argument 1 = diamond-structure.nw argument 2 = -np argument 3 = 4 ============================== echo of input deck ============================== title "Diamond 2 atom fcc cell Brillouin sampling=9x9x9 M-P - Band structure plot" echo permanent_dir ./perm6 scratch_dir ./scratch start diamondfcc memory 1950 mb #**** Enter the geometry using fractional coordinates **** geometry center noautosym noautoz print system crystal lat_a 2.500d0 lat_b 2.500d0 lat_c 2.500d0 alpha 60.0d0 beta 60.0d0 gamma 60.0d0 end C 0.00000d0 0.00000d0 0.00000d0 C 0.25000d0 0.25000d0 0.25000d0 end nwpw ewald_rcut 3.0 ewald_ncut 8 #The default value of 1 needs to be increased lmbfgs xc pbe96 np_dimensions -1 -1 4 monkhorst-pack 9 9 9 end #need to run "task band energy" before "task band structure" can be run task band energy nwpw virtual 16 brillouin_zone zone_name fccpath path fcc l gamma x w k gamma end zone_structure_name fccpath end task band structure ================================================================================ 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 = Sat Sep 11 17:12:39 2010 compiled = Fri_Aug_20_12:08:24_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = diamond-structure.nw prefix = diamondfcc. data base = ./perm6/diamondfcc.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 63897601 doubles = 487.5 Mbytes stack = 63897601 doubles = 487.5 Mbytes global = 127795200 doubles = 975.0 Mbytes (distinct from heap & stack) total = 255590402 doubles = 1950.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm6 0 scratch = ./scratch NWChem Input Module ------------------- Diamond 2 atom fcc cell Brillouin sampling=9x9x9 M-P - Band structure plot -------------------------------------------------------------------------- !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.72168784 1.25000000 0.51031036 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.165 1.250 0.000 > a2=< 0.000 2.500 0.000 > a3=< 0.722 1.250 2.041 > a= 2.500 b= 2.500 c= 2.500 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 11.0 reciprocal lattice vectors in a.u. b1=< 1.536 -0.768 0.000 > b2=< 0.000 1.330 0.000 > b3=< -0.543 -0.543 1.629 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.89304 | 1.53093 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> ********************************************************** * * * 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 Sat Sep 11 17:12:39 2010 <<< ================ input data ======================== Brillioun Zone Points do not match! NB = 4 not equal 365 pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp random planewave guess, initial psi: diamondfcc.movecs - spin, nalpha, nbeta: 1 4 0 input psi filename:./perm6/diamondfcc.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.544646E+00 ( 0.345535E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.546130E+00 ( 0.345387E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.541642E+00 ( 0.345836E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.543717E+00 ( 0.345628E+01) - error(after)= 0.399680E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.543789E+00 ( 0.345621E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.544266E+00 ( 0.345573E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.556538E+00 ( 0.344346E+01) - error(after)= 0.666134E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.550283E+00 ( 0.344972E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.544605E+00 ( 0.345540E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.546704E+00 ( 0.345330E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.548062E+00 ( 0.345194E+01) - error(after)= 0.222045E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.548659E+00 ( 0.345134E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.546613E+00 ( 0.345339E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.548910E+00 ( 0.345109E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 15 - error(before)= 0.537896E+00 ( 0.346210E+01) - error(after)= 0.577316E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 16 - error(before)= 0.543917E+00 ( 0.345608E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 17 - error(before)= 0.547234E+00 ( 0.345277E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 18 - error(before)= 0.546204E+00 ( 0.345380E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 19 - error(before)= 0.548521E+00 ( 0.345148E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 20 - error(before)= 0.547812E+00 ( 0.345219E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 21 - error(before)= 0.548362E+00 ( 0.345164E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 22 - error(before)= 0.550217E+00 ( 0.344978E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 23 - error(before)= 0.546380E+00 ( 0.345362E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 24 - error(before)= 0.546393E+00 ( 0.345361E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 25 - error(before)= 0.550007E+00 ( 0.344999E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 26 - error(before)= 0.543788E+00 ( 0.345621E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 27 - error(before)= 0.548547E+00 ( 0.345145E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 28 - error(before)= 0.550538E+00 ( 0.344946E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 29 - error(before)= 0.550051E+00 ( 0.344995E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 30 - error(before)= 0.542611E+00 ( 0.345739E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 31 - error(before)= 0.546752E+00 ( 0.345325E+01) - error(after)= 0.621725E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 32 - error(before)= 0.543190E+00 ( 0.345681E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 33 - error(before)= 0.538888E+00 ( 0.346111E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 34 - error(before)= 0.551626E+00 ( 0.344837E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 35 - error(before)= 0.549568E+00 ( 0.345043E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 36 - error(before)= 0.546243E+00 ( 0.345376E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 37 - error(before)= 0.545928E+00 ( 0.345407E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 38 - error(before)= 0.541775E+00 ( 0.345822E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 39 - error(before)= 0.543435E+00 ( 0.345657E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 40 - error(before)= 0.549810E+00 ( 0.345019E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 41 - error(before)= 0.547327E+00 ( 0.345267E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 42 - error(before)= 0.544264E+00 ( 0.345574E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 43 - error(before)= 0.540588E+00 ( 0.345941E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 44 - error(before)= 0.550997E+00 ( 0.344900E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 45 - error(before)= 0.547868E+00 ( 0.345213E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 46 - error(before)= 0.537095E+00 ( 0.346290E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 47 - error(before)= 0.544045E+00 ( 0.345596E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 48 - error(before)= 0.540421E+00 ( 0.345958E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 49 - error(before)= 0.545556E+00 ( 0.345444E+01) - error(after)= 0.222045E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 50 - error(before)= 0.543960E+00 ( 0.345604E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 51 - error(before)= 0.538169E+00 ( 0.346183E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 52 - error(before)= 0.542567E+00 ( 0.345743E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 53 - error(before)= 0.543351E+00 ( 0.345665E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 54 - error(before)= 0.549103E+00 ( 0.345090E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 55 - error(before)= 0.541917E+00 ( 0.345808E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 56 - error(before)= 0.539258E+00 ( 0.346074E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 57 - error(before)= 0.548681E+00 ( 0.345132E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 58 - error(before)= 0.548879E+00 ( 0.345112E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 59 - error(before)= 0.541030E+00 ( 0.345897E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 60 - error(before)= 0.541921E+00 ( 0.345808E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 61 - error(before)= 0.547319E+00 ( 0.345268E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 62 - error(before)= 0.547075E+00 ( 0.345292E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 63 - error(before)= 0.546671E+00 ( 0.345333E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 64 - error(before)= 0.545350E+00 ( 0.345465E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 65 - error(before)= 0.549248E+00 ( 0.345075E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 66 - error(before)= 0.546642E+00 ( 0.345336E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 67 - error(before)= 0.541608E+00 ( 0.345839E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 68 - error(before)= 0.546986E+00 ( 0.345301E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 69 - error(before)= 0.547072E+00 ( 0.345293E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 70 - error(before)= 0.547834E+00 ( 0.345217E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 71 - error(before)= 0.541824E+00 ( 0.345818E+01) - error(after)= 0.310862E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 72 - error(before)= 0.539978E+00 ( 0.346002E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 73 - error(before)= 0.542350E+00 ( 0.345765E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 74 - error(before)= 0.543332E+00 ( 0.345667E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 75 - error(before)= 0.542711E+00 ( 0.345729E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 76 - error(before)= 0.539186E+00 ( 0.346081E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 77 - error(before)= 0.550273E+00 ( 0.344973E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 78 - error(before)= 0.542620E+00 ( 0.345738E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 79 - error(before)= 0.543046E+00 ( 0.345695E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 80 - error(before)= 0.546810E+00 ( 0.345319E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 81 - error(before)= 0.550721E+00 ( 0.344928E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 82 - error(before)= 0.543319E+00 ( 0.345668E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 83 - error(before)= 0.546203E+00 ( 0.345380E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 84 - error(before)= 0.549130E+00 ( 0.345087E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 85 - error(before)= 0.540843E+00 ( 0.345916E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 86 - error(before)= 0.543182E+00 ( 0.345682E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 87 - error(before)= 0.552426E+00 ( 0.344757E+01) - error(after)= 0.399680E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 88 - error(before)= 0.550421E+00 ( 0.344958E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 89 - error(before)= 0.548257E+00 ( 0.345174E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 90 - error(before)= 0.545358E+00 ( 0.345464E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 