000 k =< -0.200 0.000 0.400> . =< -0.191 0.000 0.382> orbital energies: 0.8524248E+00 ( 23.196eV) occ=0.000 0.7232230E+00 ( 19.680eV) occ=0.000 0.5829841E+00 ( 15.864eV) occ=0.000 0.5685617E+00 ( 15.471eV) occ=0.936 0.5681686E+00 ( 15.461eV) occ=0.956 0.5590131E+00 ( 15.212eV) occ=1.000 0.5480940E+00 ( 14.915eV) occ=1.000 0.5454147E+00 ( 14.842eV) occ=1.000 0.5438549E+00 ( 14.799eV) occ=1.000 0.5410706E+00 ( 14.723eV) occ=1.000 0.5315023E+00 ( 14.463eV) occ=1.000 0.5226624E+00 ( 14.222eV) occ=1.000 0.5079252E+00 ( 13.821eV) occ=1.000 0.5017959E+00 ( 13.655eV) occ=1.000 0.4899189E+00 ( 13.331eV) occ=1.000 0.4815920E+00 ( 13.105eV) occ=1.000 0.4756087E+00 ( 12.942eV) occ=1.000 0.4607380E+00 ( 12.537eV) occ=1.000 0.4572575E+00 ( 12.443eV) occ=1.000 0.4552103E+00 ( 12.387eV) occ=1.000 0.4467596E+00 ( 12.157eV) occ=1.000 0.4425900E+00 ( 12.044eV) occ=1.000 0.3923203E+00 ( 10.676eV) occ=1.000 0.3254866E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 15 weight= 0.016000 k =< 0.400 0.000 -0.400> . =< 0.382 0.000 -0.382> orbital energies: 0.6997492E+00 ( 19.041eV) occ=0.000 0.6304158E+00 ( 17.155eV) occ=0.000 0.6304113E+00 ( 17.154eV) occ=0.000 0.5845669E+00 ( 15.907eV) occ=0.000 0.5535117E+00 ( 15.062eV) occ=1.000 0.5466885E+00 ( 14.876eV) occ=1.000 0.5466843E+00 ( 14.876eV) occ=1.000 0.5338900E+00 ( 14.528eV) occ=1.000 0.5338869E+00 ( 14.528eV) occ=1.000 0.5316127E+00 ( 14.466eV) occ=1.000 0.5292143E+00 ( 14.401eV) occ=1.000 0.5250572E+00 ( 14.288eV) occ=1.000 0.4985265E+00 ( 13.566eV) occ=1.000 0.4814202E+00 ( 13.100eV) occ=1.000 0.4814146E+00 ( 13.100eV) occ=1.000 0.4811530E+00 ( 13.093eV) occ=1.000 0.4744137E+00 ( 12.910eV) occ=1.000 0.4679436E+00 ( 12.733eV) occ=1.000 0.4679401E+00 ( 12.733eV) occ=1.000 0.4658596E+00 ( 12.677eV) occ=1.000 0.4474292E+00 ( 12.175eV) occ=1.000 0.4246919E+00 ( 11.557eV) occ=1.000 0.4246894E+00 ( 11.556eV) occ=1.000 0.3719641E+00 ( 10.122eV) occ=1.000 Brillouin zone point: 16 weight= 0.016000 k =< 0.400 -0.200 0.400> . =< 0.382 -0.191 0.382> orbital energies: 0.6877384E+00 ( 18.714eV) occ=0.000 0.6274351E+00 ( 17.074eV) occ=0.000 0.6274310E+00 ( 17.073eV) occ=0.000 0.5781439E+00 ( 15.732eV) occ=0.001 0.5643323E+00 ( 15.356eV) occ=0.999 0.5631855E+00 ( 15.325eV) occ=1.000 0.5631827E+00 ( 15.325eV) occ=1.000 0.5486594E+00 ( 14.930eV) occ=1.000 0.5187526E+00 ( 14.116eV) occ=1.000 0.5177382E+00 ( 14.088eV) occ=1.000 0.5177320E+00 ( 14.088eV) occ=1.000 0.5093208E+00 ( 13.859eV) occ=1.000 0.5006072E+00 ( 13.622eV) occ=1.000 0.4967846E+00 ( 13.518eV) occ=1.000 0.4918759E+00 ( 13.385eV) occ=1.000 0.4918693E+00 ( 13.385eV) occ=1.000 0.4858353E+00 ( 13.220eV) occ=1.000 0.4782861E+00 ( 13.015eV) occ=1.000 0.4782860E+00 ( 13.015eV) occ=1.000 0.4737082E+00 ( 12.890eV) occ=1.000 0.4322905E+00 ( 11.763eV) occ=1.000 0.4185522E+00 ( 11.389eV) occ=1.000 0.4185503E+00 ( 11.389eV) occ=1.000 0.3787236E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 17 weight= 0.016000 k =< 0.200 -0.200 0.400> . =< 0.191 -0.191 0.382> orbital energies: 0.7307628E+00 ( 19.885eV) occ=0.000 0.7307570E+00 ( 19.885eV) occ=0.000 0.5882821E+00 ( 16.008eV) occ=0.000 0.5697840E+00 ( 15.505eV) occ=0.812 0.5695688E+00 ( 15.499eV) occ=0.843 0.5695494E+00 ( 15.498eV) occ=0.844 0.5571472E+00 ( 15.161eV) occ=1.000 0.5467045E+00 ( 14.877eV) occ=1.000 0.5328595E+00 ( 14.500eV) occ=1.000 0.5328362E+00 ( 14.499eV) occ=1.000 0.5262933E+00 ( 14.321eV) occ=1.000 0.5132513E+00 ( 13.966eV) occ=1.000 0.5059088E+00 ( 13.767eV) occ=1.000 0.4975077E+00 ( 13.538eV) occ=1.000 0.4898445E+00 ( 13.329eV) occ=1.000 0.4898268E+00 ( 13.329eV) occ=1.000 0.4786564E+00 ( 13.025eV) occ=1.000 0.4626988E+00 ( 12.591eV) occ=1.000 0.4584232E+00 ( 12.474eV) occ=1.000 0.4584078E+00 ( 12.474eV) occ=1.000 0.4436234E+00 ( 12.072eV) occ=1.000 0.4436118E+00 ( 12.071eV) occ=1.000 0.4014815E+00 ( 10.925eV) occ=1.000 0.3406571E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 18 weight= 0.016000 k =< 0.000 -0.200 0.400> . =< 0.000 -0.191 0.382> orbital energies: 0.8524460E+00 ( 23.196eV) occ=0.000 0.7232061E+00 ( 19.680eV) occ=0.000 0.5829818E+00 ( 15.864eV) occ=0.000 0.5685608E+00 ( 15.471eV) occ=0.936 0.5681691E+00 ( 15.461eV) occ=0.956 0.5590138E+00 ( 15.212eV) occ=1.000 0.5480934E+00 ( 14.914eV) occ=1.000 0.5454142E+00 ( 14.842eV) occ=1.000 0.5438543E+00 ( 14.799eV) occ=1.000 0.5410692E+00 ( 14.723eV) occ=1.000 0.5314994E+00 ( 14.463eV) occ=1.000 0.5226583E+00 ( 14.222eV) occ=1.000 0.5079302E+00 ( 13.822eV) occ=1.000 0.5017970E+00 ( 13.655eV) occ=1.000 0.4899236E+00 ( 13.332eV) occ=1.000 0.4815881E+00 ( 13.105eV) occ=1.000 0.4756097E+00 ( 12.942eV) occ=1.000 0.4607411E+00 ( 12.538eV) occ=1.000 0.4572586E+00 ( 12.443eV) occ=1.000 0.4552086E+00 ( 12.387eV) occ=1.000 0.4467600E+00 ( 12.157eV) occ=1.000 0.4425883E+00 ( 12.044eV) occ=1.000 0.3923187E+00 ( 10.676eV) occ=1.000 0.3254864E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 19 weight= 0.016000 k =< 0.200 0.200 -0.400> . =< 0.191 0.191 -0.382> orbital energies: 0.7307674E+00 ( 19.885eV) occ=0.000 0.7307548E+00 ( 19.885eV) occ=0.000 0.5882823E+00 ( 16.008eV) occ=0.000 0.5697844E+00 ( 15.505eV) occ=0.811 0.5695689E+00 ( 15.499eV) occ=0.843 0.5695496E+00 ( 15.498eV) occ=0.844 0.5571478E+00 ( 15.161eV) occ=1.000 0.5467057E+00 ( 14.877eV) occ=1.000 0.5328603E+00 ( 14.500eV) occ=1.000 0.5328369E+00 ( 14.499eV) occ=1.000 0.5262943E+00 ( 14.321eV) occ=1.000 0.5132500E+00 ( 13.966eV) occ=1.000 0.5059089E+00 ( 13.767eV) occ=1.000 0.4975075E+00 ( 13.538eV) occ=1.000 0.4898456E+00 ( 13.329eV) occ=1.000 0.4898275E+00 ( 13.329eV) occ=1.000 0.4786557E+00 ( 13.025eV) occ=1.000 0.4626991E+00 ( 12.591eV) occ=1.000 0.4584227E+00 ( 12.474eV) occ=1.000 0.4584074E+00 ( 12.474eV) occ=1.000 0.4436226E+00 ( 12.072eV) occ=1.000 0.4436110E+00 ( 12.071eV) occ=1.000 0.4014824E+00 ( 10.925eV) occ=1.000 0.3406553E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 20 weight= 0.016000 k =< 0.400 0.200 -0.400> . =< 0.382 0.191 -0.382> orbital energies: 0.6877324E+00 ( 18.714eV) occ=0.000 0.6274388E+00 ( 17.074eV) occ=0.000 0.6274345E+00 ( 17.073eV) occ=0.000 0.5781426E+00 ( 15.732eV) occ=0.001 0.5643330E+00 ( 15.356eV) occ=0.999 0.5631849E+00 ( 15.325eV) occ=1.000 0.5631821E+00 ( 15.325eV) occ=1.000 0.5486609E+00 ( 14.930eV) occ=1.000 0.5187555E+00 ( 14.116eV) occ=1.000 0.5177368E+00 ( 14.088eV) occ=1.000 0.5177308E+00 ( 14.088eV) occ=1.000 0.5093233E+00 ( 13.860eV) occ=1.000 0.5006041E+00 ( 13.622eV) occ=1.000 0.4967840E+00 ( 13.518eV) occ=1.000 0.4918774E+00 ( 13.385eV) occ=1.000 0.4918706E+00 ( 13.385eV) occ=1.000 0.4858344E+00 ( 13.220eV) occ=1.000 0.4782871E+00 ( 13.015eV) occ=1.000 0.4782869E+00 ( 13.015eV) occ=1.000 0.4737063E+00 ( 12.890eV) occ=1.000 0.4322889E+00 ( 11.763eV) occ=1.000 0.4185538E+00 ( 11.390eV) occ=1.000 0.4185517E+00 ( 11.389eV) occ=1.000 0.3787209E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 21 weight= 0.016000 k =< 0.400 -0.400 0.400> . =< 0.382 -0.382 0.382> orbital energies: 0.6189230E+00 ( 16.842eV) occ=0.000 0.6189194E+00 ( 16.842eV) occ=0.000 0.6189167E+00 ( 16.842eV) occ=0.000 0.5718912E+00 ( 15.562eV) occ=0.345 0.5718812E+00 ( 15.562eV) occ=0.345 0.5718769E+00 ( 15.562eV) occ=0.346 0.5659135E+00 ( 15.399eV) occ=0.995 0.5659104E+00 ( 15.399eV) occ=0.995 0.5219774E+00 ( 14.204eV) occ=1.000 0.5196961E+00 ( 14.142eV) occ=1.000 0.5196913E+00 ( 14.142eV) occ=1.000 0.5196868E+00 ( 14.142eV) occ=1.000 0.5048393E+00 ( 13.737eV) occ=1.000 0.5048357E+00 ( 13.737eV) occ=1.000 0.5048239E+00 ( 13.737eV) occ=1.000 0.5011416E+00 ( 13.637eV) occ=1.000 0.5011305E+00 ( 13.637eV) occ=1.000 0.4915075E+00 ( 13.375eV) occ=1.000 0.4915036E+00 ( 13.375eV) occ=1.000 0.4914991E+00 ( 13.374eV) occ=1.000 0.4106513E+00 ( 11.174eV) occ=1.000 0.4106479E+00 ( 11.174eV) occ=1.000 0.4106467E+00 ( 11.174eV) occ=1.000 0.3930628E+00 ( 10.696eV) occ=1.000 Brillouin zone point: 22 weight= 0.016000 k =< 0.200 -0.400 0.400> . =< 0.191 -0.382 0.382> orbital energies: 0.6877300E+00 ( 18.714eV) occ=0.000 0.6274328E+00 ( 17.073eV) occ=0.000 0.6274298E+00 ( 17.073eV) occ=0.000 0.5781418E+00 ( 15.732eV) occ=0.001 0.5643328E+00 ( 15.356eV) occ=0.999 0.5631852E+00 ( 15.325eV) occ=1.000 0.5631822E+00 ( 15.325eV) occ=1.000 0.5486597E+00 ( 14.930eV) occ=1.000 0.5187507E+00 ( 14.116eV) occ=1.000 0.5177334E+00 ( 14.088eV) occ=1.000 0.5177294E+00 ( 14.088eV) occ=1.000 0.5093189E+00 ( 13.859eV) occ=1.000 0.5006084E+00 ( 13.622eV) occ=1.000 0.4967863E+00 ( 13.518eV) occ=1.000 0.4918778E+00 ( 13.385eV) occ=1.000 0.4918745E+00 ( 13.385eV) occ=1.000 0.4858361E+00 ( 13.220eV) occ=1.000 0.4782880E+00 ( 13.015eV) occ=1.000 0.4782841E+00 ( 13.015eV) occ=1.000 0.4737071E+00 ( 12.890eV) occ=1.000 0.4322898E+00 ( 11.763eV) occ=1.000 0.4185518E+00 ( 11.389eV) occ=1.000 0.4185505E+00 ( 11.389eV) occ=1.000 0.3787211E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 23 weight= 0.016000 k =< 0.000 0.400 -0.400> . =< 0.000 0.382 -0.382> orbital energies: 0.6997435E+00 ( 19.041eV) occ=0.000 0.6304074E+00 ( 17.154eV) occ=0.000 0.6304055E+00 ( 17.154eV) occ=0.000 0.5845663E+00 ( 15.907eV) occ=0.000 0.5535100E+00 ( 15.062eV) occ=1.000 0.5466872E+00 ( 14.876eV) occ=1.000 0.5466840E+00 ( 14.876eV) occ=1.000 0.5338893E+00 ( 14.528eV) occ=1.000 0.5338871E+00 ( 14.528eV) occ=1.000 0.5316104E+00 ( 14.466eV) occ=1.000 0.5292110E+00 ( 14.401eV) occ=1.000 0.5250538E+00 ( 14.288eV) occ=1.000 0.4985303E+00 ( 13.566eV) occ=1.000 0.4814186E+00 ( 13.100eV) occ=1.000 0.4814157E+00 ( 13.100eV) occ=1.000 0.4811575E+00 ( 13.093eV) occ=1.000 0.4744157E+00 ( 12.910eV) occ=1.000 0.4679462E+00 ( 12.734eV) occ=1.000 0.4679440E+00 ( 12.734eV) occ=1.000 0.4658598E+00 ( 12.677eV) occ=1.000 0.4474283E+00 ( 12.175eV) occ=1.000 0.4246878E+00 ( 11.556eV) occ=1.000 0.4246843E+00 ( 11.556eV) occ=1.000 0.3719623E+00 ( 10.122eV) occ=1.000 Brillouin zone point: 24 weight= 0.016000 k =< 0.200 0.400 -0.400> . =< 0.191 0.382 -0.382> orbital energies: 0.6877310E+00 ( 18.714eV) occ=0.000 0.6274322E+00 ( 17.073eV) occ=0.000 0.6274296E+00 ( 17.073eV) occ=0.000 0.5781421E+00 ( 15.732eV) occ=0.001 0.5643335E+00 ( 15.356eV) occ=0.999 0.5631853E+00 ( 15.325eV) occ=1.000 0.5631827E+00 ( 15.325eV) occ=1.000 0.5486601E+00 ( 14.930eV) occ=1.000 0.5187514E+00 ( 14.116eV) occ=1.000 0.5177353E+00 ( 14.088eV) occ=1.000 0.5177312E+00 ( 14.088eV) occ=1.000 0.5093174E+00 ( 13.859eV) occ=1.000 0.5006096E+00 ( 13.622eV) occ=1.000 0.4967882E+00 ( 13.518eV) occ=1.000 0.4918768E+00 ( 13.385eV) occ=1.000 0.4918738E+00 ( 13.385eV) occ=1.000 0.4858348E+00 ( 13.220eV) occ=1.000 0.4782878E+00 ( 13.015eV) occ=1.000 0.4782840E+00 ( 13.015eV) occ=1.000 0.4737067E+00 ( 12.890eV) occ=1.000 0.4322895E+00 ( 11.763eV) occ=1.000 0.4185511E+00 ( 11.389eV) occ=1.000 0.4185505E+00 ( 11.389eV) occ=1.000 0.3787197E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 25 weight= 0.016000 k =< 0.400 0.400 -0.400> . =< 0.382 0.382 -0.382> orbital energies: 0.6189225E+00 ( 16.842eV) occ=0.000 0.6189211E+00 ( 16.842eV) occ=0.000 0.6189165E+00 ( 16.842eV) occ=0.000 0.5718919E+00 ( 15.562eV) occ=0.345 0.5718820E+00 ( 15.562eV) occ=0.345 0.5718777E+00 ( 15.562eV) occ=0.346 0.5659134E+00 ( 15.399eV) occ=0.995 0.5659104E+00 ( 15.399eV) occ=0.995 0.5219743E+00 ( 14.204eV) occ=1.000 0.5196961E+00 ( 14.142eV) occ=1.000 0.5196932E+00 ( 14.142eV) occ=1.000 0.5196870E+00 ( 14.142eV) occ=1.000 0.5048412E+00 ( 13.738eV) occ=1.000 0.5048377E+00 ( 13.737eV) occ=1.000 0.5048257E+00 ( 13.737eV) occ=1.000 0.5011420E+00 ( 13.637eV) occ=1.000 0.5011303E+00 ( 13.637eV) occ=1.000 0.4915060E+00 ( 13.375eV) occ=1.000 0.4915016E+00 ( 13.375eV) occ=1.000 0.4914975E+00 ( 13.374eV) occ=1.000 0.4106513E+00 ( 11.174eV) occ=1.000 0.4106485E+00 ( 11.174eV) occ=1.000 0.4106466E+00 ( 11.174eV) occ=1.000 0.3930612E+00 ( 10.696eV) occ=1.000 Brillouin zone point: 26 weight= 0.016000 k =< 0.400 0.400 0.200> . =< 0.382 0.382 0.191> orbital energies: 0.6877385E+00 ( 18.714eV) occ=0.000 0.6274471E+00 ( 17.074eV) occ=0.000 0.6274311E+00 ( 17.073eV) occ=0.000 0.5781442E+00 ( 15.732eV) occ=0.001 0.5643317E+00 ( 15.356eV) occ=0.999 0.5631874E+00 ( 15.325eV) occ=1.000 0.5631795E+00 ( 15.325eV) occ=1.000 0.5486605E+00 ( 14.930eV) occ=1.000 0.5187568E+00 ( 14.116eV) occ=1.000 0.5177368E+00 ( 14.088eV) occ=1.000 0.5177333E+00 ( 14.088eV) occ=1.000 0.5093270E+00 ( 13.860eV) occ=1.000 0.5006011E+00 ( 13.622eV) occ=1.000 0.4967803E+00 ( 13.518eV) occ=1.000 0.4918757E+00 ( 13.385eV) occ=1.000 0.4918682E+00 ( 13.385eV) occ=1.000 0.4858351E+00 ( 13.220eV) occ=1.000 0.4782876E+00 ( 13.015eV) occ=1.000 0.4782868E+00 ( 13.015eV) occ=1.000 0.4737075E+00 ( 12.890eV) occ=1.000 0.4322899E+00 ( 11.763eV) occ=1.000 0.4185538E+00 ( 11.390eV) occ=1.000 0.4185531E+00 ( 11.389eV) occ=1.000 0.3787245E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 27 weight= 0.016000 k =< 0.200 0.400 0.200> . =< 0.191 0.382 0.191> orbital energies: 0.7307679E+00 ( 19.885eV) occ=0.000 0.7307483E+00 ( 19.885eV) occ=0.000 0.5882850E+00 ( 16.008eV) occ=0.000 0.5697844E+00 ( 15.505eV) occ=0.811 0.5695593E+00 ( 15.499eV) occ=0.844 0.5695556E+00 ( 15.499eV) occ=0.844 0.5571462E+00 ( 15.161eV) occ=1.000 0.5467055E+00 ( 14.877eV) occ=1.000 0.5328515E+00 ( 14.500eV) occ=1.000 0.5328467E+00 ( 14.500eV) occ=1.000 0.5262890E+00 ( 14.321eV) occ=1.000 0.5132453E+00 ( 13.966eV) occ=1.000 0.5059140E+00 ( 13.767eV) occ=1.000 0.4975132E+00 ( 13.538eV) occ=1.000 0.4898365E+00 ( 13.329eV) occ=1.000 0.4898300E+00 ( 13.329eV) occ=1.000 0.4786576E+00 ( 13.025eV) occ=1.000 0.4626993E+00 ( 12.591eV) occ=1.000 0.4584180E+00 ( 12.474eV) occ=1.000 0.4584147E+00 ( 12.474eV) occ=1.000 0.4436186E+00 ( 12.072eV) occ=1.000 0.4436162E+00 ( 12.072eV) occ=1.000 0.4014856E+00 ( 10.925eV) occ=1.000 0.3406592E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 28 weight= 0.016000 k =< 0.000 0.400 0.200> . =< 0.000 0.382 0.191> orbital energies: 0.8524513E+00 ( 23.197eV) occ=0.000 0.7231978E+00 ( 19.679eV) occ=0.000 0.5829822E+00 ( 15.864eV) occ=0.000 0.5685587E+00 ( 15.471eV) occ=0.936 0.5681680E+00 ( 15.461eV) occ=0.956 0.5590128E+00 ( 15.212eV) occ=1.000 0.5480922E+00 ( 14.914eV) occ=1.000 0.5454128E+00 ( 14.842eV) occ=1.000 0.5438544E+00 ( 14.799eV) occ=1.000 0.5410693E+00 ( 14.723eV) occ=1.000 0.5314977E+00 ( 14.463eV) occ=1.000 0.5226551E+00 ( 14.222eV) occ=1.000 0.5079336E+00 ( 13.822eV) occ=1.000 0.5018013E+00 ( 13.655eV) occ=1.000 0.4899237E+00 ( 13.332eV) occ=1.000 0.4815848E+00 ( 13.105eV) occ=1.000 0.4756121E+00 ( 12.942eV) occ=1.000 0.4607414E+00 ( 12.538eV) occ=1.000 0.4572598E+00 ( 12.443eV) occ=1.000 0.4552078E+00 ( 12.387eV) occ=1.000 0.4467612E+00 ( 12.157eV) occ=1.000 0.4425892E+00 ( 12.044eV) occ=1.000 0.3923223E+00 ( 10.676eV) occ=1.000 0.3254892E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 29 weight= 0.016000 k =< -0.200 0.400 0.200> . =< -0.191 0.382 0.191> orbital energies: 0.7307683E+00 ( 19.885eV) occ=0.000 0.7307494E+00 ( 19.885eV) occ=0.000 0.5882840E+00 ( 16.008eV) occ=0.000 0.5697847E+00 ( 15.505eV) occ=0.811 0.5695603E+00 ( 15.499eV) occ=0.844 0.5695566E+00 ( 15.499eV) occ=0.844 0.5571467E+00 ( 15.161eV) occ=1.000 0.5467051E+00 ( 14.877eV) occ=1.000 0.5328520E+00 ( 14.500eV) occ=1.000 0.5328474E+00 ( 14.500eV) occ=1.000 0.5262907E+00 ( 14.321eV) occ=1.000 0.5132479E+00 ( 13.966eV) occ=1.000 0.5059119E+00 ( 13.767eV) occ=1.000 0.4975120E+00 ( 13.538eV) occ=1.000 0.4898371E+00 ( 13.329eV) occ=1.000 0.4898309E+00 ( 13.329eV) occ=1.000 0.4786571E+00 ( 13.025eV) occ=1.000 0.4626990E+00 ( 12.591eV) occ=1.000 0.4584180E+00 ( 12.474eV) occ=1.000 0.4584146E+00 ( 12.474eV) occ=1.000 0.4436178E+00 ( 12.072eV) occ=1.000 0.4436154E+00 ( 12.071eV) occ=1.000 0.4014846E+00 ( 10.925eV) occ=1.000 0.3406585E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 30 weight= 0.016000 k =< -0.400 0.400 0.200> . =< -0.382 0.382 0.191> orbital energies: 0.6877400E+00 ( 18.715eV) occ=0.000 0.6274465E+00 ( 17.074eV) occ=0.000 0.6274303E+00 ( 17.073eV) occ=0.000 0.5781445E+00 ( 15.732eV) occ=0.001 0.5643324E+00 ( 15.356eV) occ=0.999 0.5631878E+00 ( 15.325eV) occ=1.000 0.5631798E+00 ( 15.325eV) occ=1.000 0.5486606E+00 ( 14.930eV) occ=1.000 0.5187570E+00 ( 14.116eV) occ=1.000 0.5177383E+00 ( 14.088eV) occ=1.000 0.5177353E+00 ( 14.088eV) occ=1.000 0.5093255E+00 ( 13.860eV) occ=1.000 0.5006028E+00 ( 13.622eV) occ=1.000 0.4967819E+00 ( 13.518eV) occ=1.000 0.4918747E+00 ( 13.385eV) occ=1.000 0.4918671E+00 ( 13.384eV) occ=1.000 0.4858339E+00 ( 13.220eV) occ=1.000 0.4782875E+00 ( 13.015eV) occ=1.000 0.4782864E+00 ( 13.015eV) occ=1.000 0.4737074E+00 ( 12.890eV) occ=1.000 0.4322898E+00 ( 11.763eV) occ=1.000 0.4185537E+00 ( 11.390eV) occ=1.000 0.4185521E+00 ( 11.389eV) occ=1.000 0.3787236E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 31 weight= 0.016000 k =< 0.400 0.200 0.200> . =< 0.382 0.191 0.191> orbital energies: 0.7307630E+00 ( 19.885eV) occ=0.000 0.7307494E+00 ( 19.885eV) occ=0.000 0.5882868E+00 ( 16.008eV) occ=0.000 0.5697847E+00 ( 15.505eV) occ=0.811 0.5695571E+00 ( 15.499eV) occ=0.844 0.5695563E+00 ( 15.499eV) occ=0.844 0.5571453E+00 ( 15.161eV) occ=1.000 0.5467053E+00 ( 14.877eV) occ=1.000 0.5328528E+00 ( 14.500eV) occ=1.000 0.5328480E+00 ( 14.500eV) occ=1.000 0.5262853E+00 ( 14.321eV) occ=1.000 0.5132422E+00 ( 13.966eV) occ=1.000 0.5059173E+00 ( 13.767eV) occ=1.000 0.4975180E+00 ( 13.538eV) occ=1.000 0.4898330E+00 ( 13.329eV) occ=1.000 0.4898283E+00 ( 13.329eV) occ=1.000 0.4786590E+00 ( 13.025eV) occ=1.000 0.4626994E+00 ( 12.591eV) occ=1.000 0.4584187E+00 ( 12.474eV) occ=1.000 0.4584167E+00 ( 12.474eV) occ=1.000 0.4436173E+00 ( 12.072eV) occ=1.000 0.4436163E+00 ( 12.072eV) occ=1.000 0.4014884E+00 ( 10.925eV) occ=1.000 0.3406620E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 32 weight= 0.016000 k =< 0.200 0.200 0.200> . =< 0.191 0.191 0.191> orbital energies: 0.6769021E+00 ( 18.420eV) occ=0.000 0.6768920E+00 ( 18.419eV) occ=0.000 0.6768803E+00 ( 18.419eV) occ=0.000 0.5743336E+00 ( 15.629eV) occ=0.044 0.5743251E+00 ( 15.628eV) occ=0.044 0.5743194E+00 ( 15.628eV) occ=0.044 0.5442115E+00 ( 14.809eV) occ=1.000 0.5442066E+00 ( 14.809eV) occ=1.000 0.5441969E+00 ( 14.808eV) occ=1.000 0.5426303E+00 ( 14.766eV) occ=1.000 0.5426238E+00 ( 14.766eV) occ=1.000 0.5116735E+00 ( 13.923eV) occ=1.000 0.5116585E+00 ( 13.923eV) occ=1.000 0.5116562E+00 ( 13.923eV) occ=1.000 0.5083949E+00 ( 13.834eV) occ=1.000 0.5083850E+00 ( 13.834eV) occ=1.000 0.4882581E+00 ( 13.286eV) occ=1.000 0.4476878E+00 ( 12.182eV) occ=1.000 0.4476867E+00 ( 12.182eV) occ=1.000 0.4476828E+00 ( 12.182eV) occ=1.000 0.4269101E+00 ( 11.617eV) occ=1.000 0.4269050E+00 ( 11.617eV) occ=1.000 0.4269008E+00 ( 11.617eV) occ=1.000 0.2894253E+00 ( 7.876eV) occ=1.000 Brillouin zone point: 33 weight= 0.016000 k =< 0.000 0.200 0.200> . =< 0.000 0.191 0.191> orbital energies: 0.7617894E+00 ( 20.730eV) occ=0.000 0.6491177E+00 ( 17.664eV) occ=0.000 0.6491088E+00 ( 17.663eV) occ=0.000 0.5718652E+00 ( 15.561eV) occ=0.350 0.5683188E+00 ( 15.465eV) occ=0.949 0.5683175E+00 ( 15.465eV) occ=0.949 0.5615573E+00 ( 15.281eV) occ=1.000 0.5615533E+00 ( 15.281eV) occ=1.000 0.5557208E+00 ( 15.122eV) occ=1.000 0.5466106E+00 ( 14.874eV) occ=1.000 0.5353930E+00 ( 14.569eV) occ=1.000 0.5240292E+00 ( 14.260eV) occ=1.000 0.5236865E+00 ( 14.250eV) occ=1.000 0.5236826E+00 ( 14.250eV) occ=1.000 0.5085036E+00 ( 13.837eV) occ=1.000 0.5079451E+00 ( 13.822eV) occ=1.000 0.4898639E+00 ( 13.330eV) occ=1.000 0.4428626E+00 ( 12.051eV) occ=1.000 0.4428621E+00 ( 12.051eV) occ=1.000 0.4424938E+00 ( 12.041eV) occ=1.000 0.4270899E+00 ( 11.622eV) occ=1.000 0.4183864E+00 ( 11.385eV) occ=1.000 0.4183809E+00 ( 11.385eV) occ=1.000 0.2705752E+00 ( 7.363eV) occ=1.000 Brillouin zone point: 34 weight= 0.016000 k =< -0.200 0.200 0.200> . =< -0.191 0.191 0.191> orbital energies: 0.6769037E+00 ( 18.420eV) occ=0.000 0.6768906E+00 ( 18.419eV) occ=0.000 0.6768822E+00 ( 18.419eV) occ=0.000 0.5743341E+00 ( 15.629eV) occ=0.044 0.5743260E+00 ( 15.628eV) occ=0.044 0.5743198E+00 ( 15.628eV) occ=0.044 0.5442120E+00 ( 14.809eV) occ=1.000 0.5442066E+00 ( 14.809eV) occ=1.000 0.5441975E+00 ( 14.808eV) occ=1.000 0.5426311E+00 ( 14.766eV) occ=1.000 0.5426246E+00 ( 14.766eV) occ=1.000 0.5116739E+00 ( 13.923eV) occ=1.000 0.5116589E+00 ( 13.923eV) occ=1.000 0.5116567E+00 ( 13.923eV) occ=1.000 0.5083947E+00 ( 13.834eV) occ=1.000 0.5083850E+00 ( 13.834eV) occ=1.000 0.4882569E+00 ( 13.286eV) occ=1.000 0.4476875E+00 ( 12.182eV) occ=1.000 0.4476866E+00 ( 12.182eV) occ=1.000 0.4476824E+00 ( 12.182eV) occ=1.000 0.4269096E+00 ( 11.617eV) occ=1.000 0.4269051E+00 ( 11.617eV) occ=1.000 0.4269004E+00 ( 11.617eV) occ=1.000 0.2894245E+00 ( 7.876eV) occ=1.000 Brillouin zone point: 35 weight= 0.016000 k =< 0.400 -0.200 -0.200> . =< 0.382 -0.191 -0.191> orbital energies: 0.7307606E+00 ( 19.885eV) occ=0.000 0.7307537E+00 ( 19.885eV) occ=0.000 0.5882870E+00 ( 16.008eV) occ=0.000 0.5697851E+00 ( 15.505eV) occ=0.811 0.5695572E+00 ( 15.499eV) occ=0.844 0.5695564E+00 ( 15.499eV) occ=0.844 0.5571456E+00 ( 15.161eV) occ=1.000 0.5467063E+00 ( 14.877eV) occ=1.000 0.5328530E+00 ( 14.500eV) occ=1.000 0.5328487E+00 ( 14.500eV) occ=1.000 0.5262860E+00 ( 14.321eV) occ=1.000 0.5132409E+00 ( 13.966eV) occ=1.000 0.5059177E+00 ( 13.767eV) occ=1.000 0.4975179E+00 ( 13.538eV) occ=1.000 0.4898331E+00 ( 13.329eV) occ=1.000 0.4898295E+00 ( 13.329eV) occ=1.000 0.4786584E+00 ( 13.025eV) occ=1.000 0.4626997E+00 ( 12.591eV) occ=1.000 0.4584185E+00 ( 12.474eV) occ=1.000 0.4584161E+00 ( 12.474eV) occ=1.000 0.4436166E+00 ( 12.072eV) occ=1.000 0.4436161E+00 ( 12.072eV) occ=1.000 0.4014893E+00 ( 10.925eV) occ=1.000 0.3406606E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 36 weight= 0.016000 k =< 0.400 0.000 0.200> . =< 0.382 0.000 0.191> orbital energies: 0.8524374E+00 ( 23.196eV) occ=0.000 0.7232019E+00 ( 19.679eV) occ=0.000 0.5829841E+00 ( 15.864eV) occ=0.000 0.5685577E+00 ( 15.471eV) occ=0.936 0.5681664E+00 ( 15.461eV) occ=0.956 0.5590106E+00 ( 15.212eV) occ=1.000 0.5480920E+00 ( 14.914eV) occ=1.000 0.5454120E+00 ( 14.842eV) occ=1.000 0.5438556E+00 ( 14.799eV) occ=1.000 0.5410693E+00 ( 14.723eV) occ=1.000 0.5314980E+00 ( 14.463eV) occ=1.000 0.5226548E+00 ( 14.222eV) occ=1.000 0.5079340E+00 ( 13.822eV) occ=1.000 0.5018038E+00 ( 13.655eV) occ=1.000 0.4899184E+00 ( 13.331eV) occ=1.000 0.4815838E+00 ( 13.105eV) occ=1.000 0.4756141E+00 ( 12.942eV) occ=1.000 0.4607389E+00 ( 12.537eV) occ=1.000 0.4572603E+00 ( 12.443eV) occ=1.000 0.4552100E+00 ( 12.387eV) occ=1.000 0.4467628E+00 ( 12.157eV) occ=1.000 0.4425915E+00 ( 12.044eV) occ=1.000 0.3923268E+00 ( 10.676eV) occ=1.000 0.3254937E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 37 weight= 0.016000 k =< 0.200 0.000 0.200> . =< 0.191 0.000 0.191> orbital energies: 0.7617718E+00 ( 20.729eV) occ=0.000 0.6491296E+00 ( 17.664eV) occ=0.000 0.6491113E+00 ( 17.663eV) occ=0.000 0.5718656E+00 ( 15.561eV) occ=0.350 0.5683174E+00 ( 15.465eV) occ=0.949 0.5683151E+00 ( 15.465eV) occ=0.949 0.5615561E+00 ( 15.281eV) occ=1.000 0.5615548E+00 ( 15.281eV) occ=1.000 0.5557208E+00 ( 15.122eV) occ=1.000 0.5466067E+00 ( 14.874eV) occ=1.000 0.5353967E+00 ( 14.569eV) occ=1.000 0.5240228E+00 ( 14.259eV) occ=1.000 0.5236912E+00 ( 14.250eV) occ=1.000 0.5236822E+00 ( 14.250eV) occ=1.000 0.5085057E+00 ( 13.837eV) occ=1.000 0.5079406E+00 ( 13.822eV) occ=1.000 0.4898662E+00 ( 13.330eV) occ=1.000 0.4428620E+00 ( 12.051eV) occ=1.000 0.4428613E+00 ( 12.051eV) occ=1.000 0.4424957E+00 ( 12.041eV) occ=1.000 0.4270899E+00 ( 11.622eV) occ=1.000 0.4183863E+00 ( 11.385eV) occ=1.000 0.4183836E+00 ( 11.385eV) occ=1.000 0.2705767E+00 ( 7.363eV) occ=1.000 Brillouin zone point: 38 weight= 0.016000 k =< 0.000 0.000 0.200> . =< 0.000 0.000 0.191> orbital energies: 0.7208701E+00 ( 19.616eV) occ=0.000 0.7208491E+00 ( 19.615eV) occ=0.000 0.5947423E+00 ( 16.184eV) occ=0.000 0.5785455E+00 ( 15.743eV) occ=0.001 0.5785173E+00 ( 15.742eV) occ=0.001 0.5685697E+00 ( 15.472eV) occ=0.935 0.5684052E+00 ( 15.467eV) occ=0.945 0.5684024E+00 ( 15.467eV) occ=0.945 0.5625126E+00 ( 15.307eV) occ=1.000 0.5624962E+00 ( 15.306eV) occ=1.000 0.5457768E+00 ( 14.851eV) occ=1.000 0.5402467E+00 ( 14.701eV) occ=1.000 0.5402412E+00 ( 14.701eV) occ=1.000 0.5365077E+00 ( 14.599eV) occ=1.000 0.5060144E+00 ( 13.769eV) occ=1.000 0.5060085E+00 ( 13.769eV) occ=1.000 0.4931248E+00 ( 13.419eV) occ=1.000 0.4374840E+00 ( 11.905eV) occ=1.000 0.4374826E+00 ( 11.905eV) occ=1.000 0.4369384E+00 ( 11.890eV) occ=1.000 0.4182090E+00 ( 11.380eV) occ=1.000 0.4181985E+00 ( 11.380eV) occ=1.000 0.4072106E+00 ( 11.081eV) occ=1.000 0.2506238E+00 ( 6.820eV) occ=1.000 Brillouin zone point: 39 weight= 0.016000 k =< 0.200 0.000 -0.200> . =< 0.191 0.000 -0.191> orbital energies: 0.7617701E+00 ( 20.729eV) occ=0.000 0.6491321E+00 ( 17.664eV) occ=0.000 0.6491138E+00 ( 17.663eV) occ=0.000 0.5718655E+00 ( 15.561eV) occ=0.350 0.5683171E+00 ( 15.465eV) occ=0.949 0.5683149E+00 ( 15.465eV) occ=0.949 0.5615560E+00 ( 15.281eV) occ=1.000 0.5615547E+00 ( 15.281eV) occ=1.000 0.5557222E+00 ( 15.122eV) occ=1.000 0.5466078E+00 ( 14.874eV) occ=1.000 0.5353978E+00 ( 14.569eV) occ=1.000 0.5240240E+00 ( 14.260eV) occ=1.000 0.5236922E+00 ( 14.251eV) occ=1.000 0.5236833E+00 ( 