argument 1 = diamond-dos.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 ./perm7 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 dos" can be run task band energy nwpw virtual 26 dos-grid 11 11 11 end # set the number of points along the energy axis set dos:npoints 500 # set the dos energy range in au, # default: emin = min(eig) - 0.1, emax = max(eig) + 0.1 set dos:emin -0.4 set dos:emax 2.0 task band dos ================================================================================ 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. 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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 18:54:57 2010 compiled = Fri_Aug_20_12:08:24_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = diamond-dos.nw prefix = diamondfcc. data base = ./perm7/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 = ./perm7 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 18:54:57 2010 <<< ================ input data ======================== Brillioun Zone Points do not match! NB = 3 not equal 365 pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.movecs 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 18:55:07 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1140586548E+02 -0.28264E-07 0.32366E-12 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Sat Sep 11 18:55:09 2010 <<< ============= summary of results ================= number of electrons: spin up= 4.00000 down= 4.00000 (real space) total energy : -0.1140586548E+02 ( -0.57029E+01/ion) total orbital energy: 0.1358994199E+01 ( 0.33975E+00/electron) hartree energy : 0.9538788990E+00 ( 0.23847E+00/electron) exc-corr energy : -0.3584901976E+01 ( -0.89623E+00/electron) ion-ion energy : -0.1290021160E+02 ( -0.64501E+01/ion) K.S. kinetic energy : 0.8229309155E+01 ( 0.20573E+01/electron) K.S. V_l energy : -0.1214257925E+03 ( -0.30356E+02/electron) K.S. V_nl energy : -0.9709124112E-01 ( -0.24273E-01/electron) K.S. V_Hart energy : 0.1907757798E+01 ( 0.47694E+00/electron) K.S. V_xc energy : -0.4674132804E+01 ( -0.11685E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1510324335E+02 orbital energies not printed - number of k-points is very large Total BAND energy : -0.1140586548E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 output psi filename:./perm7/diamondfcc.movecs == Timing == cputime in seconds prologue : 0.100120E+02 main loop : 0.104246E+01 epilogue : 0.243698E+01 total : 0.134915E+02 cputime/step: 0.260616E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.257342E-01 0.643354E-02 dot products : 0.242269E+00 0.605673E-01 geodesic : 0.154577E+00 0.386444E-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 : 0.270693E-01 0.676733E-02 local pseudopotentials : 0.267029E-03 0.667572E-04 non-local pseudopotentials : 0.823488E-01 0.205872E-01 hartree potentials : 0.122547E-02 0.306368E-03 ion-ion interaction : 0.172091E-02 0.430226E-03 structure factors : 0.495028E-02 0.123757E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.226818E+00 0.567046E-01 queue fft : 0.584666E+00 0.146166E+00 queue fft (serial) : 0.329573E+00 0.823933E-01 queue fft (message passing): 0.217614E+00 0.544034E-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 18:55:11 2010 <<< Task times cpu: 9.7s wall: 13.5s NWChem Input Module ------------------- >>>> BAND parallel Module - dos <<<< **************************************************** * * * NWPW Band Structure Calculation * * * * version #2.00 1/20/07 * * * * Developed by Eric J. Bylaska * * and Patrick Nichols * * * **************************************************** >>> JOB STARTED AT Sat Sep 11 18:55:12 2010 <<< ================ input data ======================== input psi filename:./perm7/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 : -0.1140586548E+02 ( -0.57029E+01/ion) total orbital energy: 0.1358994199E+01 ( 0.33975E+00/electron) hartree energy : 0.9538788990E+00 ( 0.23847E+00/electron) exc-corr energy : -0.3584901976E+01 ( -0.89623E+00/electron) ion-ion energy : -0.1290021160E+02 ( -0.64501E+01/ion) K.S. kinetic energy : 0.8229309155E+01 ( 0.20573E+01/electron) K.S. V_l energy : -0.1214257925E+03 ( -0.30356E+02/electron) K.S. V_nl energy : -0.9709124112E-01 ( -0.24273E-01/electron) K.S. V_Hart energy : 0.1907757798E+01 ( 0.47694E+00/electron) K.S. V_xc energy : -0.4674132804E+01 ( -0.11685E+01/electron) K.S. V_nlso energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1510324335E+02 orbital energies not printed - number of k-points is very large Total BAND energy : -0.1140586548E+02 Self-Consistent Potential Generated output psi filename:./perm7/diamondfcc.movecs DOS of states 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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.288998E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.308422E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.294049E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.274914E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1 pathlength= 0.000000 k =< 0.000 0.000 0.000> . =< 0.000 0.000 0.000> orbital energies: 0.3626189E+01 ( 98.674eV) 0.3562677E+01 ( 96.946eV) 0.3562667E+01 ( 96.946eV) 0.3562651E+01 ( 96.945eV) 0.3285346E+01 ( 89.400eV) 0.3285346E+01 ( 89.400eV) 0.3285345E+01 ( 89.399eV) 0.3185245E+01 ( 86.676eV) 0.3185245E+01 ( 86.676eV) 0.3030209E+01 ( 82.457eV) 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) 0.1799426E+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) 0.7113038E+00 ( 19.356eV) 0.7113032E+00 ( 19.356eV) 0.7112950E+00 ( 19.355eV) 0.5019196E+00 ( 13.658eV) 0.5019193E+00 ( 13.658eV) 0.5019083E+00 ( 13.658eV) -0.2945670E+00 ( -8.016eV) Brillouin zone point: 2 pathlength= 0.148079 k =< 0.091 0.000 0.000> . =< 0.140 0.000 -0.049> orbital energies: 0.3614444E+01 ( 98.355eV) 0.3569969E+01 ( 97.145eV) 0.3569953E+01 ( 97.144eV) 0.3481539E+01 ( 94.738eV) 0.3460292E+01 ( 94.160eV) 0.3460279E+01 ( 94.160eV) 0.3295293E+01 ( 89.670eV) 0.3126079E+01 ( 85.066eV) 0.3126076E+01 ( 85.066eV) 0.3092248E+01 ( 84.145eV) 0.2930109E+01 ( 79.733eV) 0.2930108E+01 ( 79.733eV) 0.2277487E+01 ( 61.974eV) 0.2277467E+01 ( 61.974eV) 0.2259344E+01 ( 61.480eV) 0.1866157E+01 ( 50.781eV) 0.1654409E+01 ( 45.019eV) 0.1654409E+01 ( 45.019eV) 0.1502128E+01 ( 40.875eV) 0.1408779E+01 ( 38.335eV) 0.1408778E+01 ( 38.335eV) 0.1239036E+01 ( 33.716eV) 0.1017857E+01 ( 27.698eV) 0.7424195E+00 ( 20.202eV) 0.7297914E+00 ( 19.859eV) 0.7297836E+00 ( 19.859eV) 0.4878620E+00 ( 13.276eV) 0.4878527E+00 ( 13.275eV) 0.4494248E+00 ( 12.230eV) -0.2859870E+00 ( -7.782eV) Brillouin zone point: 3 pathlength= 0.296158 k =< 0.182 0.000 0.000> . =< 0.279 0.000 -0.099> orbital energies: 0.3798935E+01 ( 103.375eV) 0.3798932E+01 ( 103.375eV) 0.3590055E+01 ( 97.691eV) 0.3420943E+01 ( 93.089eV) 0.3420921E+01 ( 93.089eV) 0.3324731E+01 ( 90.471eV) 0.3318779E+01 ( 90.309eV) 0.3204473E+01 ( 87.199eV) 0.3131570E+01 ( 85.215eV) 0.3131566E+01 ( 85.215eV) 0.2789332E+01 ( 75.902eV) 0.2789328E+01 ( 75.902eV) 0.2203046E+01 ( 59.948eV) 0.2203030E+01 ( 59.948eV) 0.2182741E+01 ( 59.396eV) 0.2016728E+01 ( 54.878eV) 0.1821395E+01 ( 49.563eV) 0.1821394E+01 ( 49.563eV) 0.1464421E+01 ( 39.849eV) 0.1349672E+01 ( 36.727eV) 0.1349672E+01 ( 36.727eV) 0.1266078E+01 ( 34.452eV) 0.1036007E+01 ( 28.191eV) 0.7877967E+00 ( 21.437eV) 0.7679558E+00 ( 20.897eV) 0.7679474E+00 ( 20.897eV) 0.4586748E+00 ( 12.481eV) 0.4586660E+00 ( 12.481eV) 0.3446575E+00 ( 9.379eV) -0.2603728E+00 ( -7.085eV) Brillouin zone point: 4 pathlength= 0.444238 k =< 0.273 0.000 0.000> . =< 0.419 0.000 -0.148> orbital energies: 0.3548601E+01 ( 96.563eV) 0.3548589E+01 ( 96.563eV) 0.3537128E+01 ( 96.251eV) 0.3423698E+01 ( 93.164eV) 0.3372004E+01 ( 91.758eV) 0.3317890E+01 ( 90.285eV) 0.3317881E+01 ( 90.285eV) 0.3125901E+01 ( 85.061eV) 0.3125892E+01 ( 85.061eV) 0.3031186E+01 ( 82.483eV) 0.2718610E+01 ( 73.978eV) 0.2718601E+01 ( 73.977eV) 0.2216191E+01 ( 60.306eV) 0.2129133E+01 ( 57.937eV) 0.2076628E+01 ( 56.508eV) 0.2076618E+01 ( 56.508eV) 0.2009929E+01 ( 54.693eV) 0.2009927E+01 ( 54.693eV) 0.1455425E+01 ( 39.604eV) 0.1344779E+01 ( 36.594eV) 0.1344779E+01 ( 36.594eV) 0.1280396E+01 ( 34.842eV) 0.1060435E+01 ( 28.856eV) 0.8180612E+00 ( 22.261eV) 0.8000566E+00 ( 21.771eV) 0.8000480E+00 ( 21.771eV) 0.4301952E+00 ( 11.706eV) 0.4301863E+00 ( 11.706eV) 0.2299439E+00 ( 6.257eV) -0.2181930E+00 ( -5.937eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.769610E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.112375E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.105921E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.965146E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 5 pathlength= 0.592317 k =< 0.364 0.000 0.000> . =< 0.558 0.000 -0.197> orbital energies: 0.3567123E+01 ( 97.067eV) 0.3431859E+01 ( 93.386eV) 0.3395141E+01 ( 92.387eV) 0.3395131E+01 ( 92.387eV) 0.3330484E+01 ( 90.628eV) 0.3277782E+01 ( 89.194eV) 0.3277782E+01 ( 89.194eV) 0.2990073E+01 ( 81.365eV) 0.2990065E+01 ( 81.364eV) 0.2826381E+01 ( 76.910eV) 0.2698689E+01 ( 73.436eV) 0.2698677E+01 ( 73.435eV) 0.2437468E+01 ( 66.327eV) 0.2229568E+01 ( 60.670eV) 0.2229564E+01 ( 60.670eV) 0.2145863E+01 ( 58.392eV) 0.1917390E+01 ( 52.175eV) 0.1917386E+01 ( 52.175eV) 0.1444715E+01 ( 39.313eV) 0.1393094E+01 ( 37.908eV) 0.1393090E+01 ( 37.908eV) 0.1292849E+01 ( 35.180eV) 0.1080431E+01 ( 29.400eV) 0.8345363E+00 ( 22.709eV) 0.8150509E+00 ( 22.179eV) 0.8150430E+00 ( 22.179eV) 0.4094706E+00 ( 11.142eV) 0.4094618E+00 ( 11.142eV) 0.1199696E+00 ( 3.265eV) -0.1607770E+00 ( -4.375eV) Brillouin zone point: 6 pathlength= 0.740396 k =< 0.455 0.000 0.000> . =< 0.698 0.000 -0.247> orbital energies: 0.3641863E+01 ( 99.101eV) 0.3612954E+01 ( 98.314eV) 0.3485422E+01 ( 94.844eV) 0.3356806E+01 ( 91.344eV) 0.3270045E+01 ( 88.983eV) 0.3270041E+01 ( 88.983eV) 0.3046203E+01 ( 82.892eV) 0.2787578E+01 ( 75.854eV) 0.2784043E+01 ( 75.758eV) 0.2784039E+01 ( 75.758eV) 0.2681953E+01 ( 72.980eV) 0.2681942E+01 ( 72.980eV) 0.2579428E+01 ( 70.190eV) 0.2448491E+01 ( 66.627eV) 0.2448484E+01 ( 66.627eV) 0.2204560E+01 ( 59.990eV) 0.1795410E+01 ( 48.856eV) 0.1795410E+01 ( 48.856eV) 0.1461576E+01 ( 39.772eV) 0.1461570E+01 ( 39.772eV) 0.1416338E+01 ( 38.541eV) 0.1317399E+01 ( 35.849eV) 0.1089191E+01 ( 29.639eV) 0.8417537E+00 ( 22.905eV) 0.8185457E+00 ( 22.274eV) 0.8185385E+00 ( 22.274eV) 0.3987197E+00 ( 10.850eV) 0.3987110E+00 ( 10.850eV) 0.2685687E-01 ( 0.731eV) -0.9489820E-01 ( -2.582eV) Brillouin zone point: 7 pathlength= 0.888475 k =< 0.545 0.000 0.000> . =< 0.838 0.000 -0.296> orbital energies: 0.3612955E+01 ( 98.314eV) 0.3485421E+01 ( 94.844eV) 0.3356807E+01 ( 91.344eV) 0.3356799E+01 ( 91.344eV) 0.3270045E+01 ( 88.983eV) 0.3270040E+01 ( 88.983eV) 0.3046202E+01 ( 82.892eV) 0.2787578E+01 ( 75.854eV) 0.2784043E+01 ( 75.758eV) 0.2784039E+01 ( 75.758eV) 0.2681953E+01 ( 72.980eV) 0.2681942E+01 ( 72.980eV) 0.2579428E+01 ( 70.190eV) 0.2448491E+01 ( 66.627eV) 0.2448484E+01 ( 66.627eV) 0.2204560E+01 ( 59.990eV) 0.1795410E+01 ( 48.856eV) 0.1795410E+01 ( 48.856eV) 0.1461577E+01 ( 39.772eV) 0.1461570E+01 ( 39.772eV) 0.1416338E+01 ( 38.541eV) 0.1317398E+01 ( 35.849eV) 0.1089191E+01 ( 29.639eV) 0.8417538E+00 ( 22.905eV) 0.8185457E+00 ( 22.274eV) 0.8185385E+00 ( 22.274eV) 0.3987198E+00 ( 10.850eV) 0.3987110E+00 ( 10.850eV) 0.2685639E-01 ( 0.731eV) -0.9489766E-01 ( -2.582eV) Brillouin zone point: 8 pathlength= 1.036554 k =< 0.636 0.000 0.000> . =< 0.977 0.000 -0.346> orbital energies: 0.3567123E+01 ( 97.067eV) 0.3431859E+01 ( 93.386eV) 0.3395140E+01 ( 92.387eV) 0.3395131E+01 ( 92.387eV) 0.3330484E+01 ( 90.628eV) 0.3277782E+01 ( 89.194eV) 0.3277782E+01 ( 89.194eV) 0.2990073E+01 ( 81.365eV) 0.2990066E+01 ( 81.364eV) 0.2826380E+01 ( 76.910eV) 0.2698689E+01 ( 73.436eV) 0.2698677E+01 ( 73.435eV) 0.2437468E+01 ( 66.327eV) 0.2229568E+01 ( 60.670eV) 0.2229564E+01 ( 60.670eV) 0.2145863E+01 ( 58.392eV) 0.1917390E+01 ( 52.175eV) 0.1917386E+01 ( 52.175eV) 0.1444715E+01 ( 39.313eV) 0.1393094E+01 ( 37.908eV) 0.1393090E+01 ( 37.908eV) 0.1292848E+01 ( 35.180eV) 0.1080431E+01 ( 29.400eV) 0.8345363E+00 ( 22.709eV) 0.8150510E+00 ( 22.179eV) 0.8150431E+00 ( 22.179eV) 0.4094706E+00 ( 11.142eV) 0.4094619E+00 ( 11.142eV) 0.1199695E+00 ( 3.265eV) -0.1607769E+00 ( -4.375eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.866965E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.962212E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.127612E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.216793E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 9 pathlength= 1.184633 k =< 0.727 0.000 0.000> . =< 1.117 0.000 -0.395> orbital energies: 0.4043952E+01 ( 110.042eV) 0.3548600E+01 ( 96.563eV) 0.3548598E+01 ( 96.563eV) 0.3537119E+01 ( 96.251eV) 0.3423698E+01 ( 93.164eV) 0.3317889E+01 ( 90.285eV) 0.3317880E+01 ( 90.285eV) 0.3125901E+01 ( 85.061eV) 0.3125892E+01 ( 85.061eV) 0.3031186E+01 ( 82.483eV) 0.2718610E+01 ( 73.978eV) 0.2718602E+01 ( 73.978eV) 0.2216190E+01 ( 60.306eV) 0.2129132E+01 ( 57.937eV) 0.2076628E+01 ( 56.508eV) 0.2076618E+01 ( 56.508eV) 0.2009929E+01 ( 54.693eV) 0.2009927E+01 ( 54.693eV) 0.1455425E+01 ( 39.604eV) 0.1344779E+01 ( 36.594eV) 0.1344778E+01 ( 36.594eV) 0.1280396E+01 ( 34.842eV) 0.1060435E+01 ( 28.856eV) 0.8180613E+00 ( 22.261eV) 0.8000565E+00 ( 21.771eV) 0.8000479E+00 ( 21.771eV) 0.4301955E+00 ( 11.706eV) 0.4301866E+00 ( 11.706eV) 0.2299438E+00 ( 6.257eV) -0.2181927E+00 ( -5.937eV) Brillouin zone point: 10 pathlength= 1.332713 k =< 0.818 0.000 0.000> . =< 1.256 0.000 -0.444> orbital energies: 0.4113654E+01 ( 111.939eV) 0.3798932E+01 ( 103.375eV) 0.3590056E+01 ( 97.691eV) 0.3420943E+01 ( 93.089eV) 0.3420920E+01 ( 93.089eV) 0.3324731E+01 ( 90.471eV) 0.3318779E+01 ( 90.309eV) 0.3204472E+01 ( 87.199eV) 0.3131570E+01 ( 85.215eV) 0.3131566E+01 ( 85.215eV) 0.2789332E+01 ( 75.902eV) 0.2789328E+01 ( 75.902eV) 0.2203045E+01 ( 59.948eV) 0.2203030E+01 ( 59.948eV) 0.2182741E+01 ( 59.396eV) 0.2016728E+01 ( 54.878eV) 0.1821395E+01 ( 49.563eV) 0.1821394E+01 ( 49.563eV) 0.1464421E+01 ( 39.849eV) 0.1349673E+01 ( 36.727eV) 0.1349672E+01 ( 36.727eV) 0.1266078E+01 ( 34.452eV) 0.1036007E+01 ( 28.191eV) 0.7877971E+00 ( 21.437eV) 0.7679556E+00 ( 20.897eV) 0.7679472E+00 ( 20.897eV) 0.4586751E+00 ( 12.481eV) 0.4586658E+00 ( 12.481eV) 0.3446576E+00 ( 9.379eV) -0.2603728E+00 ( -7.085eV) Brillouin zone point: 11 pathlength= 1.480792 k =< 0.909 0.000 0.000> . =< 1.396 0.000 -0.494> orbital energies: 0.3614445E+01 ( 98.355eV) 0.3569968E+01 ( 97.145eV) 0.3569953E+01 ( 97.144eV) 0.3481540E+01 ( 94.738eV) 0.3460292E+01 ( 94.160eV) 0.3460279E+01 ( 94.160eV) 0.3295293E+01 ( 89.670eV) 0.3126078E+01 ( 85.066eV) 0.3126076E+01 ( 85.066eV) 0.3092248E+01 ( 84.145eV) 0.2930109E+01 ( 79.733eV) 0.2930108E+01 ( 79.733eV) 0.2277487E+01 ( 61.974eV) 0.2277467E+01 ( 61.974eV) 0.2259344E+01 ( 61.480eV) 0.1866157E+01 ( 50.781eV) 0.1654409E+01 ( 45.019eV) 0.1654408E+01 ( 45.019eV) 0.1502128E+01 ( 40.875eV) 0.1408778E+01 ( 38.335eV) 0.1408778E+01 ( 38.335eV) 0.1239036E+01 ( 33.716eV) 0.1017857E+01 ( 27.698eV) 0.7424201E+00 ( 20.202eV) 0.7297911E+00 ( 19.859eV) 0.7297830E+00 ( 19.859eV) 0.4878624E+00 ( 13.276eV) 0.4878528E+00 ( 13.275eV) 0.4494247E+00 ( 12.230eV) -0.2859869E+00 ( -7.782eV) Brillouin zone point: 12 pathlength= 3.017299 k =< 0.000 0.091 0.000> . =< -0.070 0.121 -0.049> orbital energies: 0.3614444E+01 ( 98.355eV) 0.3569963E+01 ( 97.144eV) 0.3569956E+01 ( 97.144eV) 0.3481538E+01 ( 94.738eV) 0.3460294E+01 ( 94.160eV) 0.3460279E+01 ( 94.160eV) 0.3295293E+01 ( 89.670eV) 0.3126078E+01 ( 85.066eV) 0.3126076E+01 ( 85.066eV) 0.3092249E+01 ( 84.145eV) 0.2930109E+01 ( 79.733eV) 0.2930108E+01 ( 79.733eV) 0.2277487E+01 ( 61.974eV) 0.2277467E+01 ( 61.974eV) 0.2259344E+01 ( 61.480eV) 0.1866158E+01 ( 50.781eV) 0.1654409E+01 ( 45.019eV) 0.1654408E+01 ( 45.019eV) 0.1502128E+01 ( 40.875eV) 0.1408778E+01 ( 38.335eV) 0.1408777E+01 ( 38.335eV) 0.1239036E+01 ( 33.716eV) 0.1017857E+01 ( 27.698eV) 0.7424200E+00 ( 20.202eV) 0.7297913E+00 ( 19.859eV) 0.7297832E+00 ( 19.859eV) 0.4878622E+00 ( 13.276eV) 0.4878525E+00 ( 13.275eV) 0.4494243E+00 ( 12.230eV) -0.2859870E+00 ( -7.782eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.243392E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.228276E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.210283E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.105900E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 13 pathlength= 3.165378 k =< 0.091 0.091 0.000> . =< 0.070 0.121 -0.099> orbital energies: 0.3592858E+01 ( 97.767eV) 0.3563656E+01 ( 96.973eV) 0.3539189E+01 ( 96.307eV) 0.3539178E+01 ( 96.307eV) 0.3500205E+01 ( 95.246eV) 0.3383713E+01 ( 92.076eV) 0.3383704E+01 ( 92.076eV) 0.3233524E+01 ( 87.989eV) 0.3043123E+01 ( 82.808eV) 0.2968981E+01 ( 80.791eV) 0.2968979E+01 ( 80.791eV) 0.2932122E+01 ( 79.788eV) 0.2276954E+01 ( 61.960eV) 0.2255516E+01 ( 61.376eV) 0.2255502E+01 ( 61.376eV) 0.1907498E+01 ( 51.906eV) 0.1668577E+01 ( 45.405eV) 0.1559467E+01 ( 42.436eV) 0.1559467E+01 ( 42.436eV) 0.1510148E+01 ( 41.094eV) 0.1327221E+01 ( 36.116eV) 0.1244496E+01 ( 33.865eV) 0.1014711E+01 ( 27.612eV) 0.7603795E+00 ( 20.691eV) 0.7603735E+00 ( 20.691eV) 0.7031279E+00 ( 19.133eV) 0.4757971E+00 ( 12.947eV) 0.4627184E+00 ( 12.591eV) 0.4627115E+00 ( 12.591eV) -0.2831298E+00 ( -7.704eV) Brillouin zone point: 14 pathlength= 3.313457 k =< 0.182 0.091 0.000> . =< 0.209 0.121 -0.148> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531115E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354845E+01 ( 91.291eV) 0.3334561E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140537E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045874E+01 ( 55.671eV) 0.1790802E+01 ( 48.731eV) 0.1694053E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059060E+00 ( 21.930eV) 0.8050098E+00 ( 21.906eV) 0.7165333E+00 ( 19.498eV) 0.4610141E+00 ( 12.545eV) 0.4298661E+00 ( 11.697eV) 0.3806768E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) Brillouin zone point: 15 pathlength= 3.461536 k =< 0.273 0.091 0.000> . =< 0.349 0.121 -0.197> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655683E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260462E+01 ( 88.722eV) 0.3176889E+01 ( 86.448eV) 0.3080891E+01 ( 83.836eV) 0.3022063E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227258E+01 ( 60.607eV) 0.2177264E+01 ( 59.247eV) 0.2118143E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974238E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407291E+00 ( 22.878eV) 0.8404565E+00 ( 22.870eV) 0.7519989E+00 ( 20.463eV) 0.4327987E+00 ( 11.777eV) 0.4021478E+00 ( 10.943eV) 0.2712437E+00 ( 7.381eV) -0.2265353E+00 ( -6.164eV) Brillouin zone point: 16 pathlength= 3.609616 k =< 0.364 0.091 0.000> . =< 0.489 0.121 -0.247> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554689E+01 ( 96.729eV) 0.3494345E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318666E+01 ( 90.306eV) 0.3289329E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863463E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044357E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597633E+00 ( 23.396eV) 0.8552594E+00 ( 23.273eV) 0.7807118E+00 ( 21.244eV) 0.4027475E+00 ( 10.959eV) 0.3850043E+00 ( 10.477eV) 0.1607538E+00 ( 4.374eV) -0.1740890E+00 ( -4.737eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.107675E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.101865E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.984115E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.709662E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 17 pathlength= 3.757695 k =< 0.455 0.091 0.000> . =< 0.628 0.121 -0.296> orbital energies: 0.3666797E+01 ( 99.779eV) 0.3583380E+01 ( 97.509eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764688E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667014E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431203E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389092E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684493E+00 ( 23.632eV) 0.8518482E+00 ( 23.180eV) 0.7963955E+00 ( 21.671eV) 0.3799944E+00 ( 10.340eV) 0.3784843E+00 ( 10.299eV) 0.6086625E-01 ( 1.656eV) -0.1093577E+00 ( -2.976eV) Brillouin zone point: 18 pathlength= 3.905774 k =< 0.545 0.091 0.000> . =< 0.768 0.121 -0.346> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237602E+01 ( 88.100eV) 0.3180507E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673095E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503772E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415341E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697393E+00 ( 23.667eV) 0.8407095E+00 ( 22.877eV) 0.8085881E+00 ( 22.003eV) 0.3871588E+00 ( 10.535eV) 0.3637753E+00 ( 9.899eV) 0.1501052E-01 ( 0.408eV) -0.7241961E-01 ( -1.971eV) Brillouin zone point: 19 pathlength= 4.053853 k =< 0.636 0.091 0.000> . =< 0.907 0.121 -0.395> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303943E+01 ( 89.906eV) 0.3300763E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956156E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666785E+01 ( 72.567eV) 0.2652152E+01 ( 72.169eV) 0.2535554E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119110E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422449E+01 ( 38.707eV) 0.1357280E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640064E+00 ( 23.511eV) 0.8255545E+00 ( 22.465eV) 0.8210926E+00 ( 22.343eV) 0.4053679E+00 ( 11.031eV) 0.3603805E+00 ( 9.807eV) 0.9232718E-01 ( 2.512eV) -0.1317527E+00 ( -3.585eV) Brillouin zone point: 20 pathlength= 4.201932 k =< 0.727 0.091 0.000> . =< 1.047 0.121 -0.444> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595770E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400942E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184923E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531576E+01 ( 41.677eV) 0.1397537E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480179E+00 ( 23.076eV) 0.8270149E+00 ( 22.504eV) 0.8021132E+00 ( 21.827eV) 0.4322572E+00 ( 11.762eV) 0.3692759E+00 ( 10.049eV) 0.1972954E+00 ( 5.369eV) -0.1932411E+00 ( -5.258eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.838199E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.111457E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.202960E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.219722E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 21 pathlength= 4.350011 k =< 0.818 0.091 0.000> . =< 1.187 0.121 -0.494> orbital energies: 0.3827789E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564208E+01 ( 96.988eV) 0.3547590E+01 ( 96.536eV) 0.3352255E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169643E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203480E+01 ( 59.960eV) 0.2159119E+01 ( 58.753eV) 0.2132969E+01 ( 58.041eV) 0.2092237E+01 ( 56.933eV) 0.1980446E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166469E+00 ( 22.222eV) 0.8134159E+00 ( 22.134eV) 0.7672169E+00 ( 20.877eV) 0.4631446E+00 ( 12.603eV) 0.3903614E+00 ( 10.622eV) 0.3089107E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 22 pathlength= 4.498091 k =< 0.909 0.091 0.000> . =< 1.326 0.121 -0.543> orbital energies: 0.3765538E+01 ( 102.466eV) 0.3596855E+01 ( 97.876eV) 0.3596661E+01 ( 97.871eV) 0.3505503E+01 ( 95.390eV) 0.3409489E+01 ( 92.778eV) 0.3399053E+01 ( 92.494eV) 0.3396568E+01 ( 92.426eV) 0.3152290E+01 ( 85.779eV) 0.3130998E+01 ( 85.199eV) 0.3072264E+01 ( 83.601eV) 0.2854751E+01 ( 77.682eV) 0.2818810E+01 ( 76.704eV) 0.2263678E+01 ( 61.598eV) 0.2226081E+01 ( 60.575eV) 0.2200091E+01 ( 59.868eV) 0.1966335E+01 ( 53.507eV) 0.1803817E+01 ( 49.085eV) 0.1611180E+01 ( 43.843eV) 0.1587210E+01 ( 43.191eV) 0.1386340E+01 ( 37.725eV) 0.1321687E+01 ( 35.965eV) 0.1258581E+01 ( 34.248eV) 0.1023018E+01 ( 27.838eV) 0.7814803E+00 ( 21.265eV) 0.7687335E+00 ( 20.918eV) 0.7342888E+00 ( 19.981eV) 0.4873807E+00 ( 13.262eV) 0.4273462E+00 ( 11.629eV) 0.4080571E+00 ( 11.104eV) -0.2717313E+00 ( -7.394eV) Brillouin zone point: 23 pathlength= 6.034598 k =< 0.000 0.182 0.000> . =< -0.140 0.242 -0.099> orbital energies: 0.3798933E+01 ( 103.375eV) 0.3798932E+01 ( 103.375eV) 0.3590055E+01 ( 97.691eV) 0.3420937E+01 ( 93.089eV) 0.3420926E+01 ( 93.089eV) 0.3324731E+01 ( 90.471eV) 0.3318780E+01 ( 90.309eV) 0.3204472E+01 ( 87.199eV) 0.3131571E+01 ( 85.215eV) 0.3131566E+01 ( 85.215eV) 0.2789332E+01 ( 75.902eV) 0.2789328E+01 ( 75.902eV) 0.2203046E+01 ( 59.948eV) 0.2203030E+01 ( 59.948eV) 0.2182741E+01 ( 59.396eV) 0.2016728E+01 ( 54.878eV) 0.1821395E+01 ( 49.563eV) 0.1821394E+01 ( 49.563eV) 0.1464421E+01 ( 39.849eV) 0.1349673E+01 ( 36.727eV) 0.1349672E+01 ( 36.727eV) 0.1266077E+01 ( 34.452eV) 0.1036007E+01 ( 28.191eV) 0.7877972E+00 ( 21.437eV) 0.7679557E+00 ( 20.897eV) 0.7679471E+00 ( 20.897eV) 0.4586749E+00 ( 12.481eV) 0.4586657E+00 ( 12.481eV) 0.3446572E+00 ( 9.379eV) -0.2603729E+00 ( -7.085eV) Brillouin zone point: 24 pathlength= 6.182677 k =< 0.091 0.182 0.000> . =< 0.000 0.242 -0.148> orbital energies: 0.3829016E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531115E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354847E+01 ( 91.291eV) 0.3334559E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849345E+01 ( 77.535eV) 0.2773144E+01 ( 75.462eV) 0.2247585E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045872E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059060E+00 ( 21.930eV) 0.8050099E+00 ( 21.906eV) 0.7165332E+00 ( 19.498eV) 0.4610145E+00 ( 12.545eV) 0.4298661E+00 ( 11.697eV) 0.3806765E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.199823E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.219752E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.112151E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.105176E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 25 pathlength= 6.330756 k =< 0.182 0.182 0.000> . =< 0.140 0.242 -0.197> orbital energies: 0.3868890E+01 ( 105.279eV) 0.3726032E+01 ( 101.391eV) 0.3726032E+01 ( 101.391eV) 0.3420214E+01 ( 93.070eV) 0.3337949E+01 ( 90.831eV) 0.3335171E+01 ( 90.755eV) 0.3282058E+01 ( 89.310eV) 0.3282042E+01 ( 89.310eV) 0.3076832E+01 ( 83.726eV) 0.2924948E+01 ( 79.593eV) 0.2924943E+01 ( 79.592eV) 0.2662019E+01 ( 72.438eV) 0.2234223E+01 ( 60.797eV) 0.2174696E+01 ( 59.177eV) 0.2142414E+01 ( 58.299eV) 0.2142404E+01 ( 58.298eV) 0.1754972E+01 ( 47.756eV) 0.1638213E+01 ( 44.578eV) 0.1638212E+01 ( 44.578eV) 0.1553530E+01 ( 42.274eV) 0.1292913E+01 ( 35.182eV) 0.1242923E+01 ( 33.822eV) 0.9692349E+00 ( 26.374eV) 0.8571730E+00 ( 23.325eV) 0.8571655E+00 ( 23.325eV) 0.6847093E+00 ( 18.632eV) 0.4072745E+00 ( 11.083eV) 0.3947841E+00 ( 10.743eV) 0.3947782E+00 ( 10.743eV) -0.2490072E+00 ( -6.776eV) Brillouin zone point: 26 pathlength= 6.478835 k =< 0.273 0.182 0.000> . =< 0.279 0.242 -0.247> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649654E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271885E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145612E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893561E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327552E+00 ( 25.382eV) 0.9026241E+00 ( 24.562eV) 0.9015772E+00 ( 24.533eV) 0.6974314E+00 ( 18.978eV) 0.3878498E+00 ( 10.554eV) 0.3658195E+00 ( 9.955eV) 0.3103666E+00 ( 8.446eV) -0.2180533E+00 ( -5.934eV) Brillouin zone point: 27 pathlength= 6.626914 k =< 0.364 0.182 0.000> . =< 0.419 0.242 -0.296> orbital energies: 0.3667142E+01 ( 99.789eV) 0.3561072E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031577E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161140E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030811E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906974E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320860E+01 ( 35.943eV) 0.1300627E+01 ( 35.392eV) 0.9338311E+00 ( 25.411eV) 0.9273547E+00 ( 25.235eV) 0.9255170E+00 ( 25.185eV) 0.7310793E+00 ( 19.894eV) 0.3547641E+00 ( 9.654eV) 0.3484082E+00 ( 9.481eV) 0.2083265E+00 ( 5.669eV) -0.1710581E+00 ( -4.655eV) Brillouin zone point: 28 pathlength= 6.774994 k =< 0.455 0.182 0.000> . =< 0.558 0.242 -0.346> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380630E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759191E+01 ( 75.082eV) 0.2677930E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541009E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092803E+01 ( 56.949eV) 0.2076920E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849828E+00 ( 26.803eV) 0.9388831E+00 ( 25.549eV) 0.9241824E+00 ( 25.148eV) 0.7543823E+00 ( 20.528eV) 0.3444733E+00 ( 9.374eV) 0.3203737E+00 ( 8.718eV) 0.1088670E+00 ( 2.962eV) -0.1102274E+00 ( -2.999eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.101964E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.877021E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.870853E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.839225E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 29 pathlength= 6.923073 k =< 0.545 0.182 0.000> . =< 0.698 0.242 -0.395> orbital energies: 0.3498628E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433006E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124413E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038678E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837321E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610928E+01 ( 71.048eV) 0.2561134E+01 ( 69.693eV) 0.2549938E+01 ( 69.388eV) 0.2415391E+01 ( 65.727eV) 0.2400873E+01 ( 65.332eV) 0.2139379E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575425E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231783E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415116E+00 ( 25.620eV) 0.9075017E+00 ( 24.695eV) 0.7715012E+00 ( 20.994eV) 0.3541617E+00 ( 9.637eV) 0.2936402E+00 ( 7.990eV) 0.3498770E-01 ( 0.952eV) -0.5226584E-01 ( -1.422eV) Brillouin zone point: 30 pathlength= 7.071152 k =< 0.636 0.182 0.000> . =< 0.838 0.242 -0.444> orbital energies: 0.3512993E+01 ( 95.594eV) 0.3501145E+01 ( 95.272eV) 0.3491812E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088980E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609573E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489569E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971560E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371552E+00 ( 25.501eV) 0.8816755E+00 ( 23.992eV) 0.7926104E+00 ( 21.568eV) 0.3761600E+00 ( 10.236eV) 0.2787540E+00 ( 7.585eV) 0.8034554E-01 ( 2.186eV) -0.8864172E-01 ( -2.412eV) Brillouin zone point: 31 pathlength= 7.219231 k =< 0.727 0.182 0.000> . =< 0.977 0.242 -0.494> orbital energies: 0.3627124E+01 ( 98.700eV) 0.3579735E+01 ( 97.410eV) 0.3563061E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009193E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420566E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034274E+01 ( 28.144eV) 0.9192403E+00 ( 25.014eV) 0.8457380E+00 ( 23.014eV) 0.8157473E+00 ( 22.198eV) 0.4071915E+00 ( 11.080eV) 0.2781334E+00 ( 7.568eV) 0.1767209E+00 ( 4.809eV) -0.1523609E+00 ( -4.146eV) Brillouin zone point: 32 pathlength= 7.367310 k =< 0.818 0.182 0.000> . =< 1.117 0.242 -0.543> orbital energies: 0.3795584E+01 ( 103.284eV) 0.3665479E+01 ( 99.744eV) 0.3467440E+01 ( 94.355eV) 0.3461107E+01 ( 94.182eV) 0.3387155E+01 ( 92.170eV) 0.3253943E+01 ( 88.545eV) 0.3178216E+01 ( 86.484eV) 0.3106902E+01 ( 84.544eV) 0.3025134E+01 ( 82.319eV) 0.3024529E+01 ( 82.302eV) 0.2649102E+01 ( 72.086eV) 0.2642451E+01 ( 71.905eV) 0.2302257E+01 ( 62.648eV) 0.2175274E+01 ( 59.193eV) 0.2163216E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004977E+01 ( 54.559eV) 0.1724844E+01 ( 46.936eV) 0.1717699E+01 ( 46.741eV) 0.1388414E+01 ( 37.781eV) 0.1293632E+01 ( 35.202eV) 0.1251306E+01 ( 34.050eV) 0.1018363E+01 ( 27.711eV) 0.8727802E+00 ( 23.750eV) 0.8282025E+00 ( 22.537eV) 0.8015467E+00 ( 21.811eV) 0.4406631E+00 ( 11.991eV) 0.3028904E+00 ( 8.242eV) 0.2704636E+00 ( 7.360eV) -0.2042341E+00 ( -5.558eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.753688E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.171337E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.195641E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.183695E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 33 pathlength= 7.515389 k =< 0.909 0.182 0.000> . =< 1.256 0.242 -0.592> orbital energies: 0.3827787E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547586E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169643E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203480E+01 ( 59.960eV) 0.2159119E+01 ( 58.753eV) 0.2132969E+01 ( 58.041eV) 0.2092237E+01 ( 56.933eV) 0.1980446E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166470E+00 ( 22.222eV) 0.8134159E+00 ( 22.134eV) 0.7672170E+00 ( 20.877eV) 0.4631446E+00 ( 12.603eV) 0.3903616E+00 ( 10.622eV) 0.3089105E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 34 pathlength= 9.051897 k =< 0.000 0.273 0.000> . =< -0.209 0.363 -0.148> orbital energies: 0.3548598E+01 ( 96.563eV) 0.3548597E+01 ( 96.563eV) 0.3537123E+01 ( 96.251eV) 0.3423697E+01 ( 93.164eV) 0.3372003E+01 ( 91.758eV) 0.3317887E+01 ( 90.285eV) 0.3317882E+01 ( 90.285eV) 0.3125899E+01 ( 85.061eV) 0.3125894E+01 ( 85.061eV) 0.3031187E+01 ( 82.483eV) 0.2718610E+01 ( 73.978eV) 0.2718602E+01 ( 73.977eV) 0.2216191E+01 ( 60.306eV) 0.2129132E+01 ( 57.937eV) 0.2076628E+01 ( 56.508eV) 0.2076618E+01 ( 56.508eV) 0.2009929E+01 ( 54.693eV) 0.2009927E+01 ( 54.693eV) 0.1455425E+01 ( 39.604eV) 0.1344779E+01 ( 36.594eV) 0.1344778E+01 ( 36.594eV) 0.1280396E+01 ( 34.842eV) 0.1060435E+01 ( 28.856eV) 0.8180614E+00 ( 22.261eV) 0.8000565E+00 ( 21.771eV) 0.8000481E+00 ( 21.771eV) 0.4301954E+00 ( 11.706eV) 0.4301863E+00 ( 11.706eV) 0.2299437E+00 ( 6.257eV) -0.2181930E+00 ( -5.937eV) Brillouin zone point: 35 pathlength= 9.199976 k =< 0.091 0.273 0.000> . =< -0.070 0.363 -0.197> orbital energies: 0.3698495E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260463E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227258E+01 ( 60.607eV) 0.2177264E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974233E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276507E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407292E+00 ( 22.878eV) 0.8404567E+00 ( 22.870eV) 0.7519988E+00 ( 20.463eV) 0.4327990E+00 ( 11.777eV) 0.4021479E+00 ( 10.943eV) 0.2712435E+00 ( 7.381eV) -0.2265351E+00 ( -6.164eV) Brillouin zone point: 36 pathlength= 9.348055 k =< 0.182 0.273 0.000> . =< 0.070 0.363 -0.247> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145612E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828744E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338227E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625129E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327553E+00 ( 25.382eV) 0.9026242E+00 ( 24.562eV) 0.9015773E+00 ( 24.533eV) 0.6974313E+00 ( 18.978eV) 0.3878502E+00 ( 10.554eV) 0.3658195E+00 ( 9.955eV) 0.3103662E+00 ( 8.446eV) -0.2180533E+00 ( -5.934eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.208217E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.117946E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.117556E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.105897E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 1.724186300400940E-009 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 37 pathlength= 9.496134 k =< 0.273 0.273 0.000> . =< 0.209 0.363 -0.296> orbital energies: 0.4020757E+01 ( 109.411eV) 0.3597392E+01 ( 97.891eV) 0.3597382E+01 ( 97.891eV) 0.3484106E+01 ( 94.808eV) 0.3217482E+01 ( 87.553eV) 0.3091409E+01 ( 84.122eV) 0.3054488E+01 ( 83.118eV) 0.3054486E+01 ( 83.117eV) 0.3053986E+01 ( 83.104eV) 0.2930698E+01 ( 79.749eV) 0.2930691E+01 ( 79.749eV) 0.2482197E+01 ( 67.545eV) 0.2418459E+01 ( 65.810eV) 0.2213488E+01 ( 60.233eV) 0.2012025E+01 ( 54.750eV) 0.2012020E+01 ( 54.750eV) 0.1864964E+01 ( 50.749eV) 0.1755536E+01 ( 47.771eV) 0.1755534E+01 ( 47.771eV) 0.1625810E+01 ( 44.241eV) 0.1347211E+01 ( 36.660eV) 0.1269401E+01 ( 34.542eV) 0.9623792E+00 ( 26.188eV) 0.9623704E+00 ( 26.188eV) 0.8617540E+00 ( 23.450eV) 0.6673540E+00 ( 18.160eV) 0.3345838E+00 ( 9.105eV) 0.3345783E+00 ( 9.104eV) 0.3119353E+00 ( 8.488eV) -0.1928796E+00 ( -5.249eV) Brillouin zone point: 38 pathlength= 9.644213 k =< 0.364 0.273 0.000> . =< 0.349 0.363 -0.346> orbital energies: 0.3839372E+01 ( 104.475eV) 0.3560160E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422384E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033511E+01 ( 82.547eV) 0.2994729E+01 ( 81.491eV) 0.2988862E+01 ( 81.332eV) 0.2892713E+01 ( 78.715eV) 0.2873473E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851767E+01 ( 50.390eV) 0.1739059E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002138E+01 ( 27.270eV) 0.1000979E+01 ( 27.238eV) 0.8304301E+00 ( 22.597eV) 0.6834501E+00 ( 18.598eV) 0.3147861E+00 ( 8.566eV) 0.3040189E+00 ( 8.273eV) 0.2393761E+00 ( 6.514eV) -0.1516043E+00 ( -4.125eV) Brillouin zone point: 39 pathlength= 9.792293 k =< 0.455 0.273 0.000> . =< 0.489 0.363 -0.395> orbital energies: 0.3595609E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351042E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606026E+00 ( 23.418eV) 0.7133565E+00 ( 19.412eV) 0.3089292E+00 ( 8.406eV) 0.2585254E+00 ( 7.035eV) 0.1561558E+00 ( 4.249eV) -0.9582120E-01 ( -2.607eV) Brillouin zone point: 40 pathlength= 9.940372 k =< 0.545 0.273 0.000> . =< 0.628 0.363 -0.444> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281076E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127901E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754387E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489650E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026824E+01 ( 27.942eV) 0.9930322E+00 ( 27.022eV) 0.9481852E+00 ( 25.802eV) 0.7324395E+00 ( 19.931eV) 0.3175430E+00 ( 8.641eV) 0.2184211E+00 ( 5.944eV) 0.7870623E-01 ( 2.142eV) -0.3316465E-01 ( -0.902eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.964395E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.886199E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.837107E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.624493E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 41 pathlength= 10.088451 k =< 0.636 0.273 0.000> . =< 0.768 0.363 -0.494> orbital energies: 0.3591151E+01 ( 97.721eV) 0.3453031E+01 ( 93.962eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082292E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778647E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620435E+01 ( 71.306eV) 0.2539355E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997052E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050832E+01 ( 28.595eV) 0.1020502E+01 ( 27.769eV) 0.9575237E+00 ( 26.056eV) 0.7551908E+00 ( 20.550eV) 0.3395171E+00 ( 9.239eV) 0.1928168E+00 ( 5.247eV) 0.8371317E-01 ( 2.278eV) -0.3527157E-01 ( -0.960eV) Brillouin zone point: 42 pathlength= 10.236530 k =< 0.727 0.273 0.000> . =< 0.907 0.363 -0.543> orbital energies: 0.3690463E+01 ( 100.423eV) 0.3495922E+01 ( 95.130eV) 0.3394917E+01 ( 92.381eV) 0.3361807E+01 ( 91.480eV) 0.3134175E+01 ( 85.286eV) 0.3053137E+01 ( 83.081eV) 0.2952429E+01 ( 80.340eV) 0.2939086E+01 ( 79.977eV) 0.2837646E+01 ( 77.217eV) 0.2703954E+01 ( 73.579eV) 0.2638203E+01 ( 71.790eV) 0.2594343E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424120E+01 ( 65.964eV) 0.2120562E+01 ( 57.704eV) 0.2107323E+01 ( 57.344eV) 0.2073037E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744668E+01 ( 47.475eV) 0.1440544E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197902E+01 ( 32.597eV) 0.1035840E+01 ( 28.187eV) 0.9995920E+00 ( 27.200eV) 0.9054161E+00 ( 24.638eV) 0.7856051E+00 ( 21.378eV) 0.3717034E+00 ( 10.115eV) 0.1960330E+00 ( 5.334eV) 0.1561333E+00 ( 4.249eV) -0.9729972E-01 ( -2.648eV) Brillouin zone point: 43 pathlength= 10.384609 k =< 0.818 0.273 0.000> . =< 1.047 0.363 -0.592> orbital energies: 0.3627124E+01 ( 98.700eV) 0.3579734E+01 ( 97.410eV) 0.3563062E+01 ( 96.957eV) 0.3362038E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009192E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420566E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192400E+00 ( 25.014eV) 0.8457381E+00 ( 23.014eV) 0.8157471E+00 ( 22.198eV) 0.4071914E+00 ( 11.080eV) 0.2781338E+00 ( 7.568eV) 0.1767204E+00 ( 4.809eV) -0.1523611E+00 ( -4.146eV) Brillouin zone point: 44 pathlength= 10.532688 k =< 0.909 0.273 0.000> . =< 1.187 0.363 -0.642> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595770E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400941E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184924E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973649E+01 ( 53.706eV) 0.1959089E+01 ( 53.310eV) 0.1531576E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480182E+00 ( 23.076eV) 0.8270149E+00 ( 22.504eV) 0.8021134E+00 ( 21.827eV) 0.4322569E+00 ( 11.762eV) 0.3692758E+00 ( 10.049eV) 0.1972956E+00 ( 5.369eV) -0.1932411E+00 ( -5.258eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.155475E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.187367E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.192739E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.199373E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 45 pathlength= 12.069196 k =< 0.000 0.364 0.000> . =< -0.279 0.484 -0.197> orbital energies: 0.3567123E+01 ( 97.067eV) 0.3431860E+01 ( 93.386eV) 0.3395141E+01 ( 92.387eV) 0.3395131E+01 ( 92.387eV) 0.3330484E+01 ( 90.628eV) 0.3277782E+01 ( 89.194eV) 0.3277781E+01 ( 89.194eV) 0.2990074E+01 ( 81.365eV) 0.2990065E+01 ( 81.364eV) 0.2826380E+01 ( 76.910eV) 0.2698689E+01 ( 73.436eV) 0.2698677E+01 ( 73.435eV) 0.2437468E+01 ( 66.327eV) 0.2229567E+01 ( 60.670eV) 0.2229564E+01 ( 60.670eV) 0.2145863E+01 ( 58.392eV) 0.1917390E+01 ( 52.175eV) 0.1917385E+01 ( 52.175eV) 0.1444715E+01 ( 39.313eV) 0.1393094E+01 ( 37.908eV) 0.1393090E+01 ( 37.908eV) 0.1292849E+01 ( 35.180eV) 0.1080431E+01 ( 29.400eV) 0.8345364E+00 ( 22.709eV) 0.8150508E+00 ( 22.179eV) 0.8150431E+00 ( 22.179eV) 0.4094707E+00 ( 11.142eV) 0.4094617E+00 ( 11.142eV) 0.1199694E+00 ( 3.265eV) -0.1607771E+00 ( -4.375eV) Brillouin zone point: 46 pathlength= 12.217275 k =< 0.091 0.364 0.000> . =< -0.140 0.484 -0.247> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021371E+01 ( 82.216eV) 0.2863460E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212058E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044358E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597636E+00 ( 23.396eV) 0.8552595E+00 ( 23.273eV) 0.7807119E+00 ( 21.244eV) 0.4027477E+00 ( 10.959eV) 0.3850043E+00 ( 10.477eV) 0.1607536E+00 ( 4.374eV) -0.1740889E+00 ( -4.737eV) Brillouin zone point: 47 pathlength= 12.365354 k =< 0.182 0.364 0.000> . =< 0.000 0.484 -0.296> orbital energies: 0.3701123E+01 ( 100.713eV) 0.3561073E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187406E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031578E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851479E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511033E+01 ( 68.329eV) 0.2161141E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906974E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320866E+01 ( 35.943eV) 0.1300621E+01 ( 35.392eV) 0.9338311E+00 ( 25.411eV) 0.9273549E+00 ( 25.235eV) 0.9255170E+00 ( 25.185eV) 0.7310792E+00 ( 19.894eV) 0.3547649E+00 ( 9.654eV) 0.3484081E+00 ( 9.481eV) 0.2083256E+00 ( 5.669eV) -0.1710583E+00 ( -4.655eV) Brillouin zone point: 48 pathlength= 12.513433 k =< 0.273 0.364 0.000> . =< 0.140 0.484 -0.346> orbital energies: 0.3839372E+01 ( 104.475eV) 0.3560160E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422384E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033511E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988862E+01 ( 81.332eV) 0.2892711E+01 ( 78.715eV) 0.2873473E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964838E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851767E+01 ( 50.390eV) 0.1739060E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002138E+01 ( 27.270eV) 0.1000979E+01 ( 27.238eV) 0.8304302E+00 ( 22.597eV) 0.6834498E+00 ( 18.598eV) 0.3147861E+00 ( 8.566eV) 0.3040194E+00 ( 8.273eV) 0.2393757E+00 ( 6.514eV) -0.1516042E+00 ( -4.125eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.128373E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.107066E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.105245E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106614E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 49 pathlength= 12.661512 k =< 0.364 0.364 0.000> . =< 0.279 0.484 -0.395> orbital energies: 0.3739542E+01 ( 101.759eV) 0.3546362E+01 ( 96.502eV) 0.3409674E+01 ( 92.783eV) 0.3409661E+01 ( 92.782eV) 0.3299654E+01 ( 89.789eV) 0.3020219E+01 ( 82.185eV) 0.3014124E+01 ( 82.019eV) 0.3014114E+01 ( 82.019eV) 0.2780537E+01 ( 75.663eV) 0.2752039E+01 ( 74.887eV) 0.2752035E+01 ( 74.887eV) 0.2658364E+01 ( 72.338eV) 0.2247777E+01 ( 61.166eV) 0.2202830E+01 ( 59.943eV) 0.2022247E+01 ( 55.029eV) 0.2019652E+01 ( 54.958eV) 0.2019652E+01 ( 54.958eV) 0.1792941E+01 ( 48.789eV) 0.1792935E+01 ( 48.789eV) 0.1726947E+01 ( 46.993eV) 0.1382119E+01 ( 37.610eV) 0.1318783E+01 ( 35.886eV) 0.1059088E+01 ( 28.819eV) 0.1059078E+01 ( 28.819eV) 0.7670263E+00 ( 20.872eV) 0.6603404E+00 ( 17.969eV) 0.2918200E+00 ( 7.941eV) 0.2918150E+00 ( 7.941eV) 0.2014773E+00 ( 5.483eV) -0.1161500E+00 ( -3.161eV) Brillouin zone point: 50 pathlength= 12.809591 k =< 0.455 0.364 0.000> . =< 0.419 0.484 -0.444> orbital energies: 0.3804435E+01 ( 103.525eV) 0.3585909E+01 ( 97.578eV) 0.3444533E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257087E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505735E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083635E+01 ( 29.487eV) 0.7562002E+00 ( 20.577eV) 0.6816300E+00 ( 18.548eV) 0.2826425E+00 ( 7.691eV) 0.2540896E+00 ( 6.914eV) 0.1433305E+00 ( 3.900eV) -0.6593185E-01 ( -1.794eV) Brillouin zone point: 51 pathlength= 12.957671 k =< 0.545 0.364 0.000> . =< 0.558 0.484 -0.494> orbital energies: 0.3586199E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233145E+01 ( 87.979eV) 0.3082596E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555958E+01 ( 42.340eV) 0.1398301E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094860E+01 ( 29.793eV) 0.1071174E+01 ( 29.148eV) 0.8231301E+00 ( 22.399eV) 0.7034932E+00 ( 19.143eV) 0.2883778E+00 ( 7.847eV) 0.1926517E+00 ( 5.242eV) 0.9013954E-01 ( 2.453eV) -0.5302761E-02 ( -0.144eV) Brillouin zone point: 52 pathlength= 13.105750 k =< 0.636 0.364 0.000> . =< 0.698 0.484 -0.543> orbital energies: 0.3871879E+01 ( 105.360eV) 0.3450406E+01 ( 93.891eV) 0.3419972E+01 ( 93.063eV) 0.3317863E+01 ( 90.284eV) 0.3087144E+01 ( 84.006eV) 0.3083975E+01 ( 83.920eV) 0.2970688E+01 ( 80.837eV) 0.2897578E+01 ( 78.848eV) 0.2664785E+01 ( 72.513eV) 0.2652395E+01 ( 72.176eV) 0.2598644E+01 ( 70.713eV) 0.2447416E+01 ( 66.598eV) 0.2436229E+01 ( 66.294eV) 0.2313806E+01 ( 62.962eV) 0.2276010E+01 ( 61.934eV) 0.2213730E+01 ( 60.239eV) 0.2044341E+01 ( 55.630eV) 0.1988764E+01 ( 54.117eV) 0.1782754E+01 ( 48.512eV) 0.1447325E+01 ( 39.384eV) 0.1425376E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083778E+01 ( 29.491eV) 0.1026476E+01 ( 27.932eV) 0.9362881E+00 ( 25.478eV) 0.7241038E+00 ( 19.704eV) 0.3081905E+00 ( 8.386eV) 0.1499910E+00 ( 4.081eV) 0.7689647E-01 ( 2.092eV) 0.1670474E-01 ( 0.455eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.837054E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.888533E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.771836E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.171914E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 53 pathlength= 13.253829 k =< 0.727 0.364 0.000> . =< 0.838 0.484 -0.592> orbital energies: 0.3591151E+01 ( 97.721eV) 0.3453031E+01 ( 93.963eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082293E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620435E+01 ( 71.306eV) 0.2539355E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050832E+01 ( 28.595eV) 0.1020502E+01 ( 27.770eV) 0.9575238E+00 ( 26.056eV) 0.7551907E+00 ( 20.550eV) 0.3395170E+00 ( 9.239eV) 0.1928174E+00 ( 5.247eV) 0.8371295E-01 ( 2.278eV) -0.3527192E-01 ( -0.960eV) Brillouin zone point: 54 pathlength= 13.401908 k =< 0.818 0.364 0.000> . =< 0.977 0.484 -0.642> orbital energies: 0.3512993E+01 ( 95.594eV) 0.3501146E+01 ( 95.272eV) 0.3491812E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088980E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752219E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489569E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371556E+00 ( 25.502eV) 0.8816756E+00 ( 23.992eV) 0.7926104E+00 ( 21.568eV) 0.3761601E+00 ( 10.236eV) 0.2787543E+00 ( 7.585eV) 0.8034540E-01 ( 2.186eV) -0.8864152E-01 ( -2.412eV) Brillouin zone point: 55 pathlength= 13.549987 k =< 0.909 0.364 0.000> . =< 1.117 0.484 -0.691> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303943E+01 ( 89.906eV) 0.3300763E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652153E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357279E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640067E+00 ( 23.511eV) 0.8255547E+00 ( 22.465eV) 0.8210926E+00 ( 22.343eV) 0.4053679E+00 ( 11.031eV) 0.3603806E+00 ( 9.807eV) 0.9232708E-01 ( 2.512eV) -0.1317524E+00 ( -3.585eV) Brillouin zone point: 56 pathlength= 15.086494 k =< 0.000 0.455 0.000> . =< -0.349 0.605 -0.247> orbital energies: 0.3612954E+01 ( 98.314eV) 0.3485423E+01 ( 94.844eV) 0.3356804E+01 ( 91.344eV) 0.3356801E+01 ( 91.344eV) 0.3270043E+01 ( 88.983eV) 0.3270041E+01 ( 88.983eV) 0.3046203E+01 ( 82.892eV) 0.2787578E+01 ( 75.854eV) 0.2784043E+01 ( 75.758eV) 0.2784039E+01 ( 75.758eV) 0.2681953E+01 ( 72.980eV) 0.2681942E+01 ( 72.980eV) 0.2579428E+01 ( 70.190eV) 0.2448491E+01 ( 66.627eV) 0.2448484E+01 ( 66.627eV) 0.2204560E+01 ( 59.990eV) 0.1795410E+01 ( 48.856eV) 0.1795410E+01 ( 48.856eV) 0.1461576E+01 ( 39.772eV) 0.1461569E+01 ( 39.772eV) 0.1416338E+01 ( 38.541eV) 0.1317399E+01 ( 35.849eV) 0.1089191E+01 ( 29.639eV) 0.8417539E+00 ( 22.905eV) 0.8185457E+00 ( 22.274eV) 0.8185386E+00 ( 22.274eV) 0.3987199E+00 ( 10.850eV) 0.3987109E+00 ( 10.850eV) 0.2685654E-01 ( 0.731eV) -0.9489804E-01 ( -2.582eV) output psi filename:./perm7/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: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.157448E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.178789E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.187085E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106465E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 57 pathlength= 15.234574 k =< 0.091 0.455 0.000> . =< -0.209 0.605 -0.296> orbital energies: 0.3622202E+01 ( 98.566eV) 0.3583379E+01 ( 97.509eV) 0.3354176E+01 ( 91.272eV) 0.3274788E+01 ( 89.112eV) 0.3270771E+01 ( 89.003eV) 0.3168272E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389091E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684496E+00 ( 23.632eV) 0.8518484E+00 ( 23.180eV) 0.7963954E+00 ( 21.671eV) 0.3799944E+00 ( 10.340eV) 0.3784845E+00 ( 10.299eV) 0.6086597E-01 ( 1.656eV) -0.1093576E+00 ( -2.976eV) Brillouin zone point: 58 pathlength= 15.382653 k =< 0.182 0.455 0.000> . =< -0.070 0.605 -0.346> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380630E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759190E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541009E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092802E+01 ( 56.948eV) 0.2076922E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849815E+00 ( 26.803eV) 0.9388844E+00 ( 25.549eV) 0.9241825E+00 ( 25.148eV) 0.7543827E+00 ( 20.528eV) 0.3444734E+00 ( 9.374eV) 0.3203739E+00 ( 8.718eV) 0.1088668E+00 ( 2.962eV) -0.1102270E+00 ( -2.999eV) Brillouin zone point: 59 pathlength= 15.530732 k =< 0.273 0.455 0.000> . =< 0.070 0.605 -0.395> orbital energies: 0.3595609E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754512E+01 ( 74.955eV) 0.2709459E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105267E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365292E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606024E+00 ( 23.418eV) 0.7133563E+00 ( 19.412eV) 0.3089292E+00 ( 8.406eV) 0.2585258E+00 ( 7.035eV) 0.1561555E+00 ( 4.249eV) -0.9582123E-01 ( -2.607eV) Brillouin zone point: 60 pathlength= 15.678811 k =< 0.364 0.455 0.000> . =< 0.209 0.605 -0.444> orbital energies: 0.3737752E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444530E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257082E+01 ( 88.630eV) 0.3145345E+01 ( 85.590eV) 0.3051273E+01 ( 83.030eV) 0.2943291E+01 ( 80.092eV) 0.2742805E+01 ( 74.636eV) 0.2628599E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083635E+01 ( 29.487eV) 0.7562003E+00 ( 20.577eV) 0.6816299E+00 ( 18.548eV) 0.2826425E+00 ( 7.691eV) 0.2540897E+00 ( 6.914eV) 0.1433303E+00 ( 3.900eV) -0.6593182E-01 ( -1.794eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 61 == == Optimizing Brillouin Zone Point: 62 == == Optimizing Brillouin Zone Point: 63 == == Optimizing Brillouin Zone Point: 64 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.110894E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.776773E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.808029E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.925915E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 61 pathlength= 15.826890 k =< 0.455 0.455 0.000> . =< 0.349 0.605 -0.494> orbital energies: 0.3698120E+01 ( 100.632eV) 0.3479049E+01 ( 94.670eV) 0.3456663E+01 ( 94.061eV) 0.3272685E+01 ( 89.055eV) 0.3272672E+01 ( 89.055eV) 0.3266810E+01 ( 88.895eV) 0.3090111E+01 ( 84.087eV) 0.3090101E+01 ( 84.087eV) 0.2529164E+01 ( 68.823eV) 0.2508272E+01 ( 68.254eV) 0.2478536E+01 ( 67.445eV) 0.2478534E+01 ( 67.445eV) 0.2337884E+01 ( 63.618eV) 0.2224128E+01 ( 60.522eV) 0.2219087E+01 ( 60.385eV) 0.2219086E+01 ( 60.385eV) 0.2015567E+01 ( 54.847eV) 0.1856895E+01 ( 50.529eV) 0.1727082E+01 ( 46.997eV) 0.1727079E+01 ( 46.997eV) 0.1385128E+01 ( 37.692eV) 0.1360772E+01 ( 37.029eV) 0.1124033E+01 ( 30.587eV) 0.1124021E+01 ( 30.586eV) 0.7042510E+00 ( 19.164eV) 0.6706648E+00 ( 18.250eV) 0.2697559E+00 ( 7.340eV) 0.2697508E+00 ( 7.340eV) 0.8698040E-01 ( 2.367eV) -0.2138525E-01 ( -0.582eV) Brillouin zone point: 62 pathlength= 15.974970 k =< 0.545 0.455 0.000> . =< 0.489 0.605 -0.543> orbital energies: 0.3792051E+01 ( 103.188eV) 0.3630114E+01 ( 