91 - error(before)= 0.549612E+00 ( 0.345039E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 92 - error(before)= 0.546805E+00 ( 0.345319E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 93 - error(before)= 0.543493E+00 ( 0.345651E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 94 - error(before)= 0.544747E+00 ( 0.345525E+01) - error(after)= 0.222045E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 95 - error(before)= 0.544321E+00 ( 0.345568E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 96 - error(before)= 0.543393E+00 ( 0.345661E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 97 - error(before)= 0.545743E+00 ( 0.345426E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 98 - error(before)= 0.546102E+00 ( 0.345390E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 99 - error(before)= 0.543737E+00 ( 0.345626E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 100 - error(before)= 0.542189E+00 ( 0.345781E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 101 - error(before)= 0.541658E+00 ( 0.345834E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 102 - error(before)= 0.544749E+00 ( 0.345525E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 103 - error(before)= 0.542730E+00 ( 0.345727E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 104 - error(before)= 0.544311E+00 ( 0.345569E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 105 - error(before)= 0.535516E+00 ( 0.346448E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 106 - error(before)= 0.542824E+00 ( 0.345718E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 107 - error(before)= 0.544551E+00 ( 0.345545E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 108 - error(before)= 0.546661E+00 ( 0.345334E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 109 - error(before)= 0.547671E+00 ( 0.345233E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 110 - error(before)= 0.544976E+00 ( 0.345502E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 111 - error(before)= 0.543168E+00 ( 0.345683E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 112 - error(before)= 0.545638E+00 ( 0.345436E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 113 - error(before)= 0.542889E+00 ( 0.345711E+01) - error(after)= 0.399680E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 114 - error(before)= 0.542650E+00 ( 0.345735E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 115 - error(before)= 0.544768E+00 ( 0.345523E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 116 - error(before)= 0.547899E+00 ( 0.345210E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 117 - error(before)= 0.543298E+00 ( 0.345670E+01) - error(after)= 0.621725E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 118 - error(before)= 0.545631E+00 ( 0.345437E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 119 - error(before)= 0.544824E+00 ( 0.345518E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 120 - error(before)= 0.546981E+00 ( 0.345302E+01) - error(after)= 0.222045E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 121 - error(before)= 0.542892E+00 ( 0.345711E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 122 - error(before)= 0.538862E+00 ( 0.346114E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 123 - error(before)= 0.540372E+00 ( 0.345963E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 124 - error(before)= 0.544865E+00 ( 0.345514E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 125 - error(before)= 0.550136E+00 ( 0.344986E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 126 - error(before)= 0.542800E+00 ( 0.345720E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 127 - error(before)= 0.539565E+00 ( 0.346043E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 128 - error(before)= 0.544098E+00 ( 0.345590E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 129 - error(before)= 0.543905E+00 ( 0.345609E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 130 - error(before)= 0.537405E+00 ( 0.346259E+01) - error(after)= 0.621725E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 131 - error(before)= 0.541549E+00 ( 0.345845E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 132 - error(before)= 0.538458E+00 ( 0.346154E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 133 - error(before)= 0.548118E+00 ( 0.345188E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 134 - error(before)= 0.545792E+00 ( 0.345421E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 135 - error(before)= 0.547179E+00 ( 0.345282E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 136 - error(before)= 0.546760E+00 ( 0.345324E+01) - error(after)= 0.399680E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 137 - error(before)= 0.544426E+00 ( 0.345557E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 138 - error(before)= 0.541482E+00 ( 0.345852E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 139 - error(before)= 0.546723E+00 ( 0.345328E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 140 - error(before)= 0.549489E+00 ( 0.345051E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 141 - error(before)= 0.543451E+00 ( 0.345655E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 142 - error(before)= 0.540629E+00 ( 0.345937E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 143 - error(before)= 0.546067E+00 ( 0.345393E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 144 - error(before)= 0.544284E+00 ( 0.345572E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 145 - error(before)= 0.544372E+00 ( 0.345563E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 146 - error(before)= 0.552633E+00 ( 0.344737E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 147 - error(before)= 0.549207E+00 ( 0.345079E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 148 - error(before)= 0.548443E+00 ( 0.345156E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 149 - error(before)= 0.549617E+00 ( 0.345038E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 150 - error(before)= 0.545260E+00 ( 0.345474E+01) - error(after)= 0.754952E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 151 - error(before)= 0.544517E+00 ( 0.345548E+01) - error(after)= 0.222045E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 152 - error(before)= 0.541057E+00 ( 0.345894E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 153 - error(before)= 0.543636E+00 ( 0.345636E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 154 - error(before)= 0.543987E+00 ( 0.345601E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 155 - error(before)= 0.544977E+00 ( 0.345502E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 156 - error(before)= 0.546509E+00 ( 0.345349E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 157 - error(before)= 0.544223E+00 ( 0.345578E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 158 - error(before)= 0.544304E+00 ( 0.345570E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 159 - error(before)= 0.544214E+00 ( 0.345579E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 160 - error(before)= 0.540526E+00 ( 0.345947E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 161 - error(before)= 0.544087E+00 ( 0.345591E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 162 - error(before)= 0.541311E+00 ( 0.345869E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 163 - error(before)= 0.540298E+00 ( 0.345970E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 164 - error(before)= 0.545633E+00 ( 0.345437E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 165 - error(before)= 0.537042E+00 ( 0.346296E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 166 - error(before)= 0.541944E+00 ( 0.345806E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 167 - error(before)= 0.553028E+00 ( 0.344697E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 168 - error(before)= 0.545085E+00 ( 0.345491E+01) - error(after)= 0.399680E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 169 - error(before)= 0.544688E+00 ( 0.345531E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 170 - error(before)= 0.550258E+00 ( 0.344974E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 171 - error(before)= 0.543501E+00 ( 0.345650E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 172 - error(before)= 0.544513E+00 ( 0.345549E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 173 - error(before)= 0.546644E+00 ( 0.345336E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 174 - error(before)= 0.543392E+00 ( 0.345661E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 175 - error(before)= 0.546249E+00 ( 0.345375E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 176 - error(before)= 0.547313E+00 ( 0.345269E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 177 - error(before)= 0.543229E+00 ( 0.345677E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 178 - error(before)= 0.545085E+00 ( 0.345491E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 179 - error(before)= 0.543460E+00 ( 0.345654E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 180 - error(before)= 0.544156E+00 ( 0.345584E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 181 - error(before)= 0.547722E+00 ( 0.345228E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 182 - error(before)= 0.551064E+00 ( 0.344894E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 183 - error(before)= 0.545326E+00 ( 0.345467E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 184 - error(before)= 0.549721E+00 ( 0.345028E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 185 - error(before)= 0.549965E+00 ( 0.345004E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 186 - error(before)= 0.543346E+00 ( 0.345665E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 187 - error(before)= 0.550095E+00 ( 0.344990E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 188 - error(before)= 0.538559E+00 ( 0.346144E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 189 - error(before)= 0.537514E+00 ( 0.346249E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 190 - error(before)= 0.542347E+00 ( 0.345765E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 191 - error(before)= 0.543999E+00 ( 0.345600E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 192 - error(before)= 0.551148E+00 ( 0.344885E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 193 - error(before)= 0.550252E+00 ( 0.344975E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 194 - error(before)= 0.547925E+00 ( 0.345208E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 195 - error(before)= 0.541208E+00 ( 0.345879E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 196 - error(before)= 0.545949E+00 ( 0.345405E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 197 - error(before)= 0.542687E+00 ( 0.345731E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 198 - error(before)= 0.545159E+00 ( 0.345484E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 199 - error(before)= 0.546061E+00 ( 0.345394E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 200 - error(before)= 0.544743E+00 ( 0.345526E+01) - error(after)= 0.666134E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 201 - error(before)= 0.544391E+00 ( 0.345561E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 202 - error(before)= 0.549982E+00 ( 0.345002E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 203 - error(before)= 0.535071E+00 ( 0.346493E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 