14.250eV) occ=1.000 0.5085083E+00 ( 13.837eV) occ=1.000 0.5079381E+00 ( 13.822eV) occ=1.000 0.4898644E+00 ( 13.330eV) occ=1.000 0.4428617E+00 ( 12.051eV) occ=1.000 0.4428609E+00 ( 12.051eV) occ=1.000 0.4424947E+00 ( 12.041eV) occ=1.000 0.4270891E+00 ( 11.622eV) occ=1.000 0.4183867E+00 ( 11.385eV) occ=1.000 0.4183839E+00 ( 11.385eV) occ=1.000 0.2705757E+00 ( 7.363eV) occ=1.000 Brillouin zone point: 40 weight= 0.016000 k =< 0.400 0.000 -0.200> . =< 0.382 0.000 -0.191> orbital energies: 0.8524344E+00 ( 23.196eV) occ=0.000 0.7232080E+00 ( 19.680eV) occ=0.000 0.5829853E+00 ( 15.864eV) occ=0.000 0.5685579E+00 ( 15.471eV) occ=0.936 0.5681660E+00 ( 15.461eV) occ=0.956 0.5590113E+00 ( 15.212eV) occ=1.000 0.5480913E+00 ( 14.914eV) occ=1.000 0.5454113E+00 ( 14.842eV) occ=1.000 0.5438547E+00 ( 14.799eV) occ=1.000 0.5410712E+00 ( 14.723eV) occ=1.000 0.5314992E+00 ( 14.463eV) occ=1.000 0.5226563E+00 ( 14.222eV) occ=1.000 0.5079314E+00 ( 13.822eV) occ=1.000 0.5018054E+00 ( 13.655eV) occ=1.000 0.4899194E+00 ( 13.331eV) occ=1.000 0.4815856E+00 ( 13.105eV) occ=1.000 0.4756137E+00 ( 12.942eV) occ=1.000 0.4607382E+00 ( 12.537eV) occ=1.000 0.4572600E+00 ( 12.443eV) occ=1.000 0.4552080E+00 ( 12.387eV) occ=1.000 0.4467618E+00 ( 12.157eV) occ=1.000 0.4425922E+00 ( 12.044eV) occ=1.000 0.3923283E+00 ( 10.676eV) occ=1.000 0.3254919E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 41 weight= 0.016000 k =< 0.400 -0.200 0.200> . =< 0.382 -0.191 0.191> orbital energies: 0.7307627E+00 ( 19.885eV) occ=0.000 0.7307498E+00 ( 19.885eV) occ=0.000 0.5882867E+00 ( 16.008eV) occ=0.000 0.5697848E+00 ( 15.505eV) occ=0.811 0.5695572E+00 ( 15.499eV) occ=0.844 0.5695564E+00 ( 15.499eV) occ=0.844 0.5571452E+00 ( 15.161eV) occ=1.000 0.5467050E+00 ( 14.877eV) occ=1.000 0.5328527E+00 ( 14.500eV) occ=1.000 0.5328482E+00 ( 14.500eV) occ=1.000 0.5262854E+00 ( 14.321eV) occ=1.000 0.5132428E+00 ( 13.966eV) occ=1.000 0.5059170E+00 ( 13.767eV) occ=1.000 0.4975178E+00 ( 13.538eV) occ=1.000 0.4898329E+00 ( 13.329eV) occ=1.000 0.4898284E+00 ( 13.329eV) occ=1.000 0.4786590E+00 ( 13.025eV) occ=1.000 0.4626994E+00 ( 12.591eV) occ=1.000 0.4584187E+00 ( 12.474eV) occ=1.000 0.4584168E+00 ( 12.474eV) occ=1.000 0.4436173E+00 ( 12.072eV) occ=1.000 0.4436164E+00 ( 12.072eV) occ=1.000 0.4014881E+00 ( 10.925eV) occ=1.000 0.3406621E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 42 weight= 0.016000 k =< 0.200 -0.200 0.200> . =< 0.191 -0.191 0.191> orbital energies: 0.6769018E+00 ( 18.420eV) occ=0.000 0.6768921E+00 ( 18.419eV) occ=0.000 0.6768807E+00 ( 18.419eV) occ=0.000 0.5743337E+00 ( 15.629eV) occ=0.044 0.5743252E+00 ( 15.628eV) occ=0.044 0.5743194E+00 ( 15.628eV) occ=0.044 0.5442114E+00 ( 14.809eV) occ=1.000 0.5442065E+00 ( 14.809eV) occ=1.000 0.5441971E+00 ( 14.808eV) occ=1.000 0.5426303E+00 ( 14.766eV) occ=1.000 0.5426238E+00 ( 14.766eV) occ=1.000 0.5116734E+00 ( 13.923eV) occ=1.000 0.5116584E+00 ( 13.923eV) occ=1.000 0.5116562E+00 ( 13.923eV) occ=1.000 0.5083944E+00 ( 13.834eV) occ=1.000 0.5083857E+00 ( 13.834eV) occ=1.000 0.4882580E+00 ( 13.286eV) occ=1.000 0.4476879E+00 ( 12.182eV) occ=1.000 0.4476866E+00 ( 12.182eV) occ=1.000 0.4476827E+00 ( 12.182eV) occ=1.000 0.4269100E+00 ( 11.617eV) occ=1.000 0.4269052E+00 ( 11.617eV) occ=1.000 0.4269008E+00 ( 11.617eV) occ=1.000 0.2894253E+00 ( 7.876eV) occ=1.000 Brillouin zone point: 43 weight= 0.016000 k =< 0.000 0.200 -0.200> . =< 0.000 0.191 -0.191> orbital energies: 0.7617891E+00 ( 20.730eV) occ=0.000 0.6491181E+00 ( 17.664eV) occ=0.000 0.6491092E+00 ( 17.663eV) occ=0.000 0.5718652E+00 ( 15.561eV) occ=0.350 0.5683188E+00 ( 15.465eV) occ=0.949 0.5683174E+00 ( 15.465eV) occ=0.949 0.5615573E+00 ( 15.281eV) occ=1.000 0.5615532E+00 ( 15.281eV) occ=1.000 0.5557210E+00 ( 15.122eV) occ=1.000 0.5466108E+00 ( 14.874eV) occ=1.000 0.5353931E+00 ( 14.569eV) occ=1.000 0.5240293E+00 ( 14.260eV) occ=1.000 0.5236867E+00 ( 14.250eV) occ=1.000 0.5236828E+00 ( 14.250eV) occ=1.000 0.5085040E+00 ( 13.837eV) occ=1.000 0.5079446E+00 ( 13.822eV) occ=1.000 0.4898636E+00 ( 13.330eV) occ=1.000 0.4428626E+00 ( 12.051eV) occ=1.000 0.4428620E+00 ( 12.051eV) occ=1.000 0.4424936E+00 ( 12.041eV) occ=1.000 0.4270898E+00 ( 11.622eV) occ=1.000 0.4183864E+00 ( 11.385eV) occ=1.000 0.4183809E+00 ( 11.385eV) occ=1.000 0.2705750E+00 ( 7.363eV) occ=1.000 Brillouin zone point: 44 weight= 0.016000 k =< 0.200 0.200 -0.200> . =< 0.191 0.191 -0.191> orbital energies: 0.6769037E+00 ( 18.420eV) occ=0.000 0.6768910E+00 ( 18.419eV) occ=0.000 0.6768824E+00 ( 18.419eV) occ=0.000 0.5743342E+00 ( 15.629eV) occ=0.044 0.5743260E+00 ( 15.628eV) occ=0.044 0.5743200E+00 ( 15.628eV) occ=0.044 0.5442122E+00 ( 14.809eV) occ=1.000 0.5442069E+00 ( 14.809eV) occ=1.000 0.5441977E+00 ( 14.808eV) occ=1.000 0.5426314E+00 ( 14.766eV) occ=1.000 0.5426250E+00 ( 14.766eV) occ=1.000 0.5116742E+00 ( 13.923eV) occ=1.000 0.5116590E+00 ( 13.923eV) occ=1.000 0.5116569E+00 ( 13.923eV) occ=1.000 0.5083944E+00 ( 13.834eV) occ=1.000 0.5083851E+00 ( 13.834eV) occ=1.000 0.4882566E+00 ( 13.286eV) occ=1.000 0.4476874E+00 ( 12.182eV) occ=1.000 0.4476865E+00 ( 12.182eV) occ=1.000 0.4476824E+00 ( 12.182eV) occ=1.000 0.4269095E+00 ( 11.617eV) occ=1.000 0.4269049E+00 ( 11.617eV) occ=1.000 0.4269003E+00 ( 11.617eV) occ=1.000 0.2894242E+00 ( 7.876eV) occ=1.000 Brillouin zone point: 45 weight= 0.016000 k =< 0.400 0.200 -0.200> . =< 0.382 0.191 -0.191> orbital energies: 0.7307611E+00 ( 19.885eV) occ=0.000 0.7307537E+00 ( 19.885eV) occ=0.000 0.5882868E+00 ( 16.008eV) occ=0.000 0.5697851E+00 ( 15.505eV) occ=0.811 0.5695574E+00 ( 15.499eV) occ=0.844 0.5695565E+00 ( 15.499eV) occ=0.844 0.5571459E+00 ( 15.161eV) occ=1.000 0.5467064E+00 ( 14.877eV) occ=1.000 0.5328531E+00 ( 14.500eV) occ=1.000 0.5328490E+00 ( 14.500eV) occ=1.000 0.5262865E+00 ( 14.321eV) occ=1.000 0.5132410E+00 ( 13.966eV) occ=1.000 0.5059174E+00 ( 13.767eV) occ=1.000 0.4975178E+00 ( 13.538eV) occ=1.000 0.4898333E+00 ( 13.329eV) occ=1.000 0.4898298E+00 ( 13.329eV) occ=1.000 0.4786583E+00 ( 13.025eV) occ=1.000 0.4626997E+00 ( 12.591eV) occ=1.000 0.4584185E+00 ( 12.474eV) occ=1.000 0.4584162E+00 ( 12.474eV) occ=1.000 0.4436163E+00 ( 12.072eV) occ=1.000 0.4436159E+00 ( 12.071eV) occ=1.000 0.4014893E+00 ( 10.925eV) occ=1.000 0.3406602E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 46 weight= 0.016000 k =< 0.400 -0.400 0.200> . =< 0.382 -0.382 0.191> orbital energies: 0.6877393E+00 ( 18.714eV) occ=0.000 0.6274467E+00 ( 17.074eV) occ=0.000 0.6274307E+00 ( 17.073eV) occ=0.000 0.5781442E+00 ( 15.732eV) occ=0.001 0.5643318E+00 ( 15.356eV) occ=0.999 0.5631874E+00 ( 15.325eV) occ=1.000 0.5631796E+00 ( 15.325eV) occ=1.000 0.5486604E+00 ( 14.930eV) occ=1.000 0.5187566E+00 ( 14.116eV) occ=1.000 0.5177373E+00 ( 14.088eV) occ=1.000 0.5177337E+00 ( 14.088eV) occ=1.000 0.5093265E+00 ( 13.860eV) occ=1.000 0.5006019E+00 ( 13.622eV) occ=1.000 0.4967806E+00 ( 13.518eV) occ=1.000 0.4918752E+00 ( 13.385eV) occ=1.000 0.4918678E+00 ( 13.385eV) occ=1.000 0.4858349E+00 ( 13.220eV) occ=1.000 0.4782875E+00 ( 13.015eV) occ=1.000 0.4782866E+00 ( 13.015eV) occ=1.000 0.4737077E+00 ( 12.890eV) occ=1.000 0.4322901E+00 ( 11.763eV) occ=1.000 0.4185535E+00 ( 11.390eV) occ=1.000 0.4185529E+00 ( 11.389eV) occ=1.000 0.3787246E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 47 weight= 0.016000 k =< -0.200 0.400 -0.200> . =< -0.191 0.382 -0.191> orbital energies: 0.7307670E+00 ( 19.885eV) occ=0.000 0.7307492E+00 ( 19.885eV) occ=0.000 0.5882850E+00 ( 16.008eV) occ=0.000 0.5697845E+00 ( 15.505eV) occ=0.811 0.5695593E+00 ( 15.499eV) occ=0.844 0.5695556E+00 ( 15.499eV) occ=0.844 0.5571461E+00 ( 15.161eV) occ=1.000 0.5467056E+00 ( 14.877eV) occ=1.000 0.5328514E+00 ( 14.500eV) occ=1.000 0.5328468E+00 ( 14.500eV) occ=1.000 0.5262889E+00 ( 14.321eV) occ=1.000 0.5132453E+00 ( 13.966eV) occ=1.000 0.5059141E+00 ( 13.767eV) occ=1.000 0.4975131E+00 ( 13.538eV) occ=1.000 0.4898362E+00 ( 13.329eV) occ=1.000 0.4898302E+00 ( 13.329eV) occ=1.000 0.4786575E+00 ( 13.025eV) occ=1.000 0.4626993E+00 ( 12.591eV) occ=1.000 0.4584180E+00 ( 12.474eV) occ=1.000 0.4584146E+00 ( 12.474eV) occ=1.000 0.4436186E+00 ( 12.072eV) occ=1.000 0.4436163E+00 ( 12.072eV) occ=1.000 0.4014856E+00 ( 10.925eV) occ=1.000 0.3406591E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 48 weight= 0.016000 k =< 0.000 0.400 -0.200> . =< 0.000 0.382 -0.191> orbital energies: 0.8524509E+00 ( 23.197eV) occ=0.000 0.7231988E+00 ( 19.679eV) occ=0.000 0.5829824E+00 ( 15.864eV) occ=0.000 0.5685587E+00 ( 15.471eV) occ=0.936 0.5681679E+00 ( 15.461eV) occ=0.956 0.5590129E+00 ( 15.212eV) occ=1.000 0.5480921E+00 ( 14.914eV) occ=1.000 0.5454127E+00 ( 14.842eV) occ=1.000 0.5438543E+00 ( 14.799eV) occ=1.000 0.5410696E+00 ( 14.723eV) occ=1.000 0.5314979E+00 ( 14.463eV) occ=1.000 0.5226554E+00 ( 14.222eV) occ=1.000 0.5079332E+00 ( 13.822eV) occ=1.000 0.5018016E+00 ( 13.655eV) occ=1.000 0.4899239E+00 ( 13.332eV) occ=1.000 0.4815850E+00 ( 13.105eV) occ=1.000 0.4756120E+00 ( 12.942eV) occ=1.000 0.4607413E+00 ( 12.538eV) occ=1.000 0.4572597E+00 ( 12.443eV) occ=1.000 0.4552074E+00 ( 12.387eV) occ=1.000 0.4467610E+00 ( 12.157eV) occ=1.000 0.4425893E+00 ( 12.044eV) occ=1.000 0.3923225E+00 ( 10.676eV) occ=1.000 0.3254889E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 49 weight= 0.016000 k =< 0.200 0.400 -0.200> . =< 0.191 0.382 -0.191> orbital energies: 0.7307685E+00 ( 19.885eV) occ=0.000 0.7307499E+00 ( 19.885eV) occ=0.000 0.5882840E+00 ( 16.008eV) occ=0.000 0.5697847E+00 ( 15.505eV) occ=0.811 0.5695603E+00 ( 15.499eV) occ=0.844 0.5695566E+00 ( 15.499eV) occ=0.844 0.5571469E+00 ( 15.161eV) occ=1.000 0.5467055E+00 ( 14.877eV) occ=1.000 0.5328522E+00 ( 14.500eV) occ=1.000 0.5328475E+00 ( 14.500eV) occ=1.000 0.5262911E+00 ( 14.321eV) occ=1.000 0.5132473E+00 ( 13.966eV) occ=1.000 0.5059119E+00 ( 13.767eV) occ=1.000 0.4975121E+00 ( 13.538eV) occ=1.000 0.4898374E+00 ( 13.329eV) occ=1.000 0.4898312E+00 ( 13.329eV) occ=1.000 0.4786569E+00 ( 13.025eV) occ=1.000 0.4626991E+00 ( 12.591eV) occ=1.000 0.4584180E+00 ( 12.474eV) occ=1.000 0.4584145E+00 ( 12.474eV) occ=1.000 0.4436175E+00 ( 12.072eV) occ=1.000 0.4436151E+00 ( 12.071eV) occ=1.000 0.4014849E+00 ( 10.925eV) occ=1.000 0.3406580E+00 ( 9.270eV) occ=1.000 Brillouin zone point: 50 weight= 0.016000 k =< 0.400 0.400 -0.200> . =< 0.382 0.382 -0.191> orbital energies: 0.6877395E+00 ( 18.714eV) occ=0.000 0.6274467E+00 ( 17.074eV) occ=0.000 0.6274306E+00 ( 17.073eV) occ=0.000 0.5781445E+00 ( 15.732eV) occ=0.001 0.5643325E+00 ( 15.356eV) occ=0.999 0.5631878E+00 ( 15.325eV) occ=1.000 0.5631798E+00 ( 15.325eV) occ=1.000 0.5486607E+00 ( 14.930eV) occ=1.000 0.5187574E+00 ( 14.116eV) occ=1.000 0.5177385E+00 ( 14.088eV) occ=1.000 0.5177354E+00 ( 14.088eV) occ=1.000 0.5093256E+00 ( 13.860eV) occ=1.000 0.5006025E+00 ( 13.622eV) occ=1.000 0.4967821E+00 ( 13.518eV) occ=1.000 0.4918749E+00 ( 13.385eV) occ=1.000 0.4918672E+00 ( 13.384eV) occ=1.000 0.4858337E+00 ( 13.220eV) occ=1.000 0.4782875E+00 ( 13.015eV) occ=1.000 0.4782866E+00 ( 13.015eV) occ=1.000 0.4737070E+00 ( 12.890eV) occ=1.000 0.4322895E+00 ( 11.763eV) occ=1.000 0.4185538E+00 ( 11.390eV) occ=1.000 0.4185524E+00 ( 11.389eV) occ=1.000 0.3787231E+00 ( 10.306eV) occ=1.000 Brillouin zone point: 51 weight= 0.016000 k =< 0.400 0.400 0.000> . =< 0.382 0.382 0.000> orbital energies: 0.6997610E+00 ( 19.042eV) occ=0.000 0.6304263E+00 ( 17.155eV) occ=0.000 0.6304071E+00 ( 17.154eV) occ=0.000 0.5845689E+00 ( 15.907eV) occ=0.000 0.5535128E+00 ( 15.062eV) occ=1.000 0.5466980E+00 ( 14.877eV) occ=1.000 0.5466774E+00 ( 14.876eV) occ=1.000 0.5338983E+00 ( 14.528eV) occ=1.000 0.5338827E+00 ( 14.528eV) occ=1.000 0.5316126E+00 ( 14.466eV) occ=1.000 0.5292159E+00 ( 14.401eV) occ=1.000 0.5250583E+00 ( 14.288eV) occ=1.000 0.4985257E+00 ( 13.566eV) occ=1.000 0.4814251E+00 ( 13.100eV) occ=1.000 0.4814070E+00 ( 13.100eV) occ=1.000 0.4811477E+00 ( 13.093eV) occ=1.000 0.4744117E+00 ( 12.910eV) occ=1.000 0.4679474E+00 ( 12.734eV) occ=1.000 0.4679314E+00 ( 12.733eV) occ=1.000 0.4658608E+00 ( 12.677eV) occ=1.000 0.4474329E+00 ( 12.175eV) occ=1.000 0.4246958E+00 ( 11.557eV) occ=1.000 0.4246893E+00 ( 11.556eV) occ=1.000 0.3719683E+00 ( 10.122eV) occ=1.000 Brillouin zone point: 52 weight= 0.016000 k =< 0.200 0.400 0.000> . =< 0.191 0.382 0.000> orbital energies: 0.8524121E+00 ( 23.195eV) occ=0.000 0.7232263E+00 ( 19.680eV) occ=0.000 0.5829859E+00 ( 15.864eV) occ=0.000 0.5685602E+00 ( 15.471eV) occ=0.936 0.5681673E+00 ( 15.461eV) occ=0.956 0.5590111E+00 ( 15.212eV) occ=1.000 0.5480938E+00 ( 14.915eV) occ=1.000 0.5454139E+00 ( 14.842eV) occ=1.000 0.5438561E+00 ( 14.799eV) occ=1.000 0.5410708E+00 ( 14.723eV) occ=1.000 0.5315027E+00 ( 14.463eV) occ=1.000 0.5226620E+00 ( 14.222eV) occ=1.000 0.5079258E+00 ( 13.821eV) occ=1.000 0.5017983E+00 ( 13.655eV) occ=1.000 0.4899139E+00 ( 13.331eV) occ=1.000 0.4815912E+00 ( 13.105eV) occ=1.000 0.4756104E+00 ( 12.942eV) occ=1.000 0.4607357E+00 ( 12.537eV) occ=1.000 0.4572578E+00 ( 12.443eV) occ=1.000 0.4552126E+00 ( 12.387eV) occ=1.000 0.4467610E+00 ( 12.157eV) occ=1.000 0.4425920E+00 ( 12.044eV) occ=1.000 0.3923243E+00 ( 10.676eV) occ=1.000 0.3254908E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 53 weight= 0.016000 k =< 0.000 0.400 0.000> . =< 0.000 0.382 0.000> orbital energies: 0.8208738E+00 ( 22.337eV) occ=0.000 0.8208324E+00 ( 22.336eV) occ=0.000 0.5785544E+00 ( 15.743eV) occ=0.001 0.5785489E+00 ( 15.743eV) occ=0.001 0.5613792E+00 ( 15.276eV) occ=1.000 0.5526824E+00 ( 15.039eV) occ=1.000 0.5454356E+00 ( 14.842eV) occ=1.000 0.5454342E+00 ( 14.842eV) occ=1.000 0.5439360E+00 ( 14.801eV) occ=1.000 0.5439314E+00 ( 14.801eV) occ=1.000 0.5243060E+00 ( 14.267eV) occ=1.000 0.5220685E+00 ( 14.206eV) occ=1.000 0.5220614E+00 ( 14.206eV) occ=1.000 0.5218940E+00 ( 14.202eV) occ=1.000 0.4924017E+00 ( 13.399eV) occ=1.000 0.4923924E+00 ( 13.399eV) occ=1.000 0.4747900E+00 ( 12.920eV) occ=1.000 0.4577638E+00 ( 12.456eV) occ=1.000 0.4577580E+00 ( 12.456eV) occ=1.000 0.4533683E+00 ( 12.337eV) occ=1.000 0.4383041E+00 ( 11.927eV) occ=1.000 0.4383007E+00 ( 11.927eV) occ=1.000 0.3783750E+00 ( 10.296eV) occ=1.000 0.3079983E+00 ( 8.381eV) occ=1.000 Brillouin zone point: 54 weight= 0.016000 k =< -0.200 0.400 0.000> . =< -0.191 0.382 0.000> orbital energies: 0.8524124E+00 ( 23.196eV) occ=0.000 0.7232257E+00 ( 19.680eV) occ=0.000 0.5829859E+00 ( 15.864eV) occ=0.000 0.5685603E+00 ( 15.471eV) occ=0.936 0.5681673E+00 ( 15.461eV) occ=0.956 0.5590109E+00 ( 15.212eV) occ=1.000 0.5480939E+00 ( 14.915eV) occ=1.000 0.5454140E+00 ( 14.842eV) occ=1.000 0.5438562E+00 ( 14.799eV) occ=1.000 0.5410706E+00 ( 14.723eV) occ=1.000 0.5315026E+00 ( 14.463eV) occ=1.000 0.5226619E+00 ( 14.222eV) occ=1.000 0.5079263E+00 ( 13.821eV) occ=1.000 0.5017980E+00 ( 13.655eV) occ=1.000 0.4899137E+00 ( 13.331eV) occ=1.000 0.4815908E+00 ( 13.105eV) occ=1.000 0.4756104E+00 ( 12.942eV) occ=1.000 0.4607358E+00 ( 12.537eV) occ=1.000 0.4572579E+00 ( 12.443eV) occ=1.000 0.4552128E+00 ( 12.387eV) occ=1.000 0.4467612E+00 ( 12.157eV) occ=1.000 0.4425919E+00 ( 12.044eV) occ=1.000 0.3923241E+00 ( 10.676eV) occ=1.000 0.3254910E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 55 weight= 0.016000 k =< 0.400 -0.400 0.000> . =< 0.382 -0.382 0.000> orbital energies: 0.6997618E+00 ( 19.042eV) occ=0.000 0.6304260E+00 ( 17.155eV) occ=0.000 0.6304067E+00 ( 17.154eV) occ=0.000 0.5845689E+00 ( 15.907eV) occ=0.000 0.5535128E+00 ( 15.062eV) occ=1.000 0.5466980E+00 ( 14.877eV) occ=1.000 0.5466775E+00 ( 14.876eV) occ=1.000 0.5338986E+00 ( 14.528eV) occ=1.000 0.5338830E+00 ( 14.528eV) occ=1.000 0.5316122E+00 ( 14.466eV) occ=1.000 0.5292158E+00 ( 14.401eV) occ=1.000 0.5250580E+00 ( 14.288eV) occ=1.000 0.4985262E+00 ( 13.566eV) occ=1.000 0.4814246E+00 ( 13.100eV) occ=1.000 0.4814066E+00 ( 13.100eV) occ=1.000 0.4811475E+00 ( 13.093eV) occ=1.000 0.4744116E+00 ( 12.909eV) occ=1.000 0.4679477E+00 ( 12.734eV) occ=1.000 0.4679315E+00 ( 12.733eV) occ=1.000 0.4658611E+00 ( 12.677eV) occ=1.000 0.4474334E+00 ( 12.175eV) occ=1.000 0.4246954E+00 ( 11.557eV) occ=1.000 0.4246889E+00 ( 11.556eV) occ=1.000 0.3719687E+00 ( 10.122eV) occ=1.000 Brillouin zone point: 56 weight= 0.016000 k =< 0.400 0.200 0.000> . =< 0.382 0.191 0.000> orbital energies: 0.8524173E+00 ( 23.196eV) occ=0.000 0.7232186E+00 ( 19.680eV) occ=0.000 0.5829865E+00 ( 15.864eV) occ=0.000 0.5685585E+00 ( 15.471eV) occ=0.936 0.5681659E+00 ( 15.461eV) occ=0.956 0.5590102E+00 ( 15.212eV) occ=1.000 0.5480925E+00 ( 14.914eV) occ=1.000 0.5454121E+00 ( 14.842eV) occ=1.000 0.5438559E+00 ( 14.799eV) occ=1.000 0.5410710E+00 ( 14.723eV) occ=1.000 0.5315011E+00 ( 14.463eV) occ=1.000 0.5226587E+00 ( 14.222eV) occ=1.000 0.5079290E+00 ( 13.822eV) occ=1.000 0.5018032E+00 ( 13.655eV) occ=1.000 0.4899141E+00 ( 13.331eV) occ=1.000 0.4815878E+00 ( 13.105eV) occ=1.000 0.4756131E+00 ( 12.942eV) occ=1.000 0.4607357E+00 ( 12.537eV) occ=1.000 0.4572592E+00 ( 12.443eV) occ=1.000 0.4552114E+00 ( 12.387eV) occ=1.000 0.4467622E+00 ( 12.157eV) occ=1.000 0.4425932E+00 ( 12.044eV) occ=1.000 0.3923285E+00 ( 10.676eV) occ=1.000 0.3254936E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 57 weight= 0.016000 k =< 0.200 0.200 0.000> . =< 0.191 0.191 0.000> orbital energies: 0.7617538E+00 ( 20.729eV) occ=0.000 0.6491362E+00 ( 17.664eV) occ=0.000 0.6491230E+00 ( 17.664eV) occ=0.000 0.5718656E+00 ( 15.561eV) occ=0.350 0.5683168E+00 ( 15.465eV) occ=0.949 0.5683115E+00 ( 15.465eV) occ=0.949 0.5615587E+00 ( 15.281eV) occ=1.000 0.5615523E+00 ( 15.281eV) occ=1.000 0.5557224E+00 ( 15.122eV) occ=1.000 0.5466040E+00 ( 14.874eV) occ=1.000 0.5354013E+00 ( 14.569eV) occ=1.000 0.5240180E+00 ( 14.259eV) occ=1.000 0.5237005E+00 ( 14.251eV) occ=1.000 0.5236791E+00 ( 14.250eV) occ=1.000 0.5085100E+00 ( 13.837eV) occ=1.000 0.5079342E+00 ( 13.822eV) occ=1.000 0.4898666E+00 ( 13.330eV) occ=1.000 0.4428623E+00 ( 12.051eV) occ=1.000 0.4428588E+00 ( 12.051eV) occ=1.000 0.4424966E+00 ( 12.041eV) occ=1.000 0.4270890E+00 ( 11.622eV) occ=1.000 0.4183894E+00 ( 11.385eV) occ=1.000 0.4183837E+00 ( 11.385eV) occ=1.000 0.2705771E+00 ( 7.363eV) occ=1.000 Brillouin zone point: 58 weight= 0.016000 k =< 0.000 0.200 0.000> . =< 0.000 0.191 0.000> orbital energies: 0.7208734E+00 ( 19.616eV) occ=0.000 0.7208329E+00 ( 19.615eV) occ=0.000 0.5947587E+00 ( 16.184eV) occ=0.000 0.5785313E+00 ( 15.743eV) occ=0.001 0.5785252E+00 ( 15.743eV) occ=0.001 0.5685686E+00 ( 15.472eV) occ=0.936 0.5684061E+00 ( 15.467eV) occ=0.945 0.5684006E+00 ( 15.467eV) occ=0.945 0.5625069E+00 ( 15.307eV) occ=1.000 0.5625036E+00 ( 15.307eV) occ=1.000 0.5457722E+00 ( 14.851eV) occ=1.000 0.5402485E+00 ( 14.701eV) occ=1.000 0.5402378E+00 ( 14.701eV) occ=1.000 0.5365128E+00 ( 14.599eV) occ=1.000 0.5060142E+00 ( 13.769eV) occ=1.000 0.5060027E+00 ( 13.769eV) occ=1.000 0.4931301E+00 ( 13.419eV) occ=1.000 0.4374848E+00 ( 11.905eV) occ=1.000 0.4374820E+00 ( 11.905eV) occ=1.000 0.4369381E+00 ( 11.890eV) occ=1.000 0.4182053E+00 ( 11.380eV) occ=1.000 0.4182026E+00 ( 11.380eV) occ=1.000 0.4072129E+00 ( 11.081eV) occ=1.000 0.2506248E+00 ( 6.820eV) occ=1.000 Brillouin zone point: 59 weight= 0.016000 k =< 0.200 -0.200 0.000> . =< 0.191 -0.191 0.000> orbital energies: 0.7617540E+00 ( 20.729eV) occ=0.000 0.6491360E+00 ( 17.664eV) occ=0.000 0.6491227E+00 ( 17.664eV) occ=0.000 0.5718658E+00 ( 15.561eV) occ=0.350 0.5683168E+00 ( 15.465eV) occ=0.949 0.5683116E+00 ( 15.465eV) occ=0.949 0.5615588E+00 ( 15.281eV) occ=1.000 0.5615523E+00 ( 15.281eV) occ=1.000 0.5557222E+00 ( 15.122eV) occ=1.000 0.5466038E+00 ( 14.874eV) occ=1.000 0.5354012E+00 ( 14.569eV) occ=1.000 0.5240177E+00 ( 14.259eV) occ=1.000 0.5237002E+00 ( 14.251eV) occ=1.000 0.5236789E+00 ( 14.250eV) occ=1.000 0.5085098E+00 ( 13.837eV) occ=1.000 0.5079346E+00 ( 13.822eV) occ=1.000 0.4898667E+00 ( 13.330eV) occ=1.000 0.4428624E+00 ( 12.051eV) occ=1.000 0.4428588E+00 ( 12.051eV) occ=1.000 0.4424967E+00 ( 12.041eV) occ=1.000 0.4270892E+00 ( 11.622eV) occ=1.000 0.4183894E+00 ( 11.385eV) occ=1.000 0.4183836E+00 ( 11.385eV) occ=1.000 0.2705772E+00 ( 7.363eV) occ=1.000 Brillouin zone point: 60 weight= 0.016000 k =< 0.400 -0.200 0.000> . =< 0.382 -0.191 0.000> orbital energies: 0.8524176E+00 ( 23.196eV) occ=0.000 0.7232179E+00 ( 19.680eV) occ=0.000 0.5829865E+00 ( 15.864eV) occ=0.000 0.5685586E+00 ( 15.471eV) occ=0.936 0.5681659E+00 ( 15.461eV) occ=0.956 0.5590099E+00 ( 15.212eV) occ=1.000 0.5480925E+00 ( 14.914eV) occ=1.000 0.5454121E+00 ( 14.842eV) occ=1.000 0.5438560E+00 ( 14.799eV) occ=1.000 0.5410708E+00 ( 14.723eV) occ=1.000 0.5315010E+00 ( 14.463eV) occ=1.000 0.5226586E+00 ( 14.222eV) occ=1.000 0.5079294E+00 ( 13.822eV) occ=1.000 0.5018028E+00 ( 13.655eV) occ=1.000 0.4899139E+00 ( 13.331eV) occ=1.000 0.4815875E+00 ( 13.105eV) occ=1.000 0.4756131E+00 ( 12.942eV) occ=1.000 0.4607358E+00 ( 12.537eV) occ=1.000 0.4572593E+00 ( 12.443eV) occ=1.000 0.4552116E+00 ( 12.387eV) occ=1.000 0.4467624E+00 ( 12.157eV) occ=1.000 0.4425931E+00 ( 12.044eV) occ=1.000 0.3923283E+00 ( 10.676eV) occ=1.000 0.3254938E+00 ( 8.857eV) occ=1.000 Brillouin zone point: 61 weight= 0.016000 k =< 0.400 0.000 0.000> . =< 0.382 0.000 0.000> orbital energies: 0.8208603E+00 ( 22.337eV) occ=0.000 0.8208404E+00 ( 22.336eV) occ=0.000 0.5785487E+00 ( 15.743eV) occ=0.001 0.5785482E+00 ( 15.743eV) occ=0.001 0.5613771E+00 ( 15.276eV) occ=1.000 0.5526787E+00 ( 15.039eV) occ=1.000 0.5454329E+00 ( 14.842eV) occ=1.000 0.5454326E+00 ( 14.842eV) occ=1.000 0.5439380E+00 ( 14.801eV) occ=1.000 0.5439316E+00 ( 14.801eV) occ=1.000 0.5243145E+00 ( 14.267eV) occ=1.000 0.5220634E+00 ( 14.206eV) occ=1.000 0.5220602E+00 ( 14.206eV) occ=1.000 0.5218996E+00 ( 14.202eV) occ=1.000 0.4923975E+00 ( 13.399eV) occ=1.000 0.4923930E+00 ( 13.399eV) occ=1.000 0.4747939E+00 ( 12.920eV) occ=1.000 0.4577613E+00 ( 12.456eV) occ=1.000 0.4577584E+00 ( 12.456eV) occ=1.000 0.4533699E+00 ( 12.337eV) occ=1.000 0.4383064E+00 ( 11.927eV) occ=1.000 0.4383026E+00 ( 11.927eV) occ=1.000 0.3783806E+00 ( 10.296eV) occ=1.000 0.3080023E+00 ( 8.381eV) occ=1.000 Brillouin zone point: 62 weight= 0.016000 k =< 0.200 0.000 0.000> . =< 0.191 0.000 0.000> orbital energies: 0.7208559E+00 ( 19.616eV) occ=0.000 0.7208364E+00 ( 19.615eV) occ=0.000 0.5947763E+00 ( 16.185eV) occ=0.000 0.5785257E+00 ( 15.743eV) occ=0.001 0.5785243E+00 ( 15.743eV) occ=0.001 0.5685677E+00 ( 15.472eV) occ=0.936 0.5684040E+00 ( 15.467eV) occ=0.945 0.5684013E+00 ( 15.467eV) occ=0.945 0.5625086E+00 ( 15.307eV) occ=1.000 0.5625034E+00 ( 15.307eV) occ=1.000 0.5457674E+00 ( 14.851eV) occ=1.000 0.5402447E+00 ( 14.701eV) occ=1.000 0.5402395E+00 ( 14.701eV) occ=1.000 0.5365182E+00 ( 14.600eV) occ=1.000 0.5060078E+00 ( 13.769eV) occ=1.000 0.5060025E+00 ( 13.769eV) occ=1.000 0.4931360E+00 ( 13.419eV) occ=1.000 0.4374841E+00 ( 11.905eV) occ=1.000 0.4374826E+00 ( 11.905eV) occ=1.000 0.4369380E+00 ( 11.890eV) occ=1.000 0.4182067E+00 ( 11.380eV) occ=1.000 0.4182018E+00 ( 11.380eV) occ=1.000 0.4072154E+00 ( 11.081eV) occ=1.000 0.2506260E+00 ( 6.820eV) occ=1.000 Brillouin zone point: 63 weight= 0.008000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6649543E+00 ( 18.094eV) occ=0.000 0.6649300E+00 ( 18.094eV) occ=0.000 0.6649075E+00 ( 18.093eV) occ=0.000 0.5785337E+00 ( 15.743eV) occ=0.001 0.5785197E+00 ( 15.742eV) occ=0.001 0.5785141E+00 ( 15.742eV) occ=0.001 0.5785132E+00 ( 15.742eV) occ=0.001 0.5785124E+00 ( 15.742eV) occ=0.001 0.5785056E+00 ( 15.742eV) occ=0.001 0.5713555E+00 ( 15.547eV) occ=0.473 0.5713476E+00 ( 15.547eV) occ=0.474 0.5713407E+00 ( 15.547eV) occ=0.474 0.5431735E+00 ( 14.781eV) occ=1.000 0.5431617E+00 ( 14.780eV) occ=1.000 0.5004046E+00 ( 13.617eV) occ=1.000 0.5003977E+00 ( 13.617eV) occ=1.000 0.5003915E+00 ( 13.616eV) occ=1.000 0.4308589E+00 ( 11.724eV) occ=1.000 0.4308580E+00 ( 11.724eV) occ=1.000 0.4308572E+00 ( 11.724eV) occ=1.000 0.4082757E+00 ( 11.110eV) occ=1.000 0.4082708E+00 ( 11.110eV) occ=1.000 0.4082655E+00 ( 11.110eV) occ=1.000 0.2298688E+00 ( 6.255eV) occ=1.000 Total BAND energy : -0.1713562003E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/nickel555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.249197E+02 main loop : 0.165986E+03 epilogue : 0.921569E+01 total : 0.200121E+03 cputime/step: 0.873608E+01 ( 19 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.677596E+02 0.356629E+01 dot products : 0.198091E+02 0.104258E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.801509E+00 0.421847E-01 local pseudopotentials : 0.710964E-03 0.374192E-04 non-local pseudopotentials : 0.412800E+02 0.217263E+01 hartree potentials : 0.797153E-02 0.419554E-03 ion-ion interaction : 0.164294E-02 0.864707E-04 structure factors : 0.256167E+01 0.134825E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.118526E+02 0.623823E+00 queue fft : 0.210899E+02 0.111000E+01 queue fft (serial) : 0.893511E+01 0.470269E+00 queue fft (message passing): 0.109846E+02 0.578136E+00 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 Sun Sep 12 19:20:11 2010 <<< Line search: step= 1.00 grad=-5.3D-05 hess= 7.7D-04 energy= -171.356200 mode=bracket new step= 0.03 predicted energy= -171.356921 -------- 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000512 1.73632024 1.73636693 3 Ni 28.0000 