98.781eV) 0.3485177E+01 ( 94.837eV) 0.3392225E+01 ( 92.308eV) 0.3240468E+01 ( 88.178eV) 0.3141482E+01 ( 85.485eV) 0.3108622E+01 ( 84.591eV) 0.3003045E+01 ( 81.718eV) 0.2538773E+01 ( 69.084eV) 0.2468566E+01 ( 67.174eV) 0.2433708E+01 ( 66.225eV) 0.2398089E+01 ( 65.256eV) 0.2385680E+01 ( 64.918eV) 0.2328299E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233724E+01 ( 60.783eV) 0.2009186E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742196E+01 ( 47.408eV) 0.1651251E+01 ( 44.933eV) 0.1383500E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126305E+01 ( 30.649eV) 0.1119300E+01 ( 30.458eV) 0.7235341E+00 ( 19.689eV) 0.6887168E+00 ( 18.741eV) 0.2717221E+00 ( 7.394eV) 0.2398391E+00 ( 6.526eV) 0.3655670E-01 ( 0.995eV) 0.3362475E-01 ( 0.915eV) Brillouin zone point: 63 pathlength= 16.123049 k =< 0.636 0.455 0.000> . =< 0.628 0.605 -0.592> orbital energies: 0.3586199E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082596E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707050E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297633E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177798E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555959E+01 ( 42.340eV) 0.1398301E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071174E+01 ( 29.148eV) 0.8231302E+00 ( 22.399eV) 0.7034932E+00 ( 19.143eV) 0.2883779E+00 ( 7.847eV) 0.1926518E+00 ( 5.242eV) 0.9013946E-01 ( 2.453eV) -0.5302548E-02 ( -0.144eV) Brillouin zone point: 64 pathlength= 16.271128 k =< 0.727 0.455 0.000> . =< 0.768 0.605 -0.642> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127900E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754387E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356977E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489650E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230114E+01 ( 33.473eV) 0.1026825E+01 ( 27.942eV) 0.9930323E+00 ( 27.022eV) 0.9481848E+00 ( 25.802eV) 0.7324389E+00 ( 19.931eV) 0.3175430E+00 ( 8.641eV) 0.2184213E+00 ( 5.944eV) 0.7870515E-01 ( 2.142eV) -0.3316383E-01 ( -0.902eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 65 == == Optimizing Brillouin Zone Point: 66 == == Optimizing Brillouin Zone Point: 67 == == Optimizing Brillouin Zone Point: 68 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.965104E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.941507E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.168123E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.159895E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 65 pathlength= 16.419207 k =< 0.818 0.455 0.000> . =< 0.907 0.605 -0.691> orbital energies: 0.3498628E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433007E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124413E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038677E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837319E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561136E+01 ( 69.693eV) 0.2549936E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400872E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231783E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415116E+00 ( 25.620eV) 0.9075019E+00 ( 24.695eV) 0.7715012E+00 ( 20.994eV) 0.3541617E+00 ( 9.637eV) 0.2936404E+00 ( 7.990eV) 0.3498715E-01 ( 0.952eV) -0.5226552E-01 ( -1.422eV) Brillouin zone point: 66 pathlength= 16.567286 k =< 0.909 0.455 0.000> . =< 1.047 0.605 -0.740> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237602E+01 ( 88.100eV) 0.3180506E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817125E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415341E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697399E+00 ( 23.667eV) 0.8407098E+00 ( 22.877eV) 0.8085880E+00 ( 22.003eV) 0.3871588E+00 ( 10.535eV) 0.3637755E+00 ( 9.899eV) 0.1501033E-01 ( 0.408eV) -0.7241927E-01 ( -1.971eV) Brillouin zone point: 67 pathlength= 18.103793 k =< 0.000 0.545 0.000> . =< -0.419 0.725 -0.296> orbital energies: 0.3612954E+01 ( 98.314eV) 0.3485422E+01 ( 94.844eV) 0.3356804E+01 ( 91.344eV) 0.3356802E+01 ( 91.344eV) 0.3270043E+01 ( 88.983eV) 0.3270041E+01 ( 88.983eV) 0.3046203E+01 ( 82.892eV) 0.2787578E+01 ( 75.854eV) 0.2784044E+01 ( 75.758eV) 0.2784039E+01 ( 75.758eV) 0.2681953E+01 ( 72.980eV) 0.2681942E+01 ( 72.980eV) 0.2579428E+01 ( 70.190eV) 0.2448491E+01 ( 66.627eV) 0.2448484E+01 ( 66.627eV) 0.2204561E+01 ( 59.990eV) 0.1795410E+01 ( 48.856eV) 0.1795410E+01 ( 48.856eV) 0.1461577E+01 ( 39.772eV) 0.1461570E+01 ( 39.772eV) 0.1416338E+01 ( 38.541eV) 0.1317399E+01 ( 35.849eV) 0.1089191E+01 ( 29.639eV) 0.8417539E+00 ( 22.905eV) 0.8185458E+00 ( 22.274eV) 0.8185387E+00 ( 22.274eV) 0.3987199E+00 ( 10.850eV) 0.3987110E+00 ( 10.850eV) 0.2685656E-01 ( 0.731eV) -0.9489803E-01 ( -2.582eV) Brillouin zone point: 68 pathlength= 18.251873 k =< 0.091 0.545 0.000> . =< -0.279 0.725 -0.346> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237602E+01 ( 88.100eV) 0.3180507E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817125E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415341E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697396E+00 ( 23.667eV) 0.8407097E+00 ( 22.877eV) 0.8085879E+00 ( 22.003eV) 0.3871588E+00 ( 10.535eV) 0.3637755E+00 ( 9.899eV) 0.1501010E-01 ( 0.408eV) -0.7241936E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 69 == == Optimizing Brillouin Zone Point: 70 == == Optimizing Brillouin Zone Point: 71 == == Optimizing Brillouin Zone Point: 72 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.188098E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.192024E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.114639E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.897147E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 69 pathlength= 18.399952 k =< 0.182 0.545 0.000> . =< -0.140 0.725 -0.395> orbital energies: 0.3498628E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433006E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124413E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038678E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837319E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561136E+01 ( 69.693eV) 0.2549936E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400872E+01 ( 65.332eV) 0.2139379E+01 ( 58.216eV) 0.1991596E+01 ( 54.195eV) 0.1855592E+01 ( 50.494eV) 0.1575425E+01 ( 42.870eV) 0.1456057E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231783E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415116E+00 ( 25.620eV) 0.9075018E+00 ( 24.695eV) 0.7715010E+00 ( 20.994eV) 0.3541615E+00 ( 9.637eV) 0.2936404E+00 ( 7.990eV) 0.3498703E-01 ( 0.952eV) -0.5226567E-01 ( -1.422eV) Brillouin zone point: 70 pathlength= 18.548031 k =< 0.273 0.545 0.000> . =< 0.000 0.725 -0.444> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127901E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754387E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489650E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026825E+01 ( 27.942eV) 0.9930322E+00 ( 27.022eV) 0.9481848E+00 ( 25.802eV) 0.7324389E+00 ( 19.931eV) 0.3175429E+00 ( 8.641eV) 0.2184213E+00 ( 5.944eV) 0.7870582E-01 ( 2.142eV) -0.3316478E-01 ( -0.902eV) Brillouin zone point: 71 pathlength= 18.696110 k =< 0.364 0.545 0.000> . =< 0.140 0.725 -0.494> orbital energies: 0.3586198E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527418E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082596E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472228E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555958E+01 ( 42.340eV) 0.1398302E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071174E+01 ( 29.148eV) 0.8231302E+00 ( 22.399eV) 0.7034932E+00 ( 19.143eV) 0.2883779E+00 ( 7.847eV) 0.1926518E+00 ( 5.242eV) 0.9013945E-01 ( 2.453eV) -0.5302502E-02 ( -0.144eV) Brillouin zone point: 72 pathlength= 18.844189 k =< 0.455 0.545 0.000> . =< 0.279 0.725 -0.543> orbital energies: 0.3792051E+01 ( 103.188eV) 0.3630114E+01 ( 98.781eV) 0.3485177E+01 ( 94.837eV) 0.3392225E+01 ( 92.308eV) 0.3240468E+01 ( 88.178eV) 0.3141482E+01 ( 85.485eV) 0.3108622E+01 ( 84.591eV) 0.3003045E+01 ( 81.718eV) 0.2538773E+01 ( 69.084eV) 0.2468566E+01 ( 67.174eV) 0.2433708E+01 ( 66.225eV) 0.2398089E+01 ( 65.256eV) 0.2385680E+01 ( 64.918eV) 0.2328299E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233724E+01 ( 60.783eV) 0.2009186E+01 ( 54.673eV) 0.1939478E+01 ( 52.776eV) 0.1742196E+01 ( 47.408eV) 0.1651251E+01 ( 44.933eV) 0.1383500E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126305E+01 ( 30.649eV) 0.1119300E+01 ( 30.458eV) 0.7235344E+00 ( 19.689eV) 0.6887166E+00 ( 18.741eV) 0.2717222E+00 ( 7.394eV) 0.2398393E+00 ( 6.526eV) 0.3655674E-01 ( 0.995eV) 0.3362487E-01 ( 0.915eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 73 == == Optimizing Brillouin Zone Point: 74 == == Optimizing Brillouin Zone Point: 75 == == Optimizing Brillouin Zone Point: 76 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.757898E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.705966E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.712754E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.904237E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 73 pathlength= 18.992268 k =< 0.545 0.545 0.000> . =< 0.419 0.725 -0.592> orbital energies: 0.3698120E+01 ( 100.632eV) 0.3479049E+01 ( 94.670eV) 0.3456663E+01 ( 94.061eV) 0.3272685E+01 ( 89.055eV) 0.3272672E+01 ( 89.055eV) 0.3266810E+01 ( 88.895eV) 0.3090111E+01 ( 84.087eV) 0.3090101E+01 ( 84.087eV) 0.2529164E+01 ( 68.823eV) 0.2508272E+01 ( 68.254eV) 0.2478536E+01 ( 67.445eV) 0.2478534E+01 ( 67.445eV) 0.2337883E+01 ( 63.618eV) 0.2224128E+01 ( 60.522eV) 0.2219087E+01 ( 60.385eV) 0.2219086E+01 ( 60.385eV) 0.2015567E+01 ( 54.847eV) 0.1856895E+01 ( 50.529eV) 0.1727082E+01 ( 46.997eV) 0.1727079E+01 ( 46.997eV) 0.1385128E+01 ( 37.692eV) 0.1360772E+01 ( 37.029eV) 0.1124033E+01 ( 30.587eV) 0.1124021E+01 ( 30.586eV) 0.7042510E+00 ( 19.164eV) 0.6706648E+00 ( 18.250eV) 0.2697559E+00 ( 7.340eV) 0.2697508E+00 ( 7.340eV) 0.8698040E-01 ( 2.367eV) -0.2138524E-01 ( -0.582eV) Brillouin zone point: 74 pathlength= 19.140348 k =< 0.636 0.545 0.000> . =< 0.558 0.725 -0.642> orbital energies: 0.3737753E+01 ( 101.710eV) 0.3585909E+01 ( 97.578eV) 0.3444534E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257087E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083635E+01 ( 29.487eV) 0.7562003E+00 ( 20.577eV) 0.6816299E+00 ( 18.548eV) 0.2826425E+00 ( 7.691eV) 0.2540897E+00 ( 6.914eV) 0.1433303E+00 ( 3.900eV) -0.6593182E-01 ( -1.794eV) Brillouin zone point: 75 pathlength= 19.288427 k =< 0.727 0.545 0.000> . =< 0.698 0.725 -0.691> orbital energies: 0.3595609E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606023E+00 ( 23.418eV) 0.7133567E+00 ( 19.412eV) 0.3089292E+00 ( 8.406eV) 0.2585253E+00 ( 7.035eV) 0.1561558E+00 ( 4.249eV) -0.9582104E-01 ( -2.607eV) Brillouin zone point: 76 pathlength= 19.436506 k =< 0.818 0.545 0.000> . =< 0.838 0.725 -0.740> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494576E+01 ( 95.093eV) 0.3421230E+01 ( 93.097eV) 0.3380631E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759190E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541009E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092803E+01 ( 56.949eV) 0.2076921E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567976E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849831E+00 ( 26.803eV) 0.9388836E+00 ( 25.549eV) 0.9241825E+00 ( 25.148eV) 0.7543821E+00 ( 20.528eV) 0.3444734E+00 ( 9.374eV) 0.3203739E+00 ( 8.718eV) 0.1088670E+00 ( 2.962eV) -0.1102272E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 77 == == Optimizing Brillouin Zone Point: 78 == == Optimizing Brillouin Zone Point: 79 == == Optimizing Brillouin Zone Point: 80 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.979938E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.166749E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.175499E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.186346E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 77 pathlength= 19.584585 k =< 0.909 0.545 0.000> . =< 0.977 0.725 -0.790> orbital energies: 0.3622204E+01 ( 98.566eV) 0.3583379E+01 ( 97.509eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270771E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764688E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431203E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389091E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684496E+00 ( 23.632eV) 0.8518484E+00 ( 23.180eV) 0.7963954E+00 ( 21.671eV) 0.3799944E+00 ( 10.340eV) 0.3784845E+00 ( 10.299eV) 0.6086598E-01 ( 1.656eV) -0.1093576E+00 ( -2.976eV) Brillouin zone point: 78 pathlength= 21.121092 k =< 0.000 0.636 0.000> . =< -0.489 0.846 -0.346> orbital energies: 0.3567123E+01 ( 97.067eV) 0.3431859E+01 ( 93.386eV) 0.3395138E+01 ( 92.387eV) 0.3395134E+01 ( 92.387eV) 0.3330484E+01 ( 90.628eV) 0.3277782E+01 ( 89.194eV) 0.3277782E+01 ( 89.194eV) 0.2990074E+01 ( 81.365eV) 0.2990065E+01 ( 81.364eV) 0.2826380E+01 ( 76.910eV) 0.2698689E+01 ( 73.436eV) 0.2698677E+01 ( 73.435eV) 0.2437468E+01 ( 66.327eV) 0.2229568E+01 ( 60.670eV) 0.2229564E+01 ( 60.670eV) 0.2145864E+01 ( 58.392eV) 0.1917390E+01 ( 52.175eV) 0.1917385E+01 ( 52.175eV) 0.1444715E+01 ( 39.313eV) 0.1393094E+01 ( 37.908eV) 0.1393090E+01 ( 37.908eV) 0.1292849E+01 ( 35.180eV) 0.1080431E+01 ( 29.400eV) 0.8345364E+00 ( 22.709eV) 0.8150509E+00 ( 22.179eV) 0.8150431E+00 ( 22.179eV) 0.4094707E+00 ( 11.142eV) 0.4094617E+00 ( 11.142eV) 0.1199694E+00 ( 3.265eV) -0.1607771E+00 ( -4.375eV) Brillouin zone point: 79 pathlength= 21.269171 k =< 0.091 0.636 0.000> . =< -0.349 0.846 -0.395> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303943E+01 ( 89.906eV) 0.3300763E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652153E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357279E+01 ( 36.934eV) 0.1287885E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640047E+00 ( 23.511eV) 0.8255548E+00 ( 22.465eV) 0.8210946E+00 ( 22.343eV) 0.4053679E+00 ( 11.031eV) 0.3603804E+00 ( 9.807eV) 0.9232735E-01 ( 2.512eV) -0.1317524E+00 ( -3.585eV) Brillouin zone point: 80 pathlength= 21.417251 k =< 0.182 0.636 0.000> . =< -0.209 0.846 -0.444> orbital energies: 0.3512995E+01 ( 95.594eV) 0.3501142E+01 ( 95.272eV) 0.3491814E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088980E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060671E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609573E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489569E+01 ( 67.745eV) 0.2270669E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371555E+00 ( 25.502eV) 0.8816757E+00 ( 23.992eV) 0.7926103E+00 ( 21.568eV) 0.3761600E+00 ( 10.236eV) 0.2787542E+00 ( 7.585eV) 0.8034528E-01 ( 2.186eV) -0.8864163E-01 ( -2.412eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 81 == == Optimizing Brillouin Zone Point: 82 == == Optimizing Brillouin Zone Point: 83 == == Optimizing Brillouin Zone Point: 84 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.203803E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.114272E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.987210E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.789616E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 2.121497500248352E-007 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 81 pathlength= 21.565330 k =< 0.273 0.636 0.000> . =< -0.070 0.846 -0.494> orbital energies: 0.3591151E+01 ( 97.721eV) 0.3453031E+01 ( 93.962eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082292E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539355E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275136E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000992E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720840E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050832E+01 ( 28.595eV) 0.1020502E+01 ( 27.770eV) 0.9575238E+00 ( 26.056eV) 0.7551907E+00 ( 20.550eV) 0.3395169E+00 ( 9.239eV) 0.1928174E+00 ( 5.247eV) 0.8371275E-01 ( 2.278eV) -0.3527205E-01 ( -0.960eV) Brillouin zone point: 82 pathlength= 21.713409 k =< 0.364 0.636 0.000> . =< 0.070 0.846 -0.543> orbital energies: 0.3871879E+01 ( 105.360eV) 0.3450405E+01 ( 93.891eV) 0.3419972E+01 ( 93.063eV) 0.3317862E+01 ( 90.284eV) 0.3087144E+01 ( 84.006eV) 0.3083975E+01 ( 83.920eV) 0.2970689E+01 ( 80.837eV) 0.2897578E+01 ( 78.848eV) 0.2664785E+01 ( 72.513eV) 0.2652395E+01 ( 72.176eV) 0.2598645E+01 ( 70.713eV) 0.2447416E+01 ( 66.598eV) 0.2436229E+01 ( 66.294eV) 0.2313805E+01 ( 62.962eV) 0.2276010E+01 ( 61.934eV) 0.2213730E+01 ( 60.239eV) 0.2044341E+01 ( 55.630eV) 0.1988764E+01 ( 54.117eV) 0.1782754E+01 ( 48.512eV) 0.1447325E+01 ( 39.384eV) 0.1425376E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083778E+01 ( 29.491eV) 0.1026476E+01 ( 27.932eV) 0.9362881E+00 ( 25.478eV) 0.7241038E+00 ( 19.704eV) 0.3081905E+00 ( 8.386eV) 0.1499910E+00 ( 4.081eV) 0.7689647E-01 ( 2.092eV) 0.1670474E-01 ( 0.455eV) Brillouin zone point: 83 pathlength= 21.861488 k =< 0.455 0.636 0.000> . =< 0.209 0.846 -0.592> orbital energies: 0.3586199E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233145E+01 ( 87.979eV) 0.3082595E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875775E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472228E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555958E+01 ( 42.340eV) 0.1398301E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094860E+01 ( 29.793eV) 0.1071174E+01 ( 29.148eV) 0.8231301E+00 ( 22.399eV) 0.7034932E+00 ( 19.143eV) 0.2883778E+00 ( 7.847eV) 0.1926516E+00 ( 5.242eV) 0.9013954E-01 ( 2.453eV) -0.5302763E-02 ( -0.144eV) Brillouin zone point: 84 pathlength= 22.009567 k =< 0.545 0.636 0.000> . =< 0.349 0.846 -0.642> orbital energies: 0.3804436E+01 ( 103.525eV) 0.3585909E+01 ( 97.578eV) 0.3444533E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257087E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505735E+01 ( 68.185eV) 0.2289510E+01 ( 62.301eV) 0.2228917E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846873E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374696E+01 ( 37.408eV) 0.1337238E+01 ( 36.388eV) 0.1088070E+01 ( 29.608eV) 0.1083635E+01 ( 29.487eV) 0.7562003E+00 ( 20.577eV) 0.6816302E+00 ( 18.548eV) 0.2826426E+00 ( 7.691eV) 0.2540895E+00 ( 6.914eV) 0.1433303E+00 ( 3.900eV) -0.6593134E-01 ( -1.794eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 85 == == Optimizing Brillouin Zone Point: 86 == == Optimizing Brillouin Zone Point: 87 == == Optimizing Brillouin Zone Point: 88 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.690254E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.867715E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.819693E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.100273E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 85 pathlength= 22.157646 k =< 0.636 0.636 0.000> . =< 0.489 0.846 -0.691> orbital energies: 0.3739542E+01 ( 101.759eV) 0.3546362E+01 ( 96.502eV) 0.3409674E+01 ( 92.783eV) 0.3409661E+01 ( 92.782eV) 0.3299654E+01 ( 89.789eV) 0.3020219E+01 ( 82.185eV) 0.3014123E+01 ( 82.019eV) 0.3014114E+01 ( 82.019eV) 0.2780537E+01 ( 75.663eV) 0.2752039E+01 ( 74.887eV) 0.2752035E+01 ( 74.887eV) 0.2658364E+01 ( 72.338eV) 0.2247777E+01 ( 61.166eV) 0.2202830E+01 ( 59.943eV) 0.2022247E+01 ( 55.029eV) 0.2019653E+01 ( 54.958eV) 0.2019651E+01 ( 54.958eV) 0.1792941E+01 ( 48.789eV) 0.1792935E+01 ( 48.789eV) 0.1726947E+01 ( 46.993eV) 0.1382119E+01 ( 37.610eV) 0.1318783E+01 ( 35.886eV) 0.1059088E+01 ( 28.819eV) 0.1059078E+01 ( 28.819eV) 0.7670265E+00 ( 20.872eV) 0.6603401E+00 ( 17.969eV) 0.2918200E+00 ( 7.941eV) 0.2918149E+00 ( 7.941eV) 0.2014772E+00 ( 5.483eV) -0.1161501E+00 ( -3.161eV) Brillouin zone point: 86 pathlength= 22.305726 k =< 0.727 0.636 0.000> . =< 0.628 0.846 -0.740> orbital energies: 0.3816577E+01 ( 103.855eV) 0.3560159E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422385E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033511E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988862E+01 ( 81.332eV) 0.2892711E+01 ( 78.715eV) 0.2873473E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851766E+01 ( 50.390eV) 0.1739060E+01 ( 47.323eV) 0.1633529E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302590E+01 ( 35.446eV) 0.1002138E+01 ( 27.270eV) 0.1000979E+01 ( 27.238eV) 0.8304302E+00 ( 22.597eV) 0.6834498E+00 ( 18.598eV) 0.3147860E+00 ( 8.566eV) 0.3040192E+00 ( 8.273eV) 0.2393756E+00 ( 6.514eV) -0.1516044E+00 ( -4.125eV) Brillouin zone point: 87 pathlength= 22.453805 k =< 0.818 0.636 0.000> . =< 0.768 0.846 -0.790> orbital energies: 0.3667142E+01 ( 99.789eV) 0.3561073E+01 ( 96.903eV) 0.3511335E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031577E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161140E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906973E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320865E+01 ( 35.943eV) 0.1300621E+01 ( 35.392eV) 0.9338310E+00 ( 25.411eV) 0.9273553E+00 ( 25.235eV) 0.9255171E+00 ( 25.185eV) 0.7310790E+00 ( 19.894eV) 0.3547647E+00 ( 9.654eV) 0.3484082E+00 ( 9.481eV) 0.2083260E+00 ( 5.669eV) -0.1710581E+00 ( -4.655eV) Brillouin zone point: 88 pathlength= 22.601884 k =< 0.909 0.636 0.000> . =< 0.907 0.846 -0.839> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494345E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021371E+01 ( 82.216eV) 0.2863461E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212058E+01 ( 60.194eV) 0.2106490E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044358E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597636E+00 ( 23.396eV) 0.8552595E+00 ( 23.273eV) 0.7807117E+00 ( 21.244eV) 0.4027479E+00 ( 10.959eV) 0.3850043E+00 ( 10.477eV) 0.1607537E+00 ( 4.374eV) -0.1740888E+00 ( -4.737eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 89 == == Optimizing Brillouin Zone Point: 90 == == Optimizing Brillouin Zone Point: 91 == == Optimizing Brillouin Zone Point: 92 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.161655E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.173043E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.192105E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.187919E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 89 pathlength= 24.138391 k =< 0.000 0.727 0.000> . =< -0.558 0.967 -0.395> orbital energies: 0.3842378E+01 ( 104.557eV) 0.3548600E+01 ( 96.563eV) 0.3537120E+01 ( 96.251eV) 0.3423697E+01 ( 93.164eV) 0.3372003E+01 ( 91.758eV) 0.3317887E+01 ( 90.285eV) 0.3317883E+01 ( 90.285eV) 0.3125899E+01 ( 85.061eV) 0.3125894E+01 ( 85.061eV) 0.3031186E+01 ( 82.483eV) 0.2718610E+01 ( 73.978eV) 0.2718602E+01 ( 73.978eV) 0.2216191E+01 ( 60.306eV) 0.2129132E+01 ( 57.937eV) 0.2076628E+01 ( 56.508eV) 0.2076618E+01 ( 56.508eV) 0.2009930E+01 ( 54.693eV) 0.2009928E+01 ( 54.693eV) 0.1455425E+01 ( 39.604eV) 0.1344779E+01 ( 36.594eV) 0.1344778E+01 ( 36.594eV) 0.1280396E+01 ( 34.842eV) 0.1060435E+01 ( 28.856eV) 0.8180614E+00 ( 22.261eV) 0.8000566E+00 ( 21.771eV) 0.8000481E+00 ( 21.771eV) 0.4301954E+00 ( 11.706eV) 0.4301863E+00 ( 11.706eV) 0.2299437E+00 ( 6.257eV) -0.2181930E+00 ( -5.937eV) Brillouin zone point: 90 pathlength= 24.286470 k =< 0.091 0.727 0.000> . =< -0.419 0.967 -0.444> orbital energies: 0.3757480E+01 ( 102.247eV) 0.3617973E+01 ( 98.451eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400942E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152095E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677961E+01 ( 72.872eV) 0.2672843E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184923E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973654E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531575E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480166E+00 ( 23.076eV) 0.8270163E+00 ( 22.504eV) 0.8021134E+00 ( 21.827eV) 0.4322569E+00 ( 11.762eV) 0.3692762E+00 ( 10.049eV) 0.1972953E+00 ( 5.369eV) -0.1932412E+00 ( -5.258eV) Brillouin zone point: 91 pathlength= 24.434550 k =< 0.182 0.727 0.000> . =< -0.279 0.967 -0.494> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579736E+01 ( 97.410eV) 0.3563061E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234151E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009192E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831852E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580280E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358041E+01 ( 64.166eV) 0.2122688E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988679E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420566E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192400E+00 ( 25.014eV) 0.8457381E+00 ( 23.014eV) 0.8157471E+00 ( 22.198eV) 0.4071914E+00 ( 11.080eV) 0.2781338E+00 ( 7.568eV) 0.1767204E+00 ( 4.809eV) -0.1523611E+00 ( -4.146eV) Brillouin zone point: 92 pathlength= 24.582629 k =< 0.273 0.727 0.000> . =< -0.140 0.967 -0.543> orbital energies: 0.3690462E+01 ( 100.423eV) 0.3495922E+01 ( 95.130eV) 0.3394916E+01 ( 92.381eV) 0.3361807E+01 ( 91.480eV) 0.3134175E+01 ( 85.286eV) 0.3053137E+01 ( 83.081eV) 0.2952430E+01 ( 80.340eV) 0.2939086E+01 ( 79.977eV) 0.2837646E+01 ( 77.217eV) 0.2703955E+01 ( 73.579eV) 0.2638203E+01 ( 71.790eV) 0.2594343E+01 ( 70.596eV) 0.2565334E+01 ( 69.807eV) 0.2424121E+01 ( 65.964eV) 0.2120566E+01 ( 57.704eV) 0.2107323E+01 ( 57.344eV) 0.2073037E+01 ( 56.411eV) 0.1884861E+01 ( 51.290eV) 0.1744669E+01 ( 47.475eV) 0.1440544E+01 ( 39.200eV) 0.1301688E+01 ( 35.421eV) 0.1197902E+01 ( 32.597eV) 0.1035840E+01 ( 28.187eV) 0.9995921E+00 ( 27.200eV) 0.9054160E+00 ( 24.638eV) 0.7856051E+00 ( 21.378eV) 0.3717033E+00 ( 10.115eV) 0.1960330E+00 ( 5.334eV) 0.1561332E+00 ( 4.249eV) -0.9729993E-01 ( -2.648eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 93 == == Optimizing Brillouin Zone Point: 94 == == Optimizing Brillouin Zone Point: 95 == == Optimizing Brillouin Zone Point: 96 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.133220E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.103830E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.919873E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.100178E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 93 pathlength= 24.730708 k =< 0.364 0.727 0.000> . =< 0.000 0.967 -0.592> orbital energies: 0.3864100E+01 ( 105.148eV) 0.3453031E+01 ( 93.963eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082293E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620435E+01 ( 71.306eV) 0.2539355E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050832E+01 ( 28.595eV) 0.1020502E+01 ( 27.769eV) 0.9575237E+00 ( 26.056eV) 0.7551908E+00 ( 20.550eV) 0.3395170E+00 ( 9.239eV) 0.1928172E+00 ( 5.247eV) 0.8371308E-01 ( 2.278eV) -0.3527216E-01 ( -0.960eV) Brillouin zone point: 94 pathlength= 24.878787 k =< 0.455 0.727 0.000> . =< 0.140 0.967 -0.642> orbital energies: 0.3517462E+01 ( 95.716eV) 0.3469509E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163120E+01 ( 86.074eV) 0.3127900E+01 ( 85.115eV) 0.3030421E+01 ( 82.463eV) 0.2823257E+01 ( 76.825eV) 0.2754388E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506862E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489650E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026824E+01 ( 27.942eV) 0.9930321E+00 ( 27.022eV) 0.9481847E+00 ( 25.802eV) 0.7324390E+00 ( 19.931eV) 0.3175429E+00 ( 8.641eV) 0.2184210E+00 ( 5.944eV) 0.7870628E-01 ( 2.142eV) -0.3316497E-01 ( -0.902eV) Brillouin zone point: 95 pathlength= 25.026866 k =< 0.545 0.727 0.000> . =< 0.279 0.967 -0.691> orbital energies: 0.3595609E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105267E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844774E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606023E+00 ( 23.418eV) 0.7133566E+00 ( 19.412eV) 0.3089292E+00 ( 8.406eV) 0.2585244E+00 ( 7.035eV) 0.1561566E+00 ( 4.249eV) -0.9582099E-01 ( -2.607eV) Brillouin zone point: 96 pathlength= 25.174945 k =< 0.636 0.727 0.000> . =< 0.419 0.967 -0.740> orbital energies: 0.3839372E+01 ( 104.475eV) 0.3560159E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422384E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033510E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988862E+01 ( 81.332eV) 0.2892711E+01 ( 78.715eV) 0.2873473E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851767E+01 ( 50.390eV) 0.1739060E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002138E+01 ( 27.270eV) 0.1000979E+01 ( 27.238eV) 0.8304302E+00 ( 22.597eV) 0.6834502E+00 ( 18.598eV) 0.3147862E+00 ( 8.566eV) 0.3040188E+00 ( 8.273eV) 0.2393760E+00 ( 6.514eV) -0.1516042E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 97 == == Optimizing Brillouin Zone Point: 98 == == Optimizing Brillouin Zone Point: 99 == == Optimizing Brillouin Zone Point: 100 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.859974E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.801049E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.891051E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.188034E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 97 pathlength= 25.323025 k =< 0.727 0.727 0.000> . =< 0.558 0.967 -0.790> orbital energies: 0.3851913E+01 ( 104.817eV) 0.3597392E+01 ( 97.891eV) 0.3597382E+01 ( 97.891eV) 0.3484106E+01 ( 94.808eV) 0.3217482E+01 ( 87.553eV) 0.3091409E+01 ( 84.122eV) 0.3054495E+01 ( 83.118eV) 0.3054486E+01 ( 83.117eV) 0.3053979E+01 ( 83.104eV) 0.2930698E+01 ( 79.749eV) 0.2930691E+01 ( 79.749eV) 0.2482197E+01 ( 67.545eV) 0.2418459E+01 ( 65.810eV) 0.2213487E+01 ( 60.233eV) 0.2012025E+01 ( 54.750eV) 0.2012020E+01 ( 54.750eV) 0.1864959E+01 ( 50.749eV) 0.1755536E+01 ( 47.771eV) 0.1755534E+01 ( 47.771eV) 0.1625810E+01 ( 44.241eV) 0.1347211E+01 ( 36.660eV) 0.1269401E+01 ( 34.542eV) 0.9623792E+00 ( 26.188eV) 0.9623705E+00 ( 26.188eV) 0.8617540E+00 ( 23.450eV) 0.6673540E+00 ( 18.160eV) 0.3345838E+00 ( 9.105eV) 0.3345783E+00 ( 9.104eV) 0.3119353E+00 ( 8.488eV) -0.1928796E+00 ( -5.249eV) Brillouin zone point: 98 pathlength= 25.471104 k =< 0.818 0.727 0.000> . =< 0.698 0.967 -0.839> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145612E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327553E+00 ( 25.382eV) 0.9026242E+00 ( 24.562eV) 0.9015773E+00 ( 24.533eV) 0.6974313E+00 ( 18.978eV) 0.3878502E+00 ( 10.554eV) 0.3658195E+00 ( 9.955eV) 0.3103662E+00 ( 8.446eV) -0.2180533E+00 ( -5.934eV) Brillouin zone point: 99 pathlength= 25.619183 k =< 0.909 0.727 0.000> . =< 0.838 0.967 -0.888> orbital energies: 0.3698495E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260462E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177265E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974233E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276507E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407292E+00 ( 22.878eV) 0.8404568E+00 ( 22.870eV) 0.7519987E+00 ( 20.463eV) 0.4327989E+00 ( 11.777eV) 0.4021479E+00 ( 10.943eV) 0.2712439E+00 ( 7.381eV) -0.2265352E+00 ( -6.164eV) Brillouin zone point: 100 pathlength= 27.155690 k =< 0.000 0.818 0.000> . =< -0.628 1.088 -0.444> orbital energies: 0.3848713E+01 ( 104.730eV) 0.3798932E+01 ( 103.375eV) 0.3590055E+01 ( 97.691eV) 0.3420943E+01 ( 93.089eV) 0.3420921E+01 ( 93.089eV) 0.3324731E+01 ( 90.471eV) 0.3318779E+01 ( 90.309eV) 0.3204472E+01 ( 87.199eV) 0.3131570E+01 ( 85.215eV) 0.3131566E+01 ( 85.215eV) 0.2789332E+01 ( 75.902eV) 0.2789328E+01 ( 75.902eV) 0.2203045E+01 ( 59.948eV) 0.2203030E+01 ( 59.948eV) 0.2182741E+01 ( 59.396eV) 0.2016730E+01 ( 54.878eV) 0.1821395E+01 ( 49.563eV) 0.1821394E+01 ( 49.563eV) 0.1464421E+01 ( 39.849eV) 0.1349673E+01 ( 36.727eV) 0.1349672E+01 ( 36.727eV) 0.1266077E+01 ( 34.452eV) 0.1036007E+01 ( 28.191eV) 0.7877972E+00 ( 21.437eV) 0.7679557E+00 ( 20.897eV) 0.7679471E+00 ( 20.897eV) 0.4586750E+00 ( 12.481eV) 0.4586658E+00 ( 12.481eV) 0.3446572E+00 ( 9.379eV) -0.2603729E+00 ( -7.085eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 101 == == Optimizing Brillouin Zone Point: 102 == == Optimizing Brillouin Zone Point: 103 == == Optimizing Brillouin Zone Point: 104 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.172681E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.189914E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.215335E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.115830E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 101 pathlength= 27.303769 k =< 0.091 0.818 0.000> . =< -0.489 1.088 -0.494> orbital energies: 0.3827787E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547586E+01 ( 96.536eV) 0.3352255E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299093E+01 ( 89.774eV) 0.3169643E+01 ( 86.251eV) 0.3143044E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203480E+01 ( 59.960eV) 0.2159119E+01 ( 58.753eV) 0.2132969E+01 ( 58.041eV) 0.2092237E+01 ( 56.933eV) 0.1980446E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166469E+00 ( 22.222eV) 0.8134159E+00 ( 22.134eV) 0.7672170E+00 ( 20.877eV) 0.4631446E+00 ( 12.603eV) 0.3903616E+00 ( 10.622eV) 0.3089105E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 102 pathlength= 27.451848 k =< 0.182 0.818 0.000> . =< -0.349 1.088 -0.543> orbital energies: 0.3853441E+01 ( 104.858eV) 0.3665479E+01 ( 99.744eV) 0.3467440E+01 ( 94.355eV) 0.3461107E+01 ( 94.182eV) 0.3387155E+01 ( 92.170eV) 0.3253943E+01 ( 88.545eV) 0.3178216E+01 ( 86.484eV) 0.3106902E+01 ( 84.544eV) 0.3025134E+01 ( 82.319eV) 0.3024529E+01 ( 82.302eV) 0.2649102E+01 ( 72.086eV) 0.2642451E+01 ( 71.905eV) 0.2302257E+01 ( 62.648eV) 0.2175274E+01 ( 59.193eV) 0.2163216E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004977E+01 ( 54.559eV) 0.1724844E+01 ( 46.936eV) 0.1717699E+01 ( 46.741eV) 0.1388414E+01 ( 37.781eV) 0.1293632E+01 ( 35.202eV) 0.1251306E+01 ( 34.050eV) 0.1018363E+01 ( 27.711eV) 0.8727802E+00 ( 23.750eV) 0.8282025E+00 ( 22.537eV) 0.8015467E+00 ( 21.811eV) 0.4406631E+00 ( 11.991eV) 0.3028904E+00 ( 8.242eV) 0.2704635E+00 ( 7.360eV) -0.2042341E+00 ( -5.558eV) Brillouin zone point: 103 pathlength= 27.599928 k =< 0.273 0.818 0.000> . =< -0.209 1.088 -0.592> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579735E+01 ( 97.410eV) 0.3563061E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009193E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831852E+01 ( 77.059eV) 0.2615859E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988679E+01 ( 54.115eV) 0.1875960E+01 ( 51.048eV) 0.1672871E+01 ( 45.522eV) 0.1420566E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192398E+00 ( 25.014eV) 0.8457380E+00 ( 23.014eV) 0.8157472E+00 ( 22.198eV) 0.4071914E+00 ( 11.080eV) 0.2781336E+00 ( 7.568eV) 0.1767206E+00 ( 4.809eV) -0.1523611E+00 ( -4.146eV) Brillouin zone point: 104 pathlength= 27.748007 k =< 0.364 0.818 0.000> . =< -0.070 1.088 -0.642> orbital energies: 0.3512996E+01 ( 95.594eV) 0.3501142E+01 ( 95.272eV) 0.3491813E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088980E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571451E+01 ( 69.973eV) 0.2489569E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971560E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371552E+00 ( 25.501eV) 0.8816755E+00 ( 23.992eV) 0.7926104E+00 ( 21.568eV) 0.3761600E+00 ( 10.236eV) 0.2787540E+00 ( 7.585eV) 0.8034554E-01 ( 2.186eV) -0.8864172E-01 ( -2.412eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 105 == == Optimizing Brillouin Zone Point: 106 == == Optimizing Brillouin Zone Point: 107 == == Optimizing Brillouin Zone Point: 108 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.954886E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.786283E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.904506E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.792995E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 105 pathlength= 27.896086 k =< 0.455 0.818 0.000> . =< 0.070 1.088 -0.691> orbital energies: 0.3498629E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433006E+01 ( 93.418eV) 0.3180029E+01 ( 86.534eV) 0.3124412E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038677E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837320E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561135E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400872E+01 ( 65.332eV) 