204 - error(before)= 0.541056E+00 ( 0.345894E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 205 - error(before)= 0.537722E+00 ( 0.346228E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 206 - error(before)= 0.542168E+00 ( 0.345783E+01) - error(after)= 0.399680E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 207 - error(before)= 0.546151E+00 ( 0.345385E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 208 - error(before)= 0.544016E+00 ( 0.345598E+01) - error(after)= 0.621725E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 209 - error(before)= 0.553465E+00 ( 0.344653E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 210 - error(before)= 0.551577E+00 ( 0.344842E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 211 - error(before)= 0.540609E+00 ( 0.345939E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 212 - error(before)= 0.543493E+00 ( 0.345651E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 213 - error(before)= 0.559383E+00 ( 0.344062E+01) - error(after)= 0.310862E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 214 - error(before)= 0.545740E+00 ( 0.345426E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 215 - error(before)= 0.544599E+00 ( 0.345540E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 216 - error(before)= 0.547810E+00 ( 0.345219E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 217 - error(before)= 0.541845E+00 ( 0.345816E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 218 - error(before)= 0.549915E+00 ( 0.345009E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 219 - error(before)= 0.550997E+00 ( 0.344900E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 220 - error(before)= 0.550214E+00 ( 0.344979E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 221 - error(before)= 0.547862E+00 ( 0.345214E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 222 - error(before)= 0.555771E+00 ( 0.344423E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 223 - error(before)= 0.543987E+00 ( 0.345601E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 224 - error(before)= 0.544079E+00 ( 0.345592E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 225 - error(before)= 0.543453E+00 ( 0.345655E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 226 - error(before)= 0.545799E+00 ( 0.345420E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 227 - error(before)= 0.545971E+00 ( 0.345403E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 228 - error(before)= 0.539688E+00 ( 0.346031E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 229 - error(before)= 0.545188E+00 ( 0.345481E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 230 - error(before)= 0.547217E+00 ( 0.345278E+01) - error(after)= 0.710543E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 231 - error(before)= 0.543960E+00 ( 0.345604E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 232 - error(before)= 0.539639E+00 ( 0.346036E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 233 - error(before)= 0.543783E+00 ( 0.345622E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 234 - error(before)= 0.539272E+00 ( 0.346073E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 235 - error(before)= 0.550105E+00 ( 0.344989E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 236 - error(before)= 0.544636E+00 ( 0.345536E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 237 - error(before)= 0.542694E+00 ( 0.345731E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 238 - error(before)= 0.549276E+00 ( 0.345072E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 239 - error(before)= 0.553698E+00 ( 0.344630E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 240 - error(before)= 0.549745E+00 ( 0.345025E+01) - error(after)= 0.310862E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 241 - error(before)= 0.543783E+00 ( 0.345622E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 242 - error(before)= 0.540334E+00 ( 0.345967E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 243 - error(before)= 0.541840E+00 ( 0.345816E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 244 - error(before)= 0.547331E+00 ( 0.345267E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 245 - error(before)= 0.541480E+00 ( 0.345852E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 246 - error(before)= 0.544737E+00 ( 0.345526E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 247 - error(before)= 0.539414E+00 ( 0.346059E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 248 - error(before)= 0.545969E+00 ( 0.345403E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 249 - error(before)= 0.544767E+00 ( 0.345523E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 250 - error(before)= 0.547909E+00 ( 0.345209E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 251 - error(before)= 0.544913E+00 ( 0.345509E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 252 - error(before)= 0.546160E+00 ( 0.345384E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 253 - error(before)= 0.547113E+00 ( 0.345289E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 254 - error(before)= 0.537678E+00 ( 0.346232E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 255 - error(before)= 0.545938E+00 ( 0.345406E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 256 - error(before)= 0.548947E+00 ( 0.345105E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 257 - error(before)= 0.548677E+00 ( 0.345132E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 258 - error(before)= 0.544281E+00 ( 0.345572E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 259 - error(before)= 0.552206E+00 ( 0.344779E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 260 - error(before)= 0.546608E+00 ( 0.345339E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 261 - error(before)= 0.554041E+00 ( 0.344596E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 262 - error(before)= 0.537437E+00 ( 0.346256E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 263 - error(before)= 0.541778E+00 ( 0.345822E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 264 - error(before)= 0.552363E+00 ( 0.344764E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 265 - error(before)= 0.544225E+00 ( 0.345578E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 266 - error(before)= 0.544310E+00 ( 0.345569E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 267 - error(before)= 0.547114E+00 ( 0.345289E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 268 - error(before)= 0.548263E+00 ( 0.345174E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 269 - error(before)= 0.545090E+00 ( 0.345491E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 270 - error(before)= 0.546937E+00 ( 0.345306E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 271 - error(before)= 0.551190E+00 ( 0.344881E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 272 - error(before)= 0.544857E+00 ( 0.345514E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 273 - error(before)= 0.544278E+00 ( 0.345572E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 274 - error(before)= 0.542022E+00 ( 0.345798E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 275 - error(before)= 0.542504E+00 ( 0.345750E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 276 - error(before)= 0.542143E+00 ( 0.345786E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 277 - error(before)= 0.543338E+00 ( 0.345666E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 278 - error(before)= 0.542311E+00 ( 0.345769E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 279 - error(before)= 0.544377E+00 ( 0.345562E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 280 - error(before)= 0.547512E+00 ( 0.345249E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 281 - error(before)= 0.551814E+00 ( 0.344819E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 282 - error(before)= 0.544934E+00 ( 0.345507E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 283 - error(before)= 0.543279E+00 ( 0.345672E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 284 - error(before)= 0.546705E+00 ( 0.345329E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 285 - error(before)= 0.548127E+00 ( 0.345187E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 286 - error(before)= 0.541464E+00 ( 0.345854E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 287 - error(before)= 0.542585E+00 ( 0.345742E+01) - error(after)= 0.399680E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 288 - error(before)= 0.541614E+00 ( 0.345839E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 289 - error(before)= 0.543702E+00 ( 0.345630E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 290 - error(before)= 0.542767E+00 ( 0.345723E+01) - error(after)= 0.222045E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 291 - error(before)= 0.547108E+00 ( 0.345289E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 292 - error(before)= 0.547805E+00 ( 0.345220E+01) - error(after)= 0.222045E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 293 - error(before)= 0.540727E+00 ( 0.345927E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 294 - error(before)= 0.544413E+00 ( 0.345559E+01) - error(after)= 0.133227E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 295 - error(before)= 0.540980E+00 ( 0.345902E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 296 - error(before)= 0.549151E+00 ( 0.345085E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 297 - error(before)= 0.545025E+00 ( 0.345498E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 298 - error(before)= 0.544485E+00 ( 0.345551E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 299 - error(before)= 0.536548E+00 ( 0.346345E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 300 - error(before)= 0.538069E+00 ( 0.346193E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 301 - error(before)= 0.545239E+00 ( 0.345476E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 302 - error(before)= 0.543924E+00 ( 0.345608E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 303 - error(before)= 0.548564E+00 ( 0.345144E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 304 - error(before)= 0.549550E+00 ( 0.345045E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 305 - error(before)= 0.547582E+00 ( 0.345242E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 306 - error(before)= 0.542744E+00 ( 0.345726E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 307 - error(before)= 0.543983E+00 ( 0.345602E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 308 - error(before)= 0.542938E+00 ( 0.345706E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 309 - error(before)= 0.545955E+00 ( 0.345405E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 310 - error(before)= 0.545857E+00 ( 0.345414E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 311 - error(before)= 0.546804E+00 ( 0.345320E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 312 - error(before)= 0.543891E+00 ( 0.345611E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 313 - error(before)= 0.544666E+00 ( 0.345533E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 314 - error(before)= 0.539891E+00 ( 0.346011E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 315 - error(before)= 0.545259E+00 ( 0.345474E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 316 - error(before)= 0.543831E+00 ( 0.345617E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 317 - error(before)= 0.544453E+00 ( 