1.73630284 0.00001299 1.73635906 4 Ni 28.0000 1.73631845 1.73632798 -0.00000262 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.473 0.000 0.000 > a2=< 0.000 3.473 0.000 > a3=< 0.000 0.000 3.473 > a= 3.473 b= 3.473 c= 3.473 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.9 reciprocal lattice vectors in a.u. b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 19:20:11 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.261738E-06 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.168979E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.160360E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.169023E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.261870E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.169032E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.392452E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.649745E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.392344E-06 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.168949E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.160360E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.647668E-06 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.139499E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.635166E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 15 - error(before)= 0.160364E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 16 - error(before)= 0.168710E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 17 - error(before)= 0.392307E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 18 - error(before)= 0.635272E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 19 - error(before)= 0.392324E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 20 - error(before)= 0.168634E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 21 - error(before)= 0.261163E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 22 - error(before)= 0.168980E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 23 - error(before)= 0.160372E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 24 - error(before)= 0.168969E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 25 - error(before)= 0.262116E-06 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 26 - error(before)= 0.168677E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 27 - error(before)= 0.392344E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 28 - error(before)= 0.635293E-06 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 29 - error(before)= 0.392364E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 30 - error(before)= 0.168638E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 31 - error(before)= 0.392438E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 32 - error(before)= 0.122394E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 33 - error(before)= 0.583391E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 34 - error(before)= 0.122390E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 35 - error(before)= 0.392408E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 36 - error(before)= 0.635858E-06 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 37 - error(before)= 0.584683E-06 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 38 - error(before)= 0.335020E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 39 - error(before)= 0.584657E-06 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 40 - error(before)= 0.635796E-06 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 41 - error(before)= 0.392403E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 42 - error(before)= 0.121953E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 43 - error(before)= 0.583395E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 44 - error(before)= 0.122388E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 45 - error(before)= 0.392450E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 46 - error(before)= 0.168625E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 47 - error(before)= 0.392302E-06 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 48 - error(before)= 0.635223E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 49 - error(before)= 0.392281E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 50 - error(before)= 0.168641E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 51 - error(before)= 0.160398E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 52 - error(before)= 0.635149E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 53 - error(before)= 0.139561E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 54 - error(before)= 0.635150E-06 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 55 - error(before)= 0.160398E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 56 - error(before)= 0.635857E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 57 - error(before)= 0.583482E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 58 - error(before)= 0.335061E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 59 - error(before)= 0.583496E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 60 - error(before)= 0.635786E-06 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 61 - error(before)= 0.139573E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 62 - error(before)= 0.335168E-06 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.562 0.000 0.000 > a2=< 0.000 6.562 0.000 > a3=< 0.000 0.000 6.563 > reciprocal: b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > lattice: a= 6.562 b= 6.562 c= 6.563 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 282.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 63 weight= 0.016 ks=< 0.400 0.400 0.400 >, k=< 0.383 0.383 0.383> weight= 0.016 ks=< 0.200 0.400 0.400 >, k=< 0.191 0.383 0.383> weight= 0.016 ks=< 0.000 0.400 0.400 >, k=< 0.000 0.383 0.383> weight= 0.016 ks=< -0.200 0.400 0.400 >, k=< -0.191 0.383 0.383> weight= 0.016 ks=< -0.400 0.400 0.400 >, k=< -0.383 0.383 0.383> weight= 0.016 ks=< 0.400 0.200 0.400 >, k=< 0.383 0.191 0.383> weight= 0.016 ks=< 0.200 0.200 0.400 >, k=< 0.191 0.191 0.383> weight= 0.016 ks=< 0.000 0.200 0.400 >, k=< 0.000 0.191 0.383> weight= 0.016 ks=< -0.200 0.200 0.400 >, k=< -0.191 0.191 0.383> weight= 0.016 ks=< -0.400 0.200 0.400 >, k=< -0.383 0.191 0.383> weight= 0.016 ks=< 0.400 0.000 0.400 >, k=< 0.383 0.000 0.383> weight= 0.016 ks=< 0.200 0.000 0.400 >, k=< 0.191 0.000 0.383> weight= 0.016 ks=< 0.000 0.000 0.400 >, k=< 0.000 0.000 0.383> weight= 0.016 ks=< -0.200 0.000 0.400 >, k=< -0.191 0.000 0.383> weight= 0.016 ks=< 0.400 0.000 -0.400 >, k=< 0.383 0.000 -0.383> weight= 0.016 ks=< 0.400 -0.200 0.400 >, k=< 0.383 -0.191 0.383> weight= 0.016 ks=< 0.200 -0.200 0.400 >, k=< 0.191 -0.191 0.383> weight= 0.016 ks=< 0.000 -0.200 0.400 >, k=< 0.000 -0.191 0.383> weight= 0.016 ks=< 0.200 0.200 -0.400 >, k=< 0.191 0.191 -0.383> weight= 0.016 ks=< 0.400 0.200 -0.400 >, k=< 0.383 0.191 -0.383> weight= 0.016 ks=< 0.400 -0.400 0.400 >, k=< 0.383 -0.383 0.383> weight= 0.016 ks=< 0.200 -0.400 0.400 >, k=< 0.191 -0.383 0.383> weight= 0.016 ks=< 0.000 0.400 -0.400 >, k=< 0.000 0.383 -0.383> weight= 0.016 ks=< 0.200 0.400 -0.400 >, k=< 0.191 0.383 -0.383> weight= 0.016 ks=< 0.400 0.400 -0.400 >, k=< 0.383 0.383 -0.383> weight= 0.016 ks=< 0.400 0.400 0.200 >, k=< 0.383 0.383 0.191> weight= 0.016 ks=< 0.200 0.400 0.200 >, k=< 0.191 0.383 0.191> weight= 0.016 ks=< 0.000 0.400 0.200 >, k=< 0.000 0.383 0.191> weight= 0.016 ks=< -0.200 0.400 0.200 >, k=< -0.191 0.383 0.191> weight= 0.016 ks=< -0.400 0.400 0.200 >, k=< -0.383 0.383 0.191> weight= 0.016 ks=< 0.400 0.200 0.200 >, k=< 0.383 0.191 0.191> weight= 0.016 ks=< 0.200 0.200 0.200 >, k=< 0.191 0.191 0.191> weight= 0.016 ks=< 0.000 0.200 0.200 >, k=< 0.000 0.191 0.191> weight= 0.016 ks=< -0.200 0.200 0.200 >, k=< -0.191 0.191 0.191> weight= 0.016 ks=< 0.400 -0.200 -0.200 >, k=< 0.383 -0.191 -0.191> weight= 0.016 ks=< 0.400 0.000 0.200 >, k=< 0.383 0.000 0.191> weight= 0.016 ks=< 0.200 0.000 0.200 >, k=< 0.191 0.000 0.191> weight= 0.016 ks=< 0.000 0.000 0.200 >, k=< 0.000 0.000 0.191> weight= 0.016 ks=< 0.200 0.000 -0.200 >, k=< 0.191 0.000 -0.191> weight= 0.016 ks=< 0.400 0.000 -0.200 >, k=< 0.383 0.000 -0.191> weight= 0.016 ks=< 0.400 -0.200 0.200 >, k=< 0.383 -0.191 0.191> weight= 0.016 ks=< 0.200 -0.200 0.200 >, k=< 0.191 -0.191 0.191> weight= 0.016 ks=< 0.000 0.200 -0.200 >, k=< 0.000 0.191 -0.191> weight= 0.016 ks=< 0.200 0.200 -0.200 >, k=< 0.191 0.191 -0.191> weight= 0.016 ks=< 0.400 0.200 -0.200 >, k=< 0.383 0.191 -0.191> weight= 0.016 ks=< 0.400 -0.400 0.200 >, k=< 0.383 -0.383 0.191> weight= 0.016 ks=< -0.200 0.400 -0.200 >, k=< -0.191 0.383 -0.191> weight= 0.016 ks=< 0.000 0.400 -0.200 >, k=< 0.000 0.383 -0.191> weight= 0.016 ks=< 0.200 0.400 -0.200 >, k=< 0.191 0.383 -0.191> weight= 0.016 ks=< 0.400 0.400 -0.200 >, k=< 0.383 0.383 -0.191> weight= 0.016 ks=< 0.400 0.400 0.000 >, k=< 0.383 0.383 0.000> weight= 0.016 ks=< 0.200 0.400 0.000 >, k=< 0.191 0.383 0.000> weight= 0.016 ks=< 0.000 0.400 0.000 >, k=< 0.000 0.383 0.000> weight= 0.016 ks=< -0.200 0.400 0.000 >, k=< -0.191 0.383 0.000> weight= 0.016 ks=< 0.400 -0.400 0.000 >, k=< 0.383 -0.383 0.000> weight= 0.016 ks=< 0.400 0.200 0.000 >, k=< 0.383 0.191 0.000> weight= 0.016 ks=< 0.200 0.200 0.000 >, k=< 0.191 0.191 0.000> weight= 0.016 ks=< 0.000 0.200 0.000 >, k=< 0.000 0.191 0.000> weight= 0.016 ks=< 0.200 -0.200 0.000 >, k=< 0.191 -0.191 0.000> weight= 0.016 ks=< 0.400 -0.200 0.000 >, k=< 0.383 -0.191 0.000> weight= 0.016 ks=< 0.400 0.000 0.000 >, k=< 0.383 0.000 0.000> weight= 0.016 ks=< 0.200 0.000 0.000 >, k=< 0.191 0.000 0.000> weight= 0.008 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000> computational grids: density cutoff=100.000 fft= 32x 32x 32( 13517 waves 13517 per task) wavefnc 1 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 2 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 3 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 4 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 5 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 6 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 7 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 8 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 9 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 10 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 11 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 12 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 13 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 14 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 15 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 16 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 17 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 18 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 19 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 20 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 21 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 22 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 23 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 24 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 25 cutoff= 50.000 fft= 32x 32x 32( 4764 waves 4764 per task) wavefnc 26 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 27 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 28 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 29 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 30 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 31 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 32 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 33 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 34 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 35 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 36 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 37 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 38 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 39 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 40 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 41 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 42 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 43 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 44 cutoff= 50.000 fft= 32x 32x 32( 4794 waves 4794 per task) wavefnc 45 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 46 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 47 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 48 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 49 cutoff= 50.000 fft= 32x 32x 32( 4785 waves 4785 per task) wavefnc 50 cutoff= 50.000 fft= 32x 32x 32( 4746 waves 4746 per task) wavefnc 51 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 52 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 53 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 54 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 55 cutoff= 50.000 fft= 32x 32x 32( 4762 waves 4762 per task) wavefnc 56 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 57 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 58 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 59 cutoff= 50.000 fft= 32x 32x 32( 4777 waves 4777 per task) wavefnc 60 cutoff= 50.000 fft= 32x 32x 32( 4778 waves 4778 per task) wavefnc 61 cutoff= 50.000 fft= 32x 32x 32( 4773 waves 4773 per task) wavefnc 62 cutoff= 50.000 fft= 32x 32x 32( 4797 waves 4797 per task) wavefnc 63 cutoff= 50.000 fft= 32x 32x 32( 4801 waves 4801 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 19:20:38 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713549484E+03 -0.21702E-02 0.58907E-04 0.56394E-03 2 -0.1713554614E+03 -0.51294E-03 0.32729E-04 0.32932E-03 3 -0.1713557872E+03 -0.32581E-03 0.17548E-04 0.18584E-03 4 -0.1713559449E+03 -0.15777E-03 0.10061E-04 0.11049E-03 5 -0.1713560692E+03 -0.12430E-03 0.54344E-05 0.61560E-04 6 -0.1713561430E+03 -0.73743E-04 0.30262E-05 0.34605E-04 7 -0.1713562084E+03 -0.65428E-04 0.14565E-05 0.16335E-04 8 -0.1713562372E+03 -0.28770E-04 0.80338E-06 0.84621E-05 9 -0.1713562567E+03 -0.19503E-04 0.44960E-06 0.40957E-05 10 -0.1713562662E+03 -0.95327E-05 0.27116E-06 0.20740E-05 11 -0.1713562701E+03 -0.38988E-05 0.17844E-06 0.11939E-05 12 -0.1713562702E+03 -0.79684E-07 0.11371E-06 0.75718E-06 13 -0.1713562702E+03 0.12495E-07 0.72905E-07 0.48189E-06 14 -0.1713562702E+03 0.47627E-08 0.47091E-07 0.30903E-06 15 -0.1713562702E+03 0.13988E-07 0.30206E-07 0.19687E-06 16 -0.1713562702E+03 -0.20377E-08 0.19598E-07 0.12704E-06 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 19:23:02 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713569204E+03 ( -0.42839E+02/ion) total orbital energy: 0.1985147943E+02 ( 0.82714E+00/electron) hartree energy : 0.2374159890E+02 ( 0.98923E+00/electron) exc-corr energy : -0.6523729180E+02 ( -0.27182E+01/electron) ion-ion energy : -0.1397317732E+03 ( -0.34933E+02/ion) smearing energy : -0.6502017649E-03 ( -0.27092E-04/electron) K.S. kinetic energy : 0.1540062900E+03 ( 0.64169E+01/electron) K.S. V_l energy : 0.5543096486E+02 ( 0.23096E+01/electron) K.S. V_nl energy : -0.1596165733E+03 ( -0.66507E+01/electron) K.S. V_Hart energy : 0.4748319780E+02 ( 0.19785E+01/electron) K.S. V_xc energy : -0.3750173676E+02 ( -0.15626E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.6116902591E+00 Fermi energy = 0.5768770E+00 ( 15.698eV) Brillouin zone point: 1 weight= 0.016000 k =< 0.400 0.400 0.400> . =< 0.383 0.383 0.383> orbital energies: 0.6247929E+00 ( 17.002eV) occ=0.000 0.6247876E+00 ( 17.001eV) occ=0.000 0.6247866E+00 ( 17.001eV) occ=0.000 0.5774908E+00 ( 15.714eV) occ=0.341 0.5774880E+00 ( 15.714eV) occ=0.341 0.5774852E+00 ( 15.714eV) occ=0.342 0.5714435E+00 ( 15.550eV) occ=0.995 0.5714423E+00 ( 15.550eV) occ=0.995 0.5270593E+00 ( 14.342eV) occ=1.000 0.5247137E+00 ( 14.278eV) occ=1.000 0.5247085E+00 ( 14.278eV) occ=1.000 0.5247077E+00 ( 14.278eV) occ=1.000 0.5096745E+00 ( 13.869eV) occ=1.000 0.5096697E+00 ( 13.869eV) occ=1.000 0.5096655E+00 ( 13.869eV) occ=1.000 0.5059373E+00 ( 13.767eV) occ=1.000 0.5059266E+00 ( 13.767eV) occ=1.000 0.4961916E+00 ( 13.502eV) occ=1.000 0.4961892E+00 ( 13.502eV) occ=1.000 0.4961857E+00 ( 13.502eV) occ=1.000 0.4147757E+00 ( 11.287eV) occ=1.000 0.4147731E+00 ( 11.287eV) occ=1.000 0.4147728E+00 ( 11.287eV) occ=1.000 0.3972131E+00 ( 10.809eV) occ=1.000 Brillouin zone point: 2 weight= 0.016000 k =< 0.200 0.400 0.400> . =< 0.191 0.383 0.383> orbital energies: 0.6941428E+00 ( 18.889eV) occ=0.000 0.6335416E+00 ( 17.240eV) occ=0.000 0.6335376E+00 ( 17.240eV) occ=0.000 0.5838190E+00 ( 15.887eV) occ=0.001 0.5698488E+00 ( 15.506eV) occ=0.999 0.5686860E+00 ( 15.475eV) occ=1.000 0.5686833E+00 ( 15.475eV) occ=1.000 0.5539915E+00 ( 15.075eV) occ=1.000 0.5237419E+00 ( 14.252eV) occ=1.000 0.5227165E+00 ( 14.224eV) occ=1.000 0.5227138E+00 ( 14.224eV) occ=1.000 0.5142053E+00 ( 13.992eV) occ=1.000 0.5053969E+00 ( 13.753eV) occ=1.000 0.5015809E+00 ( 13.649eV) occ=1.000 0.4966137E+00 ( 13.514eV) occ=1.000 0.4966097E+00 ( 13.514eV) occ=1.000 0.4905382E+00 ( 13.348eV) occ=1.000 0.4828751E+00 ( 13.140eV) occ=1.000 0.4828738E+00 ( 13.140eV) occ=1.000 0.4782193E+00 ( 13.013eV) occ=1.000 0.4365622E+00 ( 11.880eV) occ=1.000 0.4228470E+00 ( 11.506eV) occ=1.000 0.4228454E+00 ( 11.506eV) occ=1.000 0.3830373E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 3 weight= 0.016000 k =< 0.000 0.400 0.400> . =< 0.000 0.383 0.383> orbital energies: 0.7064192E+00 ( 19.223eV) occ=0.000 0.6366138E+00 ( 17.323eV) occ=0.000 0.6366093E+00 ( 17.323eV) occ=0.000 0.5903272E+00 ( 16.064eV) occ=0.000 0.5589016E+00 ( 15.209eV) occ=1.000 0.5519990E+00 ( 15.021eV) occ=1.000 0.5519942E+00 ( 15.021eV) occ=1.000 0.5390470E+00 ( 14.668eV) occ=1.000 0.5390431E+00 ( 14.668eV) occ=1.000 0.5367437E+00 ( 14.606eV) occ=1.000 0.5343249E+00 ( 14.540eV) occ=1.000 0.5301125E+00 ( 14.425eV) occ=1.000 0.5032897E+00 ( 13.695eV) occ=1.000 0.4860009E+00 ( 13.225eV) occ=1.000 0.4859960E+00 ( 13.225eV) occ=1.000 0.4857805E+00 ( 13.219eV) occ=1.000 0.4789397E+00 ( 13.033eV) occ=1.000 0.4724150E+00 ( 12.855eV) occ=1.000 0.4724112E+00 ( 12.855eV) occ=1.000 0.4702771E+00 ( 12.797eV) occ=1.000 0.4518752E+00 ( 12.296eV) occ=1.000 0.4291603E+00 ( 11.678eV) occ=1.000 0.4291588E+00 ( 11.678eV) occ=1.000 0.3763673E+00 ( 10.242eV) occ=1.000 Brillouin zone point: 4 weight= 0.016000 k =< -0.200 0.400 0.400> . =< -0.191 0.383 0.383> orbital energies: 0.6941423E+00 ( 18.889eV) occ=0.000 0.6335415E+00 ( 17.240eV) occ=0.000 0.6335381E+00 ( 17.240eV) occ=0.000 0.5838188E+00 ( 15.887eV) occ=0.001 0.5698484E+00 ( 15.506eV) occ=0.999 0.5686853E+00 ( 15.475eV) occ=1.000 0.5686835E+00 ( 15.475eV) occ=1.000 0.5539916E+00 ( 15.075eV) occ=1.000 0.5237418E+00 ( 14.252eV) occ=1.000 0.5227161E+00 ( 14.224eV) occ=1.000 0.5227127E+00 ( 14.224eV) occ=1.000 0.5142059E+00 ( 13.992eV) occ=1.000 0.5053962E+00 ( 13.753eV) occ=1.000 0.5015801E+00 ( 13.649eV) occ=1.000 0.4966138E+00 ( 13.514eV) occ=1.000 0.4966104E+00 ( 13.514eV) occ=1.000 0.4905389E+00 ( 13.348eV) occ=1.000 0.4828751E+00 ( 13.140eV) occ=1.000 0.4828741E+00 ( 13.140eV) occ=1.000 0.4782195E+00 ( 13.013eV) occ=1.000 0.4365624E+00 ( 11.880eV) occ=1.000 0.4228465E+00 ( 11.506eV) occ=1.000 0.4228461E+00 ( 11.506eV) occ=1.000 0.3830379E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 5 weight= 0.016000 k =< -0.400 0.400 0.400> . =< -0.383 0.383 0.383> orbital energies: 0.6247908E+00 ( 17.002eV) occ=0.000 0.6247903E+00 ( 17.002eV) occ=0.000 0.6247855E+00 ( 17.001eV) occ=0.000 0.5774901E+00 ( 15.714eV) occ=0.341 0.5774876E+00 ( 15.714eV) occ=0.341 0.5774847E+00 ( 15.714eV) occ=0.342 0.5714445E+00 ( 15.550eV) occ=0.995 0.5714414E+00 ( 15.550eV) occ=0.995 0.5270608E+00 ( 14.342eV) occ=1.000 0.5247120E+00 ( 14.278eV) occ=1.000 0.5247112E+00 ( 14.278eV) occ=1.000 0.5247061E+00 ( 14.278eV) occ=1.000 0.5096723E+00 ( 13.869eV) occ=1.000 0.5096696E+00 ( 13.869eV) occ=1.000 0.5096654E+00 ( 13.869eV) occ=1.000 0.5059337E+00 ( 13.767eV) occ=1.000 0.5059298E+00 ( 13.767eV) occ=1.000 0.4961922E+00 ( 13.502eV) occ=1.000 0.4961896E+00 ( 13.502eV) occ=1.000 0.4961871E+00 ( 13.502eV) occ=1.000 0.4147750E+00 ( 11.287eV) occ=1.000 0.4147742E+00 ( 11.287eV) occ=1.000 0.4147723E+00 ( 11.287eV) occ=1.000 0.3972137E+00 ( 10.809eV) occ=1.000 Brillouin zone point: 6 weight= 0.016000 k =< 0.400 0.200 0.400> . =< 0.383 0.191 0.383> orbital energies: 0.6941463E+00 ( 18.889eV) occ=0.000 0.6335399E+00 ( 17.240eV) occ=0.000 0.6335377E+00 ( 17.240eV) occ=0.000 0.5838197E+00 ( 15.887eV) occ=0.001 0.5698488E+00 ( 15.506eV) occ=0.999 0.5686859E+00 ( 15.475eV) occ=1.000 0.5686840E+00 ( 15.475eV) occ=1.000 0.5539912E+00 ( 15.075eV) occ=1.000 0.5237415E+00 ( 14.252eV) occ=1.000 0.5227185E+00 ( 14.224eV) occ=1.000 0.5227150E+00 ( 14.224eV) occ=1.000 0.5142046E+00 ( 13.992eV) occ=1.000 0.5053978E+00 ( 13.753eV) occ=1.000 0.5015812E+00 ( 13.649eV) occ=1.000 0.4966126E+00 ( 13.514eV) occ=1.000 0.4966083E+00 ( 13.514eV) occ=1.000 0.4905380E+00 ( 13.348eV) occ=1.000 0.4828748E+00 ( 13.140eV) occ=1.000 0.4828738E+00 ( 13.140eV) occ=1.000 0.4782201E+00 ( 13.013eV) occ=1.000 0.4365626E+00 ( 11.880eV) occ=1.000 0.4228465E+00 ( 11.506eV) occ=1.000 0.4228449E+00 ( 11.506eV) occ=1.000 0.3830382E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 7 weight= 0.016000 k =< 0.200 0.200 0.400> . =< 0.191 0.191 0.383> orbital energies: 0.7374627E+00 ( 20.068eV) occ=0.000 0.7374588E+00 ( 20.067eV) occ=0.000 0.5940531E+00 ( 16.165eV) occ=0.000 0.5753653E+00 ( 15.657eV) occ=0.812 0.5751362E+00 ( 15.650eV) occ=0.845 0.5751323E+00 ( 15.650eV) occ=0.845 0.5625768E+00 ( 15.309eV) occ=1.000 0.5520194E+00 ( 15.021eV) occ=1.000 0.5379952E+00 ( 14.640eV) occ=1.000 0.5379879E+00 ( 14.640eV) occ=1.000 0.5313757E+00 ( 14.460eV) occ=1.000 0.5181846E+00 ( 14.101eV) occ=1.000 0.5107544E+00 ( 13.898eV) occ=1.000 0.5022974E+00 ( 13.668eV) occ=1.000 0.4945569E+00 ( 13.458eV) occ=1.000 0.4945514E+00 ( 13.458eV) occ=1.000 0.4832329E+00 ( 13.150eV) occ=1.000 0.4671154E+00 ( 12.711eV) occ=1.000 0.4627916E+00 ( 12.593eV) occ=1.000 0.4627909E+00 ( 12.593eV) occ=1.000 0.4479137E+00 ( 12.188eV) occ=1.000 0.4479117E+00 ( 12.188eV) occ=1.000 0.4058236E+00 ( 11.043eV) occ=1.000 0.3449293E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 8 weight= 0.016000 k =< 0.000 0.200 0.400> . =< 0.000 0.191 0.383> orbital energies: 0.8179208E+00 ( 22.257eV) occ=0.000 0.7299798E+00 ( 19.864eV) occ=0.000 0.5887172E+00 ( 16.020eV) occ=0.000 0.5741232E+00 ( 15.623eV) occ=0.937 0.5737271E+00 ( 15.612eV) occ=0.957 0.5644704E+00 ( 15.360eV) occ=1.000 0.5534230E+00 ( 15.060eV) occ=1.000 0.5507103E+00 ( 14.986eV) occ=1.000 0.5491246E+00 ( 14.943eV) occ=1.000 0.5463081E+00 ( 14.866eV) occ=1.000 0.5366398E+00 ( 14.603eV) occ=1.000 0.5276995E+00 ( 14.360eV) occ=1.000 0.5127989E+00 ( 13.954eV) occ=1.000 0.5066419E+00 ( 13.787eV) occ=1.000 0.4946341E+00 ( 13.460eV) occ=1.000 0.4862431E+00 ( 13.231eV) occ=1.000 0.4801356E+00 ( 13.065eV) occ=1.000 0.4651388E+00 ( 12.657eV) occ=1.000 0.4615967E+00 ( 12.561eV) occ=1.000 0.4595972E+00 ( 12.506eV) occ=1.000 0.4509865E+00 ( 12.272eV) occ=1.000 0.4468439E+00 ( 12.159eV) occ=1.000 0.3966619E+00 ( 10.794eV) occ=1.000 0.3297195E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 9 weight= 0.016000 k =< -0.200 0.200 0.400> . =< -0.191 0.191 0.383> orbital energies: 0.7374627E+00 ( 20.068eV) occ=0.000 0.7374579E+00 ( 20.067eV) occ=0.000 0.5940542E+00 ( 16.165eV) occ=0.000 0.5753651E+00 ( 15.657eV) occ=0.812 0.5751351E+00 ( 15.650eV) occ=0.845 0.5751313E+00 ( 15.650eV) occ=0.845 0.5625764E+00 ( 15.309eV) occ=1.000 0.5520203E+00 ( 15.021eV) occ=1.000 0.5379948E+00 ( 14.640eV) occ=1.000 0.5379876E+00 ( 14.640eV) occ=1.000 0.5313742E+00 ( 14.460eV) occ=1.000 0.5181815E+00 ( 14.101eV) occ=1.000 0.5107567E+00 ( 13.899eV) occ=1.000 0.5022985E+00 ( 13.668eV) occ=1.000 0.4945564E+00 ( 13.458eV) occ=1.000 0.4945508E+00 ( 13.458eV) occ=1.000 0.4832332E+00 ( 13.150eV) occ=1.000 0.4671158E+00 ( 12.711eV) occ=1.000 0.4627912E+00 ( 12.593eV) occ=1.000 0.4627909E+00 ( 12.593eV) occ=1.000 0.4479144E+00 ( 12.188eV) occ=1.000 0.4479123E+00 ( 12.188eV) occ=1.000 0.4058250E+00 ( 11.043eV) occ=1.000 0.3449294E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 10 weight= 0.016000 k =< -0.400 0.200 0.400> . =< -0.383 0.191 0.383> orbital energies: 0.6941423E+00 ( 18.889eV) occ=0.000 0.6335417E+00 ( 17.240eV) occ=0.000 0.6335402E+00 ( 17.240eV) occ=0.000 0.5838188E+00 ( 15.887eV) occ=0.001 0.5698483E+00 ( 15.506eV) occ=0.999 0.5686848E+00 ( 15.475eV) occ=1.000 0.5686839E+00 ( 15.475eV) occ=1.000 0.5539917E+00 ( 15.075eV) occ=1.000 0.5237425E+00 ( 14.252eV) occ=1.000 0.5227163E+00 ( 14.224eV) occ=1.000 0.5227124E+00 ( 14.224eV) occ=1.000 0.5142071E+00 ( 13.992eV) occ=1.000 0.5053949E+00 ( 13.753eV) occ=1.000 0.5015792E+00 ( 13.649eV) occ=1.000 0.4966139E+00 ( 13.514eV) occ=1.000 0.4966100E+00 ( 13.514eV) occ=1.000 0.4905390E+00 ( 13.348eV) occ=1.000 0.4828755E+00 ( 13.140eV) occ=1.000 0.4828744E+00 ( 13.140eV) occ=1.000 0.4782196E+00 ( 13.013eV) occ=1.000 0.4365621E+00 ( 11.880eV) occ=1.000 0.4228472E+00 ( 11.506eV) occ=1.000 0.4228464E+00 ( 11.506eV) occ=1.000 0.3830381E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 11 weight= 0.016000 k =< 0.400 0.000 0.400> . =< 0.383 0.000 0.383> orbital energies: 0.7064238E+00 ( 19.223eV) occ=0.000 0.6366119E+00 ( 17.323eV) occ=0.000 0.6366099E+00 ( 17.323eV) occ=0.000 0.5903279E+00 ( 16.064eV) occ=0.000 0.5589019E+00 ( 15.209eV) occ=1.000 0.5519980E+00 ( 15.021eV) occ=1.000 0.5519966E+00 ( 15.021eV) occ=1.000 0.5390469E+00 ( 14.668eV) occ=1.000 0.5390451E+00 ( 14.668eV) occ=1.000 0.5367425E+00 ( 14.606eV) occ=1.000 0.5343250E+00 ( 14.540eV) occ=1.000 0.5301117E+00 ( 14.425eV) occ=1.000 0.5032906E+00 ( 13.695eV) occ=1.000 0.4859989E+00 ( 13.225eV) occ=1.000 0.4859960E+00 ( 13.225eV) occ=1.000 0.4857791E+00 ( 13.219eV) occ=1.000 0.4789394E+00 ( 13.033eV) occ=1.000 0.4724137E+00 ( 12.855eV) occ=1.000 0.4724123E+00 ( 12.855eV) occ=1.000 0.4702781E+00 ( 12.797eV) occ=1.000 0.4518768E+00 ( 12.296eV) occ=1.000 0.4291598E+00 ( 11.678eV) occ=1.000 0.4291585E+00 ( 11.678eV) occ=1.000 0.3763691E+00 ( 10.242eV) occ=1.000 Brillouin zone point: 12 weight= 0.016000 k =< 0.200 0.000 0.400> . =< 0.191 0.000 0.383> orbital energies: 0.8179315E+00 ( 22.257eV) occ=0.000 0.7299802E+00 ( 19.864eV) occ=0.000 0.5887170E+00 ( 16.020eV) occ=0.000 0.5741233E+00 ( 15.623eV) occ=0.937 0.5737271E+00 ( 15.612eV) occ=0.957 0.5644700E+00 ( 15.360eV) occ=1.000 0.5534233E+00 ( 15.060eV) occ=1.000 0.5507109E+00 ( 14.986eV) occ=1.000 0.5491252E+00 ( 14.943eV) occ=1.000 0.5463074E+00 ( 14.866eV) occ=1.000 0.5366396E+00 ( 14.603eV) occ=1.000 0.5277000E+00 ( 14.360eV) occ=1.000 0.5127991E+00 ( 13.954eV) occ=1.000 0.5066408E+00 ( 13.787eV) occ=1.000 0.4946329E+00 ( 13.460eV) occ=1.000 0.4862428E+00 ( 13.231eV) occ=1.000 0.4801356E+00 ( 13.065eV) occ=1.000 0.4651387E+00 ( 12.657eV) occ=1.000 0.4615967E+00 ( 12.561eV) occ=1.000 0.4595983E+00 ( 12.506eV) occ=1.000 0.4509869E+00 ( 12.272eV) occ=1.000 0.4468438E+00 ( 12.159eV) occ=1.000 0.3966615E+00 ( 10.794eV) occ=1.000 0.3297203E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 13 weight= 0.016000 k =< 0.000 0.000 0.400> . =< 0.000 0.000 0.383> orbital energies: 0.8280001E+00 ( 22.531eV) occ=0.000 0.8279959E+00 ( 22.531eV) occ=0.000 0.5842428E+00 ( 15.898eV) occ=0.001 0.5842382E+00 ( 15.898eV) occ=0.001 0.5668664E+00 ( 15.425eV) occ=1.000 0.5580648E+00 ( 15.186eV) occ=1.000 0.5507380E+00 ( 14.986eV) occ=1.000 0.5507365E+00 ( 14.986eV) occ=1.000 0.5492191E+00 ( 14.945eV) occ=1.000 0.5492097E+00 ( 14.945eV) occ=1.000 0.5294422E+00 ( 14.407eV) occ=1.000 0.5271028E+00 ( 14.343eV) occ=1.000 0.5271002E+00 ( 14.343eV) occ=1.000 0.5269223E+00 ( 14.338eV) occ=1.000 0.4971368E+00 ( 13.528eV) occ=1.000 0.4971361E+00 ( 13.528eV) occ=1.000 0.4793011E+00 ( 13.043eV) occ=1.000 0.4621332E+00 ( 12.575eV) occ=1.000 0.4621328E+00 ( 12.575eV) occ=1.000 0.4576577E+00 ( 12.454eV) occ=1.000 0.4424553E+00 ( 12.040eV) occ=1.000 0.4424540E+00 ( 12.040eV) occ=1.000 0.3826425E+00 ( 10.412eV) occ=1.000 0.3121461E+00 ( 8.494eV) occ=1.000 Brillouin zone point: 14 weight= 0.016000 k =< -0.200 0.000 0.400> . =< -0.191 0.000 0.383> orbital energies: 0.8598246E+00 ( 23.397eV) occ=0.000 0.7299832E+00 ( 19.864eV) occ=0.000 0.5887176E+00 ( 16.020eV) occ=0.000 0.5741234E+00 ( 15.623eV) occ=0.937 0.5737270E+00 ( 15.612eV) occ=0.957 0.5644703E+00 ( 15.360eV) occ=1.000 0.5534230E+00 ( 15.060eV) occ=1.000 0.5507107E+00 ( 14.986eV) occ=1.000 0.5491247E+00 ( 14.943eV) occ=1.000 0.5463083E+00 ( 14.866eV) occ=1.000 0.5366403E+00 ( 14.603eV) occ=1.000 0.5277006E+00 ( 14.360eV) occ=1.000 0.5127977E+00 ( 13.954eV) occ=1.000 0.5066417E+00 ( 13.787eV) occ=1.000 0.4946334E+00 ( 13.460eV) occ=1.000 0.4862438E+00 ( 13.231eV) occ=1.000 0.4801355E+00 ( 13.065eV) occ=1.000 0.4651383E+00 ( 12.657eV) occ=1.000 0.4615965E+00 ( 12.561eV) occ=1.000 0.4595973E+00 ( 12.506eV) occ=1.000 0.4509864E+00 ( 12.272eV) occ=1.000 0.4468442E+00 ( 12.159eV) occ=1.000 0.3966623E+00 ( 10.794eV) occ=1.000 0.3297194E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 15 weight= 0.016000 k =< 0.400 0.000 -0.400> . =< 0.383 0.000 -0.383> orbital energies: 0.7064200E+00 ( 19.223eV) occ=0.000 0.6366140E+00 ( 17.323eV) occ=0.000 0.6366119E+00 ( 17.323eV) occ=0.000 0.5903272E+00 ( 16.064eV) occ=0.000 0.5589021E+00 ( 15.209eV) occ=1.000 0.5519977E+00 ( 15.021eV) occ=1.000 0.5519963E+00 ( 15.021eV) occ=1.000 0.5390458E+00 ( 14.668eV) occ=1.000 0.5390440E+00 ( 14.668eV) occ=1.000 0.5367440E+00 ( 14.606eV) occ=1.000 0.5343257E+00 ( 14.540eV) occ=1.000 0.5301131E+00 ( 14.425eV) occ=1.000 0.5032888E+00 ( 13.695eV) occ=1.000 0.4860000E+00 ( 13.225eV) occ=1.000 0.4859972E+00 ( 13.225eV) occ=1.000 0.4857799E+00 ( 13.219eV) occ=1.000 0.4789395E+00 ( 13.033eV) occ=1.000 0.4724132E+00 ( 12.855eV) occ=1.000 0.4724119E+00 ( 12.855eV) occ=1.000 0.4702770E+00 ( 12.797eV) occ=1.000 0.4518751E+00 ( 12.296eV) occ=1.000 0.4291613E+00 ( 11.678eV) occ=1.000 0.4291600E+00 ( 11.678eV) occ=1.000 0.3763675E+00 ( 10.242eV) occ=1.000 Brillouin zone point: 16 weight= 0.016000 k =< 0.400 -0.200 0.400> . =< 0.383 -0.191 0.383> orbital energies: 0.6941451E+00 ( 18.889eV) occ=0.000 0.6335401E+00 ( 17.240eV) occ=0.000 0.6335385E+00 ( 17.240eV) occ=0.000 0.5838193E+00 ( 15.887eV) occ=0.001 0.5698478E+00 ( 15.506eV) occ=0.999 0.5686850E+00 ( 15.475eV) occ=1.000 0.5686839E+00 ( 15.475eV) occ=1.000 0.5539910E+00 ( 15.075eV) occ=1.000 0.5237410E+00 ( 14.252eV) occ=1.000 0.5227166E+00 ( 14.224eV) occ=1.000 0.5227128E+00 ( 14.224eV) occ=1.000 0.5142061E+00 ( 13.992eV) occ=1.000 0.5053963E+00 ( 13.753eV) occ=1.000 0.5015792E+00 ( 13.649eV) occ=1.000 0.4966134E+00 ( 13.514eV) occ=1.000 0.4966094E+00 ( 13.514eV) occ=1.000 0.4905397E+00 ( 13.348eV) occ=1.000 0.4828749E+00 ( 13.140eV) occ=1.000 0.4828741E+00 ( 13.140eV) occ=1.000 0.4782206E+00 ( 13.013eV) occ=1.000 0.4365630E+00 ( 11.880eV) occ=1.000 0.4228466E+00 ( 11.506eV) occ=1.000 0.4228456E+00 ( 11.506eV) occ=1.000 0.3830397E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 17 weight= 0.016000 k =< 0.200 -0.200 0.400> . =< 0.191 -0.191 0.383> orbital energies: 0.7374615E+00 ( 20.068eV) occ=0.000 0.7374575E+00 ( 20.067eV) occ=0.000 0.5940541E+00 ( 16.165eV) occ=0.000 0.5753648E+00 ( 15.657eV) occ=0.812 0.5751350E+00 ( 15.650eV) occ=0.845 0.5751312E+00 ( 15.650eV) occ=0.845 0.5625760E+00 ( 15.309eV) occ=1.000 0.5520194E+00 ( 15.021eV) occ=1.000 0.5379944E+00 ( 14.640eV) occ=1.000 0.5379872E+00 ( 14.639eV) occ=1.000 0.5313735E+00 ( 14.460eV) occ=1.000 0.5181827E+00 ( 14.101eV) occ=1.000 0.5107565E+00 ( 13.899eV) occ=1.000 0.5022985E+00 ( 13.668eV) occ=1.000 0.4945558E+00 ( 13.458eV) occ=1.000 0.4945502E+00 ( 13.458eV) occ=1.000 0.4832336E+00 ( 13.150eV) occ=1.000 0.4671156E+00 ( 12.711eV) occ=1.000 0.4627916E+00 ( 12.593eV) occ=1.000 0.4627912E+00 ( 12.593eV) occ=1.000 0.4479148E+00 ( 12.188eV) occ=1.000 0.4479128E+00 ( 12.188eV) occ=1.000 0.4058242E+00 ( 11.043eV) occ=1.000 0.3449306E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 18 weight= 0.016000 k =< 0.000 -0.200 0.400> . =< 0.000 -0.191 0.383> orbital energies: 0.8598294E+00 ( 23.397eV) occ=0.000 0.7299782E+00 ( 19.864eV) occ=0.000 0.5887168E+00 ( 16.020eV) occ=0.000 0.5741231E+00 ( 15.623eV) occ=0.937 0.5737272E+00 ( 15.612eV) occ=0.957 0.5644703E+00 ( 15.360eV) occ=1.000 0.5534232E+00 ( 15.060eV) occ=1.000 0.5507105E+00 ( 14.986eV) occ=1.000 0.5491248E+00 ( 14.943eV) occ=1.000 0.5463076E+00 ( 14.866eV) occ=1.000 0.5366396E+00 ( 14.603eV) occ=1.000 0.5276991E+00 ( 14.360eV) occ=1.000 0.5127996E+00 ( 13.954eV) occ=1.000 0.5066415E+00 ( 13.787eV) occ=1.000 0.4946338E+00 ( 13.460eV) occ=1.000 0.4862426E+00 ( 13.231eV) occ=1.000 0.4801357E+00 ( 13.065eV) occ=1.000 0.4651389E+00 ( 12.657eV) occ=1.000 0.4615968E+00 ( 12.561eV) occ=1.000 0.4595978E+00 ( 12.506eV) occ=1.000 0.4509867E+00 ( 12.272eV) occ=1.000 0.4468437E+00 ( 12.159eV) occ=1.000 0.3966615E+00 ( 10.794eV) occ=1.000 0.3297199E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 19 weight= 0.016000 k =< 0.200 0.200 -0.400> . =< 0.191 0.191 -0.383> orbital energies: 0.7374640E+00 ( 20.068eV) occ=0.000 0.7374581E+00 ( 20.067eV) occ=0.000 0.5940531E+00 ( 16.165eV) occ=0.000 0.5753653E+00 ( 15.657eV) occ=0.812 0.5751362E+00 ( 15.650eV) occ=0.845 0.5751323E+00 ( 15.650eV) occ=0.845 0.5625770E+00 ( 15.309eV) occ=1.000 0.5520197E+00 ( 15.021eV) occ=1.000 0.5379953E+00 ( 14.640eV) occ=1.000 0.5379880E+00 ( 14.640eV) occ=1.000 0.5313759E+00 ( 14.460eV) occ=1.000 0.5181842E+00 ( 14.101eV) occ=1.000 0.5107545E+00 ( 13.898eV) occ=1.000 0.5022975E+00 ( 13.668eV) occ=1.000 0.4945572E+00 ( 13.458eV) occ=1.000 0.4945516E+00 ( 13.458eV) occ=1.000 0.4832328E+00 ( 13.150eV) occ=1.000 0.4671154E+00 ( 12.711eV) occ=1.000 0.4627913E+00 ( 12.593eV) occ=1.000 0.4627910E+00 ( 12.593eV) occ=1.000 0.4479136E+00 ( 12.188eV) occ=1.000 0.4479114E+00 ( 12.188eV) occ=1.000 0.4058238E+00 ( 11.043eV) occ=1.000 0.3449288E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 20 weight= 0.016000 k =< 0.400 0.200 -0.400> . =< 0.383 0.191 -0.383> orbital energies: 0.6941430E+00 ( 18.889eV) occ=0.000 0.6335420E+00 ( 17.240eV) occ=0.000 0.6335394E+00 ( 17.240eV) occ=0.000 0.5838190E+00 ( 15.887eV) occ=0.001 0.5698489E+00 ( 15.506eV) occ=0.999 0.5686857E+00 ( 15.475eV) occ=1.000 0.5686835E+00 ( 15.475eV) occ=1.000 0.5539918E+00 ( 15.075eV) occ=1.000 0.5237428E+00 ( 14.252eV) occ=1.000 0.5227172E+00 ( 14.224eV) occ=1.000 0.5227139E+00 ( 14.224eV) occ=1.000 0.5142063E+00 ( 13.992eV) occ=1.000 0.5053958E+00 ( 13.753eV) occ=1.000 0.5015804E+00 ( 13.649eV) occ=1.000 0.4966136E+00 ( 13.514eV) occ=1.000 0.4966092E+00 ( 13.514eV) occ=1.000 0.4905381E+00 ( 13.348eV) occ=1.000 0.4828754E+00 ( 13.140eV) occ=1.000 0.4828742E+00 ( 13.140eV) occ=1.000 0.4782192E+00 ( 13.013eV) occ=1.000 0.4365619E+00 ( 11.880eV) occ=1.000 0.4228475E+00 ( 11.506eV) occ=1.000 0.4228457E+00 ( 11.506eV) occ=1.000 0.3830372E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 21 weight= 0.016000 k =< 0.400 -0.400 0.400> . =< 0.383 -0.383 0.383> orbital energies: 0.6247910E+00 ( 17.002eV) occ=0.000 0.6247891E+00 ( 17.002eV) occ=0.000 0.6247859E+00 ( 17.001eV) occ=0.000 0.5774896E+00 ( 15.714eV) occ=0.341 0.5774870E+00 ( 15.714eV) occ=0.341 0.5774842E+00 ( 15.714eV) occ=0.342 0.5714442E+00 ( 15.550eV) occ=0.995 0.5714417E+00 ( 15.550eV) occ=0.995 0.5270630E+00 ( 14.342eV) occ=1.000 0.5247116E+00 ( 14.278eV) occ=1.000 0.5247100E+00 ( 14.278eV) occ=1.000 0.5247062E+00 ( 14.278eV) occ=1.000 0.5096713E+00 ( 13.869eV) occ=1.000 0.5096682E+00 ( 13.869eV) occ=1.000 0.5096639E+00 ( 13.869eV) occ=1.000 0.5059346E+00 ( 13.767eV) occ=1.000 0.5059288E+00 ( 13.767eV) occ=1.000 0.4961934E+00 ( 13.502eV) occ=1.000 0.4961910E+00 ( 13.502eV) occ=1.000 0.4961881E+00 ( 13.502eV) occ=1.000 0.4147751E+00 ( 11.287eV) occ=1.000 0.4147737E+00 ( 11.287eV) occ=1.000 0.4147724E+00 ( 11.287eV) occ=1.000 0.3972147E+00 ( 10.809eV) occ=1.000 Brillouin zone point: 22 weight= 0.016000 k =< 0.200 -0.400 0.400> . =< 0.191 -0.383 0.383> orbital energies: 0.6941435E+00 ( 18.889eV) occ=0.000 0.6335409E+00 ( 17.240eV) occ=0.000 0.6335372E+00 ( 17.240eV) occ=0.000 0.5838190E+00 ( 15.887eV) occ=0.001 0.5698478E+00 ( 15.506eV) occ=0.999 0.5686854E+00 ( 15.475eV) occ=1.000 0.5686835E+00 ( 15.475eV) occ=1.000 0.5539910E+00 ( 15.075eV) occ=1.000 0.5237407E+00 ( 14.252eV) occ=1.000 0.5227155E+00 ( 14.224eV) occ=1.000 0.5227124E+00 ( 14.224eV) occ=1.000 0.5142058E+00 ( 13.992eV) occ=1.000 0.5053965E+00 ( 13.753eV) occ=1.000 0.5015795E+00 ( 13.649eV) occ=1.000 0.4966139E+00 ( 13.514eV) occ=1.000 0.4966103E+00 ( 13.514eV) occ=1.000 0.4905397E+00 ( 13.348eV) occ=1.000 0.4828747E+00 ( 13.140eV) occ=1.000 0.4828742E+00 ( 13.140eV) occ=1.000 0.4782202E+00 ( 13.013eV) occ=1.000 0.4365629E+00 ( 11.880eV) occ=1.000 0.4228465E+00 ( 11.506eV) occ=1.000 0.4228456E+00 ( 11.506eV) occ=1.000 0.3830391E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 23 weight= 0.016000 k =< 0.000 0.400 -0.400> . =< 0.000 0.383 -0.383> orbital energies: 0.7064212E+00 ( 19.223eV) occ=0.000 0.6366127E+00 ( 17.323eV) occ=0.000 0.6366082E+00 ( 17.323eV) occ=0.000 0.5903276E+00 ( 16.064eV) occ=0.000 0.5589015E+00 ( 15.209eV) occ=1.000 0.5519993E+00 ( 15.021eV) occ=1.000 0.5519946E+00 ( 15.021eV) occ=1.000 0.5390476E+00 ( 14.668eV) occ=1.000 0.5390437E+00 ( 14.668eV) occ=1.000 0.5367429E+00 ( 14.606eV) occ=1.000 0.5343245E+00 ( 14.540eV) occ=1.000 0.5301118E+00 ( 14.425eV) occ=1.000 0.5032906E+00 ( 13.695eV) occ=1.000 0.4860003E+00 ( 13.225eV) occ=1.000 0.4859955E+00 ( 13.225eV) occ=1.000 0.4857802E+00 ( 13.219eV) occ=1.000 0.4789397E+00 ( 13.033eV) occ=1.000 0.4724152E+00 ( 12.855eV) occ=1.000 0.4724114E+00 ( 12.855eV) occ=1.000 0.4702775E+00 ( 12.797eV) occ=1.000 0.4518761E+00 ( 12.296eV) occ=1.000 0.4291596E+00 ( 11.678eV) occ=1.000 0.4291581E+00 ( 11.678eV) occ=1.000 0.3763681E+00 ( 10.242eV) occ=1.000 Brillouin zone point: 24 weight= 0.016000 k =< 0.200 0.400 -0.400> . =< 0.191 0.383 -0.383> orbital energies: 0.6941448E+00 ( 18.889eV) occ=0.000 0.6335404E+00 ( 17.240eV) occ=0.000 0.6335366E+00 ( 17.240eV) occ=0.000 0.5838195E+00 ( 15.887eV) occ=0.001 0.5698490E+00 ( 15.507eV) occ=0.999 0.5686861E+00 ( 15.475eV) occ=1.000 0.5686838E+00 ( 15.475eV) occ=1.000 0.5539913E+00 ( 15.075eV) occ=1.000 0.5237415E+00 ( 14.252eV) occ=1.000 0.5227179E+00 ( 14.224eV) occ=1.000 0.5227149E+00 ( 14.224eV) occ=1.000 0.5142039E+00 ( 13.992eV) occ=1.000 0.5053982E+00 ( 13.753eV) occ=1.000 0.5015820E+00 ( 13.649eV) occ=1.000 0.4966129E+00 ( 13.514eV) occ=1.000 0.4966092E+00 ( 13.514eV) occ=1.000 0.4905379E+00 ( 13.348eV) occ=1.000 0.4828745E+00 ( 13.140eV) occ=1.000 0.4828738E+00 ( 13.140eV) occ=1.000 0.4782196E+00 ( 13.013eV) occ=1.000 0.4365624E+00 ( 11.880eV) occ=1.000 0.4228462E+00 ( 11.506eV) occ=1.000 0.4228450E+00 ( 11.506eV) occ=1.000 0.3830373E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 25 weight= 0.016000 k =< 0.400 0.400 -0.400> . =< 0.383 0.383 -0.383> orbital energies: 0.6247928E+00 ( 17.002eV) occ=0.000 0.6247875E+00 ( 17.001eV) occ=0.000 0.6247870E+00 ( 17.001eV) occ=0.000 0.5774909E+00 ( 15.714eV) occ=0.341 0.5774882E+00 ( 15.714eV) occ=0.341 0.5774853E+00 ( 15.714eV) occ=0.342 0.5714433E+00 ( 15.550eV) occ=0.995 0.5714424E+00 ( 15.550eV) occ=0.995 0.5270586E+00 ( 14.342eV) occ=1.000 0.5247137E+00 ( 14.278eV) occ=1.000 0.5247090E+00 ( 14.278eV) occ=1.000 0.5247078E+00 ( 14.278eV) occ=1.000 0.5096749E+00 ( 13.869eV) occ=1.000 0.5096703E+00 ( 13.869eV) occ=1.000 0.5096659E+00 ( 13.869eV) occ=1.000 0.5059371E+00 ( 13.767eV) occ=1.000 0.5059267E+00 ( 13.767eV) occ=1.000 0.4961913E+00 ( 13.502eV) occ=1.000 0.4961887E+00 ( 13.502eV) occ=1.000 0.4961854E+00 ( 13.502eV) occ=1.000 0.4147757E+00 ( 11.287eV) occ=1.000 0.4147733E+00 ( 11.287eV) occ=1.000 0.4147727E+00 ( 11.287eV) occ=1.000 0.3972127E+00 ( 10.809eV) occ=1.000 Brillouin zone point: 26 weight= 0.016000 k =< 0.400 0.400 0.200> . =< 0.383 0.383 0.191> orbital energies: 0.6941451E+00 ( 18.889eV) occ=0.000 0.6335484E+00 ( 17.240eV) occ=0.000 0.6335436E+00 ( 17.240eV) occ=0.000 0.5838197E+00 ( 15.887eV) occ=0.001 0.5698482E+00 ( 15.506eV) occ=0.999 0.5686858E+00 ( 15.475eV) occ=1.000 0.5686824E+00 ( 15.475eV) occ=1.000 0.5539925E+00 ( 15.075eV) occ=1.000 0.5237466E+00 ( 14.252eV) occ=1.000 0.5227176E+00 ( 14.224eV) occ=1.000 0.5227147E+00 ( 14.224eV) occ=1.000 0.5142118E+00 ( 13.993eV) occ=1.000 0.5053909E+00 ( 13.752eV) occ=1.000 0.5015762E+00 ( 13.649eV) occ=1.000 0.4966104E+00 ( 13.514eV) occ=1.000 0.4966095E+00 ( 13.514eV) occ=1.000 0.4905377E+00 ( 13.348eV) occ=1.000 0.4828776E+00 ( 13.140eV) occ=1.000 0.4828737E+00 ( 13.140eV) occ=1.000 0.4782191E+00 ( 13.013eV) occ=1.000 0.4365618E+00 ( 11.880eV) occ=1.000 0.4228483E+00 ( 11.506eV) occ=1.000 0.4228483E+00 ( 11.506eV) occ=1.000 0.3830389E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 27 weight= 0.016000 k =< 0.200 0.400 0.200> . =< 0.191 0.383 0.191> orbital energies: 0.7374659E+00 ( 20.068eV) occ=0.000 0.7374519E+00 ( 20.067eV) occ=0.000 0.5940565E+00 ( 16.165eV) occ=0.000 0.5753657E+00 ( 15.657eV) occ=0.812 0.5751331E+00 ( 15.650eV) occ=0.845 0.5751316E+00 ( 15.650eV) occ=0.845 0.5625756E+00 ( 15.309eV) occ=1.000 0.5520210E+00 ( 15.021eV) occ=1.000 0.5379939E+00 ( 14.640eV) occ=1.000 0.5379916E+00 ( 14.640eV) occ=1.000 0.5313708E+00 ( 14.459eV) occ=1.000 0.5181771E+00 ( 14.100eV) occ=1.000 0.5107608E+00 ( 13.899eV) occ=1.000 0.5023035E+00 ( 13.668eV) occ=1.000 0.4945535E+00 ( 13.458eV) occ=1.000 0.4945496E+00 ( 13.457eV) occ=1.000 0.4832340E+00 ( 13.150eV) occ=1.000 0.4671160E+00 ( 12.711eV) occ=1.000 0.4627930E+00 ( 12.593eV) occ=1.000 0.4627911E+00 ( 12.593eV) occ=1.000 0.4479133E+00 ( 12.188eV) occ=1.000 0.4479121E+00 ( 12.188eV) occ=1.000 0.4058285E+00 ( 11.043eV) occ=1.000 0.3449312E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 28 weight= 0.016000 k =< 0.000 0.400 0.200> . =< 0.000 0.383 0.191> orbital energies: 0.8598339E+00 ( 23.397eV) occ=0.000 0.7299721E+00 ( 19.864eV) occ=0.000 0.5887178E+00 ( 16.020eV) occ=0.000 0.5741213E+00 ( 15.623eV) occ=0.938 0.5737254E+00 ( 15.612eV) occ=0.957 0.5644694E+00 ( 15.360eV) occ=1.000 0.5534216E+00 ( 15.059eV) occ=1.000 0.5507088E+00 ( 14.986eV) occ=1.000 0.5491246E+00 ( 14.943eV) occ=1.000 0.5463085E+00 ( 14.866eV) occ=1.000 0.5366382E+00 ( 14.603eV) occ=1.000 0.5276965E+00 ( 14.359eV) occ=1.000 0.5128021E+00 ( 13.954eV) occ=1.000 0.5066468E+00 ( 13.787eV) occ=1.000 0.4946344E+00 ( 13.460eV) occ=1.000 0.4862398E+00 ( 13.231eV) occ=1.000 0.4801380E+00 ( 13.065eV) occ=1.000 0.4651390E+00 ( 12.657eV) occ=1.000 0.4615978E+00 ( 12.561eV) occ=1.000 0.4595961E+00 ( 12.506eV) occ=1.000 0.4509876E+00 ( 12.272eV) occ=1.000 0.4468449E+00 ( 12.159eV) occ=1.000 0.3966659E+00 ( 10.794eV) occ=1.000 0.3297222E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 29 weight= 0.016000 k =< -0.200 0.400 0.200> . =< -0.191 0.383 0.191> orbital energies: 0.7374617E+00 ( 20.068eV) occ=0.000 0.7374547E+00 ( 20.067eV) occ=0.000 0.5940558E+00 ( 16.165eV) occ=0.000 0.5753653E+00 ( 15.657eV) occ=0.812 0.5751334E+00 ( 15.650eV) occ=0.845 0.5751319E+00 ( 15.650eV) occ=0.845 0.5625755E+00 ( 15.309eV) occ=1.000 0.5520197E+00 ( 15.021eV) occ=1.000 0.5379935E+00 ( 14.640eV) occ=1.000 0.5379918E+00 ( 14.640eV) occ=1.000 0.5313709E+00 ( 14.459eV) occ=1.000 0.5181797E+00 ( 14.100eV) occ=1.000 0.5107592E+00 ( 13.899eV) occ=1.000 0.5023031E+00 ( 13.668eV) occ=1.000 0.4945525E+00 ( 13.458eV) occ=1.000 0.4945502E+00 ( 13.458eV) occ=1.000 0.4832345E+00 ( 13.150eV) occ=1.000 0.4671156E+00 ( 12.711eV) occ=1.000 0.4627937E+00 ( 12.593eV) occ=1.000 0.4627912E+00 ( 12.593eV) occ=1.000 0.4479132E+00 ( 12.188eV) occ=1.000 0.4479122E+00 ( 12.188eV) occ=1.000 0.4058270E+00 ( 11.043eV) occ=1.000 0.3449324E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 30 weight= 0.016000 k =< -0.400 0.400 0.200> . =< -0.383 0.383 0.191> orbital energies: 0.6941518E+00 ( 18.889eV) occ=0.000 0.6335444E+00 ( 17.240eV) occ=0.000 0.6335396E+00 ( 17.240eV) occ=0.000 0.5838213E+00 ( 15.887eV) occ=0.001 0.5698479E+00 ( 15.506eV) occ=0.999 0.5686866E+00 ( 15.475eV) occ=1.000 0.5686830E+00 ( 15.475eV) occ=1.000 0.5539912E+00 ( 15.075eV) occ=1.000 0.5237440E+00 ( 14.252eV) occ=1.000 0.5227200E+00 ( 14.224eV) occ=1.000 0.5227172E+00 ( 14.224eV) occ=1.000 0.5142084E+00 ( 13.992eV) occ=1.000 0.5053945E+00 ( 13.753eV) occ=1.000 0.5015780E+00 ( 13.649eV) occ=1.000 0.4966087E+00 ( 13.514eV) occ=1.000 0.4966076E+00 ( 13.513eV) occ=1.000 0.4905380E+00 ( 13.348eV) occ=1.000 0.4828766E+00 ( 13.140eV) occ=1.000 0.4828728E+00 ( 13.140eV) occ=1.000 0.4782208E+00 ( 13.013eV) occ=1.000 0.4365631E+00 ( 11.880eV) occ=1.000 0.4228467E+00 ( 11.506eV) occ=1.000 0.4228464E+00 ( 11.506eV) occ=1.000 0.3830408E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 31 weight= 0.016000 k =< 0.400 0.200 0.200> . =< 0.383 0.191 0.191> orbital energies: 0.7374659E+00 ( 20.068eV) occ=0.000 0.7374510E+00 ( 20.067eV) occ=0.000 0.5940564E+00 ( 16.165eV) occ=0.000 0.5753658E+00 ( 15.657eV) occ=0.812 0.5751348E+00 ( 15.650eV) occ=0.845 0.5751303E+00 ( 15.650eV) occ=0.845 0.5625756E+00 ( 15.309eV) occ=1.000 0.5520203E+00 ( 15.021eV) occ=1.000 0.5379960E+00 ( 14.640eV) occ=1.000 0.5379899E+00 ( 14.640eV) occ=1.000 0.5313704E+00 ( 14.459eV) occ=1.000 0.5181776E+00 ( 14.100eV) occ=1.000 0.5107606E+00 ( 13.899eV) occ=1.000 0.5023040E+00 ( 13.668eV) occ=1.000 0.4945538E+00 ( 13.458eV) occ=1.000 0.4945482E+00 ( 13.457eV) occ=1.000 0.4832345E+00 ( 13.150eV) occ=1.000 0.4671161E+00 ( 12.711eV) occ=1.000 0.4627945E+00 ( 12.593eV) occ=1.000 0.4627905E+00 ( 12.593eV) occ=1.000 0.4479139E+00 ( 12.188eV) occ=1.000 0.4479109E+00 ( 12.188eV) occ=1.000 0.4058285E+00 ( 11.043eV) occ=1.000 0.3449320E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 32 weight= 0.016000 k =< 0.200 0.200 0.200> . =< 0.191 0.191 0.191> orbital energies: 0.6833140E+00 ( 18.594eV) occ=0.000 0.6833116E+00 ( 18.594eV) occ=0.000 0.6832992E+00 ( 18.594eV) occ=0.000 0.5799676E+00 ( 15.782eV) occ=0.042 0.5799654E+00 ( 15.782eV) occ=0.042 0.5799626E+00 ( 15.782eV) occ=0.042 0.5494853E+00 ( 14.952eV) occ=1.000 0.5494832E+00 ( 14.952eV) occ=1.000 0.5494786E+00 ( 14.952eV) occ=1.000 0.5478920E+00 ( 14.909eV) occ=1.000 0.5478877E+00 ( 14.909eV) occ=1.000 0.5166331E+00 ( 14.058eV) occ=1.000 0.5166303E+00 ( 14.058eV) occ=1.000 0.5166245E+00 ( 14.058eV) occ=1.000 0.5132785E+00 ( 13.967eV) occ=1.000 0.5132696E+00 ( 13.967eV) occ=1.000 0.4929258E+00 ( 13.413eV) occ=1.000 0.4519488E+00 ( 12.298eV) occ=1.000 0.4519478E+00 ( 12.298eV) occ=1.000 0.4519471E+00 ( 12.298eV) occ=1.000 0.4310515E+00 ( 11.730eV) occ=1.000 0.4310482E+00 ( 11.730eV) occ=1.000 0.4310470E+00 ( 11.729eV) occ=1.000 0.2934866E+00 ( 7.986eV) occ=1.000 Brillouin zone point: 33 weight= 0.016000 k =< 0.000 0.200 0.200> . =< 0.000 0.191 0.191> orbital energies: 0.7685314E+00 ( 20.913eV) occ=0.000 0.6553338E+00 ( 17.833eV) occ=0.000 0.6553243E+00 ( 17.832eV) occ=0.000 0.5774734E+00 ( 15.714eV) occ=0.344 0.5738777E+00 ( 15.616eV) occ=0.950 0.5738760E+00 ( 15.616eV) occ=0.951 0.5670326E+00 ( 15.430eV) occ=1.000 0.5670312E+00 ( 15.430eV) occ=1.000 0.5611270E+00 ( 15.269eV) occ=1.000 0.5519229E+00 ( 15.019eV) occ=1.000 0.5405742E+00 ( 14.710eV) occ=1.000 0.5290901E+00 ( 14.397eV) occ=1.000 0.5287762E+00 ( 14.389eV) occ=1.000 0.5287695E+00 ( 14.389eV) occ=1.000 0.5133906E+00 ( 13.970eV) occ=1.000 0.5128226E+00 ( 13.955eV) occ=1.000 0.4945460E+00 ( 13.457eV) occ=1.000 0.4470545E+00 ( 12.165eV) occ=1.000 0.4470536E+00 ( 12.165eV) occ=1.000 0.4467057E+00 ( 12.156eV) occ=1.000 0.4311469E+00 ( 11.732eV) occ=1.000 0.4224679E+00 ( 11.496eV) occ=1.000 0.4224653E+00 ( 11.496eV) occ=1.000 0.2745423E+00 ( 7.471eV) occ=1.000 Brillouin zone point: 34 weight= 0.016000 k =< -0.200 0.200 0.200> . =< -0.191 0.191 0.191> orbital energies: 0.6833126E+00 ( 18.594eV) occ=0.000 0.6833094E+00 ( 18.594eV) occ=0.000 0.6833015E+00 ( 18.594eV) occ=0.000 0.5799669E+00 ( 15.782eV) occ=0.042 0.5799653E+00 ( 15.782eV) occ=0.042 0.5799621E+00 ( 15.782eV) occ=0.042 0.5494847E+00 ( 14.952eV) occ=1.000 0.5494828E+00 ( 14.952eV) occ=1.000 0.5494789E+00 ( 14.952eV) occ=1.000 0.5478915E+00 ( 14.909eV) occ=1.000 0.5478873E+00 ( 14.909eV) occ=1.000 0.5166330E+00 ( 14.058eV) occ=1.000 0.5166301E+00 ( 14.058eV) occ=1.000 0.5166244E+00 ( 14.058eV) occ=1.000 0.5132754E+00 ( 13.967eV) occ=1.000 0.5132727E+00 ( 13.967eV) occ=1.000 0.4929265E+00 ( 13.413eV) occ=1.000 0.4519494E+00 ( 12.298eV) occ=1.000 0.4519478E+00 ( 12.298eV) occ=1.000 0.4519471E+00 ( 12.298eV) occ=1.000 0.4310514E+00 ( 11.730eV) occ=1.000 0.4310482E+00 ( 11.730eV) occ=1.000 0.4310474E+00 ( 11.729eV) occ=1.000 0.2934871E+00 ( 7.986eV) occ=1.000 Brillouin zone point: 35 weight= 0.016000 k =< 0.400 -0.200 -0.200> . =< 0.383 -0.191 -0.191> orbital energies: 0.7374601E+00 ( 20.067eV) occ=0.000 0.7374556E+00 ( 20.067eV) occ=0.000 0.5940562E+00 ( 16.165eV) occ=0.000 0.5753655E+00 ( 15.657eV) occ=0.812 0.5751346E+00 ( 15.650eV) occ=0.845 0.5751302E+00 ( 15.650eV) occ=0.845 0.5625754E+00 ( 15.309eV) occ=1.000 0.5520198E+00 ( 15.021eV) occ=1.000 0.5379955E+00 ( 14.640eV) occ=1.000 0.5379899E+00 ( 14.640eV) occ=1.000 0.5313701E+00 ( 14.459eV) occ=1.000 0.5181783E+00 ( 14.100eV) occ=1.000 0.5107603E+00 ( 13.899eV) occ=1.000 0.5023041E+00 ( 13.668eV) occ=1.000 0.4945528E+00 ( 13.458eV) occ=1.000 0.4945486E+00 ( 13.457eV) occ=1.000 0.4832349E+00 ( 13.150eV) occ=1.000 0.4671159E+00 ( 12.711eV) occ=1.000 0.4627950E+00 ( 12.593eV) occ=1.000 0.4627906E+00 ( 12.593eV) occ=1.000 0.4479140E+00 ( 12.188eV) occ=1.000 0.4479112E+00 ( 12.188eV) occ=1.000 0.4058280E+00 ( 11.043eV) occ=1.000 0.3449328E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 36 weight= 0.016000 k =< 0.400 0.000 0.200> . =< 0.383 0.000 0.191> orbital energies: 0.8598320E+00 ( 23.397eV) occ=0.000 0.7299711E+00 ( 19.864eV) occ=0.000 0.5887177E+00 ( 16.020eV) occ=0.000 0.5741213E+00 ( 15.623eV) occ=0.938 0.5737254E+00 ( 15.612eV) occ=0.957 0.5644688E+00 ( 15.360eV) occ=1.000 0.5534218E+00 ( 15.059eV) occ=1.000 0.5507088E+00 ( 14.986eV) occ=1.000 0.5491249E+00 ( 14.943eV) occ=1.000 0.5463076E+00 ( 14.866eV) occ=1.000 