0.2139379E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575425E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231784E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415112E+00 ( 25.620eV) 0.9075017E+00 ( 24.695eV) 0.7715013E+00 ( 20.994eV) 0.3541617E+00 ( 9.637eV) 0.2936404E+00 ( 7.990eV) 0.3498757E-01 ( 0.952eV) -0.5226582E-01 ( -1.422eV) Brillouin zone point: 106 pathlength= 28.044165 k =< 0.545 0.818 0.000> . =< 0.209 1.088 -0.740> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380630E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759191E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541009E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092803E+01 ( 56.949eV) 0.2076920E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849832E+00 ( 26.803eV) 0.9388832E+00 ( 25.549eV) 0.9241824E+00 ( 25.148eV) 0.7543822E+00 ( 20.528eV) 0.3444735E+00 ( 9.374eV) 0.3203736E+00 ( 8.718eV) 0.1088670E+00 ( 2.962eV) -0.1102270E+00 ( -2.999eV) Brillouin zone point: 107 pathlength= 28.192244 k =< 0.636 0.818 0.000> . =< 0.349 1.088 -0.790> orbital energies: 0.3667142E+01 ( 99.789eV) 0.3561072E+01 ( 96.902eV) 0.3511336E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061944E+01 ( 83.320eV) 0.3031577E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161139E+01 ( 58.808eV) 0.2131364E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906974E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320865E+01 ( 35.943eV) 0.1300622E+01 ( 35.392eV) 0.9338307E+00 ( 25.411eV) 0.9273553E+00 ( 25.235eV) 0.9255169E+00 ( 25.185eV) 0.7310793E+00 ( 19.894eV) 0.3547647E+00 ( 9.654eV) 0.3484083E+00 ( 9.481eV) 0.2083258E+00 ( 5.669eV) -0.1710581E+00 ( -4.655eV) Brillouin zone point: 108 pathlength= 28.340323 k =< 0.727 0.818 0.000> . =< 0.489 1.088 -0.839> orbital energies: 0.3814493E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145611E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327553E+00 ( 25.382eV) 0.9026241E+00 ( 24.562eV) 0.9015772E+00 ( 24.533eV) 0.6974315E+00 ( 18.978eV) 0.3878496E+00 ( 10.554eV) 0.3658197E+00 ( 9.955eV) 0.3103670E+00 ( 8.446eV) -0.2180531E+00 ( -5.934eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 109 == == Optimizing Brillouin Zone Point: 110 == == Optimizing Brillouin Zone Point: 111 == == Optimizing Brillouin Zone Point: 112 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.874597E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.107179E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.226329E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.219432E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 109 pathlength= 28.488403 k =< 0.818 0.818 0.000> . =< 0.628 1.088 -0.888> orbital energies: 0.3868888E+01 ( 105.279eV) 0.3726032E+01 ( 101.391eV) 0.3726032E+01 ( 101.391eV) 0.3420215E+01 ( 93.070eV) 0.3337950E+01 ( 90.831eV) 0.3335171E+01 ( 90.755eV) 0.3282058E+01 ( 89.310eV) 0.3282042E+01 ( 89.310eV) 0.3076829E+01 ( 83.725eV) 0.2924948E+01 ( 79.593eV) 0.2924943E+01 ( 79.592eV) 0.2662019E+01 ( 72.438eV) 0.2234223E+01 ( 60.797eV) 0.2174694E+01 ( 59.177eV) 0.2142414E+01 ( 58.299eV) 0.2142404E+01 ( 58.298eV) 0.1754972E+01 ( 47.756eV) 0.1638213E+01 ( 44.578eV) 0.1638212E+01 ( 44.578eV) 0.1553530E+01 ( 42.274eV) 0.1292913E+01 ( 35.182eV) 0.1242923E+01 ( 33.822eV) 0.9692349E+00 ( 26.374eV) 0.8571730E+00 ( 23.325eV) 0.8571655E+00 ( 23.325eV) 0.6847093E+00 ( 18.632eV) 0.4072745E+00 ( 11.083eV) 0.3947841E+00 ( 10.743eV) 0.3947782E+00 ( 10.743eV) -0.2490072E+00 ( -6.776eV) Brillouin zone point: 110 pathlength= 28.636482 k =< 0.909 0.818 0.000> . =< 0.768 1.088 -0.938> orbital energies: 0.3845856E+01 ( 104.652eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531115E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354847E+01 ( 91.291eV) 0.3334559E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059060E+00 ( 21.930eV) 0.8050099E+00 ( 21.906eV) 0.7165332E+00 ( 19.498eV) 0.4610145E+00 ( 12.545eV) 0.4298661E+00 ( 11.697eV) 0.3806765E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) Brillouin zone point: 111 pathlength= 30.172989 k =< 0.000 0.909 0.000> . =< -0.698 1.209 -0.494> orbital energies: 0.3614442E+01 ( 98.355eV) 0.3569964E+01 ( 97.144eV) 0.3569952E+01 ( 97.144eV) 0.3481545E+01 ( 94.738eV) 0.3460288E+01 ( 94.160eV) 0.3460282E+01 ( 94.160eV) 0.3295293E+01 ( 89.670eV) 0.3126077E+01 ( 85.066eV) 0.3126077E+01 ( 85.066eV) 0.3092249E+01 ( 84.145eV) 0.2930111E+01 ( 79.733eV) 0.2930109E+01 ( 79.733eV) 0.2277487E+01 ( 61.974eV) 0.2277468E+01 ( 61.974eV) 0.2259345E+01 ( 61.480eV) 0.1866160E+01 ( 50.781eV) 0.1654410E+01 ( 45.019eV) 0.1654409E+01 ( 45.019eV) 0.1502128E+01 ( 40.875eV) 0.1408778E+01 ( 38.335eV) 0.1408778E+01 ( 38.335eV) 0.1239036E+01 ( 33.716eV) 0.1017857E+01 ( 27.698eV) 0.7424200E+00 ( 20.202eV) 0.7297913E+00 ( 19.859eV) 0.7297832E+00 ( 19.859eV) 0.4878622E+00 ( 13.276eV) 0.4878525E+00 ( 13.275eV) 0.4494243E+00 ( 12.230eV) -0.2859870E+00 ( -7.782eV) Brillouin zone point: 112 pathlength= 30.321068 k =< 0.091 0.909 0.000> . =< -0.558 1.209 -0.543> orbital energies: 0.3765538E+01 ( 102.466eV) 0.3596855E+01 ( 97.876eV) 0.3596661E+01 ( 97.871eV) 0.3505503E+01 ( 95.390eV) 0.3409489E+01 ( 92.778eV) 0.3399053E+01 ( 92.494eV) 0.3396568E+01 ( 92.426eV) 0.3152293E+01 ( 85.779eV) 0.3130998E+01 ( 85.199eV) 0.3072264E+01 ( 83.601eV) 0.2854751E+01 ( 77.682eV) 0.2818810E+01 ( 76.704eV) 0.2263678E+01 ( 61.598eV) 0.2226082E+01 ( 60.575eV) 0.2200091E+01 ( 59.868eV) 0.1966335E+01 ( 53.507eV) 0.1803817E+01 ( 49.085eV) 0.1611181E+01 ( 43.843eV) 0.1587208E+01 ( 43.190eV) 0.1386340E+01 ( 37.725eV) 0.1321687E+01 ( 35.965eV) 0.1258581E+01 ( 34.248eV) 0.1023018E+01 ( 27.838eV) 0.7814801E+00 ( 21.265eV) 0.7687334E+00 ( 20.918eV) 0.7342890E+00 ( 19.981eV) 0.4873805E+00 ( 13.262eV) 0.4273462E+00 ( 11.629eV) 0.4080571E+00 ( 11.104eV) -0.2717314E+00 ( -7.394eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 113 == == Optimizing Brillouin Zone Point: 114 == == Optimizing Brillouin Zone Point: 115 == == Optimizing Brillouin Zone Point: 116 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.193477E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.194394E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.102382E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.107628E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 113 pathlength= 30.469147 k =< 0.182 0.909 0.000> . =< -0.419 1.209 -0.592> orbital energies: 0.3827785E+01 ( 104.160eV) 0.3621785E+01 ( 98.555eV) 0.3564212E+01 ( 96.988eV) 0.3547585E+01 ( 96.535eV) 0.3352254E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169641E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063044E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203481E+01 ( 59.960eV) 0.2159128E+01 ( 58.753eV) 0.2132970E+01 ( 58.042eV) 0.2092238E+01 ( 56.933eV) 0.1980449E+01 ( 53.891eV) 0.1771440E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370796E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166470E+00 ( 22.222eV) 0.8134158E+00 ( 22.134eV) 0.7672169E+00 ( 20.877eV) 0.4631446E+00 ( 12.603eV) 0.3903614E+00 ( 10.622eV) 0.3089107E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 114 pathlength= 30.617226 k =< 0.273 0.909 0.000> . =< -0.279 1.209 -0.642> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400942E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184923E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531575E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480179E+00 ( 23.076eV) 0.8270148E+00 ( 22.504eV) 0.8021132E+00 ( 21.827eV) 0.4322569E+00 ( 11.762eV) 0.3692759E+00 ( 10.049eV) 0.1972954E+00 ( 5.369eV) -0.1932413E+00 ( -5.258eV) Brillouin zone point: 115 pathlength= 30.765306 k =< 0.364 0.909 0.000> . =< -0.140 1.209 -0.691> orbital energies: 0.3614647E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303944E+01 ( 89.906eV) 0.3300763E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666785E+01 ( 72.567eV) 0.2652152E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119110E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422449E+01 ( 38.707eV) 0.1357280E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640066E+00 ( 23.511eV) 0.8255544E+00 ( 22.465eV) 0.8210928E+00 ( 22.343eV) 0.4053681E+00 ( 11.031eV) 0.3603805E+00 ( 9.807eV) 0.9232735E-01 ( 2.512eV) -0.1317526E+00 ( -3.585eV) Brillouin zone point: 116 pathlength= 30.913385 k =< 0.455 0.909 0.000> . =< 0.000 1.209 -0.740> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245035E+01 ( 88.303eV) 0.3237608E+01 ( 88.100eV) 0.3180506E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724621E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503772E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415341E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697393E+00 ( 23.667eV) 0.8407095E+00 ( 22.877eV) 0.8085881E+00 ( 22.003eV) 0.3871588E+00 ( 10.535eV) 0.3637753E+00 ( 9.899eV) 0.1501052E-01 ( 0.408eV) -0.7241962E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 117 == == Optimizing Brillouin Zone Point: 118 == == Optimizing Brillouin Zone Point: 119 == == Optimizing Brillouin Zone Point: 120 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.783200E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.844743E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.768179E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108070E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 117 pathlength= 31.061464 k =< 0.545 0.909 0.000> . =< 0.140 1.209 -0.790> orbital energies: 0.3622203E+01 ( 98.566eV) 0.3583379E+01 ( 97.509eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764688E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431203E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389092E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684494E+00 ( 23.632eV) 0.8518480E+00 ( 23.180eV) 0.7963956E+00 ( 21.671eV) 0.3799947E+00 ( 10.340eV) 0.3784844E+00 ( 10.299eV) 0.6086597E-01 ( 1.656eV) -0.1093573E+00 ( -2.976eV) Brillouin zone point: 118 pathlength= 31.209543 k =< 0.636 0.909 0.000> . =< 0.279 1.209 -0.839> orbital energies: 0.3690168E+01 ( 100.415eV) 0.3554689E+01 ( 96.729eV) 0.3494345E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863460E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044357E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597633E+00 ( 23.396eV) 0.8552594E+00 ( 23.273eV) 0.7807118E+00 ( 21.244eV) 0.4027475E+00 ( 10.959eV) 0.3850043E+00 ( 10.477eV) 0.1607538E+00 ( 4.374eV) -0.1740890E+00 ( -4.737eV) Brillouin zone point: 119 pathlength= 31.357622 k =< 0.727 0.909 0.000> . =< 0.419 1.209 -0.888> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260463E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227258E+01 ( 60.607eV) 0.2177265E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974233E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276507E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407291E+00 ( 22.878eV) 0.8404564E+00 ( 22.870eV) 0.7519991E+00 ( 20.463eV) 0.4327989E+00 ( 11.777eV) 0.4021480E+00 ( 10.943eV) 0.2712437E+00 ( 7.381eV) -0.2265350E+00 ( -6.164eV) Brillouin zone point: 120 pathlength= 31.505701 k =< 0.818 0.909 0.000> . =< 0.558 1.209 -0.938> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548355E+01 ( 96.556eV) 0.3531115E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354847E+01 ( 91.291eV) 0.3334559E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059058E+00 ( 21.930eV) 0.8050097E+00 ( 21.906eV) 0.7165338E+00 ( 19.498eV) 0.4610143E+00 ( 12.545eV) 0.4298663E+00 ( 11.697eV) 0.3806770E+00 ( 10.359eV) -0.2631969E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 121 == == Optimizing Brillouin Zone Point: 122 == == Optimizing Brillouin Zone Point: 123 == == Optimizing Brillouin Zone Point: 124 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.127485E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.287529E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.308927E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.299307E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 121 pathlength= 31.653781 k =< 0.909 0.909 0.000> . =< 0.698 1.209 -0.987> orbital energies: 0.3592858E+01 ( 97.767eV) 0.3563656E+01 ( 96.973eV) 0.3539189E+01 ( 96.307eV) 0.3539178E+01 ( 96.307eV) 0.3500206E+01 ( 95.246eV) 0.3383713E+01 ( 92.076eV) 0.3383704E+01 ( 92.076eV) 0.3233524E+01 ( 87.989eV) 0.3043124E+01 ( 82.808eV) 0.2968981E+01 ( 80.791eV) 0.2968979E+01 ( 80.791eV) 0.2932122E+01 ( 79.788eV) 0.2276953E+01 ( 61.960eV) 0.2255516E+01 ( 61.376eV) 0.2255502E+01 ( 61.376eV) 0.1907498E+01 ( 51.906eV) 0.1668577E+01 ( 45.405eV) 0.1559467E+01 ( 42.436eV) 0.1559467E+01 ( 42.436eV) 0.1510148E+01 ( 41.094eV) 0.1327220E+01 ( 36.116eV) 0.1244496E+01 ( 33.865eV) 0.1014710E+01 ( 27.612eV) 0.7603798E+00 ( 20.691eV) 0.7603734E+00 ( 20.691eV) 0.7031279E+00 ( 19.133eV) 0.4757970E+00 ( 12.947eV) 0.4627184E+00 ( 12.591eV) 0.4627119E+00 ( 12.591eV) -0.2831298E+00 ( -7.704eV) Brillouin zone point: 122 pathlength= 33.453212 k =< 0.000 0.000 0.091> . =< 0.000 0.000 0.148> orbital energies: 0.3614444E+01 ( 98.355eV) 0.3569964E+01 ( 97.144eV) 0.3569956E+01 ( 97.144eV) 0.3481540E+01 ( 94.738eV) 0.3460288E+01 ( 94.160eV) 0.3460282E+01 ( 94.160eV) 0.3295293E+01 ( 89.670eV) 0.3126079E+01 ( 85.066eV) 0.3126076E+01 ( 85.066eV) 0.3092249E+01 ( 84.145eV) 0.2930110E+01 ( 79.733eV) 0.2930109E+01 ( 79.733eV) 0.2277488E+01 ( 61.974eV) 0.2277468E+01 ( 61.974eV) 0.2259345E+01 ( 61.480eV) 0.1866158E+01 ( 50.781eV) 0.1654409E+01 ( 45.019eV) 0.1654408E+01 ( 45.019eV) 0.1502128E+01 ( 40.875eV) 0.1408778E+01 ( 38.335eV) 0.1408778E+01 ( 38.335eV) 0.1239036E+01 ( 33.716eV) 0.1017857E+01 ( 27.698eV) 0.7424206E+00 ( 20.202eV) 0.7297909E+00 ( 19.859eV) 0.7297831E+00 ( 19.859eV) 0.4878622E+00 ( 13.276eV) 0.4878526E+00 ( 13.275eV) 0.4494244E+00 ( 12.230eV) -0.2859870E+00 ( -7.782eV) Brillouin zone point: 123 pathlength= 33.601291 k =< 0.091 0.000 0.091> . =< 0.140 0.000 0.099> orbital energies: 0.3592856E+01 ( 97.767eV) 0.3563656E+01 ( 96.973eV) 0.3539188E+01 ( 96.307eV) 0.3539180E+01 ( 96.307eV) 0.3500205E+01 ( 95.246eV) 0.3383713E+01 ( 92.076eV) 0.3383703E+01 ( 92.076eV) 0.3233524E+01 ( 87.989eV) 0.3043124E+01 ( 82.808eV) 0.2968979E+01 ( 80.791eV) 0.2968979E+01 ( 80.791eV) 0.2932123E+01 ( 79.788eV) 0.2276954E+01 ( 61.960eV) 0.2255516E+01 ( 61.376eV) 0.2255502E+01 ( 61.376eV) 0.1907498E+01 ( 51.906eV) 0.1668577E+01 ( 45.405eV) 0.1559469E+01 ( 42.436eV) 0.1559467E+01 ( 42.436eV) 0.1510149E+01 ( 41.094eV) 0.1327222E+01 ( 36.116eV) 0.1244495E+01 ( 33.865eV) 0.1014712E+01 ( 27.612eV) 0.7603800E+00 ( 20.691eV) 0.7603734E+00 ( 20.691eV) 0.7031290E+00 ( 19.133eV) 0.4757971E+00 ( 12.947eV) 0.4627185E+00 ( 12.591eV) 0.4627129E+00 ( 12.591eV) -0.2831299E+00 ( -7.704eV) Brillouin zone point: 124 pathlength= 33.749370 k =< 0.182 0.000 0.091> . =< 0.279 0.000 0.049> orbital energies: 0.3829021E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531116E+01 ( 96.087eV) 0.3410185E+01 ( 92.797eV) 0.3354848E+01 ( 91.291eV) 0.3334559E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453407E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059061E+00 ( 21.930eV) 0.8050095E+00 ( 21.906eV) 0.7165334E+00 ( 19.498eV) 0.4610142E+00 ( 12.545eV) 0.4298660E+00 ( 11.697eV) 0.3806769E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 125 == == Optimizing Brillouin Zone Point: 126 == == Optimizing Brillouin Zone Point: 127 == == Optimizing Brillouin Zone Point: 128 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.305379E-03 ( 0.299997E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.105891E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.107607E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.101867E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 125 pathlength= 33.897449 k =< 0.273 0.000 0.091> . =< 0.419 0.000 0.000> orbital energies: 0.3698495E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445199E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325166E+01 ( 90.483eV) 0.3260463E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022063E+01 ( 82.235eV) 0.2734769E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227259E+01 ( 60.607eV) 0.2177265E+01 ( 59.247eV) 0.2118143E+01 ( 57.638eV) 0.2060606E+01 ( 56.072eV) 0.1974234E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428122E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276509E+01 ( 34.736eV) 0.1017561E+01 ( 27.689eV) 0.8407292E+00 ( 22.878eV) 0.8404568E+00 ( 22.870eV) 0.7519997E+00 ( 20.463eV) 0.4327989E+00 ( 11.777eV) 0.4021480E+00 ( 10.943eV) 0.2712437E+00 ( 7.381eV) -0.2265353E+00 ( -6.164eV) Brillouin zone point: 126 pathlength= 34.045528 k =< 0.364 0.000 0.091> . =< 0.558 0.000 -0.049> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494345E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318664E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021373E+01 ( 82.216eV) 0.2863466E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212058E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044357E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597634E+00 ( 23.396eV) 0.8552591E+00 ( 23.273eV) 0.7807121E+00 ( 21.244eV) 0.4027476E+00 ( 10.959eV) 0.3850041E+00 ( 10.477eV) 0.1607538E+00 ( 4.374eV) -0.1740890E+00 ( -4.737eV) Brillouin zone point: 127 pathlength= 34.193608 k =< 0.455 0.000 0.091> . =< 0.698 0.000 -0.099> orbital energies: 0.3666799E+01 ( 99.779eV) 0.3583380E+01 ( 97.509eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895547E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764688E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389092E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684493E+00 ( 23.632eV) 0.8518479E+00 ( 23.180eV) 0.7963958E+00 ( 21.671eV) 0.3799943E+00 ( 10.340eV) 0.3784844E+00 ( 10.299eV) 0.6086626E-01 ( 1.656eV) -0.1093577E+00 ( -2.976eV) Brillouin zone point: 128 pathlength= 34.341687 k =< 0.545 0.000 0.091> . =< 0.838 0.000 -0.148> orbital energies: 0.3613994E+01 ( 98.343eV) 0.3537886E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237602E+01 ( 88.100eV) 0.3180507E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503276E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830486E+01 ( 49.810eV) 0.1817125E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415341E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697393E+00 ( 23.667eV) 0.8407093E+00 ( 22.877eV) 0.8085883E+00 ( 22.003eV) 0.3871587E+00 ( 10.535eV) 0.3637755E+00 ( 9.899eV) 0.1501051E-01 ( 0.408eV) -0.7241961E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 129 == == Optimizing Brillouin Zone Point: 130 == == Optimizing Brillouin Zone Point: 131 == == Optimizing Brillouin Zone Point: 132 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.984440E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.710001E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.838087E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.111458E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 129 pathlength= 34.489766 k =< 0.636 0.000 0.091> . =< 0.977 0.000 -0.197> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303943E+01 ( 89.906eV) 0.3300764E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652152E+01 ( 72.169eV) 0.2535554E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119110E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853085E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357280E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640063E+00 ( 23.511eV) 0.8255542E+00 ( 22.465eV) 0.8210929E+00 ( 22.343eV) 0.4053678E+00 ( 11.031eV) 0.3603807E+00 ( 9.807eV) 0.9232716E-01 ( 2.512eV) -0.1317527E+00 ( -3.585eV) Brillouin zone point: 130 pathlength= 34.637845 k =< 0.727 0.000 0.091> . =< 1.117 0.000 -0.247> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400942E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068931E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184923E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531576E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049252E+01 ( 28.552eV) 0.8480178E+00 ( 23.076eV) 0.8270152E+00 ( 22.504eV) 0.8021128E+00 ( 21.827eV) 0.4322571E+00 ( 11.762eV) 0.3692761E+00 ( 10.049eV) 0.1972954E+00 ( 5.369eV) -0.1932411E+00 ( -5.258eV) Brillouin zone point: 131 pathlength= 34.785924 k =< 0.818 0.000 0.091> . =< 1.256 0.000 -0.296> orbital energies: 0.3827788E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547586E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169643E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203480E+01 ( 59.960eV) 0.2159120E+01 ( 58.753eV) 0.2132969E+01 ( 58.041eV) 0.2092237E+01 ( 56.933eV) 0.1980446E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279288E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166469E+00 ( 22.222eV) 0.8134162E+00 ( 22.134eV) 0.7672166E+00 ( 20.877eV) 0.4631445E+00 ( 12.603eV) 0.3903616E+00 ( 10.622eV) 0.3089107E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 132 pathlength= 34.934003 k =< 0.909 0.000 0.091> . =< 1.396 0.000 -0.346> orbital energies: 0.3765538E+01 ( 102.466eV) 0.3596855E+01 ( 97.876eV) 0.3596660E+01 ( 97.871eV) 0.3505503E+01 ( 95.390eV) 0.3409489E+01 ( 92.778eV) 0.3399052E+01 ( 92.494eV) 0.3396568E+01 ( 92.426eV) 0.3152290E+01 ( 85.779eV) 0.3130998E+01 ( 85.199eV) 0.3072264E+01 ( 83.601eV) 0.2854751E+01 ( 77.682eV) 0.2818811E+01 ( 76.704eV) 0.2263678E+01 ( 61.598eV) 0.2226082E+01 ( 60.575eV) 0.2200091E+01 ( 59.868eV) 0.1966335E+01 ( 53.507eV) 0.1803817E+01 ( 49.085eV) 0.1611180E+01 ( 43.843eV) 0.1587210E+01 ( 43.191eV) 0.1386340E+01 ( 37.725eV) 0.1321687E+01 ( 35.965eV) 0.1258581E+01 ( 34.248eV) 0.1023018E+01 ( 27.838eV) 0.7814804E+00 ( 21.265eV) 0.7687337E+00 ( 20.918eV) 0.7342884E+00 ( 19.981eV) 0.4873806E+00 ( 13.262eV) 0.4273464E+00 ( 11.629eV) 0.4080571E+00 ( 11.104eV) -0.2717313E+00 ( -7.394eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 133 == == Optimizing Brillouin Zone Point: 134 == == Optimizing Brillouin Zone Point: 135 == == Optimizing Brillouin Zone Point: 136 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.186083E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.221790E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.221644E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.209725E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 133 pathlength= 36.470511 k =< 0.000 0.091 0.091> . =< -0.070 0.121 0.099> orbital energies: 0.3592858E+01 ( 97.767eV) 0.3563655E+01 ( 96.973eV) 0.3539190E+01 ( 96.307eV) 0.3539178E+01 ( 96.307eV) 0.3500206E+01 ( 95.246eV) 0.3383711E+01 ( 92.076eV) 0.3383706E+01 ( 92.076eV) 0.3233523E+01 ( 87.989eV) 0.3043124E+01 ( 82.808eV) 0.2968980E+01 ( 80.791eV) 0.2968979E+01 ( 80.791eV) 0.2932122E+01 ( 79.788eV) 0.2276952E+01 ( 61.960eV) 0.2255514E+01 ( 61.376eV) 0.2255505E+01 ( 61.376eV) 0.1907498E+01 ( 51.906eV) 0.1668576E+01 ( 45.405eV) 0.1559467E+01 ( 42.436eV) 0.1559467E+01 ( 42.436eV) 0.1510148E+01 ( 41.094eV) 0.1327221E+01 ( 36.116eV) 0.1244495E+01 ( 33.865eV) 0.1014711E+01 ( 27.612eV) 0.7603800E+00 ( 20.691eV) 0.7603732E+00 ( 20.691eV) 0.7031280E+00 ( 19.133eV) 0.4757969E+00 ( 12.947eV) 0.4627182E+00 ( 12.591eV) 0.4627117E+00 ( 12.591eV) -0.2831298E+00 ( -7.704eV) Brillouin zone point: 134 pathlength= 36.618590 k =< 0.091 0.091 0.091> . =< 0.070 0.121 0.049> orbital energies: 0.3614441E+01 ( 98.355eV) 0.3569968E+01 ( 97.145eV) 0.3569968E+01 ( 97.145eV) 0.3481514E+01 ( 94.738eV) 0.3460295E+01 ( 94.160eV) 0.3460294E+01 ( 94.160eV) 0.3295292E+01 ( 89.670eV) 0.3126079E+01 ( 85.066eV) 0.3126077E+01 ( 85.066eV) 0.3092244E+01 ( 84.145eV) 0.2930114E+01 ( 79.733eV) 0.2930110E+01 ( 79.733eV) 0.2277488E+01 ( 61.974eV) 0.2277487E+01 ( 61.974eV) 0.2259327E+01 ( 61.480eV) 0.1866157E+01 ( 50.781eV) 0.1654409E+01 ( 45.019eV) 0.1654409E+01 ( 45.019eV) 0.1502129E+01 ( 40.875eV) 0.1408778E+01 ( 38.335eV) 0.1408777E+01 ( 38.335eV) 0.1239035E+01 ( 33.716eV) 0.1017856E+01 ( 27.697eV) 0.7424124E+00 ( 20.202eV) 0.7297915E+00 ( 19.859eV) 0.7297909E+00 ( 19.859eV) 0.4878623E+00 ( 13.276eV) 0.4878620E+00 ( 13.276eV) 0.4494160E+00 ( 12.229eV) -0.2859870E+00 ( -7.782eV) Brillouin zone point: 135 pathlength= 36.766669 k =< 0.182 0.091 0.091> . =< 0.209 0.121 0.000> orbital energies: 0.3765537E+01 ( 102.466eV) 0.3596852E+01 ( 97.876eV) 0.3596670E+01 ( 97.871eV) 0.3505503E+01 ( 95.390eV) 0.3409475E+01 ( 92.777eV) 0.3399068E+01 ( 92.494eV) 0.3396568E+01 ( 92.426eV) 0.3152288E+01 ( 85.779eV) 0.3130995E+01 ( 85.199eV) 0.3072266E+01 ( 83.601eV) 0.2854751E+01 ( 77.682eV) 0.2818809E+01 ( 76.704eV) 0.2263692E+01 ( 61.599eV) 0.2226082E+01 ( 60.575eV) 0.2200081E+01 ( 59.868eV) 0.1966334E+01 ( 53.507eV) 0.1803818E+01 ( 49.085eV) 0.1611182E+01 ( 43.843eV) 0.1587207E+01 ( 43.190eV) 0.1386341E+01 ( 37.725eV) 0.1321686E+01 ( 35.965eV) 0.1258579E+01 ( 34.248eV) 0.1023016E+01 ( 27.838eV) 0.7814790E+00 ( 21.265eV) 0.7687298E+00 ( 20.918eV) 0.7342948E+00 ( 19.981eV) 0.4873877E+00 ( 13.263eV) 0.4273452E+00 ( 11.629eV) 0.4080522E+00 ( 11.104eV) -0.2717315E+00 ( -7.394eV) Brillouin zone point: 136 pathlength= 36.914748 k =< 0.273 0.091 0.091> . =< 0.349 0.121 -0.049> orbital energies: 0.3827791E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547583E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313713E+01 ( 90.171eV) 0.3299082E+01 ( 89.773eV) 0.3169638E+01 ( 86.251eV) 0.3143042E+01 ( 85.527eV) 0.3063046E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718672E+01 ( 73.979eV) 0.2203493E+01 ( 59.961eV) 0.2159122E+01 ( 58.753eV) 0.2132969E+01 ( 58.042eV) 0.2092231E+01 ( 56.933eV) 0.1980449E+01 ( 53.891eV) 0.1771439E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282137E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030759E+01 ( 28.049eV) 0.8166488E+00 ( 22.222eV) 0.8134096E+00 ( 22.134eV) 0.7672230E+00 ( 20.877eV) 0.4631515E+00 ( 12.603eV) 0.3903556E+00 ( 10.622eV) 0.3089107E+00 ( 8.406eV) -0.2405893E+00 ( -6.547eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 137 == == Optimizing Brillouin Zone Point: 138 == == Optimizing Brillouin Zone Point: 139 == == Optimizing Brillouin Zone Point: 140 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.973544E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.102315E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.107664E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.783259E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 137 pathlength= 37.062827 k =< 0.364 0.091 0.091> . =< 0.489 0.121 -0.099> orbital energies: 0.3617974E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502308E+01 ( 95.303eV) 0.3416038E+01 ( 92.956eV) 0.3400940E+01 ( 92.545eV) 0.3273656E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107558E+01 ( 84.562eV) 0.3068937E+01 ( 83.511eV) 0.2942485E+01 ( 80.070eV) 0.2677954E+01 ( 72.871eV) 0.2672846E+01 ( 72.732eV) 0.2332285E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959081E+01 ( 53.310eV) 0.1531573E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291800E+01 ( 35.152eV) 0.1288309E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480162E+00 ( 23.076eV) 0.8270120E+00 ( 22.504eV) 0.8021192E+00 ( 21.827eV) 0.4322639E+00 ( 11.763eV) 0.3692699E+00 ( 10.048eV) 0.1972957E+00 ( 5.369eV) -0.1932412E+00 ( -5.258eV) Brillouin zone point: 138 pathlength= 37.210906 k =< 0.455 0.091 0.091> . =< 0.628 0.121 -0.148> orbital energies: 0.3614647E+01 ( 98.360eV) 0.3571516E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303941E+01 ( 89.906eV) 0.3300769E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150898E+01 ( 85.741eV) 0.2956150E+01 ( 80.442eV) 0.2870296E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666777E+01 ( 72.567eV) 0.2652159E+01 ( 72.169eV) 0.2535552E+01 ( 68.996eV) 0.2395659E+01 ( 65.190eV) 0.2238963E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853086E+01 ( 50.425eV) 0.1523982E+01 ( 41.470eV) 0.1422449E+01 ( 38.707eV) 0.1357282E+01 ( 36.934eV) 0.1287883E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640046E+00 ( 23.511eV) 0.8255603E+00 ( 22.465eV) 0.8210898E+00 ( 22.343eV) 0.4053746E+00 ( 11.031eV) 0.3603747E+00 ( 9.806eV) 0.9232758E-01 ( 2.512eV) -0.1317528E+00 ( -3.585eV) Brillouin zone point: 139 pathlength= 37.358986 k =< 0.545 0.091 0.091> . =< 0.768 0.121 -0.197> orbital energies: 0.3613991E+01 ( 98.342eV) 0.3537889E+01 ( 96.272eV) 0.3356695E+01 ( 91.341eV) 0.3245046E+01 ( 88.303eV) 0.3237600E+01 ( 88.100eV) 0.3180509E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871390E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724621E+01 ( 74.141eV) 0.2673088E+01 ( 72.739eV) 0.2665217E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503284E+01 ( 68.118eV) 0.2440332E+01 ( 66.405eV) 0.2193208E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503769E+01 ( 40.920eV) 0.1448649E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290854E+01 ( 35.126eV) 0.1089609E+01 ( 29.650eV) 0.8697368E+00 ( 23.667eV) 0.8407152E+00 ( 22.877eV) 0.8085850E+00 ( 22.003eV) 0.3871651E+00 ( 10.535eV) 0.3637696E+00 ( 9.899eV) 0.1501060E-01 ( 0.408eV) -0.7241971E-01 ( -1.971eV) Brillouin zone point: 140 pathlength= 37.507065 k =< 0.636 0.091 0.091> . =< 0.907 0.121 -0.247> orbital energies: 0.3622200E+01 ( 98.566eV) 0.3583383E+01 ( 97.510eV) 0.3354174E+01 ( 91.272eV) 0.3274791E+01 ( 89.112eV) 0.3270770E+01 ( 89.003eV) 0.3168273E+01 ( 86.214eV) 0.3148343E+01 ( 85.671eV) 0.2895550E+01 ( 78.793eV) 0.2790184E+01 ( 75.925eV) 0.2764684E+01 ( 75.231eV) 0.2670774E+01 ( 72.676eV) 0.2667011E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431199E+01 ( 66.157eV) 0.2303671E+01 ( 62.687eV) 0.2165194E+01 ( 58.918eV) 0.1918691E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490999E+01 ( 40.572eV) 0.1471142E+01 ( 40.032eV) 0.1389090E+01 ( 37.799eV) 0.1289459E+01 ( 35.088eV) 0.1072882E+01 ( 29.195eV) 0.8684461E+00 ( 23.632eV) 0.8518540E+00 ( 23.180eV) 0.7963924E+00 ( 21.671eV) 0.3800009E+00 ( 10.340eV) 0.3784787E+00 ( 10.299eV) 0.6086574E-01 ( 1.656eV) -0.1093572E+00 ( -2.976eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 141 == == Optimizing Brillouin Zone Point: 142 == == Optimizing Brillouin Zone Point: 143 == == Optimizing Brillouin Zone Point: 144 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.844809E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.768265E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.108100E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.206954E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 2.600185347026226E-010 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 141 pathlength= 37.655144 k =< 0.727 0.091 0.091> . =< 1.047 0.121 -0.296> orbital energies: 0.3691725E+01 ( 100.458eV) 0.3615915E+01 ( 98.395eV) 0.3494346E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318662E+01 ( 90.306eV) 0.3289330E+01 ( 89.508eV) 0.3164234E+01 ( 86.104eV) 0.3034046E+01 ( 82.561eV) 0.3021362E+01 ( 82.216eV) 0.2863459E+01 ( 77.919eV) 0.2680603E+01 ( 72.943eV) 0.2667176E+01 ( 72.578eV) 0.2428082E+01 ( 66.072eV) 0.2212056E+01 ( 60.194eV) 0.2106486E+01 ( 57.321eV) 0.2080938E+01 ( 56.626eV) 0.2044352E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487812E+01 ( 40.486eV) 0.1453488E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291020E+01 ( 35.131eV) 0.1039769E+01 ( 28.294eV) 0.8597592E+00 ( 23.395eV) 0.8552660E+00 ( 23.273eV) 0.7807082E+00 ( 21.244eV) 0.4027419E+00 ( 10.959eV) 0.3850104E+00 ( 10.477eV) 0.1607535E+00 ( 4.374eV) -0.1740889E+00 ( -4.737eV) Brillouin zone point: 142 pathlength= 37.803223 k =< 0.818 0.091 0.091> . =< 1.187 0.121 -0.346> orbital energies: 0.3698493E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553188E+01 ( 96.688eV) 0.3445202E+01 ( 93.749eV) 0.3390145E+01 ( 92.251eV) 0.3325159E+01 ( 90.483eV) 0.3260477E+01 ( 88.723eV) 0.3176879E+01 ( 86.448eV) 0.3080891E+01 ( 83.836eV) 0.3022065E+01 ( 82.235eV) 0.2734769E+01 ( 74.417eV) 0.2689225E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177252E+01 ( 59.246eV) 0.2118143E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974232E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428121E+01 ( 38.861eV) 0.1290534E+01 ( 35.118eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407363E+00 ( 22.878eV) 0.8404517E+00 ( 22.870eV) 0.7519951E+00 ( 20.463eV) 0.4327929E+00 ( 11.777eV) 0.4021539E+00 ( 10.943eV) 0.2712434E+00 ( 7.381eV) -0.2265352E+00 ( -6.164eV) Brillouin zone point: 143 pathlength= 37.951302 k =< 0.909 0.091 0.091> . =< 1.326 0.121 -0.395> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691810E+01 ( 100.460eV) 0.3548353E+01 ( 96.556eV) 0.3531117E+01 ( 96.087eV) 0.3410173E+01 ( 92.796eV) 0.3354864E+01 ( 91.291eV) 0.3334555E+01 ( 90.739eV) 0.3242606E+01 ( 88.236eV) 0.3140535E+01 ( 85.459eV) 0.2987708E+01 ( 81.300eV) 0.2849345E+01 ( 77.535eV) 0.2773144E+01 ( 75.462eV) 0.2247571E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185452E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790799E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269362E+01 ( 34.541eV) 0.1013239E+01 ( 27.572eV) 0.8059003E+00 ( 21.930eV) 0.8050168E+00 ( 21.906eV) 0.7165314E+00 ( 19.498eV) 0.4610081E+00 ( 12.545eV) 0.4298726E+00 ( 11.698eV) 0.3806767E+00 ( 10.359eV) -0.2631969E+00 ( -7.162eV) Brillouin zone point: 144 pathlength= 39.487809 k =< 0.000 0.182 0.091> . =< -0.140 0.242 0.049> orbital energies: 0.3829016E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531114E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354844E+01 ( 91.291eV) 0.3334563E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059062E+00 ( 21.930eV) 0.8050095E+00 ( 21.906eV) 0.7165335E+00 ( 19.498eV) 0.4610143E+00 ( 12.545eV) 0.4298661E+00 ( 11.697eV) 0.3806766E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 145 == == Optimizing Brillouin Zone Point: 146 == == Optimizing Brillouin Zone Point: 147 == == Optimizing Brillouin Zone Point: 148 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.187939E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.220206E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.204847E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.103873E-03 ( 0.299999E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 145 pathlength= 39.635889 k =< 0.091 0.182 0.091> . =< 0.000 0.242 0.000> orbital energies: 0.3765537E+01 ( 102.466eV) 0.3596836E+01 ( 97.876eV) 0.3596683E+01 ( 97.871eV) 0.3505503E+01 ( 95.390eV) 0.3409475E+01 ( 92.777eV) 0.3399068E+01 ( 92.494eV) 0.3396568E+01 ( 92.426eV) 0.3152288E+01 ( 85.779eV) 0.3130995E+01 ( 85.199eV) 0.3072266E+01 ( 83.601eV) 0.2854751E+01 ( 77.682eV) 0.2818809E+01 ( 76.704eV) 0.2263692E+01 ( 61.599eV) 0.2226082E+01 ( 60.575eV) 0.2200081E+01 ( 59.868eV) 0.1966334E+01 ( 53.507eV) 0.1803818E+01 ( 49.085eV) 0.1611182E+01 ( 43.843eV) 0.1587207E+01 ( 43.190eV) 0.1386341E+01 ( 37.725eV) 0.1321686E+01 ( 35.965eV) 0.1258579E+01 ( 34.248eV) 0.1023016E+01 ( 27.838eV) 0.7814791E+00 ( 21.265eV) 0.7687298E+00 ( 20.918eV) 0.7342946E+00 ( 19.981eV) 0.4873880E+00 ( 13.263eV) 0.4273453E+00 ( 11.629eV) 0.4080519E+00 ( 11.104eV) -0.2717315E+00 ( -7.394eV) Brillouin zone point: 146 pathlength= 39.783968 k =< 0.182 0.182 0.091> . =< 0.140 0.242 -0.049> orbital energies: 0.3829018E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548348E+01 ( 96.556eV) 0.3531117E+01 ( 96.087eV) 0.3410189E+01 ( 92.797eV) 0.3354864E+01 ( 91.291eV) 0.3334547E+01 ( 90.738eV) 0.3242606E+01 ( 88.237eV) 0.3140531E+01 ( 85.459eV) 0.2987707E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773146E+01 ( 75.462eV) 0.2247587E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185442E+01 ( 59.469eV) 0.2045870E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694051E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275746E+01 ( 34.715eV) 0.1269360E+01 ( 34.541eV) 0.1013236E+01 ( 27.572eV) 0.8058992E+00 ( 21.930eV) 0.8050165E+00 ( 21.906eV) 0.7165347E+00 ( 19.498eV) 0.4610164E+00 ( 12.545eV) 0.4298724E+00 ( 11.698eV) 0.3806695E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) Brillouin zone point: 147 pathlength= 39.932047 k =< 0.273 0.182 0.091> . =< 0.279 0.242 -0.099> orbital energies: 0.3773451E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684624E+01 ( 100.265eV) 0.3471823E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268964E+01 ( 88.954eV) 0.3183366E+01 ( 86.624eV) 0.3182857E+01 ( 86.611eV) 