0.345555E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 318 - error(before)= 0.559806E+00 ( 0.344019E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 319 - error(before)= 0.540550E+00 ( 0.345945E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 320 - error(before)= 0.547024E+00 ( 0.345298E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 321 - error(before)= 0.546396E+00 ( 0.345360E+01) - error(after)= 0.666134E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 322 - error(before)= 0.535988E+00 ( 0.346401E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 323 - error(before)= 0.546372E+00 ( 0.345363E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 324 - error(before)= 0.540655E+00 ( 0.345934E+01) - error(after)= 0.532907E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 325 - error(before)= 0.543688E+00 ( 0.345631E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 326 - error(before)= 0.549074E+00 ( 0.345093E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 327 - error(before)= 0.546788E+00 ( 0.345321E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 328 - error(before)= 0.544640E+00 ( 0.345536E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 329 - error(before)= 0.545190E+00 ( 0.345481E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 330 - error(before)= 0.540046E+00 ( 0.345995E+01) - error(after)= 0.310862E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 331 - error(before)= 0.554458E+00 ( 0.344554E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 332 - error(before)= 0.539110E+00 ( 0.346089E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 333 - error(before)= 0.547988E+00 ( 0.345201E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 334 - error(before)= 0.539238E+00 ( 0.346076E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 335 - error(before)= 0.542631E+00 ( 0.345737E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 336 - error(before)= 0.539092E+00 ( 0.346091E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 337 - error(before)= 0.547448E+00 ( 0.345255E+01) - error(after)= 0.444089E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 338 - error(before)= 0.544342E+00 ( 0.345566E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 339 - error(before)= 0.542946E+00 ( 0.345705E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 340 - error(before)= 0.548964E+00 ( 0.345104E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 341 - error(before)= 0.547432E+00 ( 0.345257E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 342 - error(before)= 0.548339E+00 ( 0.345166E+01) - error(after)= 0.799361E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 343 - error(before)= 0.551035E+00 ( 0.344897E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 344 - error(before)= 0.546686E+00 ( 0.345331E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 345 - error(before)= 0.550349E+00 ( 0.344965E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 346 - error(before)= 0.545356E+00 ( 0.345464E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 347 - error(before)= 0.545979E+00 ( 0.345402E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 348 - error(before)= 0.539505E+00 ( 0.346050E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 349 - error(before)= 0.546651E+00 ( 0.345335E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 350 - error(before)= 0.542859E+00 ( 0.345714E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 351 - error(before)= 0.546256E+00 ( 0.345374E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 352 - error(before)= 0.545379E+00 ( 0.345462E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 353 - error(before)= 0.544904E+00 ( 0.345510E+01) - error(after)= 0.000000E+00 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 354 - error(before)= 0.539446E+00 ( 0.346055E+01) - error(after)= 0.710543E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 355 - error(before)= 0.549948E+00 ( 0.345005E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 356 - error(before)= 0.544463E+00 ( 0.345554E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 357 - error(before)= 0.546882E+00 ( 0.345312E+01) - error(after)= 0.266454E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 358 - error(before)= 0.548290E+00 ( 0.345171E+01) - error(after)= 0.177636E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 359 - error(before)= 0.545422E+00 ( 0.345458E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 360 - error(before)= 0.546301E+00 ( 0.345370E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 361 - error(before)= 0.548766E+00 ( 0.345123E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 362 - error(before)= 0.544706E+00 ( 0.345529E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 363 - error(before)= 0.537844E+00 ( 0.346216E+01) - error(after)= 0.355271E-14 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 364 - error(before)= 0.548219E+00 ( 0.345178E+01) - error(after)= 0.888178E-15 ( 0.400000E+01) Warning - Orthogonalization performed, spin,zone: 1 365 - error(before)= 0.548458E+00 ( 0.345154E+01) - error(after)= 0.444089E-14 ( 0.400000E+01) number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 2 number of electrons: spin up= 4.00 spin down= 4.00 (fourier space) number of orbitals: spin up= 4 spin down= 4 (fourier space) supercell: lattice: a1=< 4.091 2.362 0.000 > a2=< 0.000 4.724 0.000 > a3=< 1.364 2.362 3.857 > reciprocal: b1=< 1.536 0.000 -0.543 > b2=< -0.768 1.330 -0.543 > b3=< 0.000 0.000 1.629 > lattice: a= 4.724 b= 4.724 c= 4.724 alpha= 60.000 beta= 60.000 gamma= 60.000 volume : 74.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.79174723 brillouin zone: number of zone points: 365 number of k-points is very large computational grids: density cutoff= 70.000 fft= 16x 16x 16( 1875 waves 1875 per task) wavefnc cutoff= 35.000 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 ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Sat Sep 11 17:12:49 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 steepest descent iterations performed 10 -0.9522562823E+01 -0.28563E+00 0.42391E+00 - 10 steepest descent iterations performed 20 -0.1114371623E+02 -0.53605E-01 0.68592E-01 - 10 steepest descent iterations performed 30 -0.1135262237E+02 -0.60108E-02 0.15333E-02 40 -0.1139167446E+02 -0.16478E-02 0.31754E-03 50 -0.1140166825E+02 -0.38286E-03 0.21517E-04 60 -0.1140417413E+02 -0.19849E-03 0.10456E-04 70 -0.1140546682E+02 -0.54333E-04 0.79099E-06 80 -0.1140575608E+02 -0.16997E-04 0.20883E-06 90 -0.1140584023E+02 -0.36686E-05 0.55823E-07 100 -0.1140585954E+02 -0.10124E-05 0.99582E-08 110 -0.1140586440E+02 -0.23555E-06 0.13805E-08 120 -0.1140586541E+02 -0.92396E-07 0.78653E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sat Sep 11 17:14:11 2010 <<< ============= summary of results ================= number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1140586541E+02 ( -0.57029E+01/ion) total orbital energy: 0.1358995086E+01 ( 0.33975E+00/electron) hartree energy : 0.9538798029E+00 ( 0.23847E+00/electron) exc-corr energy : -0.3584902281E+01 ( -0.89623E+00/electron) ion-ion energy : -0.1290021160E+02 ( -0.64501E+01/ion) K.S. kinetic energy : 0.8229313535E+01 ( 0.20573E+01/electron) K.S. V_l energy : -0.1214258586E+03 ( -0.30356E+02/electron) K.S. V_nl energy : -0.9709310136E-01 ( -0.24273E-01/electron) K.S. V_Hart energy : 0.1907759606E+01 ( 0.47694E+00/electron) K.S. V_xc energy : -0.4674133197E+01 ( -0.11685E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1510324339E+02 orbital energies not printed - number of k-points is very large Total BAND energy : -0.1140586541E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 output psi filename:./perm6/diamondfcc.movecs == Timing == cputime in seconds prologue : 0.106803E+02 main loop : 0.817177E+02 epilogue : 0.234609E+01 total : 0.947440E+02 cputime/step: 0.277009E+00 ( 295 evalulations, 117 linesearches) Time spent doing total step FFTs : 0.161133E+01 0.546214E-02 dot products : 0.162533E+02 0.550959E-01 geodesic : 0.192573E+02 0.652791E-01 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 : 0.176463E+01 0.598178E-02 local pseudopotentials : 0.242949E-03 0.823554E-06 non-local pseudopotentials : 0.434553E+01 0.147306E-01 hartree potentials : 0.745065E-01 0.252564E-03 ion-ion interaction : 0.193944E-01 0.657437E-04 structure factors : 0.235671E+00 0.798885E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.400655E+01 0.135815E-01 queue fft : 0.370426E+02 0.125568E+00 queue fft (serial) : 0.213993E+02 0.725401E-01 queue fft (message passing): 0.138759E+02 0.470368E-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 Sat Sep 11 17:14:13 2010 <<< Task times cpu: 79.7s wall: 94.7s NWChem Input Module ------------------- >>>> BAND parallel Module - band_structure <<<< **************************************************** * * * NWPW Band Structure Calculation * * * * version #2.00 1/20/07 * * * * Developed by Eric J. Bylaska * * and Patrick Nichols * * * **************************************************** >>> JOB STARTED AT Sat Sep 11 17:14:14 2010 <<< ================ input data ======================== input psi filename:./perm6/diamondfcc.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : hilbert options: boundary conditions = periodic (version3) exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0 lmax=2 pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0 initial position of ions: 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass= 12.000 2 C ( 1.36379 2.36216 0.96435 ) - atomic mass= 12.000 G.C. ( 0.68190 1.18108 0.48217 ) C.O.M. ( 0.68190 1.18108 0.48217 ) number of electrons: spin up= 4 spin down= 4 (fourier space) supercell: lattice: a1=< 4.091 2.362 0.000 > a2=< 0.000 4.724 0.000 > a3=< 1.364 2.362 3.857 > reciprocal: b1=< 1.536 0.000 -0.543 > b2=< -0.768 1.330 -0.543 > b3=< 0.000 0.000 1.629 > volume : 74.