0.5366377E+00 ( 14.603eV) occ=1.000 0.5276961E+00 ( 14.359eV) occ=1.000 0.5128028E+00 ( 13.954eV) occ=1.000 0.5066466E+00 ( 13.787eV) occ=1.000 0.4946330E+00 ( 13.460eV) occ=1.000 0.4862389E+00 ( 13.231eV) occ=1.000 0.4801388E+00 ( 13.065eV) occ=1.000 0.4651387E+00 ( 12.657eV) occ=1.000 0.4615983E+00 ( 12.561eV) occ=1.000 0.4595969E+00 ( 12.506eV) occ=1.000 0.4509884E+00 ( 12.272eV) occ=1.000 0.4468453E+00 ( 12.159eV) occ=1.000 0.3966664E+00 ( 10.794eV) occ=1.000 0.3297236E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 37 weight= 0.016000 k =< 0.200 0.000 0.200> . =< 0.191 0.000 0.191> orbital energies: 0.7685285E+00 ( 20.913eV) occ=0.000 0.6553351E+00 ( 17.833eV) occ=0.000 0.6553241E+00 ( 17.832eV) occ=0.000 0.5774737E+00 ( 15.714eV) occ=0.344 0.5738772E+00 ( 15.616eV) occ=0.950 0.5738761E+00 ( 15.616eV) occ=0.951 0.5670322E+00 ( 15.430eV) occ=1.000 0.5670319E+00 ( 15.430eV) occ=1.000 0.5611263E+00 ( 15.269eV) occ=1.000 0.5519219E+00 ( 15.019eV) occ=1.000 0.5405744E+00 ( 14.710eV) occ=1.000 0.5290885E+00 ( 14.397eV) occ=1.000 0.5287754E+00 ( 14.389eV) occ=1.000 0.5287701E+00 ( 14.389eV) occ=1.000 0.5133904E+00 ( 13.970eV) occ=1.000 0.5128222E+00 ( 13.955eV) occ=1.000 0.4945471E+00 ( 13.457eV) occ=1.000 0.4470542E+00 ( 12.165eV) occ=1.000 0.4470540E+00 ( 12.165eV) occ=1.000 0.4467062E+00 ( 12.156eV) occ=1.000 0.4311472E+00 ( 11.732eV) occ=1.000 0.4224678E+00 ( 11.496eV) occ=1.000 0.4224656E+00 ( 11.496eV) occ=1.000 0.2745429E+00 ( 7.471eV) occ=1.000 Brillouin zone point: 38 weight= 0.016000 k =< 0.000 0.000 0.200> . =< 0.000 0.000 0.191> orbital energies: 0.7272789E+00 ( 19.790eV) occ=0.000 0.7272748E+00 ( 19.790eV) occ=0.000 0.6004426E+00 ( 16.339eV) occ=0.000 0.5842159E+00 ( 15.897eV) occ=0.001 0.5842113E+00 ( 15.897eV) occ=0.001 0.5741352E+00 ( 15.623eV) occ=0.937 0.5739673E+00 ( 15.619eV) occ=0.946 0.5739669E+00 ( 15.619eV) occ=0.946 0.5679959E+00 ( 15.456eV) occ=1.000 0.5679888E+00 ( 15.456eV) occ=1.000 0.5510779E+00 ( 14.996eV) occ=1.000 0.5454744E+00 ( 14.843eV) occ=1.000 0.5454735E+00 ( 14.843eV) occ=1.000 0.5417014E+00 ( 14.741eV) occ=1.000 0.5108707E+00 ( 13.902eV) occ=1.000 0.5108674E+00 ( 13.902eV) occ=1.000 0.4978402E+00 ( 13.547eV) occ=1.000 0.4416236E+00 ( 12.017eV) occ=1.000 0.4416235E+00 ( 12.017eV) occ=1.000 0.4410651E+00 ( 12.002eV) occ=1.000 0.4221861E+00 ( 11.488eV) occ=1.000 0.4221828E+00 ( 11.488eV) occ=1.000 0.4112134E+00 ( 11.190eV) occ=1.000 0.2544773E+00 ( 6.925eV) occ=1.000 Brillouin zone point: 39 weight= 0.016000 k =< 0.200 0.000 -0.200> . =< 0.191 0.000 -0.191> orbital energies: 0.7685277E+00 ( 20.913eV) occ=0.000 0.6553363E+00 ( 17.833eV) occ=0.000 0.6553253E+00 ( 17.832eV) occ=0.000 0.5774735E+00 ( 15.714eV) occ=0.344 0.5738771E+00 ( 15.616eV) occ=0.950 0.5738760E+00 ( 15.616eV) occ=0.951 0.5670321E+00 ( 15.430eV) occ=1.000 0.5670318E+00 ( 15.430eV) occ=1.000 0.5611271E+00 ( 15.269eV) occ=1.000 0.5519226E+00 ( 15.019eV) occ=1.000 0.5405749E+00 ( 14.710eV) occ=1.000 0.5290892E+00 ( 14.397eV) occ=1.000 0.5287760E+00 ( 14.389eV) occ=1.000 0.5287707E+00 ( 14.389eV) occ=1.000 0.5133916E+00 ( 13.970eV) occ=1.000 0.5128209E+00 ( 13.955eV) occ=1.000 0.4945463E+00 ( 13.457eV) occ=1.000 0.4470541E+00 ( 12.165eV) occ=1.000 0.4470538E+00 ( 12.165eV) occ=1.000 0.4467057E+00 ( 12.156eV) occ=1.000 0.4311468E+00 ( 11.732eV) occ=1.000 0.4224680E+00 ( 11.496eV) occ=1.000 0.4224658E+00 ( 11.496eV) occ=1.000 0.2745424E+00 ( 7.471eV) occ=1.000 Brillouin zone point: 40 weight= 0.016000 k =< 0.400 0.000 -0.200> . =< 0.383 0.000 -0.191> orbital energies: 0.8598301E+00 ( 23.397eV) occ=0.000 0.7299741E+00 ( 19.864eV) occ=0.000 0.5887183E+00 ( 16.020eV) occ=0.000 0.5741214E+00 ( 15.623eV) occ=0.938 0.5737253E+00 ( 15.612eV) occ=0.957 0.5644692E+00 ( 15.360eV) occ=1.000 0.5534214E+00 ( 15.059eV) occ=1.000 0.5507085E+00 ( 14.986eV) occ=1.000 0.5491244E+00 ( 14.943eV) occ=1.000 0.5463086E+00 ( 14.866eV) occ=1.000 0.5366383E+00 ( 14.603eV) occ=1.000 0.5276968E+00 ( 14.359eV) occ=1.000 0.5128014E+00 ( 13.954eV) occ=1.000 0.5066475E+00 ( 13.787eV) occ=1.000 0.4946336E+00 ( 13.460eV) occ=1.000 0.4862399E+00 ( 13.231eV) occ=1.000 0.4801386E+00 ( 13.065eV) occ=1.000 0.4651383E+00 ( 12.657eV) occ=1.000 0.4615981E+00 ( 12.561eV) occ=1.000 0.4595959E+00 ( 12.506eV) occ=1.000 0.4509878E+00 ( 12.272eV) occ=1.000 0.4468457E+00 ( 12.159eV) occ=1.000 0.3966672E+00 ( 10.794eV) occ=1.000 0.3297227E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 41 weight= 0.016000 k =< 0.400 -0.200 0.200> . =< 0.383 -0.191 0.191> orbital energies: 0.7374610E+00 ( 20.067eV) occ=0.000 0.7374532E+00 ( 20.067eV) occ=0.000 0.5940564E+00 ( 16.165eV) occ=0.000 0.5753653E+00 ( 15.657eV) occ=0.812 0.5751343E+00 ( 15.650eV) occ=0.845 0.5751299E+00 ( 15.650eV) occ=0.846 0.5625749E+00 ( 15.309eV) occ=1.000 0.5520192E+00 ( 15.021eV) occ=1.000 0.5379950E+00 ( 14.640eV) occ=1.000 0.5379896E+00 ( 14.640eV) occ=1.000 0.5313691E+00 ( 14.459eV) occ=1.000 0.5181785E+00 ( 14.100eV) occ=1.000 0.5107607E+00 ( 13.899eV) occ=1.000 0.5023044E+00 ( 13.669eV) occ=1.000 0.4945523E+00 ( 13.458eV) occ=1.000 0.4945477E+00 ( 13.457eV) occ=1.000 0.4832353E+00 ( 13.150eV) occ=1.000 0.4671158E+00 ( 12.711eV) occ=1.000 0.4627951E+00 ( 12.593eV) occ=1.000 0.4627908E+00 ( 12.593eV) occ=1.000 0.4479146E+00 ( 12.188eV) occ=1.000 0.4479118E+00 ( 12.188eV) occ=1.000 0.4058277E+00 ( 11.043eV) occ=1.000 0.3449339E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 42 weight= 0.016000 k =< 0.200 -0.200 0.200> . =< 0.191 -0.191 0.191> orbital energies: 0.6833122E+00 ( 18.594eV) occ=0.000 0.6833094E+00 ( 18.594eV) occ=0.000 0.6833001E+00 ( 18.594eV) occ=0.000 0.5799666E+00 ( 15.782eV) occ=0.042 0.5799647E+00 ( 15.782eV) occ=0.042 0.5799617E+00 ( 15.782eV) occ=0.042 0.5494843E+00 ( 14.952eV) occ=1.000 0.5494826E+00 ( 14.952eV) occ=1.000 0.5494784E+00 ( 14.952eV) occ=1.000 0.5478908E+00 ( 14.909eV) occ=1.000 0.5478865E+00 ( 14.909eV) occ=1.000 0.5166325E+00 ( 14.058eV) occ=1.000 0.5166296E+00 ( 14.058eV) occ=1.000 0.5166239E+00 ( 14.058eV) occ=1.000 0.5132763E+00 ( 13.967eV) occ=1.000 0.5132721E+00 ( 13.967eV) occ=1.000 0.4929275E+00 ( 13.413eV) occ=1.000 0.4519495E+00 ( 12.298eV) occ=1.000 0.4519480E+00 ( 12.298eV) occ=1.000 0.4519474E+00 ( 12.298eV) occ=1.000 0.4310518E+00 ( 11.730eV) occ=1.000 0.4310485E+00 ( 11.730eV) occ=1.000 0.4310477E+00 ( 11.729eV) occ=1.000 0.2934878E+00 ( 7.986eV) occ=1.000 Brillouin zone point: 43 weight= 0.016000 k =< 0.000 0.200 -0.200> . =< 0.000 0.191 -0.191> orbital energies: 0.7685319E+00 ( 20.913eV) occ=0.000 0.6553331E+00 ( 17.833eV) occ=0.000 0.6553236E+00 ( 17.832eV) occ=0.000 0.5774734E+00 ( 15.714eV) occ=0.344 0.5738777E+00 ( 15.616eV) occ=0.950 0.5738761E+00 ( 15.616eV) occ=0.951 0.5670326E+00 ( 15.430eV) occ=1.000 0.5670312E+00 ( 15.430eV) occ=1.000 0.5611267E+00 ( 15.269eV) occ=1.000 0.5519226E+00 ( 15.019eV) occ=1.000 0.5405739E+00 ( 14.710eV) occ=1.000 0.5290898E+00 ( 14.397eV) occ=1.000 0.5287759E+00 ( 14.389eV) occ=1.000 0.5287693E+00 ( 14.389eV) occ=1.000 0.5133899E+00 ( 13.970eV) occ=1.000 0.5128232E+00 ( 13.955eV) occ=1.000 0.4945465E+00 ( 13.457eV) occ=1.000 0.4470546E+00 ( 12.165eV) occ=1.000 0.4470537E+00 ( 12.165eV) occ=1.000 0.4467060E+00 ( 12.156eV) occ=1.000 0.4311471E+00 ( 11.732eV) occ=1.000 0.4224678E+00 ( 11.496eV) occ=1.000 0.4224652E+00 ( 11.496eV) occ=1.000 0.2745426E+00 ( 7.471eV) occ=1.000 Brillouin zone point: 44 weight= 0.016000 k =< 0.200 0.200 -0.200> . =< 0.191 0.191 -0.191> orbital energies: 0.6833148E+00 ( 18.594eV) occ=0.000 0.6833109E+00 ( 18.594eV) occ=0.000 0.6832996E+00 ( 18.594eV) occ=0.000 0.5799676E+00 ( 15.782eV) occ=0.042 0.5799656E+00 ( 15.782eV) occ=0.042 0.5799626E+00 ( 15.782eV) occ=0.042 0.5494855E+00 ( 14.952eV) occ=1.000 0.5494832E+00 ( 14.952eV) occ=1.000 0.5494788E+00 ( 14.952eV) occ=1.000 0.5478923E+00 ( 14.909eV) occ=1.000 0.5478879E+00 ( 14.909eV) occ=1.000 0.5166333E+00 ( 14.058eV) occ=1.000 0.5166306E+00 ( 14.058eV) occ=1.000 0.5166248E+00 ( 14.058eV) occ=1.000 0.5132783E+00 ( 13.967eV) occ=1.000 0.5132696E+00 ( 13.967eV) occ=1.000 0.4929255E+00 ( 13.413eV) occ=1.000 0.4519488E+00 ( 12.298eV) occ=1.000 0.4519479E+00 ( 12.298eV) occ=1.000 0.4519470E+00 ( 12.298eV) occ=1.000 0.4310514E+00 ( 11.730eV) occ=1.000 0.4310481E+00 ( 11.730eV) occ=1.000 0.4310469E+00 ( 11.729eV) occ=1.000 0.2934863E+00 ( 7.986eV) occ=1.000 Brillouin zone point: 45 weight= 0.016000 k =< 0.400 0.200 -0.200> . =< 0.383 0.191 -0.191> orbital energies: 0.7374645E+00 ( 20.068eV) occ=0.000 0.7374530E+00 ( 20.067eV) occ=0.000 0.5940567E+00 ( 16.165eV) occ=0.000 0.5753658E+00 ( 15.657eV) occ=0.812 0.5751346E+00 ( 15.650eV) occ=0.845 0.5751301E+00 ( 15.650eV) occ=0.845 0.5625757E+00 ( 15.309eV) occ=1.000 0.5520210E+00 ( 15.021eV) occ=1.000 0.5379958E+00 ( 14.640eV) occ=1.000 0.5379903E+00 ( 14.640eV) occ=1.000 0.5313704E+00 ( 14.459eV) occ=1.000 0.5181762E+00 ( 14.100eV) occ=1.000 0.5107613E+00 ( 13.899eV) occ=1.000 0.5023043E+00 ( 13.669eV) occ=1.000 0.4945537E+00 ( 13.458eV) occ=1.000 0.4945487E+00 ( 13.457eV) occ=1.000 0.4832343E+00 ( 13.150eV) occ=1.000 0.4671163E+00 ( 12.711eV) occ=1.000 0.4627944E+00 ( 12.593eV) occ=1.000 0.4627903E+00 ( 12.593eV) occ=1.000 0.4479138E+00 ( 12.188eV) occ=1.000 0.4479109E+00 ( 12.188eV) occ=1.000 0.4058293E+00 ( 11.043eV) occ=1.000 0.3449314E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 46 weight= 0.016000 k =< 0.400 -0.400 0.200> . =< 0.383 -0.383 0.191> orbital energies: 0.6941512E+00 ( 18.889eV) occ=0.000 0.6335446E+00 ( 17.240eV) occ=0.000 0.6335399E+00 ( 17.240eV) occ=0.000 0.5838211E+00 ( 15.887eV) occ=0.001 0.5698473E+00 ( 15.506eV) occ=0.999 0.5686864E+00 ( 15.475eV) occ=1.000 0.5686829E+00 ( 15.475eV) occ=1.000 0.5539910E+00 ( 15.075eV) occ=1.000 0.5237436E+00 ( 14.252eV) occ=1.000 0.5227188E+00 ( 14.224eV) occ=1.000 0.5227159E+00 ( 14.224eV) occ=1.000 0.5142094E+00 ( 13.992eV) occ=1.000 0.5053937E+00 ( 13.753eV) occ=1.000 0.5015767E+00 ( 13.649eV) occ=1.000 0.4966092E+00 ( 13.514eV) occ=1.000 0.4966082E+00 ( 13.514eV) occ=1.000 0.4905389E+00 ( 13.348eV) occ=1.000 0.4828767E+00 ( 13.140eV) occ=1.000 0.4828729E+00 ( 13.140eV) occ=1.000 0.4782211E+00 ( 13.013eV) occ=1.000 0.4365634E+00 ( 11.880eV) occ=1.000 0.4228469E+00 ( 11.506eV) occ=1.000 0.4228467E+00 ( 11.506eV) occ=1.000 0.3830417E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 47 weight= 0.016000 k =< -0.200 0.400 -0.200> . =< -0.191 0.383 -0.191> orbital energies: 0.7374618E+00 ( 20.068eV) occ=0.000 0.7374531E+00 ( 20.067eV) occ=0.000 0.5940562E+00 ( 16.165eV) occ=0.000 0.5753651E+00 ( 15.657eV) occ=0.812 0.5751329E+00 ( 15.650eV) occ=0.845 0.5751314E+00 ( 15.650eV) occ=0.845 0.5625750E+00 ( 15.309eV) occ=1.000 0.5520195E+00 ( 15.021eV) occ=1.000 0.5379928E+00 ( 14.640eV) occ=1.000 0.5379914E+00 ( 14.640eV) occ=1.000 0.5313698E+00 ( 14.459eV) occ=1.000 0.5181790E+00 ( 14.100eV) occ=1.000 0.5107602E+00 ( 13.899eV) occ=1.000 0.5023036E+00 ( 13.668eV) occ=1.000 0.4945519E+00 ( 13.458eV) occ=1.000 0.4945492E+00 ( 13.457eV) occ=1.000 0.4832349E+00 ( 13.150eV) occ=1.000 0.4671156E+00 ( 12.711eV) occ=1.000 0.4627938E+00 ( 12.593eV) occ=1.000 0.4627915E+00 ( 12.593eV) occ=1.000 0.4479138E+00 ( 12.188eV) occ=1.000 0.4479129E+00 ( 12.188eV) occ=1.000 0.4058272E+00 ( 11.043eV) occ=1.000 0.3449333E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 48 weight= 0.016000 k =< 0.000 0.400 -0.200> . =< 0.000 0.383 -0.191> orbital energies: 0.8598346E+00 ( 23.397eV) occ=0.000 0.7299705E+00 ( 19.864eV) occ=0.000 0.5887175E+00 ( 16.020eV) occ=0.000 0.5741212E+00 ( 15.623eV) occ=0.938 0.5737255E+00 ( 15.612eV) occ=0.957 0.5644693E+00 ( 15.360eV) occ=1.000 0.5534218E+00 ( 15.059eV) occ=1.000 0.5507090E+00 ( 14.986eV) occ=1.000 0.5491248E+00 ( 14.943eV) occ=1.000 0.5463080E+00 ( 14.866eV) occ=1.000 0.5366379E+00 ( 14.603eV) occ=1.000 0.5276961E+00 ( 14.359eV) occ=1.000 0.5128028E+00 ( 13.954eV) occ=1.000 0.5066464E+00 ( 13.787eV) occ=1.000 0.4946341E+00 ( 13.460eV) occ=1.000 0.4862394E+00 ( 13.231eV) occ=1.000 0.4801381E+00 ( 13.065eV) occ=1.000 0.4651392E+00 ( 12.657eV) occ=1.000 0.4615979E+00 ( 12.561eV) occ=1.000 0.4595966E+00 ( 12.506eV) occ=1.000 0.4509878E+00 ( 12.272eV) occ=1.000 0.4468447E+00 ( 12.159eV) occ=1.000 0.3966655E+00 ( 10.794eV) occ=1.000 0.3297226E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 49 weight= 0.016000 k =< 0.200 0.400 -0.200> . =< 0.191 0.383 -0.191> orbital energies: 0.7374670E+00 ( 20.068eV) occ=0.000 0.7374512E+00 ( 20.067eV) occ=0.000 0.5940560E+00 ( 16.165eV) occ=0.000 0.5753657E+00 ( 15.657eV) occ=0.812 0.5751335E+00 ( 15.650eV) occ=0.845 0.5751320E+00 ( 15.650eV) occ=0.845 0.5625758E+00 ( 15.309eV) occ=1.000 0.5520206E+00 ( 15.021eV) occ=1.000 0.5379944E+00 ( 14.640eV) occ=1.000 0.5379916E+00 ( 14.640eV) occ=1.000 0.5313715E+00 ( 14.459eV) occ=1.000 0.5181786E+00 ( 14.100eV) occ=1.000 0.5107596E+00 ( 13.899eV) occ=1.000 0.5023030E+00 ( 13.668eV) occ=1.000 0.4945541E+00 ( 13.458eV) occ=1.000 0.4945497E+00 ( 13.457eV) occ=1.000 0.4832339E+00 ( 13.150eV) occ=1.000 0.4671158E+00 ( 12.711eV) occ=1.000 0.4627930E+00 ( 12.593eV) occ=1.000 0.4627912E+00 ( 12.593eV) occ=1.000 0.4479130E+00 ( 12.188eV) occ=1.000 0.4479116E+00 ( 12.188eV) occ=1.000 0.4058278E+00 ( 11.043eV) occ=1.000 0.3449311E+00 ( 9.386eV) occ=1.000 Brillouin zone point: 50 weight= 0.016000 k =< 0.400 0.400 -0.200> . =< 0.383 0.383 -0.191> orbital energies: 0.6941453E+00 ( 18.889eV) occ=0.000 0.6335483E+00 ( 17.240eV) occ=0.000 0.6335435E+00 ( 17.240eV) occ=0.000 0.5838197E+00 ( 15.887eV) occ=0.001 0.5698484E+00 ( 15.506eV) occ=0.999 0.5686859E+00 ( 15.475eV) occ=1.000 0.5686824E+00 ( 15.475eV) occ=1.000 0.5539926E+00 ( 15.075eV) occ=1.000 0.5237467E+00 ( 14.252eV) occ=1.000 0.5227180E+00 ( 14.224eV) occ=1.000 0.5227152E+00 ( 14.224eV) occ=1.000 0.5142115E+00 ( 13.993eV) occ=1.000 0.5053911E+00 ( 13.753eV) occ=1.000 0.5015767E+00 ( 13.649eV) occ=1.000 0.4966104E+00 ( 13.514eV) occ=1.000 0.4966092E+00 ( 13.514eV) occ=1.000 0.4905375E+00 ( 13.348eV) occ=1.000 0.4828775E+00 ( 13.140eV) occ=1.000 0.4828737E+00 ( 13.140eV) occ=1.000 0.4782190E+00 ( 13.013eV) occ=1.000 0.4365617E+00 ( 11.880eV) occ=1.000 0.4228485E+00 ( 11.506eV) occ=1.000 0.4228479E+00 ( 11.506eV) occ=1.000 0.3830386E+00 ( 10.423eV) occ=1.000 Brillouin zone point: 51 weight= 0.016000 k =< 0.400 0.400 0.000> . =< 0.383 0.383 0.000> orbital energies: 0.7064268E+00 ( 19.223eV) occ=0.000 0.6366217E+00 ( 17.323eV) occ=0.000 0.6366173E+00 ( 17.323eV) occ=0.000 0.5903281E+00 ( 16.064eV) occ=0.000 0.5589037E+00 ( 15.209eV) occ=1.000 0.5520006E+00 ( 15.021eV) occ=1.000 0.5519946E+00 ( 15.021eV) occ=1.000 0.5390459E+00 ( 14.668eV) occ=1.000 0.5390455E+00 ( 14.668eV) occ=1.000 0.5367460E+00 ( 14.606eV) occ=1.000 0.5343286E+00 ( 14.540eV) occ=1.000 0.5301163E+00 ( 14.425eV) occ=1.000 0.5032857E+00 ( 13.695eV) occ=1.000 0.4860006E+00 ( 13.225eV) occ=1.000 0.4859963E+00 ( 13.225eV) occ=1.000 0.4857750E+00 ( 13.219eV) occ=1.000 0.4789373E+00 ( 13.033eV) occ=1.000 0.4724115E+00 ( 12.855eV) occ=1.000 0.4724073E+00 ( 12.855eV) occ=1.000 0.4702770E+00 ( 12.797eV) occ=1.000 0.4518767E+00 ( 12.296eV) occ=1.000 0.4291669E+00 ( 11.678eV) occ=1.000 0.4291625E+00 ( 11.678eV) occ=1.000 0.3763697E+00 ( 10.242eV) occ=1.000 Brillouin zone point: 52 weight= 0.016000 k =< 0.200 0.400 0.000> . =< 0.191 0.383 0.000> orbital energies: 0.8598093E+00 ( 23.397eV) occ=0.000 0.7299912E+00 ( 19.864eV) occ=0.000 0.5887205E+00 ( 16.020eV) occ=0.000 0.5741224E+00 ( 15.623eV) occ=0.938 0.5737248E+00 ( 15.612eV) occ=0.957 0.5644685E+00 ( 15.360eV) occ=1.000 0.5534223E+00 ( 15.060eV) occ=1.000 0.5507093E+00 ( 14.986eV) occ=1.000 0.5491254E+00 ( 14.943eV) occ=1.000 0.5463099E+00 ( 14.866eV) occ=1.000 0.5366416E+00 ( 14.603eV) occ=1.000 0.5277013E+00 ( 14.360eV) occ=1.000 0.5127966E+00 ( 13.954eV) occ=1.000 0.5066454E+00 ( 13.787eV) occ=1.000 0.4946288E+00 ( 13.460eV) occ=1.000 0.4862441E+00 ( 13.231eV) occ=1.000 0.4801369E+00 ( 13.065eV) occ=1.000 0.4651354E+00 ( 12.657eV) occ=1.000 0.4615966E+00 ( 12.561eV) occ=1.000 0.4595984E+00 ( 12.506eV) occ=1.000 0.4509872E+00 ( 12.272eV) occ=1.000 0.4468469E+00 ( 12.159eV) occ=1.000 0.3966676E+00 ( 10.794eV) occ=1.000 0.3297226E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 53 weight= 0.016000 k =< 0.000 0.400 0.000> . =< 0.000 0.383 0.000> orbital energies: 0.8280079E+00 ( 22.531eV) occ=0.000 0.8279827E+00 ( 22.531eV) occ=0.000 0.5842383E+00 ( 15.898eV) occ=0.001 0.5842359E+00 ( 15.898eV) occ=0.001 0.5668641E+00 ( 15.425eV) occ=1.000 0.5580610E+00 ( 15.186eV) occ=1.000 0.5507356E+00 ( 14.986eV) occ=1.000 0.5507349E+00 ( 14.986eV) occ=1.000 0.5492162E+00 ( 14.945eV) occ=1.000 0.5492154E+00 ( 14.945eV) occ=1.000 0.5294509E+00 ( 14.407eV) occ=1.000 0.5271008E+00 ( 14.343eV) occ=1.000 0.5270964E+00 ( 14.343eV) occ=1.000 0.5269281E+00 ( 14.339eV) occ=1.000 0.4971376E+00 ( 13.528eV) occ=1.000 0.4971320E+00 ( 13.528eV) occ=1.000 0.4793047E+00 ( 13.043eV) occ=1.000 0.4621339E+00 ( 12.575eV) occ=1.000 0.4621304E+00 ( 12.575eV) occ=1.000 0.4576590E+00 ( 12.454eV) occ=1.000 0.4424577E+00 ( 12.040eV) occ=1.000 0.4424554E+00 ( 12.040eV) occ=1.000 0.3826479E+00 ( 10.412eV) occ=1.000 0.3121500E+00 ( 8.494eV) occ=1.000 Brillouin zone point: 54 weight= 0.016000 k =< -0.200 0.400 0.000> . =< -0.191 0.383 0.000> orbital energies: 0.8598119E+00 ( 23.397eV) occ=0.000 0.7299850E+00 ( 19.864eV) occ=0.000 0.5887191E+00 ( 16.020eV) occ=0.000 0.5741221E+00 ( 15.623eV) occ=0.938 0.5737252E+00 ( 15.612eV) occ=0.957 0.5644679E+00 ( 15.360eV) occ=1.000 0.5534230E+00 ( 15.060eV) occ=1.000 0.5507100E+00 ( 14.986eV) occ=1.000 0.5491263E+00 ( 14.943eV) occ=1.000 0.5463080E+00 ( 14.866eV) occ=1.000 0.5366404E+00 ( 14.603eV) occ=1.000 0.5276998E+00 ( 14.360eV) occ=1.000 0.5127992E+00 ( 13.954eV) occ=1.000 0.5066438E+00 ( 13.787eV) occ=1.000 0.4946277E+00 ( 13.460eV) occ=1.000 0.4862424E+00 ( 13.231eV) occ=1.000 0.4801373E+00 ( 13.065eV) occ=1.000 0.4651361E+00 ( 12.657eV) occ=1.000 0.4615969E+00 ( 12.561eV) occ=1.000 0.4596004E+00 ( 12.506eV) occ=1.000 0.4509882E+00 ( 12.272eV) occ=1.000 0.4468461E+00 ( 12.159eV) occ=1.000 0.3966661E+00 ( 10.794eV) occ=1.000 0.3297244E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 55 weight= 0.016000 k =< 0.400 -0.400 0.000> . =< 0.383 -0.383 0.000> orbital energies: 0.7064347E+00 ( 19.223eV) occ=0.000 0.6366173E+00 ( 17.323eV) occ=0.000 0.6366130E+00 ( 17.323eV) occ=0.000 0.5903297E+00 ( 16.064eV) occ=0.000 0.5589031E+00 ( 15.209eV) occ=1.000 0.5520016E+00 ( 15.021eV) occ=1.000 0.5519955E+00 ( 15.021eV) occ=1.000 0.5390480E+00 ( 14.668eV) occ=1.000 0.5390476E+00 ( 14.668eV) occ=1.000 0.5367430E+00 ( 14.606eV) occ=1.000 0.5343270E+00 ( 14.540eV) occ=1.000 0.5301135E+00 ( 14.425eV) occ=1.000 0.5032890E+00 ( 13.695eV) occ=1.000 0.4859986E+00 ( 13.225eV) occ=1.000 0.4859942E+00 ( 13.225eV) occ=1.000 0.4857737E+00 ( 13.219eV) occ=1.000 0.4789372E+00 ( 13.033eV) occ=1.000 0.4724123E+00 ( 12.855eV) occ=1.000 0.4724081E+00 ( 12.855eV) occ=1.000 0.4702789E+00 ( 12.797eV) occ=1.000 0.4518801E+00 ( 12.296eV) occ=1.000 0.4291639E+00 ( 11.678eV) occ=1.000 0.4291595E+00 ( 11.678eV) occ=1.000 0.3763728E+00 ( 10.242eV) occ=1.000 Brillouin zone point: 56 weight= 0.016000 k =< 0.400 0.200 0.000> . =< 0.383 0.191 0.000> orbital energies: 0.8598103E+00 ( 23.397eV) occ=0.000 0.7299898E+00 ( 19.864eV) occ=0.000 0.5887206E+00 ( 16.020eV) occ=0.000 0.5741222E+00 ( 15.623eV) occ=0.938 0.5737248E+00 ( 15.612eV) occ=0.957 0.5644684E+00 ( 15.360eV) occ=1.000 0.5534222E+00 ( 15.060eV) occ=1.000 0.5507088E+00 ( 14.986eV) occ=1.000 0.5491251E+00 ( 14.943eV) occ=1.000 0.5463098E+00 ( 14.866eV) occ=1.000 0.5366413E+00 ( 14.603eV) occ=1.000 0.5277004E+00 ( 14.360eV) occ=1.000 0.5127971E+00 ( 13.954eV) occ=1.000 0.5066461E+00 ( 13.787eV) occ=1.000 0.4946286E+00 ( 13.460eV) occ=1.000 0.4862435E+00 ( 13.231eV) occ=1.000 0.4801377E+00 ( 13.065eV) occ=1.000 0.4651352E+00 ( 12.657eV) occ=1.000 0.4615971E+00 ( 12.561eV) occ=1.000 0.4595981E+00 ( 12.506eV) occ=1.000 0.4509876E+00 ( 12.272eV) occ=1.000 0.4468472E+00 ( 12.159eV) occ=1.000 0.3966685E+00 ( 10.794eV) occ=1.000 0.3297232E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 57 weight= 0.016000 k =< 0.200 0.200 0.000> . =< 0.191 0.191 0.000> orbital energies: 0.7685093E+00 ( 20.912eV) occ=0.000 0.6553412E+00 ( 17.833eV) occ=0.000 0.6553382E+00 ( 17.833eV) occ=0.000 0.5774738E+00 ( 15.714eV) occ=0.344 0.5738751E+00 ( 15.616eV) occ=0.951 0.5738736E+00 ( 15.616eV) occ=0.951 0.5670344E+00 ( 15.430eV) occ=1.000 0.5670297E+00 ( 15.430eV) occ=1.000 0.5611282E+00 ( 15.269eV) occ=1.000 0.5519192E+00 ( 15.019eV) occ=1.000 0.5405795E+00 ( 14.710eV) occ=1.000 0.5290835E+00 ( 14.397eV) occ=1.000 0.5287774E+00 ( 14.389eV) occ=1.000 0.5287750E+00 ( 14.389eV) occ=1.000 0.5133954E+00 ( 13.970eV) occ=1.000 0.5128151E+00 ( 13.955eV) occ=1.000 0.4945471E+00 ( 13.457eV) occ=1.000 0.4470534E+00 ( 12.165eV) occ=1.000 0.4470524E+00 ( 12.165eV) occ=1.000 0.4467071E+00 ( 12.156eV) occ=1.000 0.4311462E+00 ( 11.732eV) occ=1.000 0.4224707E+00 ( 11.496eV) occ=1.000 0.4224662E+00 ( 11.496eV) occ=1.000 0.2745432E+00 ( 7.471eV) occ=1.000 Brillouin zone point: 58 weight= 0.016000 k =< 0.000 0.200 0.000> . =< 0.000 0.191 0.000> orbital energies: 0.7272824E+00 ( 19.791eV) occ=0.000 0.7272577E+00 ( 19.790eV) occ=0.000 0.6004600E+00 ( 16.339eV) occ=0.000 0.5842116E+00 ( 15.897eV) occ=0.001 0.5842087E+00 ( 15.897eV) occ=0.001 0.5741340E+00 ( 15.623eV) occ=0.937 0.5739682E+00 ( 15.619eV) occ=0.946 0.5739650E+00 ( 15.619eV) occ=0.946 0.5679935E+00 ( 15.456eV) occ=1.000 0.5679929E+00 ( 15.456eV) occ=1.000 0.5510730E+00 ( 14.996eV) occ=1.000 0.5454763E+00 ( 14.843eV) occ=1.000 0.5454698E+00 ( 14.843eV) occ=1.000 0.5417068E+00 ( 14.741eV) occ=1.000 0.5108695E+00 ( 13.902eV) occ=1.000 0.5108624E+00 ( 13.901eV) occ=1.000 0.4978457E+00 ( 13.547eV) occ=1.000 0.4416245E+00 ( 12.017eV) occ=1.000 0.4416228E+00 ( 12.017eV) occ=1.000 0.4410647E+00 ( 12.002eV) occ=1.000 0.4221857E+00 ( 11.488eV) occ=1.000 0.4221836E+00 ( 11.488eV) occ=1.000 0.4112158E+00 ( 11.190eV) occ=1.000 0.2544784E+00 ( 6.925eV) occ=1.000 Brillouin zone point: 59 weight= 0.016000 k =< 0.200 -0.200 0.000> . =< 0.191 -0.191 0.000> orbital energies: 0.7685110E+00 ( 20.912eV) occ=0.000 0.6553386E+00 ( 17.833eV) occ=0.000 0.6553356E+00 ( 17.833eV) occ=0.000 0.5774738E+00 ( 15.714eV) occ=0.344 0.5738754E+00 ( 15.616eV) occ=0.951 0.5738738E+00 ( 15.616eV) occ=0.951 0.5670344E+00 ( 15.430eV) occ=1.000 0.5670298E+00 ( 15.430eV) occ=1.000 0.5611268E+00 ( 15.269eV) occ=1.000 0.5519181E+00 ( 15.019eV) occ=1.000 0.5405785E+00 ( 14.710eV) occ=1.000 0.5290824E+00 ( 14.397eV) occ=1.000 0.5287766E+00 ( 14.389eV) occ=1.000 0.5287741E+00 ( 14.389eV) occ=1.000 0.5133927E+00 ( 13.970eV) occ=1.000 0.5128176E+00 ( 13.955eV) occ=1.000 0.4945491E+00 ( 13.457eV) occ=1.000 0.4470537E+00 ( 12.165eV) occ=1.000 0.4470528E+00 ( 12.165eV) occ=1.000 0.4467081E+00 ( 12.156eV) occ=1.000 0.4311470E+00 ( 11.732eV) occ=1.000 0.4224703E+00 ( 11.496eV) occ=1.000 0.4224658E+00 ( 11.496eV) occ=1.000 0.2745442E+00 ( 7.471eV) occ=1.000 Brillouin zone point: 60 weight= 0.016000 k =< 0.400 -0.200 0.000> . =< 0.383 -0.191 0.000> orbital energies: 0.8598128E+00 ( 23.397eV) occ=0.000 0.7299836E+00 ( 19.864eV) occ=0.000 0.5887192E+00 ( 16.020eV) occ=0.000 0.5741220E+00 ( 15.623eV) occ=0.938 0.5737252E+00 ( 15.612eV) occ=0.957 0.5644678E+00 ( 15.360eV) occ=1.000 0.5534229E+00 ( 15.060eV) occ=1.000 0.5507094E+00 ( 14.986eV) occ=1.000 0.5491260E+00 ( 14.943eV) occ=1.000 0.5463079E+00 ( 14.866eV) occ=1.000 0.5366401E+00 ( 14.603eV) occ=1.000 0.5276989E+00 ( 14.360eV) occ=1.000 0.5127997E+00 ( 13.954eV) occ=1.000 0.5066446E+00 ( 13.787eV) occ=1.000 0.4946276E+00 ( 13.460eV) occ=1.000 0.4862417E+00 ( 13.231eV) occ=1.000 0.4801381E+00 ( 13.065eV) occ=1.000 0.4651359E+00 ( 12.657eV) occ=1.000 0.4615974E+00 ( 12.561eV) occ=1.000 0.4596002E+00 ( 12.506eV) occ=1.000 0.4509885E+00 ( 12.272eV) occ=1.000 0.4468464E+00 ( 12.159eV) occ=1.000 0.3966669E+00 ( 10.794eV) occ=1.000 0.3297250E+00 ( 8.972eV) occ=1.000 Brillouin zone point: 61 weight= 0.016000 k =< 0.400 0.000 0.000> . =< 0.383 0.000 0.000> orbital energies: 0.8280054E+00 ( 22.531eV) occ=0.000 0.8279843E+00 ( 22.531eV) occ=0.000 0.5842400E+00 ( 15.898eV) occ=0.001 0.5842335E+00 ( 15.898eV) occ=0.001 0.5668639E+00 ( 15.425eV) occ=1.000 0.5580605E+00 ( 15.186eV) occ=1.000 0.5507348E+00 ( 14.986eV) occ=1.000 0.5507345E+00 ( 14.986eV) occ=1.000 0.5492184E+00 ( 14.945eV) occ=1.000 0.5492131E+00 ( 14.945eV) occ=1.000 0.5294523E+00 ( 14.407eV) occ=1.000 0.5270995E+00 ( 14.343eV) occ=1.000 0.5270962E+00 ( 14.343eV) occ=1.000 0.5269290E+00 ( 14.339eV) occ=1.000 0.4971368E+00 ( 13.528eV) occ=1.000 0.4971319E+00 ( 13.528eV) occ=1.000 0.4793058E+00 ( 13.043eV) occ=1.000 0.4621334E+00 ( 12.575eV) occ=1.000 0.4621302E+00 ( 12.575eV) occ=1.000 0.4576596E+00 ( 12.454eV) occ=1.000 0.4424595E+00 ( 12.040eV) occ=1.000 0.4424547E+00 ( 12.040eV) occ=1.000 0.3826490E+00 ( 10.412eV) occ=1.000 0.3121508E+00 ( 8.494eV) occ=1.000 Brillouin zone point: 62 weight= 0.016000 k =< 0.200 0.000 0.000> . =< 0.191 0.000 0.000> orbital energies: 0.7272790E+00 ( 19.790eV) occ=0.000 0.7272583E+00 ( 19.790eV) occ=0.000 0.6004633E+00 ( 16.340eV) occ=0.000 0.5842131E+00 ( 15.897eV) occ=0.001 0.5842065E+00 ( 15.897eV) occ=0.001 0.5741341E+00 ( 15.623eV) occ=0.937 0.5739678E+00 ( 15.619eV) occ=0.946 0.5739648E+00 ( 15.619eV) occ=0.946 0.5679951E+00 ( 15.456eV) occ=1.000 0.5679913E+00 ( 15.456eV) occ=1.000 0.5510723E+00 ( 14.996eV) occ=1.000 0.5454756E+00 ( 14.843eV) occ=1.000 0.5454699E+00 ( 14.843eV) occ=1.000 0.5417077E+00 ( 14.741eV) occ=1.000 0.5108679E+00 ( 13.902eV) occ=1.000 0.5108623E+00 ( 13.901eV) occ=1.000 0.4978472E+00 ( 13.547eV) occ=1.000 0.4416243E+00 ( 12.017eV) occ=1.000 0.4416227E+00 ( 12.017eV) occ=1.000 0.4410649E+00 ( 12.002eV) occ=1.000 0.4221865E+00 ( 11.488eV) occ=1.000 0.4221831E+00 ( 11.488eV) occ=1.000 0.4112162E+00 ( 11.190eV) occ=1.000 0.2544786E+00 ( 6.925eV) occ=1.000 Brillouin zone point: 63 weight= 0.008000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.6708281E+00 ( 18.254eV) occ=0.000 0.6708233E+00 ( 18.254eV) occ=0.000 0.6707995E+00 ( 18.254eV) occ=0.000 0.5842038E+00 ( 15.897eV) occ=0.001 0.5842010E+00 ( 15.897eV) occ=0.001 0.5841996E+00 ( 15.897eV) occ=0.001 0.5841992E+00 ( 15.897eV) occ=0.001 0.5841964E+00 ( 15.897eV) occ=0.001 0.5841943E+00 ( 15.897eV) occ=0.001 0.5769473E+00 ( 15.700eV) occ=0.471 0.5769445E+00 ( 15.700eV) occ=0.472 0.5769404E+00 ( 15.699eV) occ=0.472 0.5484446E+00 ( 14.924eV) occ=1.000 0.5484368E+00 ( 14.924eV) occ=1.000 0.5052001E+00 ( 13.747eV) occ=1.000 0.5051965E+00 ( 13.747eV) occ=1.000 0.5051910E+00 ( 13.747eV) occ=1.000 0.4349208E+00 ( 11.835eV) occ=1.000 0.4349199E+00 ( 11.835eV) occ=1.000 0.4349198E+00 ( 11.835eV) occ=1.000 0.4121711E+00 ( 11.216eV) occ=1.000 0.4121670E+00 ( 11.216eV) occ=1.000 0.4121663E+00 ( 11.216eV) occ=1.000 0.2335960E+00 ( 6.357eV) occ=1.000 Total BAND energy : -0.1713569204E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00001 -3.28117 -3.28126 ) - fixed 3 Ni ( -3.28114 -0.00002 -3.28124 ) - fixed 4 Ni ( -3.28113 3.28114 0.00001 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: Ni.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2981 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.64591 0.00008 -0.00004 ) ( 0.00008 -15.64582 0.00002 ) ( -0.00004 0.00002 -15.64540 ) =================================================== |S| = 0.27099E+02 pressure = -.156E+02 au = -.460E+04 Mbar = -.460E+06 GPa = -.454E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.20597 0.00003 -0.00002 ) ( 0.00003 -1.20596 0.00001 ) ( -0.00002 0.00001 -1.20592 ) =================================================== |S| = 0.20888E+01 pressure = -.121E+01 au = -.355E+03 Mbar = -.355E+05 GPa = -.350E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.79279 -0.00002 0.00001 ) ( -0.00002 -8.79275 0.00000 ) ( 0.00001 0.00000 -8.79254 ) =================================================== |S| = 0.15229E+02 pressure = -.879E+01 au = -.259E+04 Mbar = -.259E+06 GPa = -.255E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.55710 -0.00009 0.00004 ) ( -0.00009 16.55700 -0.00002 ) ( 0.00004 -0.00002 16.55656 ) =================================================== |S| = 0.28677E+02 pressure = 0.166E+02 au = 0.487E+04 Mbar = 0.487E+06 GPa = 0.481E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.10365 0.00002 -0.00001 ) ( 0.00002 -4.10363 0.00001 ) ( -0.00001 0.00001 -4.10352 ) =================================================== |S| = 0.71076E+01 pressure = -.410E+01 au = -.121E+04 Mbar = -.121E+06 GPa = -.119E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.09331 -0.00004 0.00002 ) ( -0.00004 6.09328 -0.00001 ) ( 0.00002 -0.00001 6.09311 ) =================================================== |S| = 0.10554E+02 pressure = 0.609E+01 au = 0.179E+04 Mbar = 0.179E+06 GPa = 0.177E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.98966 -0.00001 0.00001 ) ( -0.00001 1.98965 0.00000 ) ( 0.00001 0.00000 1.98960 ) =================================================== |S| = 0.34461E+01 pressure = 0.199E+01 au = 0.585E+03 Mbar = 0.585E+05 GPa = 0.578E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 7.09770 0.00001 -0.00001 ) ( 0.00001 7.09766 0.00000 ) ( -0.00001 0.00000 7.09750 ) =================================================== |S| = 0.12293E+02 pressure = 0.710E+01 au = 0.209E+04 Mbar = 0.209E+06 GPa = 0.206E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00020 0.00000 0.00000 ) ( 0.00000 -0.00021 0.00000 ) ( 0.00000 0.00000 -0.00020 ) =================================================== |S| = 0.35448E-03 pressure = -.205E-03 au = -.602E-01 Mbar = -.602E+01 GPa = -.594E+05 atm dE/da = -0.00020 dE/db = -0.00021 dE/dc = -0.00020 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00003 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) ( 0.00000 0.00000 0.00000 ) =================================================== |S| = 0.82314E-05 pressure = 0.475E-05 au = 0.140E-02 Mbar = 0.140E+00 GPa = 0.138E+04 atm Writing Crystallographic Information File:./perm/nickel555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.264261E+02 main loop : 0.167188E+03 epilogue : 0.998056E+01 total : 0.203594E+03 cputime/step: 0.983457E+01 ( 17 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.596278E+02 0.350752E+01 dot products : 0.196812E+02 0.115772E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.697089E+00 0.410052E-01 local pseudopotentials : 0.789714E-02 0.464538E-03 non-local pseudopotentials : 0.377203E+02 0.221884E+01 hartree potentials : 0.766206E-02 0.450709E-03 ion-ion interaction : 0.380411E-01 0.223771E-02 structure factors : 0.227455E+01 0.133797E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.105080E+02 0.618120E+00 queue fft : 0.182387E+02 0.107287E+01 queue fft (serial) : 0.760521E+01 0.447365E+00 queue fft (message passing): 0.960399E+01 0.564941E+00 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 Sun Sep 12 19:23:35 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -171.35692036 -5.8D-07 0.00021 0.00008 0.00022 0.00058 1955.9 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -171.35692036 -5.8D-07 0.00021 0.00008 0.00022 0.00058 1955.9 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000512 1.73632024 1.73636693 3 Ni 28.0000 1.73630284 0.00001299 1.73635906 4 Ni 28.0000 1.73631845 1.73632798 -0.00000262 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.473 0.000 0.000 > a2=< 0.000 3.473 0.000 > a3=< 0.000 0.000 3.473 > a= 3.473 b= 3.473 c= 3.473 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.9 reciprocal lattice vectors in a.u. b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > Atomic Mass ----------- Ni 57.935300 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Ni | 1 Ni | 4.64034 | 2.45556 3 Ni | 1 Ni | 4.64030 | 2.45554 3 Ni | 2 Ni | 4.64023 | 2.45550 4 Ni | 1 Ni | 4.64028 | 2.45553 4 Ni | 2 Ni | 4.64033 | 2.45556 4 Ni | 3 Ni | 4.64032 | 2.45555 ------------------------------------------------------------------------------ number of included internuclear distances: 6 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 Ni | 3 Ni | 2 Ni | 60.00 1 Ni | 4 Ni | 2 Ni | 60.00 3 Ni | 1 Ni | 4 Ni | 60.00 2 Ni | 3 Ni | 1 Ni | 60.00 2 Ni | 4 Ni | 1 Ni | 60.00 2 Ni | 3 Ni | 4 Ni | 60.00 1 Ni | 3 Ni | 2 Ni | 60.00 3 Ni | 1 Ni | 4 Ni | 60.00 2 Ni | 3 Ni | 4 Ni | 60.00 1 Ni | 4 Ni | 2 Ni | 60.00 4 Ni | 1 Ni | 3 Ni | 60.00 4 Ni | 3 Ni | 2 Ni | 60.00 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== Task times cpu: 1264.4s wall: 1383.3s NWChem Input Module ------------------- Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Ni FCC metal, monkhorst-pack=3x3x3, 5x5x5, and 7x7x7, fermi smearing, xc=pbe96 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 21.5318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 21.5321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 21.5332 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 21.5318 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 21.5321 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 21.5332 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21.5318 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21.5321 9 10 11 12 13 14 15 16 9 21.5332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 21.5318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 21.5321 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 21.5332 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 17 18 19 20 21 17 0.5000 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.5000 0.0000 0.0000 0.0000 19 0.0000 0.0000 0.5000 0.0000 0.0000 20 0.0000 0.0000 0.0000 0.5000 0.0000 21 0.0000 0.0000 0.0000 0.0000 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000512 1.73632024 1.73636693 3 Ni 28.0000 1.73630284 0.00001299 1.73635906 4 Ni 28.0000 1.73631845 1.73632798 -0.00000262 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.473 0.000 0.000 > a2=< 0.000 3.473 0.000 > a3=< 0.000 0.000 3.473 > a= 3.473 b= 3.473 c= 3.473 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.9 reciprocal lattice vectors in a.u. b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 19:23:37 2010 <<< ================ input data ======================== Brillioun Zone Points do not match! NB = 63 not equal 172 pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - input psi filename:./perm/Ni-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.552767E-06 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.992480E-06 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.202958E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.205800E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.354151E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.104768E-04 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.100291E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.570344E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.639030E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.675448E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.622683E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.593400E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.499003E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.500498E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 15 - error(before)= 0.128752E-04 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 16 - error(before)= 0.405481E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 17 - error(before)= 0.432891E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 18 - error(before)= 0.397669E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 19 - error(before)= 0.134510E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 20 - error(before)= 0.163423E-04 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 21 - error(before)= 0.158878E-04 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 22 - error(before)= 0.552051E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 23 - error(before)= 0.148205E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 24 - error(before)= 0.130487E-04 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 25 - error(before)= 0.152371E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 26 - error(before)= 0.925144E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 27 - error(before)= 0.948842E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 28 - error(before)= 0.132687E-04 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 29 - error(before)= 0.137052E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 30 - error(before)= 0.132790E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 31 - error(before)= 0.623267E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 32 - error(before)= 0.571210E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 33 - error(before)= 0.548926E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 34 - error(before)= 0.117121E-04 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 35 - error(before)= 0.599016E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 36 - error(before)= 0.500382E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 37 - error(before)= 0.453997E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 38 - error(before)= 0.523705E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 39 - error(before)= 0.102545E-04 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 40 - error(before)= 0.561070E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 41 - error(before)= 0.120351E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 42 - error(before)= 0.131973E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 43 - error(before)= 0.159525E-04 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 44 - error(before)= 0.141507E-04 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 45 - error(before)= 0.151727E-04 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 46 - error(before)= 0.176666E-04 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 47 - error(before)= 0.599024E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 48 - error(before)= 0.500522E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 49 - error(before)= 0.433682E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 50 - error(before)= 0.650832E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 51 - error(before)= 0.319473E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 52 - error(before)= 0.348093E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 53 - error(before)= 0.339798E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 54 - error(before)= 0.348090E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 55 - error(before)= 0.173183E-04 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 56 - error(before)= 0.142224E-04 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 57 - error(before)= 0.454060E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 58 - error(before)= 0.557801E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 59 - error(before)= 0.740867E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 60 - error(before)= 0.957693E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 61 - error(before)= 0.921743E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 62 - error(before)= 0.906339E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 63 - error(before)= 0.825013E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 64 - error(before)= 0.739713E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 65 - error(before)= 0.574470E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 66 - error(before)= 0.481118E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 67 - error(before)= 0.453201E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 68 - error(before)= 0.481117E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 69 - error(before)= 0.574469E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 70 - error(before)= 0.739712E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 71 - error(before)= 0.725083E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 72 - error(before)= 0.540921E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 73 - error(before)= 0.453198E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 74 - error(before)= 0.359418E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 75 - error(before)= 0.453203E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 76 - error(before)= 0.540928E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 77 - error(before)= 0.725094E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 78 - error(before)= 0.739700E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 79 - error(before)= 0.574458E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 80 - error(before)= 0.481110E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 81 - error(before)= 0.453198E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 82 - error(before)= 0.481120E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 83 - error(before)= 0.574475E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 84 - error(before)= 0.739723E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 85 - error(before)= 0.825002E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 86 - error(before)= 0.694471E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 87 - error(before)= 0.574461E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 88 - error(before)= 0.540917E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 89 - error(before)= 0.574473E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 90 - error(before)= 0.694491E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 91 - error(before)= 0.825027E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 92 - error(before)= 0.104906E-04 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 93 - error(before)= 0.825006E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 94 - error(before)= 0.739709E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 95 - error(before)= 0.725091E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 96 - error(before)= 0.739723E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 97 - error(before)= 0.825029E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 98 - error(before)= 0.104909E-04 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 99 - error(before)= 0.956993E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 100 - error(before)= 0.739699E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 101 - error(before)= 0.640723E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 102 - error(before)= 0.580337E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 103 - error(before)= 0.640714E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 104 - error(before)= 0.739682E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 105 - error(before)= 0.956978E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 106 - error(before)= 0.739695E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 107 - error(before)= 0.574460E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 108 - error(before)= 0.481099E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 109 - error(before)= 0.453183E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 110 - error(before)= 0.481091E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 111 - error(before)= 0.574449E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 112 - error(before)= 0.739682E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 113 - error(before)= 0.640717E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 114 - error(before)= 0.481094E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 115 - error(before)= 0.285082E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 116 - error(before)= 0.242296E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 117 - error(before)= 0.285077E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 118 - error(before)= 0.481088E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 119 - error(before)= 0.640711E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 120 - error(before)= 0.580327E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 121 - error(before)= 0.453168E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 122 - error(before)= 0.242291E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 123 - error(before)= 0.143539E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 124 - error(before)= 0.242296E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 125 - error(before)= 0.453173E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 126 - error(before)= 0.580333E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 127 - error(before)= 0.640704E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 128 - error(before)= 0.481082E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 129 - error(before)= 0.285072E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 130 - error(before)= 0.242294E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 131 - error(before)= 0.285084E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 132 - error(before)= 0.481097E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 133 - error(before)= 0.640722E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 134 - error(before)= 0.739675E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 135 - error(before)= 0.574442E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 136 - error(before)= 0.481086E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 137 - error(before)= 0.453180E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 138 - error(before)= 0.481099E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 139 - error(before)= 0.574462E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 140 - error(before)= 0.739700E-05 ( 0.240000E+02) - error(after)= 0.213163E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 141 - error(before)= 0.956971E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 142 - error(before)= 0.739677E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 143 - error(before)= 0.640709E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 144 - error(before)= 0.580334E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 145 - error(before)= 0.640722E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 146 - error(before)= 0.739699E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 147 - error(before)= 0.956996E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 148 - error(before)= 0.914487E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 149 - error(before)= 0.725080E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 150 - error(before)= 0.580364E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 151 - error(before)= 0.570988E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 152 - error(before)= 0.580353E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 153 - error(before)= 0.725061E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 154 - error(before)= 0.909391E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 155 - error(before)= 0.725078E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 156 - error(before)= 0.540930E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 157 - error(before)= 0.453183E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 158 - error(before)= 0.352947E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 159 - error(before)= 0.453172E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 160 - error(before)= 0.540914E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 161 - error(before)= 0.725059E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 162 - error(before)= 0.580352E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 163 - error(before)= 0.453171E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 164 - error(before)= 0.242289E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 165 - error(before)= 0.143535E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 166 - error(before)= 0.242279E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 167 - error(before)= 0.453160E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 168 - error(before)= 0.580340E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 169 - error(before)= 0.570973E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 170 - error(before)= 0.352946E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 171 - error(before)= 0.143543E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.562 0.000 0.000 > a2=< 0.000 6.562 0.000 > a3=< 0.000 0.000 6.563 > reciprocal: b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > lattice: a= 6.562 b= 6.562 c= 6.563 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 282.