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.79174723 brillouin zone: number of zone points: 365 number of k-points is very large computational grids: density cutoff= 70.000 fft= 16x 16x 16( 1875 waves 1875 per task) wavefnc cutoff= 35.000 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) ============= summary of results ================= total energy : -0.1140586541E+02 ( -0.57029E+01/ion) total orbital energy: 0.1358995086E+01 ( 0.33975E+00/electron) hartree energy : 0.9538798029E+00 ( 0.23847E+00/electron) exc-corr energy : -0.3584902281E+01 ( -0.89623E+00/electron) ion-ion energy : -0.1290021160E+02 ( -0.64501E+01/ion) K.S. kinetic energy : 0.8229313535E+01 ( 0.20573E+01/electron) K.S. V_l energy : -0.1214258586E+03 ( -0.30356E+02/electron) K.S. V_nl energy : -0.9709310136E-01 ( -0.24273E-01/electron) K.S. V_Hart energy : 0.1907759606E+01 ( 0.47694E+00/electron) K.S. V_xc energy : -0.4674133197E+01 ( -0.11685E+01/electron) K.S. V_nlso energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1510324339E+02 orbital energies not printed - number of k-points is very large Total BAND energy : -0.1140586541E+02 Self-Consistent Potential Generated output psi filename:./perm6/diamondfcc.movecs band structure calculation == Optimizing Brillouin Zone Point: 1 == == Optimizing Brillouin Zone Point: 2 == == Optimizing Brillouin Zone Point: 3 == == Optimizing Brillouin Zone Point: 4 == Brillioun Zone Points do not match! NB = 365 not equal 4 pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp random planewave guess, initial psi: diamondfcc.bmovecs - spin, nalpha, nbeta: 1 20 0 input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.241667E+01 ( 0.175833E+02) - error(after)= 0.106581E-13 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.241398E+01 ( 0.175860E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.242920E+01 ( 0.175708E+02) - error(after)= 0.106581E-13 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.242034E+01 ( 0.175797E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1 pathlength= 0.000000 k =< 0.500 0.500 0.500> . =< 0.384 0.665 0.271> orbital energies: 0.2652500E+01 ( 72.179eV) 0.2652500E+01 ( 72.179eV) 0.2574882E+01 ( 70.067eV) 0.2513174E+01 ( 68.387eV) 0.2513174E+01 ( 68.387eV) 0.2217910E+01 ( 60.353eV) 0.1774516E+01 ( 48.287eV) 0.1774516E+01 ( 48.287eV) 0.1475741E+01 ( 40.157eV) 0.1475741E+01 ( 40.157eV) 0.1409173E+01 ( 38.346eV) 0.1323645E+01 ( 36.018eV) 0.1089991E+01 ( 29.660eV) 0.8426036E+00 ( 22.929eV) 0.8187276E+00 ( 22.279eV) 0.8187269E+00 ( 22.279eV) 0.3972940E+00 ( 10.811eV) 0.3972936E+00 ( 10.811eV) 0.5135955E-02 ( 0.140eV) -0.7665669E-01 ( -2.086eV) Brillouin zone point: 2 pathlength= 0.047908 k =< 0.471 0.471 0.471> . =< 0.361 0.626 0.256> orbital energies: 0.2670343E+01 ( 72.664eV) 0.2670342E+01 ( 72.664eV) 0.2578076E+01 ( 70.154eV) 0.2481356E+01 ( 67.522eV) 0.2481356E+01 ( 67.522eV) 0.2212057E+01 ( 60.194eV) 0.1783541E+01 ( 48.533eV) 0.1783541E+01 ( 48.533eV) 0.1469537E+01 ( 39.988eV) 0.1469537E+01 ( 39.988eV) 0.1412389E+01 ( 38.433eV) 0.1320842E+01 ( 35.942eV) 0.1089693E+01 ( 29.652eV) 0.8422492E+00 ( 22.919eV) 0.8186556E+00 ( 22.277eV) 0.8186552E+00 ( 22.277eV) 0.3978839E+00 ( 10.827eV) 0.3978835E+00 ( 10.827eV) 0.1521798E-01 ( 0.414eV) -0.8527159E-01 ( -2.320eV) Brillouin zone point: 3 pathlength= 0.095816 k =< 0.441 0.441 0.441> . =< 0.339 0.587 0.240> orbital energies: 0.2688191E+01 ( 73.150eV) 0.2688191E+01 ( 73.150eV) 0.2576374E+01 ( 70.107eV) 0.2418061E+01 ( 65.799eV) 0.2418061E+01 ( 65.799eV) 0.2196679E+01 ( 59.775eV) 0.1808390E+01 ( 49.209eV) 0.1808390E+01 ( 49.209eV) 0.1453136E+01 ( 39.542eV) 0.1453135E+01 ( 39.542eV) 0.1420354E+01 ( 38.650eV) 0.1313831E+01 ( 35.751eV) 0.1088540E+01 ( 29.621eV) 0.8411736E+00 ( 22.890eV) 0.8183913E+00 ( 22.270eV) 0.8183907E+00 ( 22.270eV) 0.3996837E+00 ( 10.876eV) 0.3996833E+00 ( 10.876eV) 0.3834510E-01 ( 1.043eV) -0.1040859E+00 ( -2.832eV) Brillouin zone point: 4 pathlength= 0.143724 k =< 0.412 0.412 0.412> . =< 0.316 0.548 0.224> orbital energies: 0.2694562E+01 ( 73.323eV) 0.2694562E+01 ( 73.323eV) 0.2543876E+01 ( 69.223eV) 0.2347270E+01 ( 63.873eV) 0.2347270E+01 ( 63.873eV) 0.2176667E+01 ( 59.231eV) 0.1844463E+01 ( 50.191eV) 0.1844463E+01 ( 50.191eV) 0.1431090E+01 ( 38.942eV) 0.1431002E+01 ( 38.940eV) 0.1430258E+01 ( 38.920eV) 0.1305310E+01 ( 35.520eV) 0.1086431E+01 ( 29.564eV) 0.8393253E+00 ( 22.839eV) 0.8176989E+00 ( 22.251eV) 0.8176985E+00 ( 22.251eV) 0.4024935E+00 ( 10.952eV) 0.4024931E+00 ( 10.952eV) 0.6712157E-01 ( 1.826eV) -0.1256859E+00 ( -3.420eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 5 == == Optimizing Brillouin Zone Point: 6 == == Optimizing Brillouin Zone Point: 7 == == Optimizing Brillouin Zone Point: 8 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.266330E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.162533E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 5 pathlength= 0.191632 k =< 0.382 0.382 0.382> . =< 0.294 0.509 0.208> orbital energies: 0.2697240E+01 ( 73.396eV) 0.2697240E+01 ( 73.396eV) 0.2482507E+01 ( 67.553eV) 0.2275162E+01 ( 61.911eV) 0.2275162E+01 ( 61.911eV) 0.2156775E+01 ( 58.689eV) 0.1887639E+01 ( 51.366eV) 0.1887639E+01 ( 51.366eV) 0.1439609E+01 ( 39.174eV) 0.1407537E+01 ( 38.301eV) 0.1407537E+01 ( 38.301eV) 0.1297242E+01 ( 35.300eV) 0.1083137E+01 ( 29.474eV) 0.8366695E+00 ( 22.767eV) 0.8163972E+00 ( 22.215eV) 0.8163967E+00 ( 22.215eV) 0.4064146E+00 ( 11.059eV) 0.4064146E+00 ( 11.059eV) 0.9879358E-01 ( 2.688eV) -0.1473810E+00 ( -4.010eV) Brillouin zone point: 6 pathlength= 0.239540 k =< 0.353 0.353 0.353> . =< 0.271 0.469 0.192> orbital energies: 0.2699696E+01 ( 73.463eV) 0.2699695E+01 ( 73.463eV) 0.2411016E+01 ( 65.608eV) 0.2203763E+01 ( 59.968eV) 0.2203763E+01 ( 59.968eV) 0.2140566E+01 ( 58.248eV) 0.1934881E+01 ( 52.651eV) 0.1934881E+01 ( 52.651eV) 0.1447178E+01 ( 39.380eV) 0.1385304E+01 ( 37.696eV) 0.1385304E+01 ( 37.696eV) 0.1290646E+01 ( 35.121eV) 0.1078632E+01 ( 29.351eV) 0.8331476E+00 ( 22.671eV) 0.8140823E+00 ( 22.152eV) 0.8140818E+00 ( 22.152eV) 0.4114132E+00 ( 11.195eV) 0.4114131E+00 ( 11.195eV) 0.1323535E+00 ( 3.602eV) -0.1682285E+00 ( -4.578eV) Brillouin zone point: 7 pathlength= 0.287448 k =< 0.324 0.324 0.324> . =< 0.248 0.430 0.176> orbital energies: 0.2703760E+01 ( 73.574eV) 0.2703760E+01 ( 73.574eV) 0.2337890E+01 ( 63.618eV) 0.2134304E+01 ( 58.078eV) 0.2134304E+01 ( 58.078eV) 0.2130326E+01 ( 57.970eV) 0.1983655E+01 ( 53.978eV) 0.1983655E+01 ( 53.978eV) 0.1452163E+01 ( 39.516eV) 0.1366331E+01 ( 37.180eV) 0.1366331E+01 ( 37.180eV) 0.1285808E+01 ( 34.989eV) 0.1072851E+01 ( 29.194eV) 0.8286390E+00 ( 22.549eV) 0.8104405E+00 ( 22.053eV) 0.8104400E+00 ( 22.053eV) 0.4174606E+00 ( 11.360eV) 0.4174605E+00 ( 11.360eV) 0.1673021E+00 ( 4.553eV) -0.1878282E+00 ( -5.111eV) Brillouin zone point: 8 pathlength= 0.335356 k =< 0.294 0.294 0.294> . =< 0.226 0.391 0.160> orbital energies: 0.2710823E+01 ( 73.766eV) 0.2710823E+01 ( 73.766eV) 0.2266249E+01 ( 61.668eV) 0.2127162E+01 ( 57.883eV) 0.2072197E+01 ( 56.388eV) 0.2072197E+01 ( 56.388eV) 0.2027236E+01 ( 55.164eV) 0.2027236E+01 ( 55.164eV) 0.1454670E+01 ( 39.584eV) 0.1351908E+01 ( 36.788eV) 0.1351908E+01 ( 36.788eV) 0.1282400E+01 ( 34.896eV) 0.1065955E+01 ( 29.006eV) 0.8230012E+00 ( 22.395eV) 0.8051119E+00 ( 21.908eV) 0.8051114E+00 ( 21.908eV) 0.4244973E+00 ( 11.551eV) 0.4244973E+00 ( 11.551eV) 0.2032906E+00 ( 5.532eV) -0.2059809E+00 ( -5.605eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 9 == == Optimizing Brillouin Zone Point: 10 == == Optimizing Brillouin Zone Point: 11 == == Optimizing Brillouin Zone Point: 12 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.997517E-05 ( 0.200000E+02) - error(after)= 0.106581E-13 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.174829E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.349887E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.480140E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 9 pathlength= 0.383264 k =< 0.265 0.265 0.265> . =< 0.203 0.352 0.144> orbital energies: 0.2722243E+01 ( 74.077eV) 0.2722243E+01 ( 74.077eV) 0.2198183E+01 ( 59.816eV) 0.2130522E+01 ( 57.975eV) 0.2088087E+01 ( 56.820eV) 0.2088087E+01 ( 56.820eV) 0.1993638E+01 ( 54.250eV) 0.1993638E+01 ( 54.250eV) 0.1455615E+01 ( 39.610eV) 0.1342892E+01 ( 36.542eV) 0.1342892E+01 ( 36.542eV) 0.1279626E+01 ( 34.821eV) 0.1058272E+01 ( 28.797eV) 0.8160241E+00 ( 22.205eV) 0.7978899E+00 ( 21.712eV) 0.7978893E+00 ( 21.712eV) 0.4324476E+00 ( 11.768eV) 0.4324473E+00 ( 11.768eV) 0.2400138E+00 ( 6.531eV) -0.2225591E+00 ( -6.056eV) Brillouin zone point: 10 pathlength= 0.431172 k =< 0.235 0.235 0.235> . =< 0.181 0.313 0.128> orbital energies: 0.2739431E+01 ( 74.544eV) 0.2739431E+01 ( 74.544eV) 0.2153130E+01 ( 58.590eV) 0.2132193E+01 ( 58.020eV) 0.2132192E+01 ( 58.020eV) 0.2121195E+01 ( 57.721eV) 0.1931238E+01 ( 52.552eV) 0.1931238E+01 ( 52.552eV) 0.1456677E+01 ( 39.639eV) 0.1339787E+01 ( 36.458eV) 0.1339787E+01 ( 36.458eV) 0.1276324E+01 ( 34.731eV) 0.1050261E+01 ( 28.579eV) 0.8075849E+00 ( 21.976eV) 0.7887320E+00 ( 21.463eV) 0.7887314E+00 ( 21.463eV) 0.4412317E+00 ( 12.007eV) 0.4412314E+00 ( 12.007eV) 0.2771924E+00 ( 7.543eV) -0.2375191E+00 ( -6.463eV) Brillouin zone point: 11 pathlength= 0.479080 k =< 0.206 0.206 0.206> . =< 0.158 0.274 0.112> orbital energies: 0.2763663E+01 ( 75.204eV) 0.2763663E+01 ( 75.204eV) 0.2173342E+01 ( 59.140eV) 0.2173342E+01 ( 59.140eV) 0.2165357E+01 ( 58.923eV) 0.2064274E+01 ( 56.172eV) 0.1869916E+01 ( 50.883eV) 0.1869915E+01 ( 50.883eV) 0.1459642E+01 ( 39.719eV) 0.1342770E+01 ( 36.539eV) 0.1342769E+01 ( 36.539eV) 0.1271526E+01 ( 34.600eV) 0.1042281E+01 ( 28.362eV) 0.7974922E+00 ( 21.701eV) 0.7778518E+00 ( 21.167eV) 0.7778512E+00 ( 21.167eV) 0.4506982E+00 ( 12.264eV) 0.4506979E+00 ( 12.264eV) 0.3144388E+00 ( 8.556eV) -0.2507839E+00 ( -6.824eV) Brillouin zone point: 12 pathlength= 0.526988 k =< 0.176 0.176 0.176> . =< 0.136 0.235 0.096> orbital energies: 0.2795788E+01 ( 76.078eV) 0.2795788E+01 ( 76.078eV) 0.2209121E+01 ( 60.114eV) 0.2209121E+01 ( 60.114eV) 0.2187000E+01 ( 59.512eV) 0.2006515E+01 ( 54.600eV) 0.1810842E+01 ( 49.276eV) 0.1810841E+01 ( 49.276eV) 0.1465824E+01 ( 39.887eV) 0.1351740E+01 ( 36.783eV) 0.1351740E+01 ( 36.783eV) 0.1264697E+01 ( 34.414eV) 0.1034776E+01 ( 28.158eV) 0.7855051E+00 ( 21.375eV) 0.7656923E+00 ( 20.836eV) 0.7656917E+00 ( 20.836eV) 0.4604939E+00 ( 12.531eV) 0.4604937E+00 ( 12.531eV) 0.3513579E+00 ( 9.561eV) -0.2623427E+00 ( -7.139eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 13 == == Optimizing Brillouin Zone Point: 14 == == Optimizing Brillouin Zone Point: 15 == == Optimizing Brillouin Zone Point: 16 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.368986E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.383536E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.328696E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.207799E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 13 pathlength= 0.574896 k =< 0.147 0.147 0.147> . =< 0.113 0.196 0.080> orbital energies: 0.2836015E+01 ( 77.173eV) 0.2836015E+01 ( 77.173eV) 0.2238642E+01 ( 60.917eV) 0.2238642E+01 ( 60.917eV) 0.2211790E+01 ( 60.186eV) 0.1952850E+01 ( 53.140eV) 0.1754344E+01 ( 47.739eV) 0.1754344E+01 ( 47.738eV) 0.1475687E+01 ( 40.156eV) 0.1366417E+01 ( 37.182eV) 0.1366417E+01 ( 37.182eV) 0.1256187E+01 ( 34.183eV) 0.1027923E+01 ( 27.971eV) 0.7718203E+00 ( 21.002eV) 0.7528602E+00 ( 20.487eV) 0.7528596E+00 ( 20.487eV) 0.4703710E+00 ( 12.800eV) 0.4703707E+00 ( 12.800eV) 0.3871283E+00 ( 10.534eV) -0.2721618E+00 ( -7.406eV) Brillouin zone point: 14 pathlength= 0.622804 k =< 0.118 0.118 0.118> . =< 0.090 0.156 0.064> orbital energies: 0.2883327E+01 ( 78.460eV) 0.2883327E+01 ( 78.460eV) 0.2261723E+01 ( 61.545eV) 0.2261723E+01 ( 61.545eV) 0.2237429E+01 ( 60.884eV) 0.1904487E+01 ( 51.824eV) 0.1700636E+01 ( 46.277eV) 0.1700636E+01 ( 46.277eV) 0.1488722E+01 ( 40.511eV) 0.1386404E+01 ( 37.726eV) 0.1386404E+01 ( 37.726eV) 0.1246993E+01 ( 33.933eV) 0.1022127E+01 ( 27.814eV) 0.7567028E+00 ( 20.591eV) 0.7402433E+00 ( 20.143eV) 0.7402427E+00 ( 20.143eV) 0.4799372E+00 ( 13.060eV) 0.4799369E+00 ( 13.060eV) 0.4212309E+00 ( 11.462eV) -0.2802119E+00 ( -7.625eV) Brillouin zone point: 15 pathlength= 0.670712 k =< 0.088 0.088 0.088> . =< 0.068 0.117 0.048> orbital energies: 0.2934830E+01 ( 79.861eV) 0.2934830E+01 ( 79.861eV) 0.2278791E+01 ( 62.010eV) 0.2278791E+01 ( 62.010eV) 0.2261369E+01 ( 61.535eV) 0.1862671E+01 ( 50.686eV) 0.1649931E+01 ( 44.897eV) 0.1649931E+01 ( 44.897eV) 0.1503491E+01 ( 40.912eV) 0.1411219E+01 ( 38.402eV) 0.1411219E+01 ( 38.402eV) 0.1238296E+01 ( 33.696eV) 0.1017486E+01 ( 27.687eV) 0.7409981E+00 ( 20.164eV) 0.7288224E+00 ( 19.832eV) 0.7288218E+00 ( 19.832eV) 0.4885941E+00 ( 13.295eV) 0.4885938E+00 ( 13.295eV) 0.4520457E+00 ( 12.301eV) -0.2864841E+00 ( -7.796eV) Brillouin zone point: 16 pathlength= 0.718619 k =< 0.059 0.059 0.059> . =< 0.045 0.078 0.032> orbital energies: 0.2983913E+01 ( 81.197eV) 0.2983913E+01 ( 81.197eV) 0.2290245E+01 ( 62.321eV) 0.2290245E+01 ( 62.321eV) 0.2281117E+01 ( 62.073eV) 0.1829344E+01 ( 49.779eV) 0.1602591E+01 ( 43.609eV) 0.1602591E+01 ( 43.609eV) 0.1517782E+01 ( 41.301eV) 0.1440260E+01 ( 39.192eV) 0.1440260E+01 ( 39.192eV) 0.1231228E+01 ( 33.504eV) 0.1014133E+01 ( 27.596eV) 0.7263529E+00 ( 19.765eV) 0.7195228E+00 ( 19.579eV) 0.7195222E+00 ( 19.579eV) 0.4956330E+00 ( 13.487eV) 0.4956327E+00 ( 13.487eV) 0.4777726E+00 ( 13.001eV) -0.2909766E+00 ( -7.918eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 17 == == Optimizing Brillouin Zone Point: 18 == == Optimizing Brillouin Zone Point: 19 == == Optimizing Brillouin Zone Point: 20 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.334283E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.250681E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.853346E-05 ( 0.200000E+02) - error(after)= 0.106581E-13 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.417269E-05 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 17 pathlength= 0.766527 k =< 0.029 0.029 0.029> . =< 0.023 0.039 0.016> orbital energies: 0.3018616E+01 ( 82.141eV) 0.3018616E+01 ( 82.141eV) 0.2296876E+01 ( 62.502eV) 0.2296876E+01 ( 62.502eV) 0.2294379E+01 ( 62.434eV) 0.1807260E+01 ( 49.178eV) 0.1559714E+01 ( 42.442eV) 0.1559714E+01 ( 42.442eV) 0.1528561E+01 ( 41.595eV) 0.1472238E+01 ( 40.062eV) 0.1472238E+01 ( 40.062eV) 0.1226657E+01 ( 33.379eV) 0.1012112E+01 ( 27.541eV) 0.7154606E+00 ( 19.469eV) 0.7134405E+00 ( 19.414eV) 0.7134398E+00 ( 19.414eV) 0.5002859E+00 ( 13.614eV) 0.5002856E+00 ( 13.614eV) 0.4954804E+00 ( 13.483eV) -0.2936666E+00 ( -7.991eV) Brillouin zone point: 18 pathlength= 0.814435 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.3030209E+01 ( 82.457eV) 0.3030209E+01 ( 82.457eV) 0.2299015E+01 ( 62.560eV) 0.2299015E+01 ( 62.560eV) 0.2298992E+01 ( 62.559eV) 0.1799425E+01 ( 48.965eV) 0.1532647E+01 ( 41.706eV) 0.1532647E+01 ( 41.706eV) 0.1532646E+01 ( 41.706eV) 0.1495686E+01 ( 40.700eV) 0.1495686E+01 ( 40.700eV) 0.1225070E+01 ( 33.336eV) 0.1011437E+01 ( 27.523eV) 0.7113041E+00 ( 19.356eV) 0.7113034E+00 ( 19.356eV) 0.7112950E+00 ( 19.355eV) 0.5019198E+00 ( 13.658eV) 0.5019195E+00 ( 13.658eV) 0.5019087E+00 ( 13.658eV) -0.2945668E+00 ( -8.016eV) Brillouin zone point: 19 pathlength= 0.881609 k =< 0.036 0.000 0.036> . =< 0.055 0.000 0.039> orbital energies: 0.3015672E+01 ( 82.061eV) 0.3015670E+01 ( 82.061eV) 0.2295163E+01 ( 62.455eV) 0.2292130E+01 ( 62.373eV) 0.2292128E+01 ( 62.372eV) 0.1815486E+01 ( 49.402eV) 0.1589075E+01 ( 43.241eV) 0.1536799E+01 ( 41.819eV) 0.1536798E+01 ( 41.819eV) 0.1497918E+01 ( 40.761eV) 0.1434325E+01 ( 39.030eV) 0.1228185E+01 ( 33.421eV) 0.1012640E+01 ( 27.556eV) 0.7201313E+00 ( 19.596eV) 0.7201154E+00 ( 19.595eV) 0.7099164E+00 ( 19.318eV) 0.4977376E+00 ( 13.544eV) 0.4946248E+00 ( 13.460eV) 0.4946176E+00 ( 13.459eV) -0.2928030E+00 ( -7.968eV) Brillouin zone point: 20 pathlength= 0.948782 k =< 0.071 0.000 0.071> . =< 0.110 0.000 0.078> orbital energies: 0.2985511E+01 ( 81.241eV) 0.2985509E+01 ( 81.240eV) 0.2284774E+01 ( 62.172eV) 0.2271815E+01 ( 61.820eV) 0.2271800E+01 ( 61.819eV) 0.1866001E+01 ( 50.777eV) 0.1645158E+01 ( 44.767eV) 0.1549229E+01 ( 42.157eV) 0.1549228E+01 ( 42.157eV) 0.1504614E+01 ( 40.943eV) 0.1362246E+01 ( 37.069eV) 0.1237271E+01 ( 33.668eV) 0.1014737E+01 ( 27.613eV) 0.7435034E+00 ( 20.232eV) 0.7434969E+00 ( 20.232eV) 0.7060865E+00 ( 19.214eV) 0.4855370E+00 ( 13.212eV) 0.4758183E+00 ( 12.948eV) 0.4758119E+00 ( 12.948eV) -0.2875064E+00 ( -7.824eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 21 == == Optimizing Brillouin Zone Point: 22 == == Optimizing Brillouin Zone Point: 23 == == Optimizing Brillouin Zone Point: 24 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.103029E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.247762E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.449102E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 21 pathlength= 1.015956 k =< 0.107 0.000 0.107> . =< 0.165 0.000 0.116> orbital energies: 0.2956661E+01 ( 80.455eV) 0.2882116E+01 ( 78.427eV) 0.2269642E+01 ( 61.761eV) 0.2239369E+01 ( 60.937eV) 0.2239355E+01 ( 60.936eV) 0.1947992E+01 ( 53.008eV) 0.1685341E+01 ( 45.861eV) 0.1569841E+01 ( 42.718eV) 0.1569840E+01 ( 42.718eV) 0.1515774E+01 ( 41.247eV) 0.1301654E+01 ( 35.420eV) 0.1251580E+01 ( 34.057eV) 0.1013043E+01 ( 27.567eV) 0.7759365E+00 ( 21.114eV) 0.7759295E+00 ( 21.114eV) 0.7002811E+00 ( 19.056eV) 0.4661760E+00 ( 12.685eV) 0.4509789E+00 ( 12.272eV) 0.4509721E+00 ( 12.272eV) -0.2786850E+00 ( -7.583eV) Brillouin zone point: 22 pathlength= 1.083129 k =< 0.143 0.000 0.143> . =< 0.219 0.000 0.155> orbital energies: 0.2936149E+01 ( 79.897eV) 0.2936145E+01 ( 79.897eV) 0.2252222E+01 ( 61.287eV) 0.2196814E+01 ( 59.779eV) 0.2196803E+01 ( 59.779eV) 0.2050266E+01 ( 55.791eV) 0.1718356E+01 ( 46.759eV) 0.1598430E+01 ( 43.496eV) 0.1598429E+01 ( 43.496eV) 0.1531398E+01 ( 41.672eV) 0.1269897E+01 ( 34.556eV) 0.1260713E+01 ( 34.306eV) 0.1000402E+01 ( 27.223eV) 0.8133847E+00 ( 22.133eV) 0.8133771E+00 ( 22.133eV) 0.6930856E+00 ( 18.860eV) 0.4407662E+00 ( 11.994eV) 0.4240233E+00 ( 11.538eV) 0.4240182E+00 ( 11.538eV) -0.2663831E+00 ( -7.249eV) Brillouin zone point: 23 pathlength= 1.150303 k =< 0.179 0.000 0.179> . =< 0.274 0.000 0.194> orbital energies: 0.2925455E+01 ( 79.606eV) 0.2925450E+01 ( 79.606eV) 0.2235617E+01 ( 60.835eV) 0.2163980E+01 ( 58.885eV) 0.2147164E+01 ( 58.428eV) 0.2147154E+01 ( 58.427eV) 0.1751762E+01 ( 47.668eV) 0.1634576E+01 ( 44.479eV) 0.1634576E+01 ( 44.479eV) 0.1551483E+01 ( 42.218eV) 0.1290924E+01 ( 35.128eV) 0.1243421E+01 ( 33.835eV) 0.9724506E+00 ( 26.462eV) 0.8534547E+00 ( 23.224eV) 0.8534466E+00 ( 23.224eV) 0.6854163E+00 ( 18.651eV) 0.4102636E+00 ( 11.164eV) 0.3971722E+00 ( 10.808eV) 0.3971660E+00 ( 10.808eV) -0.2506108E+00 ( -6.820eV) Brillouin zone point: 24 pathlength= 1.217476 k =< 0.214 0.000 0.214> . =< 0.329 0.000 0.233> orbital energies: 0.2923668E+01 ( 79.558eV) 0.2923662E+01 ( 79.558eV) 0.2284041E+01 ( 62.152eV) 0.2222242E+01 ( 60.471eV) 0.2093933E+01 ( 56.979eV) 0.2093925E+01 ( 56.979eV) 0.1789441E+01 ( 48.694eV) 0.1677420E+01 ( 45.645eV) 0.1677420E+01 ( 45.645eV) 0.1576029E+01 ( 42.886eV) 0.1313003E+01 ( 35.729eV) 0.1245304E+01 ( 33.887eV) 0.9330145E+00 ( 25.389eV) 0.8947851E+00 ( 24.349eV) 0.8947764E+00 ( 24.348eV) 0.6778464E+00 ( 18.445eV) 0.3756753E+00 ( 10.223eV) 0.3716399E+00 ( 10.113eV) 0.3716338E+00 ( 10.113eV) -0.2314380E+00 ( -6.298eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 25 == == Optimizing Brillouin Zone Point: 26 == == Optimizing Brillouin Zone Point: 27 == == Optimizing Brillouin Zone Point: 28 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.499516E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.503274E-04 ( 0.199999E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.354599E-04 ( 0.200000E+02) - error(after)= 0.106581E-13 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.255271E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 25 pathlength= 1.284650 k =< 0.250 0.000 0.250> . =< 0.384 0.000 0.271> orbital energies: 0.2928121E+01 ( 79.679eV) 0.2476757E+01 ( 67.397eV) 0.2406189E+01 ( 65.476eV) 0.2214530E+01 ( 60.261eV) 0.2041640E+01 ( 55.556eV) 0.2041633E+01 ( 55.556eV) 0.1833325E+01 ( 49.888eV) 0.1724983E+01 ( 46.940eV) 0.1724982E+01 ( 46.940eV) 0.1605033E+01 ( 43.676eV) 0.1334567E+01 ( 36.316eV) 0.1258264E+01 ( 34.239eV) 0.9362662E+00 ( 25.477eV) 0.9362573E+00 ( 25.477eV) 0.8893056E+00 ( 24.199eV) 0.6710598E+00 ( 18.261eV) 0.3482026E+00 ( 9.475eV) 0.3481965E+00 ( 9.475eV) 0.3376234E+00 ( 9.187eV) -0.2089155E+00 ( -5.685eV) Brillouin zone point: 26 pathlength= 1.351823 k =< 0.286 0.000 0.286> . =< 0.439 0.000 0.310> orbital energies: 0.2928522E+01 ( 79.690eV) 0.2523686E+01 ( 68.674eV) 0.2385931E+01 ( 64.925eV) 0.2214506E+01 ( 60.260eV) 0.1997886E+01 ( 54.366eV) 0.1997882E+01 ( 54.366eV) 0.1884400E+01 ( 51.278eV) 0.1771843E+01 ( 48.215eV) 0.1771841E+01 ( 48.215eV) 0.1638493E+01 ( 44.586eV) 0.1353935E+01 ( 36.843eV) 0.1276278E+01 ( 34.730eV) 0.9771137E+00 ( 26.589eV) 0.9771040E+00 ( 26.589eV) 0.8465068E+00 ( 23.035eV) 0.6655653E+00 ( 18.111eV) 0.3273023E+00 ( 8.906eV) 0.3272966E+00 ( 8.906eV) 0.2968206E+00 ( 8.077eV) -0.1831331E+00 ( -4.983eV) Brillouin zone point: 27 pathlength= 1.418997 k =< 0.321 0.000 0.321> . =< 0.494 0.000 0.349> orbital energies: 0.2873016E+01 ( 78.179eV) 0.2619790E+01 ( 71.289eV) 0.2299435E+01 ( 62.571eV) 0.2223739E+01 ( 60.511eV) 0.1980268E+01 ( 53.886eV) 0.1980268E+01 ( 53.886eV) 0.1943084E+01 ( 52.874eV) 0.1802261E+01 ( 49.042eV) 0.1802257E+01 ( 49.042eV) 0.1676406E+01 ( 45.618eV) 0.1369662E+01 ( 37.271eV) 0.1295949E+01 ( 35.265eV) 0.1016376E+01 ( 27.657eV) 0.1016365E+01 ( 27.657eV) 0.8072854E+00 ( 21.968eV) 0.6618392E+00 ( 18.010eV) 0.3092383E+00 ( 8.415eV) 0.3092327E+00 ( 8.415eV) 0.2539188E+00 ( 6.910eV) -0.1541980E+00 ( -4.196eV) Brillouin zone point: 28 pathlength= 1.486170 k =< 0.357 0.000 0.357> . =< 0.548 0.000 0.388> orbital energies: 0.2771553E+01 ( 75.418eV) 0.2659234E+01 ( 72.362eV) 0.2243142E+01 ( 61.039eV) 0.2217295E+01 ( 60.336eV) 0.2009812E+01 ( 54.690eV) 0.2009811E+01 ( 54.690eV) 0.2009397E+01 ( 54.679eV) 0.1796990E+01 ( 48.899eV) 0.1796985E+01 ( 48.899eV) 0.1718766E+01 ( 46.770eV) 0.1380646E+01 ( 37.570eV) 0.1315346E+01 ( 35.793eV) 0.1052861E+01 ( 28.650eV) 0.1052850E+01 ( 28.650eV) 0.7727535E+00 ( 21.028eV) 0.6603401E+00 ( 17.969eV) 0.2942089E+00 ( 8.006eV) 0.2942034E+00 ( 8.006eV) 0.2096378E+00 ( 5.705eV) -0.1222699E+00 ( -3.327eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 29 == == Optimizing Brillouin Zone Point: 30 == == Optimizing Brillouin Zone Point: 31 == == Optimizing Brillouin Zone Point: 32 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.174951E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.179577E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.270040E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.148630E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 29 pathlength= 1.553344 k =< 0.393 0.000 0.393> . =< 0.603 0.000 0.427> orbital energies: 0.2663261E+01 ( 72.472eV) 0.2632029E+01 ( 71.622eV) 0.2272606E+01 ( 61.841eV) 0.2139531E+01 ( 58.220eV) 0.2082952E+01 ( 56.680eV) 0.2074156E+01 ( 56.441eV) 0.2074155E+01 ( 56.441eV) 0.1770214E+01 ( 48.170eV) 0.1770210E+01 ( 48.170eV) 0.1765577E+01 ( 48.044eV) 0.1386611E+01 ( 37.732eV) 0.1333626E+01 ( 36.290eV) 0.1085033E+01 ( 29.525eV) 0.1085021E+01 ( 29.525eV) 0.7433456E+00 ( 20.228eV) 0.6614706E+00 ( 18.000eV) 0.2823334E+00 ( 7.683eV) 0.2823281E+00 ( 7.683eV) 0.1645648E+00 ( 4.478eV) -0.8748570E-01 ( -2.381eV) Brillouin zone point: 30 pathlength= 1.620517 k =< 0.429 0.000 0.429> . =< 0.658 0.000 0.465> orbital energies: 0.2574749E+01 ( 70.063eV) 0.2555212E+01 ( 69.531eV) 0.2310125E+01 ( 62.862eV) 0.2162957E+01 ( 58.858eV) 0.2154817E+01 ( 58.636eV) 0.2154816E+01 ( 58.636eV) 0.2066160E+01 ( 56.224eV) 0.1816832E+01 ( 49.439eV) 0.1742404E+01 ( 47.414eV) 0.1742401E+01 ( 47.414eV) 0.1387445E+01 ( 37.755eV) 0.1350148E+01 ( 36.740eV) 0.1110722E+01 ( 30.225eV) 0.1110709E+01 ( 30.224eV) 0.7189664E+00 ( 19.564eV) 0.6655941E+00 ( 18.112eV) 0.2738152E+00 ( 7.451eV) 0.2738098E+00 ( 7.451eV) 0.1194506E+00 ( 3.250eV) -0.5009917E-01 ( -1.363eV) Brillouin zone point: 31 pathlength= 1.687691 k =< 0.464 0.000 0.464> . =< 0.713 0.000 0.504> orbital energies: 0.2512616E+01 ( 68.372eV) 0.2450568E+01 ( 66.684eV) 0.2345781E+01 ( 63.832eV) 0.2247307E+01 ( 61.153eV) 0.2243868E+01 ( 61.059eV) 0.2243868E+01 ( 61.059eV) 0.1997196E+01 ( 54.347eV) 0.1872524E+01 ( 50.954eV) 0.1722874E+01 ( 46.882eV) 0.1722871E+01 ( 46.882eV) 0.1383650E+01 ( 37.651eV) 0.1364382E+01 ( 37.127eV) 0.1127623E+01 ( 30.684eV) 0.1127611E+01 ( 