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 172 number of k-points is very large computational grids: density cutoff=100.000 fft= 32x 32x 32( 13517 waves 13517 per task) wavefnc cutoff= 50.000 wavefunction grids not printed - number of k-points is very large 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 ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 19:24:24 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1666940523E+03 -0.10728E+02 0.32505E-01 0.46284E+00 2 -0.1683707661E+03 -0.16767E+01 0.18022E-01 0.29023E+00 3 -0.1701317986E+03 -0.17610E+01 0.13385E-01 0.11902E+00 4 -0.1711913220E+03 -0.10595E+01 0.17372E-02 0.34975E-01 5 -0.1712459608E+03 -0.54639E-01 0.25305E-02 0.22569E-01 6 -0.1712910448E+03 -0.45084E-01 0.37363E-02 0.14361E-01 7 -0.1713013015E+03 -0.10257E-01 0.97637E-03 0.62831E-02 8 -0.1713391328E+03 -0.37831E-01 0.11112E-03 0.26813E-02 9 -0.1713433804E+03 -0.42476E-02 0.12630E-03 0.17313E-02 10 -0.1713471417E+03 -0.37613E-02 0.85733E-04 0.12684E-02 11 -0.1713486950E+03 -0.15532E-02 0.53738E-04 0.98384E-03 12 -0.1713507308E+03 -0.20358E-02 0.46744E-04 0.69643E-03 13 -0.1713514121E+03 -0.68127E-03 0.30691E-04 0.54879E-03 14 -0.1713526816E+03 -0.12696E-02 0.25464E-04 0.38556E-03 15 -0.1713530713E+03 -0.38969E-03 0.17097E-04 0.30975E-03 16 -0.1713535605E+03 -0.48914E-03 0.15071E-04 0.23213E-03 17 -0.1713537969E+03 -0.23642E-03 0.96735E-05 0.18826E-03 18 -0.1713540941E+03 -0.29720E-03 0.91276E-05 0.14082E-03 19 -0.1713542401E+03 -0.14605E-03 0.53950E-05 0.11509E-03 20 -0.1713544620E+03 -0.22185E-03 0.54741E-05 0.83974E-04 21 -0.1713545531E+03 -0.91083E-04 0.28643E-05 0.69206E-04 22 -0.1713546903E+03 -0.13718E-03 0.32275E-05 0.51147E-04 23 -0.1713547455E+03 -0.55207E-04 0.17389E-05 0.42337E-04 24 -0.1713548273E+03 -0.81822E-04 0.19989E-05 0.31703E-04 25 -0.1713548602E+03 -0.32891E-04 0.11019E-05 0.26134E-04 26 -0.1713549146E+03 -0.54449E-04 0.12338E-05 0.19134E-04 27 -0.1713549364E+03 -0.21759E-04 0.55290E-06 0.15792E-04 28 -0.1713549669E+03 -0.30513E-04 0.72852E-06 0.11926E-04 29 -0.1713549798E+03 -0.12923E-04 0.38436E-06 0.98648E-05 30 -0.1713550010E+03 -0.21155E-04 0.47280E-06 0.72677E-05 31 -0.1713550094E+03 -0.84608E-05 0.20240E-06 0.59805E-05 32 -0.1713550203E+03 -0.10849E-04 0.28741E-06 0.45482E-05 33 -0.1713550258E+03 -0.55271E-05 0.15372E-06 0.37002E-05 34 -0.1713550297E+03 -0.38528E-05 0.15743E-06 0.29727E-05 35 -0.1713550340E+03 -0.42894E-05 0.11785E-06 0.23656E-05 36 -0.1713550366E+03 -0.26880E-05 0.10082E-06 0.18793E-05 37 -0.1713550396E+03 -0.29213E-05 0.74689E-07 0.14708E-05 38 -0.1713550418E+03 -0.21989E-05 0.59205E-07 0.11532E-05 39 -0.1713550436E+03 -0.18700E-05 0.44404E-07 0.90338E-06 40 -0.1713550451E+03 -0.14562E-05 0.39795E-07 0.70325E-06 41 -0.1713550463E+03 -0.12352E-05 0.27405E-07 0.54683E-06 42 -0.1713550472E+03 -0.88868E-06 0.24754E-07 0.42836E-06 43 -0.1713550480E+03 -0.80174E-06 0.20041E-07 0.33308E-06 44 -0.1713550486E+03 -0.61914E-06 0.20405E-07 0.25509E-06 45 -0.1713550492E+03 -0.60798E-06 0.16398E-07 0.18985E-06 46 -0.1713550497E+03 -0.45196E-06 0.13268E-07 0.13681E-06 47 -0.1713550501E+03 -0.39927E-06 0.68166E-08 0.98417E-07 48 -0.1713550504E+03 -0.30548E-06 0.89309E-08 0.72075E-07 49 -0.1713550507E+03 -0.33640E-06 0.22214E-08 0.51694E-07 50 -0.1713550509E+03 -0.15358E-06 0.27089E-08 0.36858E-07 51 -0.1713550512E+03 -0.29800E-06 0.11342E-08 0.31394E-07 52 -0.1713550513E+03 -0.14716E-06 0.83715E-10 0.32005E-07 53 -0.1713550515E+03 -0.13162E-06 0.85839E-09 0.27748E-07 54 -0.1713550516E+03 -0.16312E-06 0.66278E-09 0.22113E-07 55 -0.1713550518E+03 -0.15175E-06 0.51378E-09 0.17531E-07 56 -0.1713550519E+03 -0.13607E-06 0.37488E-09 0.13827E-07 57 -0.1713550520E+03 -0.13082E-06 0.28356E-09 0.10940E-07 58 -0.1713550522E+03 -0.12025E-06 0.21539E-09 0.87347E-08 59 -0.1713550523E+03 -0.11343E-06 0.16274E-09 0.69784E-08 60 -0.1713550524E+03 -0.10445E-06 0.12319E-09 0.56623E-08 61 -0.1713550525E+03 -0.98076E-07 0.92691E-10 0.46349E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 19:51:43 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713558764E+03 ( -0.42839E+02/ion) total orbital energy: 0.1981285232E+02 ( 0.82554E+00/electron) hartree energy : 0.2369986988E+02 ( 0.98749E+00/electron) exc-corr energy : -0.6522362708E+02 ( -0.27177E+01/electron) ion-ion energy : -0.1397317732E+03 ( -0.34933E+02/ion) smearing energy : -0.8239316218E-03 ( -0.34330E-04/electron) K.S. kinetic energy : 0.1538938383E+03 ( 0.64122E+01/electron) K.S. V_l energy : 0.2396321961E+03 ( 0.99847E+01/electron) K.S. V_nl energy : -0.1594897255E+03 ( -0.66454E+01/electron) K.S. V_Hart energy : 0.4739973975E+02 ( 0.19750E+01/electron) K.S. V_xc energy : -0.3748742233E+02 ( -0.15620E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : 0.5851747479E+00 Fermi energy = 0.5756941E+00 ( 15.666eV) orbital energies not printed - number of k-points is very large Total BAND energy : -0.1713558764E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00001 -3.28117 -3.28126 ) - fixed 3 Ni ( -3.28114 -0.00002 -3.28124 ) - fixed 4 Ni ( -3.28113 3.28114 0.00001 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2981 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.63413 0.00008 -0.00004 ) ( 0.00008 -15.63405 0.00002 ) ( -0.00004 0.00002 -15.63364 ) =================================================== |S| = 0.27079E+02 pressure = -.156E+02 au = -.460E+04 Mbar = -.460E+06 GPa = -.454E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.20384 0.00003 -0.00001 ) ( 0.00003 -1.20384 0.00001 ) ( -0.00001 0.00001 -1.20380 ) =================================================== |S| = 0.20851E+01 pressure = -.120E+01 au = -.354E+03 Mbar = -.354E+05 GPa = -.350E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.78909 -0.00002 0.00001 ) ( -0.00002 -8.78904 -0.00001 ) ( 0.00001 -0.00001 -8.78883 ) =================================================== |S| = 0.15223E+02 pressure = -.879E+01 au = -.259E+04 Mbar = -.259E+06 GPa = -.255E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.53983 -0.00009 0.00005 ) ( -0.00009 16.53975 -0.00002 ) ( 0.00005 -0.00002 16.53931 ) =================================================== |S| = 0.28647E+02 pressure = 0.165E+02 au = 0.487E+04 Mbar = 0.487E+06 GPa = 0.480E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.10379 0.00002 -0.00001 ) ( 0.00002 -4.10377 0.00001 ) ( -0.00001 0.00001 -4.10366 ) =================================================== |S| = 0.71079E+01 pressure = -.410E+01 au = -.121E+04 Mbar = -.121E+06 GPa = -.119E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.09267 -0.00004 0.00002 ) ( -0.00004 6.09264 -0.00001 ) ( 0.00002 -0.00001 6.09248 ) =================================================== |S| = 0.10553E+02 pressure = 0.609E+01 au = 0.179E+04 Mbar = 0.179E+06 GPa = 0.177E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.98888 -0.00001 0.00001 ) ( -0.00001 1.98887 0.00000 ) ( 0.00001 0.00000 1.98882 ) =================================================== |S| = 0.34448E+01 pressure = 0.199E+01 au = 0.585E+03 Mbar = 0.585E+05 GPa = 0.577E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 7.09770 0.00001 -0.00001 ) ( 0.00001 7.09766 0.00000 ) ( -0.00001 0.00000 7.09750 ) =================================================== |S| = 0.12293E+02 pressure = 0.710E+01 au = 0.209E+04 Mbar = 0.209E+06 GPa = 0.206E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00065 0.00000 0.00000 ) ( 0.00000 -0.00065 0.00000 ) ( 0.00000 0.00000 -0.00065 ) =================================================== |S| = 0.11269E-02 pressure = -.651E-03 au = -.191E+00 Mbar = -.191E+02 GPa = -.189E+06 atm dE/da = -0.00065 dE/db = -0.00065 dE/dc = -0.00065 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00001 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00002 0.00000 0.00000 ) ( 0.00000 0.00002 0.00000 ) ( 0.00000 0.00000 0.00002 ) =================================================== |S| = 0.26168E-04 pressure = 0.151E-04 au = 0.444E-02 Mbar = 0.444E+00 GPa = 0.439E+04 atm Writing Crystallographic Information File:./perm/nickel777.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.470662E+02 main loop : 0.169793E+04 epilogue : 0.319535E+02 total : 0.177695E+04 cputime/step: 0.273859E+02 ( 62 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.666452E+03 0.107492E+02 dot products : 0.179910E+03 0.290177E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.254951E+01 0.411212E-01 local pseudopotentials : 0.816274E-02 0.131657E-03 non-local pseudopotentials : 0.391978E+03 0.632222E+01 hartree potentials : 0.262613E-01 0.423570E-03 ion-ion interaction : 0.415401E-01 0.670002E-03 structure factors : 0.240692E+02 0.388212E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.115831E+03 0.186824E+01 queue fft : 0.173572E+03 0.279955E+01 queue fft (serial) : 0.717122E+02 0.115665E+01 queue fft (message passing): 0.921213E+02 0.148583E+01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Sun Sep 12 19:53:14 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -171.35587641 0.0D+00 0.00065 0.00025 0.00000 0.00000 3735.4 ok ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 19:53:14 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.564 0.000 0.000 > a2=< 0.000 6.564 0.000 > a3=< 0.000 0.000 6.564 > reciprocal: b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > lattice: a= 6.564 b= 6.564 c= 6.564 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 282.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 172 number of k-points is very large computational grids: density cutoff=100.000 fft= 32x 32x 32( 13517 waves 13517 per task) wavefnc cutoff= 50.000 wavefunction grids not printed - number of k-points is very large 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 ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 19:54:19 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713549735E+03 0.58983E-04 0.89844E-06 0.11135E-04 2 -0.1713550611E+03 -0.87635E-04 0.19354E-06 0.17256E-05 3 -0.1713550608E+03 0.33325E-06 0.10752E-06 0.10893E-05 4 -0.1713550619E+03 -0.11463E-05 0.36513E-07 0.81871E-06 5 -0.1713550634E+03 -0.14822E-05 0.84585E-07 0.44929E-06 6 -0.1713550639E+03 -0.45172E-06 0.12588E-06 0.26074E-06 7 -0.1713550640E+03 -0.14791E-06 0.54969E-08 0.12179E-06 8 -0.1713550649E+03 -0.82754E-06 0.49553E-08 0.70780E-07 9 -0.1713550652E+03 -0.35778E-06 0.12102E-07 0.34022E-07 10 -0.1713550655E+03 -0.26739E-06 0.14167E-07 0.12052E-07 11 -0.1713550657E+03 -0.25204E-06 0.17008E-09 0.13672E-08 12 -0.1713550659E+03 -0.18022E-06 0.61044E-09 0.10695E-08 13 -0.1713550661E+03 -0.13999E-06 0.68816E-10 0.56143E-09 14 -0.1713550662E+03 -0.11313E-06 0.23694E-09 0.51566E-09 15 -0.1713550663E+03 -0.91124E-07 0.29396E-10 0.32776E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 19:59:23 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713558909E+03 ( -0.42839E+02/ion) total orbital energy: 0.1979761557E+02 ( 0.82490E+00/electron) hartree energy : 0.2371203835E+02 ( 0.98800E+00/electron) exc-corr energy : -0.6522292532E+02 ( -0.27176E+01/electron) ion-ion energy : -0.1397040719E+03 ( -0.34926E+02/ion) smearing energy : -0.8246812368E-03 ( -0.34362E-04/electron) K.S. kinetic energy : 0.1538946534E+03 ( 0.64123E+01/electron) K.S. V_l energy : 0.2390023699E+03 ( 0.99584E+01/electron) K.S. V_nl energy : -0.1594914882E+03 ( -0.66455E+01/electron) K.S. V_Hart energy : 0.4742407670E+02 ( 0.19760E+01/electron) K.S. V_xc energy : -0.3748640006E+02 ( -0.15619E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : 0.5812323973E+00 Fermi energy = 0.5752499E+00 ( 15.653eV) orbital energies not printed - number of k-points is very large Total BAND energy : -0.1713558909E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/nickel777.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.648087E+02 main loop : 0.304249E+03 epilogue : 0.324016E+02 total : 0.401460E+03 cputime/step: 0.190156E+02 ( 16 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.117191E+03 0.732444E+01 dot products : 0.348409E+02 0.217756E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.676886E+00 0.423054E-01 local pseudopotentials : 0.761032E-03 0.475645E-04 non-local pseudopotentials : 0.721613E+02 0.451008E+01 hartree potentials : 0.742149E-02 0.463843E-03 ion-ion interaction : 0.157690E-02 0.985563E-04 structure factors : 0.426913E+01 0.266820E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.223255E+02 0.139534E+01 queue fft : 0.465407E+02 0.290879E+01 queue fft (serial) : 0.192620E+02 0.120388E+01 queue fft (message passing): 0.246893E+02 0.154308E+01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Sun Sep 12 19:59:56 2010 <<< Line search: step= 1.00 grad=-2.5D-06 hess=-1.2D-05 energy= -171.355891 mode=negative new step= 2.00 predicted energy= -171.355929 -------- 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000570 1.73700886 1.73705412 3 Ni 28.0000 1.73699078 0.00001143 1.73704838 4 Ni 28.0000 1.73700545 1.73701779 -0.00000323 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.474 0.000 0.000 > a2=< 0.000 3.474 0.000 > a3=< 0.000 0.000 3.474 > a= 3.474 b= 3.474 c= 3.474 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.9 reciprocal lattice vectors in a.u. b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 19:59:56 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.565 0.000 0.000 > a2=< 0.000 6.565 0.000 > a3=< 0.000 0.000 6.565 > reciprocal: b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > lattice: a= 6.565 b= 6.565 c= 6.565 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 282.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 172 number of k-points is very large computational grids: density cutoff=100.000 fft= 32x 32x 32( 13517 waves 13517 per task) wavefnc cutoff= 50.000 wavefunction grids not printed - number of k-points is very large 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 ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 20:00:56 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713550618E+03 -0.15528E-04 0.30982E-06 0.29446E-05 2 -0.1713550655E+03 -0.37209E-05 0.24402E-06 0.25093E-05 3 -0.1713550676E+03 -0.20314E-05 0.13272E-06 0.14426E-05 4 -0.1713550688E+03 -0.12371E-05 0.77214E-07 0.86675E-06 5 -0.1713550697E+03 -0.93077E-06 0.43534E-07 0.50874E-06 6 -0.1713550705E+03 -0.74521E-06 0.24785E-07 0.29806E-06 7 -0.1713550711E+03 -0.59253E-06 0.13700E-07 0.17032E-06 8 -0.1713550715E+03 -0.48605E-06 0.77353E-08 0.97349E-07 9 -0.1713550719E+03 -0.39443E-06 0.42652E-08 0.54093E-07 10 -0.1713550723E+03 -0.32524E-06 0.24536E-08 0.30281E-07 11 -0.1713550725E+03 -0.26684E-06 0.14203E-08 0.16599E-07 12 -0.1713550728E+03 -0.21782E-06 0.88010E-09 0.93707E-08 13 -0.1713550729E+03 -0.18013E-06 0.58067E-09 0.54463E-08 14 -0.1713550731E+03 -0.14584E-06 0.41234E-09 0.34603E-08 15 -0.1713550732E+03 -0.11865E-06 0.31970E-09 0.24863E-08 16 -0.1713550733E+03 -0.95647E-07 0.25542E-09 0.19936E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 20:06:47 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713558984E+03 ( -0.42839E+02/ion) total orbital energy: 0.1978433615E+02 ( 0.82435E+00/electron) hartree energy : 0.2372629994E+02 ( 0.98860E+00/electron) exc-corr energy : -0.6522291953E+02 ( -0.27176E+01/electron) ion-ion energy : -0.1396763815E+03 ( -0.34919E+02/ion) smearing energy : -0.8251061380E-03 ( -0.34379E-04/electron) K.S. kinetic energy : 0.1539000266E+03 ( 0.64125E+01/electron) K.S. V_l energy : 0.2383624874E+03 ( 0.99318E+01/electron) K.S. V_nl energy : -0.1594984277E+03 ( -0.66458E+01/electron) K.S. V_Hart energy : 0.4745259988E+02 ( 0.19772E+01/electron) K.S. V_xc energy : -0.3748614615E+02 ( -0.15619E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : 0.5771962187E+00 Fermi energy = 0.5748718E+00 ( 15.643eV) orbital energies not printed - number of k-points is very large Total BAND energy : -0.1713558984E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00001 -3.28247 -3.28256 ) - fixed 3 Ni ( -3.28244 -0.00002 -3.28255 ) - fixed 4 Ni ( -3.28243 3.28245 0.00001 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: Ni.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2981 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.62860 0.00008 -0.00004 ) ( 0.00008 -15.62850 0.00001 ) ( -0.00004 0.00001 -15.62811 ) =================================================== |S| = 0.27069E+02 pressure = -.156E+02 au = -.460E+04 Mbar = -.460E+06 GPa = -.454E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.20471 0.00003 -0.00001 ) ( 0.00003 -1.20470 0.00000 ) ( -0.00001 0.00000 -1.20466 ) =================================================== |S| = 0.20866E+01 pressure = -.120E+01 au = -.354E+03 Mbar = -.354E+05 GPa = -.350E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.78130 -0.00002 0.00001 ) ( -0.00002 -8.78124 0.00000 ) ( 0.00001 0.00000 -8.78104 ) =================================================== |S| = 0.15209E+02 pressure = -.878E+01 au = -.258E+04 Mbar = -.258E+06 GPa = -.255E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.53391 -0.00009 0.00004 ) ( -0.00009 16.53380 -0.00001 ) ( 0.00004 -0.00001 16.53339 ) =================================================== |S| = 0.28637E+02 pressure = 0.165E+02 au = 0.486E+04 Mbar = 0.486E+06 GPa = 0.480E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.10222 0.00002 -0.00001 ) ( 0.00002 -4.10219 0.00000 ) ( -0.00001 0.00000 -4.10208 ) =================================================== |S| = 0.71052E+01 pressure = -.410E+01 au = -.121E+04 Mbar = -.121E+06 GPa = -.119E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.09024 -0.00004 0.00002 ) ( -0.00004 6.09020 0.00000 ) ( 0.00002 0.00000 6.09004 ) =================================================== |S| = 0.10548E+02 pressure = 0.609E+01 au = 0.179E+04 Mbar = 0.179E+06 GPa = 0.177E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.98802 -0.00001 0.00000 ) ( -0.00001 1.98801 0.00000 ) ( 0.00000 0.00000 1.98795 ) =================================================== |S| = 0.34433E+01 pressure = 0.199E+01 au = 0.585E+03 Mbar = 0.585E+05 GPa = 0.577E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 7.09208 0.00001 0.00000 ) ( 0.00001 7.09203 0.00000 ) ( 0.00000 0.00000 7.09187 ) =================================================== |S| = 0.12284E+02 pressure = 0.709E+01 au = 0.209E+04 Mbar = 0.209E+06 GPa = 0.206E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00060 0.00000 0.00000 ) ( 0.00000 -0.00060 0.00000 ) ( 0.00000 0.00000 -0.00059 ) =================================================== |S| = 0.10310E-02 pressure = -.595E-03 au = -.175E+00 Mbar = -.175E+02 GPa = -.173E+06 atm dE/da = -0.00060 dE/db = -0.00060 dE/dc = -0.00059 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00002 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00001 0.00000 0.00000 ) ( 0.00000 0.00001 0.00000 ) ( 0.00000 0.00000 0.00001 ) =================================================== |S| = 0.23921E-04 pressure = 0.138E-04 au = 0.406E-02 Mbar = 0.406E+00 GPa = 0.401E+04 atm Writing Crystallographic Information File:./perm/nickel777.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.607132E+02 main loop : 0.411274E+03 epilogue : 0.254902E+02 total : 0.497477E+03 cputime/step: 0.241926E+02 ( 17 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.128339E+03 0.754936E+01 dot products : 0.526308E+02 0.309593E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.698105E+00 0.410650E-01 local pseudopotentials : 0.779080E-02 0.458283E-03 non-local pseudopotentials : 0.834770E+02 0.491041E+01 hartree potentials : 0.784063E-02 0.461214E-03 ion-ion interaction : 0.601771E-01 0.353983E-02 structure factors : 0.473463E+01 0.278508E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.241131E+02 0.141842E+01 queue fft : 0.471427E+02 0.277310E+01 queue fft (serial) : 0.196146E+02 0.115380E+01 queue fft (message passing): 0.249217E+02 0.146598E+01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Sun Sep 12 20:08:13 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -171.35589840 -2.2D-05 0.00060 0.00022 0.00098 0.00261 4634.4 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 20:08:13 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2982 - - filtered - 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/Ni-band.movecs Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.593 0.000 0.000 > a2=< 0.000 6.593 0.000 > a3=< 0.000 0.000 6.593 > reciprocal: b1=< 0.953 0.000 0.000 > b2=< 0.000 0.953 0.000 > b3=< 0.000 0.000 0.953 > lattice: a= 6.593 b= 6.593 c= 6.593 alpha= 90.001 beta= 90.000 gamma= 90.000 volume : 286.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 172 number of k-points is very large computational grids: density cutoff=100.000 fft= 32x 32x 32( 13613 waves 13613 per task) wavefnc cutoff= 50.000 wavefunction grids not printed - number of k-points is very large 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 ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 20:09:17 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713504341E+03 -0.61802E-02 0.17043E-03 0.16325E-02 2 -0.1713519204E+03 -0.14863E-02 0.94032E-04 0.94654E-03 3 -0.1713528242E+03 -0.90379E-03 0.50655E-04 0.53586E-03 4 -0.1713532914E+03 -0.46717E-03 0.28842E-04 0.31594E-03 5 -0.1713536566E+03 -0.36520E-03 0.15443E-04 0.17461E-03 6 -0.1713538899E+03 -0.23328E-03 0.83633E-05 0.95360E-04 7 -0.1713540527E+03 -0.16288E-03 0.42033E-05 0.47815E-04 8 -0.1713541614E+03 -0.10862E-03 0.22227E-05 0.22980E-04 9 -0.1713542167E+03 -0.55375E-04 0.12452E-05 0.11305E-04 10 -0.1713542498E+03 -0.33022E-04 0.42163E-05 0.57858E-05 11 -0.1713542659E+03 -0.16153E-04 0.22648E-05 0.17482E-05 12 -0.1713542710E+03 -0.50626E-05 0.39662E-06 0.69723E-06 13 -0.1713542733E+03 -0.23534E-05 0.10672E-06 0.37207E-06 14 -0.1713542751E+03 -0.17346E-05 0.22636E-07 0.19951E-06 15 -0.1713542762E+03 -0.11806E-05 0.76269E-08 0.11634E-06 16 -0.1713542771E+03 -0.87936E-06 0.45671E-08 0.76528E-07 17 -0.1713542777E+03 -0.56473E-06 0.35174E-08 0.50373E-07 18 -0.1713542781E+03 -0.41444E-06 0.19252E-08 0.34284E-07 19 -0.1713542784E+03 -0.28134E-06 0.13406E-08 0.22440E-07 20 -0.1713542786E+03 -0.21148E-06 0.75888E-09 0.15393E-07 21 -0.1713542787E+03 -0.14010E-06 0.60284E-09 0.10192E-07 22 -0.1713542788E+03 -0.10589E-06 0.48036E-09 0.67705E-08 23 -0.1713542789E+03 -0.67904E-07 0.44659E-09 0.42593E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 20:19:05 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713551181E+03 ( -0.42839E+02/ion) total orbital energy: 0.1945042328E+02 ( 0.81043E+00/electron) hartree energy : 0.2398023524E+02 ( 0.99918E+00/electron) exc-corr energy : -0.6520385835E+02 ( -0.27168E+01/electron) ion-ion energy : -0.1390837212E+03 ( -0.34771E+02/ion) smearing energy : -0.8392167871E-03 ( -0.34967E-04/electron) K.S. kinetic energy : 0.1538933430E+03 ( 0.64122E+01/electron) K.S. V_l energy : 0.2249463872E+03 ( 0.93728E+01/electron) K.S. V_nl energy : -0.1595091298E+03 ( -0.66462E+01/electron) K.S. V_Hart energy : 0.4796047049E+02 ( 0.19984E+01/electron) K.S. V_xc energy : -0.3746187159E+02 ( -0.15609E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : 0.4934317155E+00 Fermi energy = 0.5651630E+00 ( 15.379eV) orbital energies not printed - number of k-points is very large Total BAND energy : -0.1713551181E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/nickel777.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.641611E+02 main loop : 0.588036E+03 epilogue : 0.273091E+02 total : 0.679506E+03 cputime/step: 0.245015E+02 ( 24 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.242094E+03 0.100873E+02 dot products : 0.645978E+02 0.269158E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.111090E+01 0.462873E-01 local pseudopotentials : 0.813961E-03 0.339150E-04 non-local pseudopotentials : 0.146846E+03 0.611858E+01 hartree potentials : 0.107801E-01 0.449171E-03 ion-ion interaction : 0.150084E-02 0.625352E-04 structure factors : 0.896427E+01 0.373511E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.433403E+02 0.180585E+01 queue fft : 0.745261E+02 0.310525E+01 queue fft (serial) : 0.313304E+02 0.130543E+01 queue fft (message passing): 0.390576E+02 0.162740E+01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Sun Sep 12 20:19:33 2010 <<< Line search: step= 1.00 grad=-5.0D-05 hess= 8.3D-04 energy= -171.355118 mode=bracket new step= 0.03 predicted energy= -171.355899 -------- 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 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000570 1.73723185 1.73727535 3 Ni 28.0000 1.73721393 0.00001074 1.73727031 4 Ni 28.0000 1.73722812 1.73724100 -0.00000344 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.474 0.000 0.000 > a2=< 0.000 3.474 0.000 > a3=< 0.000 0.000 3.475 > a= 3.474 b= 3.474 c= 3.475 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.9 reciprocal lattice vectors in a.u. b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > Atomic Mass ----------- Ni 57.935300 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sun Sep 12 20:19:33 2010 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted: Ni.cpp pseudopotential is not correctly formatted---bad brillioun zone: Ni.cpp Generated formatted_filename: ./perm/Ni.cpp - Spline fitted, nray= 2981 - - filtered - 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/Ni-band.