30.684eV) 0.6993570E+00 ( 19.031eV) 0.6730441E+00 ( 18.315eV) 0.2686952E+00 ( 7.312eV) 0.2686898E+00 ( 7.311eV) 0.7491620E-01 ( 2.039eV) -0.1032013E-01 ( -0.281eV) Brillouin zone point: 32 pathlength= 1.754864 k =< 0.500 0.000 0.500> . =< 0.768 0.000 0.543> orbital energies: 0.2464170E+01 ( 67.054eV) 0.2370910E+01 ( 64.516eV) 0.2326064E+01 ( 63.296eV) 0.2326064E+01 ( 63.296eV) 0.2318419E+01 ( 63.088eV) 0.2318414E+01 ( 63.088eV) 0.1932648E+01 ( 52.590eV) 0.1932648E+01 ( 52.590eV) 0.1715893E+01 ( 46.692eV) 0.1715891E+01 ( 46.692eV) 0.1375731E+01 ( 37.436eV) 0.1375731E+01 ( 37.436eV) 0.1133538E+01 ( 30.845eV) 0.1133526E+01 ( 30.845eV) 0.6841723E+00 ( 18.617eV) 0.6841723E+00 ( 18.617eV) 0.2669817E+00 ( 7.265eV) 0.2669762E+00 ( 7.265eV) 0.3148634E-01 ( 0.857eV) 0.3148632E-01 ( 0.857eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 33 == == Optimizing Brillouin Zone Point: 34 == == Optimizing Brillouin Zone Point: 35 == == Optimizing Brillouin Zone Point: 36 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.134047E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.224682E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.216143E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.279168E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 33 pathlength= 1.822038 k =< 0.500 0.036 0.536> . =< 0.740 0.047 0.582> orbital energies: 0.2388616E+01 ( 64.998eV) 0.2388616E+01 ( 64.998eV) 0.2344546E+01 ( 63.799eV) 0.2344544E+01 ( 63.799eV) 0.2277107E+01 ( 61.964eV) 0.2277107E+01 ( 61.964eV) 0.1948326E+01 ( 53.017eV) 0.1948326E+01 ( 53.017eV) 0.1707931E+01 ( 46.476eV) 0.1707929E+01 ( 46.475eV) 0.1371173E+01 ( 37.312eV) 0.1371172E+01 ( 37.312eV) 0.1130092E+01 ( 30.752eV) 0.1130080E+01 ( 30.751eV) 0.6913297E+00 ( 18.812eV) 0.6913296E+00 ( 18.812eV) 0.2631175E+00 ( 7.160eV) 0.2631128E+00 ( 7.160eV) 0.3263698E-01 ( 0.888eV) 0.3263690E-01 ( 0.888eV) Brillouin zone point: 34 pathlength= 1.889211 k =< 0.500 0.071 0.571> . =< 0.713 0.095 0.621> orbital energies: 0.2527748E+01 ( 68.784eV) 0.2422211E+01 ( 65.912eV) 0.2340709E+01 ( 63.694eV) 0.2340708E+01 ( 63.694eV) 0.2233367E+01 ( 60.773eV) 0.2233366E+01 ( 60.773eV) 0.1987544E+01 ( 54.084eV) 0.1987544E+01 ( 54.084eV) 0.1690700E+01 ( 46.007eV) 0.1690697E+01 ( 46.007eV) 0.1358845E+01 ( 36.976eV) 0.1358843E+01 ( 36.976eV) 0.1119273E+01 ( 30.457eV) 0.1119265E+01 ( 30.457eV) 0.7118160E+00 ( 19.370eV) 0.7118154E+00 ( 19.370eV) 0.2525681E+00 ( 6.873eV) 0.2525680E+00 ( 6.873eV) 0.3599838E-01 ( 0.980eV) 0.3599817E-01 ( 0.980eV) Brillouin zone point: 35 pathlength= 1.956385 k =< 0.500 0.107 0.607> . =< 0.686 0.142 0.659> orbital energies: 0.2453627E+01 ( 66.767eV) 0.2453626E+01 ( 66.767eV) 0.2332319E+01 ( 63.466eV) 0.2332319E+01 ( 63.466eV) 0.2196384E+01 ( 59.767eV) 0.2196383E+01 ( 59.767eV) 0.2037322E+01 ( 55.439eV) 0.2037322E+01 ( 55.439eV) 0.1673420E+01 ( 45.536eV) 0.1673418E+01 ( 45.536eV) 0.1342371E+01 ( 36.528eV) 0.1342367E+01 ( 36.528eV) 0.1099894E+01 ( 29.930eV) 0.1099891E+01 ( 29.930eV) 0.7432228E+00 ( 20.224eV) 0.7432212E+00 ( 20.224eV) 0.2375886E+00 ( 6.465eV) 0.2375883E+00 ( 6.465eV) 0.4125589E-01 ( 1.123eV) 0.4125514E-01 ( 1.123eV) Brillouin zone point: 36 pathlength= 2.023558 k =< 0.500 0.143 0.643> . =< 0.658 0.190 0.698> orbital energies: 0.2486064E+01 ( 67.650eV) 0.2486064E+01 ( 67.650eV) 0.2323386E+01 ( 63.223eV) 0.2323385E+01 ( 63.223eV) 0.2169357E+01 ( 59.032eV) 0.2169357E+01 ( 59.032eV) 0.2086788E+01 ( 56.785eV) 0.2086787E+01 ( 56.785eV) 0.1660051E+01 ( 45.173eV) 0.1660049E+01 ( 45.173eV) 0.1326210E+01 ( 36.088eV) 0.1326208E+01 ( 36.088eV) 0.1071211E+01 ( 29.149eV) 0.1071201E+01 ( 29.149eV) 0.7826555E+00 ( 21.297eV) 0.7826528E+00 ( 21.297eV) 0.2211444E+00 ( 6.018eV) 0.2211421E+00 ( 6.018eV) 0.4779413E-01 ( 1.301eV) 0.4779305E-01 ( 1.301eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 37 == == Optimizing Brillouin Zone Point: 38 == == Optimizing Brillouin Zone Point: 39 == == Optimizing Brillouin Zone Point: 40 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.264805E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.244994E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.339502E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.315478E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 37 pathlength= 2.090732 k =< 0.500 0.179 0.679> . =< 0.631 0.237 0.737> orbital energies: 0.2522266E+01 ( 68.635eV) 0.2522261E+01 ( 68.635eV) 0.2314647E+01 ( 62.985eV) 0.2314646E+01 ( 62.985eV) 0.2163378E+01 ( 58.869eV) 0.2163378E+01 ( 58.869eV) 0.2118221E+01 ( 57.640eV) 0.2118221E+01 ( 57.640eV) 0.1651124E+01 ( 44.930eV) 0.1651123E+01 ( 44.930eV) 0.1313717E+01 ( 35.748eV) 0.1313711E+01 ( 35.748eV) 0.1034242E+01 ( 28.143eV) 0.1034233E+01 ( 28.143eV) 0.8270802E+00 ( 22.506eV) 0.8270778E+00 ( 22.506eV) 0.2061258E+00 ( 5.609eV) 0.2061219E+00 ( 5.609eV) 0.5456785E-01 ( 1.485eV) 0.5456687E-01 ( 1.485eV) Brillouin zone point: 38 pathlength= 2.157905 k =< 0.500 0.214 0.714> . =< 0.603 0.285 0.776> orbital energies: 0.2563062E+01 ( 69.745eV) 0.2563055E+01 ( 69.745eV) 0.2306999E+01 ( 62.777eV) 0.2306998E+01 ( 62.777eV) 0.2184667E+01 ( 59.448eV) 0.2184666E+01 ( 59.448eV) 0.2118251E+01 ( 57.641eV) 0.2118250E+01 ( 57.641eV) 0.1646126E+01 ( 44.794eV) 0.1646125E+01 ( 44.794eV) 0.1306202E+01 ( 35.544eV) 0.1306195E+01 ( 35.544eV) 0.9932500E+00 ( 27.028eV) 0.9932458E+00 ( 27.028eV) 0.8720970E+00 ( 23.731eV) 0.8720948E+00 ( 23.731eV) 0.1953773E+00 ( 5.317eV) 0.1953758E+00 ( 5.316eV) 0.5993896E-01 ( 1.631eV) 0.5993821E-01 ( 1.631eV) Brillouin zone point: 39 pathlength= 2.225079 k =< 0.500 0.250 0.750> . =< 0.576 0.332 0.814> orbital energies: 0.2595203E+01 ( 70.620eV) 0.2595195E+01 ( 70.619eV) 0.2303544E+01 ( 62.683eV) 0.2303541E+01 ( 62.683eV) 0.2196003E+01 ( 59.757eV) 0.2196002E+01 ( 59.757eV) 0.2115663E+01 ( 57.571eV) 0.2115663E+01 ( 57.571eV) 0.1644546E+01 ( 44.751eV) 0.1644546E+01 ( 44.751eV) 0.1303781E+01 ( 35.478eV) 0.1303773E+01 ( 35.478eV) 0.9670971E+00 ( 26.316eV) 0.9670953E+00 ( 26.316eV) 0.8995486E+00 ( 24.478eV) 0.8995482E+00 ( 24.478eV) 0.1914374E+00 ( 5.209eV) 0.1914337E+00 ( 5.209eV) 0.6203855E-01 ( 1.688eV) 0.6203752E-01 ( 1.688eV) Brillouin zone point: 40 pathlength= 2.335910 k =< 0.458 0.292 0.750> . =< 0.480 0.388 0.814> orbital energies: 0.2578354E+01 ( 70.161eV) 0.2514341E+01 ( 68.419eV) 0.2343841E+01 ( 63.780eV) 0.2287937E+01 ( 62.258eV) 0.2247971E+01 ( 61.171eV) 0.2174519E+01 ( 59.172eV) 0.2111463E+01 ( 57.456eV) 0.2069274E+01 ( 56.308eV) 0.1696121E+01 ( 46.154eV) 0.1588616E+01 ( 43.229eV) 0.1344525E+01 ( 36.587eV) 0.1261631E+01 ( 34.331eV) 0.1012509E+01 ( 27.552eV) 0.9897626E+00 ( 26.933eV) 0.9091446E+00 ( 24.739eV) 0.8255083E+00 ( 22.463eV) 0.2311109E+00 ( 6.289eV) 0.1712177E+00 ( 4.659eV) 0.7302629E-01 ( 1.987eV) 0.4145640E-01 ( 1.128eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 41 == == Optimizing Brillouin Zone Point: 42 == == Optimizing Brillouin Zone Point: 43 == == Optimizing Brillouin Zone Point: 44 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.392156E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.345383E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.291162E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.210393E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 41 pathlength= 2.446740 k =< 0.417 0.333 0.750> . =< 0.384 0.443 0.814> orbital energies: 0.2566461E+01 ( 69.838eV) 0.2442653E+01 ( 66.468eV) 0.2404427E+01 ( 65.428eV) 0.2304535E+01 ( 62.710eV) 0.2261769E+01 ( 61.546eV) 0.2202217E+01 ( 59.926eV) 0.2061808E+01 ( 56.105eV) 0.2023337E+01 ( 55.058eV) 0.1753596E+01 ( 47.718eV) 0.1518863E+01 ( 41.331eV) 0.1386480E+01 ( 37.728eV) 0.1221868E+01 ( 33.249eV) 0.1067194E+01 ( 29.040eV) 0.1023701E+01 ( 27.857eV) 0.9075140E+00 ( 24.695eV) 0.7493009E+00 ( 20.390eV) 0.2794809E+00 ( 7.605eV) 0.1586178E+00 ( 4.316eV) 0.7124558E-01 ( 1.939eV) 0.2906275E-01 ( 0.791eV) Brillouin zone point: 42 pathlength= 2.557571 k =< 0.375 0.375 0.750> . =< 0.288 0.499 0.814> orbital energies: 0.2650753E+01 ( 72.131eV) 0.2447144E+01 ( 66.591eV) 0.2411939E+01 ( 65.633eV) 0.2335409E+01 ( 63.550eV) 0.2246869E+01 ( 61.141eV) 0.2207406E+01 ( 60.067eV) 0.2066259E+01 ( 56.226eV) 0.1980408E+01 ( 53.890eV) 0.1785813E+01 ( 48.595eV) 0.1470700E+01 ( 40.020eV) 0.1419981E+01 ( 38.640eV) 0.1203339E+01 ( 32.745eV) 0.1090053E+01 ( 29.662eV) 0.1040933E+01 ( 28.325eV) 0.9061289E+00 ( 24.657eV) 0.7178967E+00 ( 19.535eV) 0.3017957E+00 ( 8.212eV) 0.1543426E+00 ( 4.200eV) 0.6967011E-01 ( 1.896eV) 0.2491959E-01 ( 0.678eV) Brillouin zone point: 43 pathlength= 2.612986 k =< 0.354 0.354 0.708> . =< 0.272 0.471 0.769> orbital energies: 0.2628784E+01 ( 71.533eV) 0.2459565E+01 ( 66.929eV) 0.2449692E+01 ( 66.660eV) 0.2297955E+01 ( 62.531eV) 0.2293352E+01 ( 62.406eV) 0.2217525E+01 ( 60.342eV) 0.2026738E+01 ( 55.151eV) 0.1996143E+01 ( 54.318eV) 0.1778899E+01 ( 48.407eV) 0.1429518E+01 ( 38.899eV) 0.1428600E+01 ( 38.874eV) 0.1166932E+01 ( 31.754eV) 0.1078444E+01 ( 29.346eV) 0.1014130E+01 ( 27.596eV) 0.9610548E+00 ( 26.152eV) 0.7296174E+00 ( 19.854eV) 0.3138092E+00 ( 8.539eV) 0.1487757E+00 ( 4.048eV) 0.8337697E-01 ( 2.269eV) 0.7980587E-02 ( 0.217eV) Brillouin zone point: 44 pathlength= 2.668401 k =< 0.333 0.333 0.667> . =< 0.256 0.443 0.724> orbital energies: 0.2667481E+01 ( 72.586eV) 0.2518674E+01 ( 68.537eV) 0.2465251E+01 ( 67.083eV) 0.2339376E+01 ( 63.658eV) 0.2243892E+01 ( 61.060eV) 0.2214575E+01 ( 60.262eV) 0.2013634E+01 ( 54.794eV) 0.1989819E+01 ( 54.146eV) 0.1768117E+01 ( 48.113eV) 0.1437147E+01 ( 39.107eV) 0.1390052E+01 ( 37.826eV) 0.1136823E+01 ( 30.935eV) 0.1066743E+01 ( 29.028eV) 0.1010915E+01 ( 27.509eV) 0.9863261E+00 ( 26.840eV) 0.7427349E+00 ( 20.211eV) 0.3271466E+00 ( 8.902eV) 0.1527842E+00 ( 4.158eV) 0.9911904E-01 ( 2.697eV) -0.1577068E-01 ( -0.429eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 45 == == Optimizing Brillouin Zone Point: 46 == == Optimizing Brillouin Zone Point: 47 == == Optimizing Brillouin Zone Point: 48 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.200758E-04 ( 0.200000E+02) - error(after)= 0.177636E-13 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.191121E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.127309E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.203248E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 45 pathlength= 2.723817 k =< 0.312 0.312 0.625> . =< 0.240 0.416 0.679> orbital energies: 0.2663758E+01 ( 72.485eV) 0.2579460E+01 ( 70.191eV) 0.2496776E+01 ( 67.941eV) 0.2374035E+01 ( 64.601eV) 0.2194145E+01 ( 59.706eV) 0.2191096E+01 ( 59.623eV) 0.2032762E+01 ( 55.315eV) 0.1954410E+01 ( 53.183eV) 0.1756993E+01 ( 47.811eV) 0.1441952E+01 ( 39.238eV) 0.1355448E+01 ( 36.884eV) 0.1129770E+01 ( 30.743eV) 0.1055345E+01 ( 28.718eV) 0.1037609E+01 ( 28.235eV) 0.9582168E+00 ( 26.075eV) 0.7569550E+00 ( 20.598eV) 0.3416511E+00 ( 9.297eV) 0.1636019E+00 ( 4.452eV) 0.1168446E+00 ( 3.180eV) -0.4309589E-01 ( -1.173eV) Brillouin zone point: 46 pathlength= 2.779232 k =< 0.292 0.292 0.583> . =< 0.224 0.388 0.633> orbital energies: 0.2665779E+01 ( 72.540eV) 0.2615183E+01 ( 71.163eV) 0.2535615E+01 ( 68.998eV) 0.2403918E+01 ( 65.414eV) 0.2151055E+01 ( 58.534eV) 0.2150641E+01 ( 58.522eV) 0.2053310E+01 ( 55.874eV) 0.1918802E+01 ( 52.214eV) 0.1748439E+01 ( 47.578eV) 0.1443127E+01 ( 39.270eV) 0.1325170E+01 ( 36.060eV) 0.1160355E+01 ( 31.575eV) 0.1044647E+01 ( 28.427eV) 0.1024733E+01 ( 27.885eV) 0.9303020E+00 ( 25.315eV) 0.7719050E+00 ( 21.005eV) 0.3570917E+00 ( 9.717eV) 0.1790664E+00 ( 4.873eV) 0.1365622E+00 ( 3.716eV) -0.7159147E-01 ( -1.948eV) Brillouin zone point: 47 pathlength= 2.834647 k =< 0.271 0.271 0.542> . =< 0.208 0.360 0.588> orbital energies: 0.2946939E+01 ( 80.191eV) 0.2590318E+01 ( 70.487eV) 0.2567743E+01 ( 69.872eV) 0.2425371E+01 ( 65.998eV) 0.2118147E+01 ( 57.638eV) 0.2102817E+01 ( 57.221eV) 0.2075070E+01 ( 56.466eV) 0.1881358E+01 ( 51.195eV) 0.1744536E+01 ( 47.472eV) 0.1440082E+01 ( 39.187eV) 0.1299563E+01 ( 35.363eV) 0.1201582E+01 ( 32.697eV) 0.1035023E+01 ( 28.165eV) 0.9968856E+00 ( 27.127eV) 0.9029844E+00 ( 24.572eV) 0.7869601E+00 ( 21.414eV) 0.3731881E+00 ( 10.155eV) 0.1978624E+00 ( 5.384eV) 0.1581759E+00 ( 4.304eV) -0.9983419E-01 ( -2.717eV) Brillouin zone point: 48 pathlength= 2.890063 k =< 0.250 0.250 0.500> . =< 0.192 0.332 0.543> orbital energies: 0.2766612E+01 ( 75.284eV) 0.2588928E+01 ( 70.449eV) 0.2554586E+01 ( 69.514eV) 0.2416848E+01 ( 65.766eV) 0.2098940E+01 ( 57.116eV) 0.2097861E+01 ( 57.086eV) 0.2054524E+01 ( 55.907eV) 0.1841765E+01 ( 50.117eV) 0.1745766E+01 ( 47.505eV) 0.1432685E+01 ( 38.986eV) 0.1278982E+01 ( 34.803eV) 0.1238662E+01 ( 33.706eV) 0.1027041E+01 ( 27.947eV) 0.9666005E+00 ( 26.303eV) 0.8767873E+00 ( 23.859eV) 0.8012686E+00 ( 21.804eV) 0.3895562E+00 ( 10.600eV) 0.2193316E+00 ( 5.968eV) 0.1816289E+00 ( 4.942eV) -0.1270347E+00 ( -3.457eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 49 == == Optimizing Brillouin Zone Point: 50 == == Optimizing Brillouin Zone Point: 51 == == Optimizing Brillouin Zone Point: 52 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.203562E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.329660E-04 ( 0.200000E+02) - error(after)= 0.106581E-13 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.273585E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.215001E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 49 pathlength= 2.945478 k =< 0.229 0.229 0.458> . =< 0.176 0.305 0.498> orbital energies: 0.2839514E+01 ( 77.268eV) 0.2605538E+01 ( 70.901eV) 0.2561573E+01 ( 69.705eV) 0.2357118E+01 ( 64.141eV) 0.2121321E+01 ( 57.725eV) 0.2092599E+01 ( 56.943eV) 0.2014535E+01 ( 54.819eV) 0.1801458E+01 ( 49.021eV) 0.1749302E+01 ( 47.601eV) 0.1421390E+01 ( 38.678eV) 0.1266831E+01 ( 34.472eV) 0.1263806E+01 ( 34.390eV) 0.1021243E+01 ( 27.790eV) 0.9365852E+00 ( 25.486eV) 0.8519081E+00 ( 23.182eV) 0.8137469E+00 ( 22.143eV) 0.4058467E+00 ( 11.044eV) 0.2429696E+00 ( 6.612eV) 0.2069193E+00 ( 5.631eV) -0.1527321E+00 ( -4.156eV) Brillouin zone point: 50 pathlength= 3.000893 k =< 0.208 0.208 0.417> . =< 0.160 0.277 0.452> orbital energies: 0.2622685E+01 ( 71.367eV) 0.2592095E+01 ( 70.535eV) 0.2410924E+01 ( 65.605eV) 0.2274567E+01 ( 61.895eV) 0.2145135E+01 ( 58.373eV) 0.2097029E+01 ( 57.064eV) 0.1993244E+01 ( 54.239eV) 0.1762556E+01 ( 47.962eV) 0.1747339E+01 ( 47.548eV) 0.1407338E+01 ( 38.296eV) 0.1284661E+01 ( 34.958eV) 0.1254399E+01 ( 34.134eV) 0.1018198E+01 ( 27.707eV) 0.9077262E+00 ( 24.701eV) 0.8286142E+00 ( 22.548eV) 0.8230395E+00 ( 22.396eV) 0.4217517E+00 ( 11.477eV) 0.2684385E+00 ( 7.305eV) 0.2338895E+00 ( 6.365eV) -0.1766602E+00 ( -4.807eV) Brillouin zone point: 51 pathlength= 3.056309 k =< 0.188 0.188 0.375> . =< 0.144 0.249 0.407> orbital energies: 0.3357550E+01 ( 91.364eV) 0.2642858E+01 ( 71.916eV) 0.2630989E+01 ( 71.593eV) 0.2187139E+01 ( 59.516eV) 0.2168881E+01 ( 59.019eV) 0.2109949E+01 ( 57.415eV) 0.1998869E+01 ( 54.392eV) 0.1731629E+01 ( 47.120eV) 0.1726776E+01 ( 46.988eV) 0.1392337E+01 ( 37.888eV) 0.1292859E+01 ( 35.181eV) 0.1251104E+01 ( 34.045eV) 0.1017980E+01 ( 27.701eV) 0.8800867E+00 ( 23.949eV) 0.8278169E+00 ( 22.526eV) 0.8070930E+00 ( 21.962eV) 0.4367662E+00 ( 11.885eV) 0.2953432E+00 ( 8.037eV) 0.2624272E+00 ( 7.141eV) -0.1986067E+00 ( -5.404eV) Brillouin zone point: 52 pathlength= 3.111724 k =< 0.167 0.167 0.333> . =< 0.128 0.222 0.362> orbital energies: 0.3082005E+01 ( 83.866eV) 0.2674378E+01 ( 72.774eV) 0.2667599E+01 ( 72.590eV) 0.2192070E+01 ( 59.650eV) 0.2129157E+01 ( 57.938eV) 0.2099839E+01 ( 57.140eV) 0.2028649E+01 ( 55.203eV) 0.1703068E+01 ( 46.343eV) 0.1695024E+01 ( 46.124eV) 0.1378988E+01 ( 37.524eV) 0.1293082E+01 ( 35.187eV) 0.1254211E+01 ( 34.129eV) 0.1020008E+01 ( 27.756eV) 0.8537055E+00 ( 23.231eV) 0.8271776E+00 ( 22.509eV) 0.7874776E+00 ( 21.429eV) 0.4505674E+00 ( 12.261eV) 0.3233278E+00 ( 8.798eV) 0.2923460E+00 ( 7.955eV) -0.2184606E+00 ( -5.945eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 53 == == Optimizing Brillouin Zone Point: 54 == == Optimizing Brillouin Zone Point: 55 == == Optimizing Brillouin Zone Point: 56 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.145874E-04 ( 0.200000E+02) - error(after)= 0.106581E-13 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.312413E-05 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.168829E-04 ( 0.200000E+02) - error(after)= 0.000000E+00 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.362970E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 53 pathlength= 3.167139 k =< 0.146 0.146 0.292> . =< 0.112 0.194 0.317> orbital energies: 0.2721000E+01 ( 74.043eV) 0.2698413E+01 ( 73.428eV) 0.2214193E+01 ( 60.252eV) 0.2163106E+01 ( 58.862eV) 0.2149745E+01 ( 58.498eV) 0.2072713E+01 ( 56.402eV) 0.2014452E+01 ( 54.816eV) 0.1668902E+01 ( 45.413eV) 0.1667464E+01 ( 45.374eV) 0.1370266E+01 ( 37.287eV) 0.1287519E+01 ( 35.035eV) 0.1263936E+01 ( 34.394eV) 0.1022795E+01 ( 27.832eV) 0.8286378E+00 ( 22.549eV) 0.8209072E+00 ( 22.338eV) 0.7699210E+00 ( 20.951eV) 0.4629183E+00 ( 12.597eV) 0.3520490E+00 ( 9.580eV) 0.3234097E+00 ( 8.800eV) -0.2361235E+00 ( -6.425eV) Brillouin zone point: 54 pathlength= 3.222555 k =< 0.125 0.125 0.250> . =< 0.096 0.166 0.271> orbital energies: 0.2770214E+01 ( 75.382eV) 0.2736714E+01 ( 74.470eV) 0.2234750E+01 ( 60.811eV) 0.2180529E+01 ( 59.336eV) 0.2122309E+01 ( 57.751eV) 0.2081537E+01 ( 56.642eV) 0.1931824E+01 ( 52.568eV) 0.1643732E+01 ( 44.729eV) 0.1634879E+01 ( 44.488eV) 0.1368934E+01 ( 37.251eV) 0.1280379E+01 ( 34.841eV) 0.1278053E+01 ( 34.778eV) 0.1024574E+01 ( 27.880eV) 0.8094436E+00 ( 22.026eV) 0.8048502E+00 ( 21.901eV) 0.7545350E+00 ( 20.532eV) 0.4736153E+00 ( 12.888eV) 0.3810194E+00 ( 10.368eV) 0.3553087E+00 ( 9.669eV) -0.2515285E+00 ( -6.844eV) Brillouin zone point: 55 pathlength= 3.277970 k =< 0.104 0.104 0.208> . =< 0.080 0.139 0.226> orbital energies: 0.2821443E+01 ( 76.776eV) 0.2783871E+01 ( 75.754eV) 0.2253247E+01 ( 61.314eV) 0.2208434E+01 ( 60.095eV) 0.2171291E+01 ( 59.084eV) 0.2009184E+01 ( 54.673eV) 0.1852458E+01 ( 50.408eV) 0.1623122E+01 ( 44.168eV) 0.1604219E+01 ( 43.653eV) 0.1376647E+01 ( 37.461eV) 0.1303526E+01 ( 35.471eV) 0.1266413E+01 ( 34.461eV) 0.1024296E+01 ( 27.873eV) 0.7935160E+00 ( 21.593eV) 0.7823580E+00 ( 21.289eV) 0.7414335E+00 ( 20.176eV) 0.4826081E+00 ( 13.133eV) 0.4096938E+00 ( 11.148eV) 0.3876287E+00 ( 10.548eV) -0.2646200E+00 ( -7.201eV) Brillouin zone point: 56 pathlength= 3.333385 k =< 0.083 0.083 0.167> . =< 0.064 0.111 0.181> orbital energies: 0.3125505E+01 ( 85.050eV) 0.2873894E+01 ( 78.203eV) 0.2840438E+01 ( 77.293eV) 0.2269108E+01 ( 61.746eV) 0.2215214E+01 ( 60.280eV) 0.1943180E+01 ( 52.877eV) 0.1776720E+01 ( 48.347eV) 0.1604615E+01 ( 43.664eV) 0.1578463E+01 ( 42.953eV) 0.1393426E+01 ( 37.917eV) 0.1333230E+01 ( 36.279eV) 0.1254113E+01 ( 34.126eV) 0.1021922E+01 ( 27.808eV) 0.7741261E+00 ( 21.065eV) 0.7612426E+00 ( 20.715eV) 0.7306274E+00 ( 19.882eV) 0.4897821E+00 ( 13.328eV) 0.4370800E+00 ( 11.894eV) 0.4194806E+00 ( 11.415eV) -0.2753720E+00 ( -7.493eV) output psi filename:./perm6/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 57 == == Optimizing Brillouin Zone Point: 58 == == Optimizing Brillouin Zone Point: 59 == == Optimizing Brillouin Zone Point: 60 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm6/C.cpp input psi filename:./perm6/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.396398E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.496449E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.420047E-04 ( 0.200000E+02) - error(after)= 0.710543E-14 ( 0.200000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.257872E-04 ( 0.200000E+02) - error(after)= 0.355271E-14 ( 0.200000E+02) - 10 steepest descent iterations performed Brillouin zone point: 57 pathlength= 3.388801 k =< 0.062 0.062 0.125> . =< 0.048 0.083 0.136> orbital energies: 0.2926129E+01 ( 79.625eV) 0.2905151E+01 ( 79.054eV) 0.2281866E+01 ( 62.093eV) 0.2260781E+01 ( 61.519eV) 0.2251234E+01 ( 61.260eV) 0.1885728E+01 ( 51.314eV) 0.1704972E+01 ( 46.395eV) 0.1586851E+01 ( 43.181eV) 0.1558329E+01 ( 42.405eV) 0.1417786E+01 ( 38.580eV) 0.1369215E+01 ( 37.259eV) 0.1242621E+01 ( 33.814eV) 0.1018338E+01 ( 27.711eV) 0.7530027E+00 ( 20.490eV) 0.7422039E+00 ( 20.197eV) 0.7221612E+00 ( 19.651eV) 0.4951995E+00 ( 13.475eV) 0.4620188E+00 ( 12.572eV) 0.4496270E+00 ( 12.235eV) -0.2837614E+00 ( -7.722eV) Brillouin zone point: 58 pathlength= 3.444216 k =< 0.042 0.042 0.083> . =< 0.032 0.055 0.090> orbital energies: 0.2975152E+01 ( 80.959eV) 0.2971122E+01 ( 80.849eV) 0.2291313E+01 ( 62.350eV) 0.2281086E+01 ( 62.072eV) 0.2277583E+01 ( 61.977eV) 0.1839972E+01 ( 50.069eV) 0.1637645E+01 ( 44.563eV) 0.1568121E+01 ( 42.671eV) 0.1544010E+01 ( 42.015eV) 0.1447088E+01 ( 39.378eV) 0.1411045E+01 ( 38.397eV) 0.1233277E+01 ( 33.559eV) 0.1014813E+01 ( 27.615eV) 0.7327844E+00 ( 19.940eV) 0.7262635E+00 ( 19.763eV) 0.7161378E+00 ( 19.487eV) 0.4989707E+00 ( 13.578eV) 0.4827168E+00 ( 13.135eV) 0.4759217E+00 ( 12.951eV) -0.2897612E+00 ( -7.885eV) Brillouin zone point: 59 pathlength= 3.499631 k =< 0.021 0.021 0.042> . =< 0.016 0.028 0.045> orbital energies: 0.3017478E+01 ( 82.110eV) 0.3014158E+01 ( 82.020eV) 0.2297090E+01 ( 62.507eV) 0.2294373E+01 ( 62.434eV) 0.2293594E+01 ( 62.412eV) 0.1809952E+01 ( 49.252eV) 0.1575732E+01 ( 42.878eV) 0.1547347E+01 ( 42.106eV) 0.1535478E+01 ( 41.783eV) 0.1477253E+01 ( 40.198eV) 0.1457686E+01 ( 39.666eV) 0.1227186E+01 ( 33.394eV) 0.1012325E+01 ( 27.547eV) 0.7172892E+00 ( 19.519eV) 0.7152691E+00 ( 19.464eV) 0.7125191E+00 ( 19.389eV) 0.5011885E+00 ( 13.638eV) 0.4968335E+00 ( 13.520eV) 0.4948304E+00 ( 13.465eV) -0.2933652E+00 ( -7.983eV) Brillouin zone point: 60 pathlength= 3.555046 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.3030209E+01 ( 82.457eV) 0.3030209E+01 ( 82.457eV) 0.2299015E+01 ( 62.560eV) 0.2299015E+01 ( 62.560eV) 0.2298992E+01 ( 62.559eV) 0.1799425E+01 ( 48.965eV) 0.1532647E+01 ( 41.706eV) 0.1532647E+01 ( 41.706eV) 0.1532646E+01 ( 41.706eV) 0.1495686E+01 ( 40.700eV) 0.1495686E+01 ( 40.700eV) 0.1225070E+01 ( 33.336eV) 0.1011436E+01 ( 27.523eV) 0.7113040E+00 ( 19.356eV) 0.7113033E+00 ( 19.356eV) 0.7112951E+00 ( 19.355eV) 0.5019198E+00 ( 13.658eV) 0.5019195E+00 ( 13.658eV) 0.5019084E+00 ( 13.658eV) -0.2945669E+00 ( -8.016eV) output psi filename:./perm6/diamondfcc.bmovecs ----------------- cputime in seconds prologue : 2.33289885520935 main loop : 26.0386211872101 epilogue : 9.498596191406250E-004 total : 28.3724699020386 ------------------------------- Time spent doing: FFTs : 6.98140724342790 dot products : 0.887957726279268 geodesic : 0.000000000000000E+000 exchange correlation : 5.929946899414062E-003 local pseudopotentials : 2.470016479492188E-004 non-local pseudopotentials : 1.91070485115051 hartree potentials : 2.248048782348633E-003 structure factors : 0.104913948966427 masking and packing : 1.43943890322653 >>> JOB COMPLETED AT Sat Sep 11 17:14:42 2010 <<< Task times cpu: 17.8s wall: 28.4s 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: 97.5s wall: 124.0s 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 1009 16 current total bytes 0 0 maximum total bytes 96365128 9421840 maximum total K-bytes 96366 9422 maximum total M-bytes 97 10