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.138998E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.124854E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.175653E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.217784E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.180900E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.124816E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.139010E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.124895E-05 ( 0.240000E+02) - error(after)= 0.213163E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.143126E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.168116E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.211808E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.168162E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.142993E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.124861E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 15 - error(before)= 0.183869E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 16 - error(before)= 0.168140E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 17 - error(before)= 0.221153E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 18 - error(before)= 0.176870E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 19 - error(before)= 0.221089E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 20 - error(before)= 0.168117E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 21 - error(before)= 0.186922E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 22 - error(before)= 0.217736E-05 ( 0.240000E+02) - error(after)= 0.213163E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 23 - error(before)= 0.211802E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 24 - error(before)= 0.182831E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 25 - error(before)= 0.241606E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 26 - error(before)= 0.182547E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 27 - error(before)= 0.211800E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 28 - error(before)= 0.217727E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 29 - error(before)= 0.183850E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 30 - error(before)= 0.168261E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 31 - error(before)= 0.221117E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 32 - error(before)= 0.182669E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 33 - error(before)= 0.221106E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 34 - error(before)= 0.168152E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 35 - error(before)= 0.186908E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 36 - error(before)= 0.124860E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 37 - error(before)= 0.143225E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 38 - error(before)= 0.168169E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 39 - error(before)= 0.211803E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 40 - error(before)= 0.168115E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 41 - error(before)= 0.142883E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 42 - error(before)= 0.124878E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 43 - error(before)= 0.138976E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 44 - error(before)= 0.124875E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 45 - error(before)= 0.177937E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 46 - error(before)= 0.217747E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 47 - error(before)= 0.174826E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 48 - error(before)= 0.124854E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 49 - error(before)= 0.138986E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 50 - error(before)= 0.124835E-05 ( 0.240000E+02) - error(after)= 0.213163E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 51 - error(before)= 0.143203E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 52 - error(before)= 0.168180E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 53 - error(before)= 0.211805E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 54 - error(before)= 0.168174E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 55 - error(before)= 0.143189E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 56 - error(before)= 0.124891E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 57 - error(before)= 0.143103E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 58 - error(before)= 0.151680E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 59 - error(before)= 0.206191E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 60 - error(before)= 0.145779E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 61 - error(before)= 0.206216E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 62 - error(before)= 0.154453E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 63 - error(before)= 0.142937E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 64 - error(before)= 0.168199E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 65 - error(before)= 0.206186E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 66 - error(before)= 0.188582E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 67 - error(before)= 0.152745E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 68 - error(before)= 0.188492E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 69 - error(before)= 0.206194E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 70 - error(before)= 0.168285E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 71 - error(before)= 0.211793E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 72 - error(before)= 0.145694E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 73 - error(before)= 0.150052E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 74 - error(before)= 0.215924E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 75 - error(before)= 0.152985E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 76 - error(before)= 0.145695E-05 ( 0.240000E+02) - error(after)= 0.248690E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 77 - error(before)= 0.211857E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 78 - error(before)= 0.168195E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 79 - error(before)= 0.206156E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 80 - error(before)= 0.188483E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 81 - error(before)= 0.149825E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 82 - error(before)= 0.188572E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 83 - error(before)= 0.206196E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 84 - error(before)= 0.168291E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 85 - error(before)= 0.142961E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 86 - error(before)= 0.151612E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 87 - error(before)= 0.206187E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 88 - error(before)= 0.145683E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 89 - error(before)= 0.206163E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 90 - error(before)= 0.148722E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 91 - error(before)= 0.142941E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 92 - error(before)= 0.124922E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 93 - error(before)= 0.142934E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 94 - error(before)= 0.168180E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 95 - error(before)= 0.211781E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 96 - error(before)= 0.168193E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 97 - error(before)= 0.143071E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 98 - error(before)= 0.124917E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 99 - error(before)= 0.183953E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 100 - error(before)= 0.168167E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 101 - error(before)= 0.221378E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 102 - error(before)= 0.176912E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 103 - error(before)= 0.221378E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 104 - error(before)= 0.168158E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 105 - error(before)= 0.186982E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 106 - error(before)= 0.168157E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 107 - error(before)= 0.206077E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 108 - error(before)= 0.188693E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 109 - error(before)= 0.152798E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 110 - error(before)= 0.188704E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 111 - error(before)= 0.205890E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 112 - error(before)= 0.168163E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 113 - error(before)= 0.221208E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 114 - error(before)= 0.188535E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 115 - error(before)= 0.141911E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 116 - error(before)= 0.202105E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 117 - error(before)= 0.141902E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 118 - error(before)= 0.188622E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 119 - error(before)= 0.221375E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 120 - error(before)= 0.176990E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 121 - error(before)= 0.149848E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 122 - error(before)= 0.202110E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 123 - error(before)= 0.112155E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 124 - error(before)= 0.202112E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 125 - error(before)= 0.149846E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 126 - error(before)= 0.176887E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 127 - error(before)= 0.221198E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 128 - error(before)= 0.188527E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 129 - error(before)= 0.141931E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 130 - error(before)= 0.202118E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 131 - error(before)= 0.141911E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 132 - error(before)= 0.188657E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 133 - error(before)= 0.221199E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 134 - error(before)= 0.168145E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 135 - error(before)= 0.205936E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 136 - error(before)= 0.188480E-05 ( 0.240000E+02) - error(after)= 0.177636E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 137 - error(before)= 0.152802E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 138 - error(before)= 0.188635E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 139 - error(before)= 0.206176E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 140 - error(before)= 0.168154E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 141 - error(before)= 0.181759E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 142 - error(before)= 0.168164E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 143 - error(before)= 0.221374E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 144 - error(before)= 0.176917E-05 ( 0.240000E+02) - error(after)= 0.106581E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 145 - error(before)= 0.221360E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 146 - error(before)= 0.168154E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 147 - error(before)= 0.180900E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 148 - error(before)= 0.217774E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 149 - error(before)= 0.212329E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 150 - error(before)= 0.176921E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 151 - error(before)= 0.241518E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 152 - error(before)= 0.176925E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 153 - error(before)= 0.212335E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 154 - error(before)= 0.217637E-05 ( 0.240000E+02) - error(after)= 0.213163E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 155 - error(before)= 0.211902E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 156 - error(before)= 0.145529E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 157 - error(before)= 0.152734E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 158 - error(before)= 0.215810E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 159 - error(before)= 0.152733E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 160 - error(before)= 0.145408E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 161 - error(before)= 0.211806E-05 ( 0.240000E+02) - error(after)= 0.142109E-13 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 162 - error(before)= 0.176928E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 163 - error(before)= 0.149807E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 164 - error(before)= 0.202076E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 165 - error(before)= 0.112122E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 166 - error(before)= 0.202080E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 167 - error(before)= 0.149805E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 168 - error(before)= 0.176924E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 169 - error(before)= 0.241520E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 170 - error(before)= 0.215793E-05 ( 0.240000E+02) - error(after)= 0.710543E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 171 - error(before)= 0.112123E-05 ( 0.240000E+02) - error(after)= 0.355271E-14 ( 0.240000E+02) Warning - Orthogonalization performed, spin,zone: 1 172 - error(before)= 0.383205E-05 ( 0.240000E+02) - error(after)= 0.000000E+00 ( 0.240000E+02) Fixed ion positions: 1 2 3 4 number of processors used: 6 processor grid : 1 x 1 x 6 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Ni core charge:10.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 0 number of non-local projections: 8 semicore corrections included : 0.740 (radius) 8.519 (charge) cutoff = 2.945 2.945 2.294 total charge: 0.000 atomic composition: Ni : 4 number of electrons: spin up= 20.00 spin down= 20.00 (fourier space) number of orbitals: spin up= 24 spin down= 24 (fourier space) supercell: lattice: a1=< 6.566 0.000 0.000 > a2=< 0.000 6.566 0.000 > a3=< 0.000 0.000 6.566 > reciprocal: b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > lattice: a= 6.566 b= 6.566 c= 6.566 alpha= 90.000 beta= 90.000 gamma= 89.999 volume : 283.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.76011888 brillouin zone: number of zone points: 172 number of k-points is very large computational grids: density cutoff=100.000 fft= 32x 32x 32( 13517 waves 13517 per task) wavefnc cutoff= 50.000 wavefunction grids not printed - number of k-points is very large 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 ) Kohn-Sham scf parameters: Kohn-Sham algorithm = conjugate gradient Kohn-Sham iterations = 5 ( 0 outer) scf algorithm = Anderson density mixing scf mixing type = density scf mixing parameter = 0.2500 Kerker damping = 2.0000 fractional smearing parameters: smearing algorithm = Fermi-Dirac smearing parameter = 0.100E-02 ( 315.8 K) = energy calculation = =========== scf minimization (density) ============ >>> ITERATION STARTED AT Sun Sep 12 20:20:37 2010 <<< iter. Energy DeltaE DeltaRho DeltaV --------------------------------------------------------------------- 1 -0.1713514444E+03 -0.58632E-02 0.16103E-03 0.15452E-02 2 -0.1713528475E+03 -0.14030E-02 0.89573E-04 0.90300E-03 3 -0.1713537466E+03 -0.89917E-03 0.47984E-04 0.50878E-03 4 -0.1713541819E+03 -0.43523E-03 0.27484E-04 0.30211E-03 5 -0.1713545363E+03 -0.35449E-03 0.14671E-04 0.16609E-03 6 -0.1713547334E+03 -0.19707E-03 0.81903E-05 0.93540E-04 7 -0.1713549224E+03 -0.18900E-03 0.38636E-05 0.42649E-04 8 -0.1713549776E+03 -0.55215E-04 0.22524E-05 0.24073E-04 9 -0.1713550598E+03 -0.82192E-04 0.37607E-05 0.94932E-05 10 -0.1713550657E+03 -0.58319E-05 0.84684E-05 0.38471E-05 11 -0.1713550733E+03 -0.76119E-05 0.39196E-06 0.21172E-05 12 -0.1713550768E+03 -0.35468E-05 0.16877E-06 0.12027E-05 13 -0.1713550765E+03 0.32491E-06 0.87864E-07 0.68498E-06 14 -0.1713550763E+03 0.15238E-06 0.52311E-07 0.41476E-06 15 -0.1713550761E+03 0.21682E-06 0.30702E-07 0.24963E-06 16 -0.1713550760E+03 0.80198E-07 0.18495E-07 0.15339E-06 17 -0.1713550760E+03 0.69944E-07 0.10813E-07 0.91898E-07 18 -0.1713550760E+03 0.15633E-08 0.65772E-08 0.56752E-07 19 -0.1713550760E+03 0.38916E-08 0.38444E-08 0.33957E-07 20 -0.1713550760E+03 -0.28386E-07 0.46979E-08 0.21291E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sun Sep 12 20:29:14 2010 <<< ============= summary of results ================= number of electrons: spin up= 20.00000 down= 20.00000 (real space) total energy : -0.1713559015E+03 ( -0.42839E+02/ion) total orbital energy: 0.1977458043E+02 ( 0.82394E+00/electron) hartree energy : 0.2373243347E+02 ( 0.98885E+00/electron) exc-corr energy : -0.6522188855E+02 ( -0.27176E+01/electron) ion-ion energy : -0.1396584777E+03 ( -0.34915E+02/ion) smearing energy : -0.8254983692E-03 ( -0.34396E-04/electron) K.S. kinetic energy : 0.1539000800E+03 ( 0.64125E+01/electron) K.S. V_l energy : 0.2379556533E+03 ( 0.99148E+01/electron) K.S. V_nl energy : -0.1594990705E+03 ( -0.66458E+01/electron) K.S. V_Hart energy : 0.4746486694E+02 ( 0.19777E+01/electron) K.S. V_xc energy : -0.3748479875E+02 ( -0.15619E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : 0.5746368095E+00 Fermi energy = 0.5745232E+00 ( 15.634eV) orbital energies not printed - number of k-points is very large Total BAND energy : -0.1713559015E+03 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Positions: 1 Ni ( 0.00000 0.00000 0.00000 ) - fixed 2 Ni ( -0.00001 -3.28289 -3.28297 ) - fixed 3 Ni ( -3.28286 -0.00002 -3.28296 ) - fixed 4 Ni ( -3.28285 3.28287 0.00001 ) - fixed Ion Forces: 1 Ni ( 0.00000 0.00000 0.00000 ) 2 Ni ( 0.00000 0.00000 0.00000 ) 3 Ni ( 0.00000 0.00000 0.00000 ) 4 Ni ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.000000E+00 |F|/nion = 0.000000E+00 max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) pseudopotential is not correctly formatted: Ni.cpp2 pseudopotential is not correctly formatted-bad brillioun zone: Ni.cpp2 Generated formatted_stress_filename: ./perm/Ni.cpp2 - Spline fitted, nray= 2981 - - filtered - ====================== = Stress calculation = ====================== ============= ke ============== S = ( -15.62623 0.00008 -0.00003 ) ( 0.00008 -15.62612 0.00000 ) ( -0.00003 0.00000 -15.62575 ) =================================================== |S| = 0.27065E+02 pressure = -.156E+02 au = -.460E+04 Mbar = -.460E+06 GPa = -.454E+10 atm ====================== = Stress calculation = ====================== ============= coulomb ============== S = ( -1.20487 0.00003 -0.00001 ) ( 0.00003 -1.20486 0.00000 ) ( -0.00001 0.00000 -1.20482 ) =================================================== |S| = 0.20869E+01 pressure = -.120E+01 au = -.354E+03 Mbar = -.354E+05 GPa = -.350E+09 atm ====================== = Stress calculation = ====================== ============= local ============== S = ( -8.77854 -0.00002 0.00001 ) ( -0.00002 -8.77849 0.00000 ) ( 0.00001 0.00000 -8.77829 ) =================================================== |S| = 0.15205E+02 pressure = -.878E+01 au = -.258E+04 Mbar = -.258E+06 GPa = -.255E+10 atm ====================== = Stress calculation = ====================== ============= nonlocal ============== S = ( 16.53130 -0.00008 0.00004 ) ( -0.00008 16.53118 -0.00001 ) ( 0.00004 -0.00001 16.53078 ) =================================================== |S| = 0.28633E+02 pressure = 0.165E+02 au = 0.486E+04 Mbar = 0.486E+06 GPa = 0.480E+10 atm ====================== = Stress calculation = ====================== ============= xc1 ============== S = ( -4.10174 0.00002 -0.00001 ) ( 0.00002 -4.10171 0.00000 ) ( -0.00001 0.00000 -4.10160 ) =================================================== |S| = 0.71043E+01 pressure = -.410E+01 au = -.121E+04 Mbar = -.121E+06 GPa = -.119E+10 atm ====================== = Stress calculation = ====================== ============= xc2 ============== S = ( 6.08940 -0.00003 0.00001 ) ( -0.00003 6.08936 0.00000 ) ( 0.00001 0.00000 6.08920 ) =================================================== |S| = 0.10547E+02 pressure = 0.609E+01 au = 0.179E+04 Mbar = 0.179E+06 GPa = 0.177E+10 atm ====================== = Stress calculation = ====================== ============= xc ============== S = ( 1.98766 -0.00001 0.00000 ) ( -0.00001 1.98765 0.00000 ) ( 0.00000 0.00000 1.98760 ) =================================================== |S| = 0.34427E+01 pressure = 0.199E+01 au = 0.585E+03 Mbar = 0.585E+05 GPa = 0.577E+09 atm ====================== = Stress calculation = ====================== ============= ewald ============== S = ( 7.09026 0.00001 0.00000 ) ( 0.00001 7.09021 0.00000 ) ( 0.00000 0.00000 7.09006 ) =================================================== |S| = 0.12281E+02 pressure = 0.709E+01 au = 0.209E+04 Mbar = 0.209E+06 GPa = 0.206E+10 atm ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00042 0.00000 0.00000 ) ( 0.00000 -0.00042 0.00000 ) ( 0.00000 0.00000 -0.00041 ) =================================================== |S| = 0.72067E-03 pressure = -.416E-03 au = -.122E+00 Mbar = -.122E+02 GPa = -.121E+06 atm dE/da = -0.00042 dE/db = -0.00042 dE/dc = -0.00041 dE/dalpha = 0.00000 dE/dbeta = 0.00001 dE/dgamma = -0.00002 ====================== = Stress calculation = ====================== ============= Internal Stress Tensor ============== S = ( 0.00001 0.00000 0.00000 ) ( 0.00000 0.00001 0.00000 ) ( 0.00000 0.00000 0.00001 ) =================================================== |S| = 0.16717E-04 pressure = 0.965E-05 au = 0.284E-02 Mbar = 0.284E+00 GPa = 0.280E+04 atm Writing Crystallographic Information File:./perm/nickel777.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/Ni-band.movecs == Timing == cputime in seconds prologue : 0.639640E+02 main loop : 0.577694E+03 epilogue : 0.236608E+02 total : 0.665319E+03 cputime/step: 0.275092E+02 ( 21 evalulations, 0 linesearches) Time spent doing total step FFTs : 0.206447E+03 0.983081E+01 dot products : 0.640493E+02 0.304996E+01 geodesic : 0.000000E+00 0.000000E+00 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - 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 : 0.865619E+00 0.412199E-01 local pseudopotentials : 0.806427E-02 0.384013E-03 non-local pseudopotentials : 0.126874E+03 0.604160E+01 hartree potentials : 0.945878E-02 0.450418E-03 ion-ion interaction : 0.573909E-01 0.273290E-02 structure factors : 0.750712E+01 0.357482E+00 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.366971E+02 0.174748E+01 queue fft : 0.588841E+02 0.280400E+01 queue fft (serial) : 0.243165E+02 0.115793E+01 queue fft (message passing): 0.312423E+02 0.148773E+01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Sun Sep 12 20:30:38 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -171.35590149 -3.1D-06 0.00042 0.00016 0.00032 0.00084 5979.2 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -171.35590149 -3.1D-06 0.00042 0.00016 0.00032 0.00084 5979.2 ok ok ok ok Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ni 28.0000 0.00000000 0.00000000 0.00000000 2 Ni 28.0000 0.00000570 1.73723185 1.73727535 3 Ni 28.0000 1.73721393 0.00001074 1.73727031 4 Ni 28.0000 1.73722812 1.73724100 -0.00000344 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.474 0.000 0.000 > a2=< 0.000 3.474 0.000 > a3=< 0.000 0.000 3.475 > a= 3.474 b= 3.474 c= 3.475 alpha= 90.000 beta= 90.000 gamma= 89.999 omega= 41.9 reciprocal lattice vectors in a.u. b1=< 0.957 0.000 0.000 > b2=< 0.000 0.957 0.000 > b3=< 0.000 0.000 0.957 > Atomic Mass ----------- Ni 57.935300 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 Ni | 1 Ni | 4.64277 | 2.45685 3 Ni | 1 Ni | 4.64274 | 2.45683 3 Ni | 2 Ni | 4.64266 | 2.45679 4 Ni | 1 Ni | 4.64272 | 2.45682 4 Ni | 2 Ni | 4.64276 | 2.45684 4 Ni | 3 Ni | 4.64276 | 2.45685 ------------------------------------------------------------------------------ number of included internuclear distances: 6 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 Ni | 3 Ni | 2 Ni | 60.00 1 Ni | 4 Ni | 2 Ni | 60.00 3 Ni | 1 Ni | 4 Ni | 60.00 2 Ni | 3 Ni | 1 Ni | 60.00 2 Ni | 4 Ni | 1 Ni | 60.00 3 Ni | 2 Ni | 4 Ni | 60.00 1 Ni | 3 Ni | 2 Ni | 60.00 3 Ni | 1 Ni | 4 Ni | 60.00 3 Ni | 2 Ni | 4 Ni | 60.00 1 Ni | 4 Ni | 2 Ni | 60.00 4 Ni | 1 Ni | 3 Ni | 60.00 4 Ni | 2 Ni | 3 Ni | 60.00 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== Task times cpu: 3673.7s wall: 4020.7s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 0 bytes ACKNOWLEDGEMENT --------------- Please use the following acknowledgement where appropriate for results obtained with NWChem: High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. CITATION -------- Please use the following citation when publishing results obtained with NWChem: E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. Total times cpu: 5457.0s wall: 5981.7s MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 524 16 current total bytes 0 0 maximum total bytes 680855032 54216408 maximum total K-bytes 680856 54217 maximum total M-bytes 681 55