0.2959545E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664897E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430184E+00 ( 22.940eV) 0.7280598E+00 ( 19.812eV) 0.4433005E+00 ( 12.063eV) 0.3630818E+00 ( 9.880eV) 0.3372591E+00 ( 9.177eV) -0.2377447E+00 ( -6.469eV) Brillouin zone point: 148 pathlength= 40.080126 k =< 0.364 0.182 0.091> . =< 0.419 0.242 -0.148> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522547E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088347E+01 ( 84.039eV) 0.2980024E+01 ( 81.091eV) 0.2965916E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859077E+00 ( 26.828eV) 0.9004620E+00 ( 24.503eV) 0.8574540E+00 ( 23.333eV) 0.7649953E+00 ( 20.817eV) 0.4145595E+00 ( 11.281eV) 0.3311237E+00 ( 9.010eV) 0.2412083E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 149 == == Optimizing Brillouin Zone Point: 150 == == Optimizing Brillouin Zone Point: 151 == == Optimizing Brillouin Zone Point: 152 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.106942E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.106030E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.899087E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.909200E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 149 pathlength= 40.228205 k =< 0.455 0.182 0.091> . =< 0.558 0.242 -0.197> orbital energies: 0.3589474E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409053E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162953E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996576E+01 ( 81.542eV) 0.2911532E+01 ( 79.227eV) 0.2771710E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249439E+00 ( 25.169eV) 0.8532642E+00 ( 23.219eV) 0.7952146E+00 ( 21.639eV) 0.3834295E+00 ( 10.434eV) 0.3191772E+00 ( 8.685eV) 0.1368762E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) Brillouin zone point: 150 pathlength= 40.376284 k =< 0.545 0.182 0.091> . =< 0.698 0.242 -0.247> orbital energies: 0.3599385E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870529E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491645E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344028E+00 ( 25.427eV) 0.8462989E+00 ( 23.029eV) 0.8075140E+00 ( 21.974eV) 0.3620758E+00 ( 9.853eV) 0.3172379E+00 ( 8.633eV) 0.4676113E-01 ( 1.272eV) -0.7431470E-01 ( -2.022eV) Brillouin zone point: 151 pathlength= 40.524364 k =< 0.636 0.182 0.091> . =< 0.838 0.242 -0.296> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084743E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547347E+01 ( 69.317eV) 0.2491641E+01 ( 67.802eV) 0.2337966E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959544E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467210E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344027E+00 ( 25.427eV) 0.8462996E+00 ( 23.029eV) 0.8075128E+00 ( 21.974eV) 0.3620734E+00 ( 9.853eV) 0.3172403E+00 ( 8.633eV) 0.4676080E-01 ( 1.272eV) -0.7431445E-01 ( -2.022eV) Brillouin zone point: 152 pathlength= 40.672443 k =< 0.727 0.182 0.091> . =< 0.977 0.242 -0.346> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562205E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604615E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068578E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249439E+00 ( 25.169eV) 0.8532655E+00 ( 23.219eV) 0.7952113E+00 ( 21.639eV) 0.3834246E+00 ( 10.434eV) 0.3191819E+00 ( 8.685eV) 0.1368758E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 153 == == Optimizing Brillouin Zone Point: 154 == == Optimizing Brillouin Zone Point: 155 == == Optimizing Brillouin Zone Point: 156 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.763089E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.830017E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.180274E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.191102E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 153 pathlength= 40.820522 k =< 0.818 0.182 0.091> . =< 1.117 0.242 -0.395> orbital energies: 0.3691598E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088351E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617165E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434359E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859082E+00 ( 26.828eV) 0.9004623E+00 ( 24.503eV) 0.8574549E+00 ( 23.333eV) 0.7649915E+00 ( 20.817eV) 0.4145536E+00 ( 11.281eV) 0.3311290E+00 ( 9.011eV) 0.2412082E+00 ( 6.564eV) -0.1958920E+00 ( -5.331eV) Brillouin zone point: 154 pathlength= 40.968601 k =< 0.909 0.182 0.091> . =< 1.256 0.242 -0.444> orbital energies: 0.3773450E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684627E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183320E+01 ( 86.623eV) 0.3182909E+01 ( 86.612eV) 0.2959547E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664873E+01 ( 45.304eV) 0.1663712E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915432E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430187E+00 ( 22.940eV) 0.7280569E+00 ( 19.812eV) 0.4432935E+00 ( 12.063eV) 0.3630831E+00 ( 9.880eV) 0.3372638E+00 ( 9.177eV) -0.2377444E+00 ( -6.469eV) Brillouin zone point: 155 pathlength= 42.505108 k =< 0.000 0.273 0.091> . =< -0.209 0.363 0.000> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260463E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227258E+01 ( 60.607eV) 0.2177264E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060606E+01 ( 56.072eV) 0.1974234E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407183E+00 ( 22.877eV) 0.8404675E+00 ( 22.870eV) 0.7519994E+00 ( 20.463eV) 0.4327990E+00 ( 11.777eV) 0.4021479E+00 ( 10.943eV) 0.2712437E+00 ( 7.381eV) -0.2265351E+00 ( -6.164eV) Brillouin zone point: 156 pathlength= 42.653188 k =< 0.091 0.273 0.091> . =< -0.070 0.363 -0.049> orbital energies: 0.3827792E+01 ( 104.160eV) 0.3621780E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547585E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313713E+01 ( 90.171eV) 0.3299083E+01 ( 89.773eV) 0.3169639E+01 ( 86.251eV) 0.3143042E+01 ( 85.527eV) 0.3063046E+01 ( 83.350eV) 0.2738916E+01 ( 74.530eV) 0.2718672E+01 ( 73.979eV) 0.2203492E+01 ( 59.961eV) 0.2159122E+01 ( 58.753eV) 0.2132968E+01 ( 58.041eV) 0.2092230E+01 ( 56.933eV) 0.1980447E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282137E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030759E+01 ( 28.049eV) 0.8166489E+00 ( 22.222eV) 0.8134096E+00 ( 22.134eV) 0.7672229E+00 ( 20.877eV) 0.4631517E+00 ( 12.603eV) 0.3903557E+00 ( 10.622eV) 0.3089105E+00 ( 8.406eV) -0.2405893E+00 ( -6.547eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 157 == == Optimizing Brillouin Zone Point: 158 == == Optimizing Brillouin Zone Point: 159 == == Optimizing Brillouin Zone Point: 160 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.207977E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.195873E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.121658E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108518E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 157 pathlength= 42.801267 k =< 0.182 0.273 0.091> . =< 0.070 0.363 -0.099> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684623E+01 ( 100.264eV) 0.3471823E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268962E+01 ( 88.954eV) 0.3183358E+01 ( 86.624eV) 0.3182864E+01 ( 86.611eV) 0.2959544E+01 ( 80.534eV) 0.2781196E+01 ( 75.681eV) 0.2672620E+01 ( 72.726eV) 0.2220731E+01 ( 60.430eV) 0.2198920E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664897E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430186E+00 ( 22.940eV) 0.7280597E+00 ( 19.812eV) 0.4433008E+00 ( 12.063eV) 0.3630819E+00 ( 9.880eV) 0.3372588E+00 ( 9.177eV) -0.2377447E+00 ( -6.469eV) Brillouin zone point: 158 pathlength= 42.949346 k =< 0.273 0.273 0.091> . =< 0.209 0.363 -0.148> orbital energies: 0.3814493E+01 ( 103.798eV) 0.3688534E+01 ( 100.371eV) 0.3649652E+01 ( 99.313eV) 0.3435401E+01 ( 93.483eV) 0.3308806E+01 ( 90.038eV) 0.3271880E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145612E+01 ( 85.597eV) 0.3083098E+01 ( 83.896eV) 0.2940261E+01 ( 80.009eV) 0.2828742E+01 ( 76.975eV) 0.2563076E+01 ( 69.745eV) 0.2338227E+01 ( 63.627eV) 0.2210003E+01 ( 60.138eV) 0.2077552E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774899E+01 ( 48.298eV) 0.1625127E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317070E+01 ( 35.840eV) 0.1258294E+01 ( 34.240eV) 0.9327535E+00 ( 25.382eV) 0.9026320E+00 ( 24.562eV) 0.9015709E+00 ( 24.533eV) 0.6974325E+00 ( 18.978eV) 0.3878513E+00 ( 10.554eV) 0.3658251E+00 ( 9.955eV) 0.3103605E+00 ( 8.445eV) -0.2180534E+00 ( -5.934eV) Brillouin zone point: 159 pathlength= 43.097425 k =< 0.364 0.273 0.091> . =< 0.349 0.363 -0.197> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551011E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485410E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201176E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998010E+01 ( 81.581eV) 0.2947671E+01 ( 80.211eV) 0.2912536E+01 ( 79.255eV) 0.2790797E+01 ( 75.942eV) 0.2495613E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196460E+01 ( 59.769eV) 0.2053454E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763777E+01 ( 47.995eV) 0.1751961E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626727E+00 ( 26.196eV) 0.9275292E+00 ( 25.240eV) 0.8926711E+00 ( 24.291eV) 0.7125654E+00 ( 19.390eV) 0.3635951E+00 ( 9.894eV) 0.3051919E+00 ( 8.305eV) 0.2684749E+00 ( 7.306eV) -0.1819209E+00 ( -4.950eV) Brillouin zone point: 160 pathlength= 43.245504 k =< 0.455 0.273 0.091> . =< 0.489 0.363 -0.247> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972855E+01 ( 80.896eV) 0.2958097E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357471E+00 ( 25.463eV) 0.8928298E+00 ( 24.295eV) 0.7510067E+00 ( 20.436eV) 0.3331641E+00 ( 9.066eV) 0.2762735E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304453E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 161 == == Optimizing Brillouin Zone Point: 162 == == Optimizing Brillouin Zone Point: 163 == == Optimizing Brillouin Zone Point: 164 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.113578E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.912370E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.922007E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.805470E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 161 pathlength= 43.393583 k =< 0.545 0.273 0.091> . =< 0.628 0.363 -0.296> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363496E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647656E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708519E+00 ( 26.418eV) 0.9080324E+00 ( 24.709eV) 0.7751682E+00 ( 21.094eV) 0.3154691E+00 ( 8.584eV) 0.2588738E+00 ( 7.044eV) 0.9538096E-01 ( 2.595eV) -0.6747189E-01 ( -1.836eV) Brillouin zone point: 162 pathlength= 43.541663 k =< 0.636 0.273 0.091> . =< 0.768 0.363 -0.346> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841088E+01 ( 77.311eV) 0.2811391E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597775E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936547E+00 ( 24.318eV) 0.7933567E+00 ( 21.589eV) 0.3232388E+00 ( 8.796eV) 0.2409976E+00 ( 6.558eV) 0.5429492E-01 ( 1.477eV) -0.3281599E-01 ( -0.893eV) Brillouin zone point: 163 pathlength= 43.689742 k =< 0.727 0.273 0.091> . =< 0.907 0.363 -0.395> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507686E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951960E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542029E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180853E+01 ( 59.344eV) 0.2093084E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922748E+00 ( 27.001eV) 0.8635425E+00 ( 23.498eV) 0.8170782E+00 ( 22.234eV) 0.3490110E+00 ( 9.497eV) 0.2317163E+00 ( 6.305eV) 0.1265178E+00 ( 3.443eV) -0.8968490E-01 ( -2.440eV) Brillouin zone point: 164 pathlength= 43.837821 k =< 0.818 0.273 0.091> . =< 1.047 0.363 -0.444> orbital energies: 0.3632769E+01 ( 98.853eV) 0.3585214E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462422E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150913E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939436E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622622E+01 ( 71.366eV) 0.2568892E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144092E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773035E+00 ( 26.594eV) 0.9670308E+00 ( 26.314eV) 0.8447386E+00 ( 22.987eV) 0.8129454E+00 ( 22.122eV) 0.3835558E+00 ( 10.437eV) 0.2479708E+00 ( 6.748eV) 0.2099897E+00 ( 5.714eV) -0.1494855E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 165 == == Optimizing Brillouin Zone Point: 166 == == Optimizing Brillouin Zone Point: 167 == == Optimizing Brillouin Zone Point: 168 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.674359E-04 ( 0.299999E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.172329E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.164051E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.180576E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 165 pathlength= 43.985900 k =< 0.909 0.273 0.091> . =< 1.187 0.363 -0.494> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522550E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685712E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301943E+01 ( 35.428eV) 0.1275290E+01 ( 34.703eV) 0.9859083E+00 ( 26.828eV) 0.9004629E+00 ( 24.503eV) 0.8574539E+00 ( 23.333eV) 0.7649930E+00 ( 20.817eV) 0.4145531E+00 ( 11.281eV) 0.3311289E+00 ( 9.011eV) 0.2412083E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 166 pathlength= 45.522407 k =< 0.000 0.364 0.091> . =< -0.279 0.484 -0.049> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426264E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863461E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080936E+01 ( 56.626eV) 0.2044357E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597635E+00 ( 23.396eV) 0.8552591E+00 ( 23.273eV) 0.7807123E+00 ( 21.244eV) 0.4027477E+00 ( 10.959eV) 0.3850042E+00 ( 10.477eV) 0.1607536E+00 ( 4.374eV) -0.1740889E+00 ( -4.737eV) Brillouin zone point: 167 pathlength= 45.670486 k =< 0.091 0.364 0.091> . =< -0.140 0.484 -0.099> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595770E+01 ( 97.847eV) 0.3502309E+01 ( 95.303eV) 0.3416037E+01 ( 92.956eV) 0.3400940E+01 ( 92.545eV) 0.3273656E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107559E+01 ( 84.562eV) 0.3068938E+01 ( 83.511eV) 0.2942485E+01 ( 80.070eV) 0.2677954E+01 ( 72.871eV) 0.2672846E+01 ( 72.732eV) 0.2332285E+01 ( 63.465eV) 0.2184927E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959081E+01 ( 53.310eV) 0.1531573E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291800E+01 ( 35.152eV) 0.1288309E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480162E+00 ( 23.076eV) 0.8270120E+00 ( 22.504eV) 0.8021192E+00 ( 21.827eV) 0.4322638E+00 ( 11.763eV) 0.3692700E+00 ( 10.048eV) 0.1972954E+00 ( 5.369eV) -0.1932415E+00 ( -5.258eV) Brillouin zone point: 168 pathlength= 45.818566 k =< 0.182 0.364 0.091> . =< 0.000 0.484 -0.148> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088347E+01 ( 84.039eV) 0.2980021E+01 ( 81.091eV) 0.2965916E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165559E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859077E+00 ( 26.828eV) 0.9004611E+00 ( 24.503eV) 0.8574553E+00 ( 23.333eV) 0.7649954E+00 ( 20.817eV) 0.4145598E+00 ( 11.281eV) 0.3311230E+00 ( 9.010eV) 0.2412091E+00 ( 6.564eV) -0.1958923E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 169 == == Optimizing Brillouin Zone Point: 170 == == Optimizing Brillouin Zone Point: 171 == == Optimizing Brillouin Zone Point: 172 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.200614E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.109955E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.110299E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.112115E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 169 pathlength= 45.966645 k =< 0.273 0.364 0.091> . =< 0.140 0.484 -0.197> orbital energies: 0.3755862E+01 ( 102.203eV) 0.3551010E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485411E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201176E+01 ( 87.109eV) 0.3091401E+01 ( 84.122eV) 0.2998009E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912537E+01 ( 79.255eV) 0.2790799E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196461E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626726E+00 ( 26.196eV) 0.9275293E+00 ( 25.240eV) 0.8926710E+00 ( 24.291eV) 0.7125653E+00 ( 19.390eV) 0.3635956E+00 ( 9.894eV) 0.3051926E+00 ( 8.305eV) 0.2684734E+00 ( 7.306eV) -0.1819210E+00 ( -4.950eV) Brillouin zone point: 170 pathlength= 46.114724 k =< 0.364 0.364 0.091> . =< 0.279 0.484 -0.247> orbital energies: 0.3816572E+01 ( 103.855eV) 0.3560159E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422380E+01 ( 93.128eV) 0.3332981E+01 ( 90.696eV) 0.3033505E+01 ( 82.547eV) 0.2994739E+01 ( 81.492eV) 0.2988863E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810467E+01 ( 76.477eV) 0.2611164E+01 ( 71.054eV) 0.2349510E+01 ( 63.934eV) 0.2213733E+01 ( 60.239eV) 0.2058234E+01 ( 56.008eV) 0.1964834E+01 ( 53.466eV) 0.1958791E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739056E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356384E+01 ( 36.909eV) 0.1302586E+01 ( 35.445eV) 0.1002075E+01 ( 27.268eV) 0.1001045E+01 ( 27.240eV) 0.8304287E+00 ( 22.597eV) 0.6834512E+00 ( 18.598eV) 0.3147914E+00 ( 8.566eV) 0.3040179E+00 ( 8.273eV) 0.2393726E+00 ( 6.514eV) -0.1516044E+00 ( -4.125eV) Brillouin zone point: 171 pathlength= 46.262803 k =< 0.455 0.364 0.091> . =< 0.419 0.484 -0.296> orbital energies: 0.3713871E+01 ( 101.060eV) 0.3587429E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3023997E+01 ( 82.288eV) 0.3011261E+01 ( 81.941eV) 0.2901503E+01 ( 78.955eV) 0.2853520E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347284E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051268E+00 ( 21.909eV) 0.7058424E+00 ( 19.207eV) 0.2885886E+00 ( 7.853eV) 0.2645021E+00 ( 7.198eV) 0.1910700E+00 ( 5.199eV) -0.1058524E+00 ( -2.880eV) Brillouin zone point: 172 pathlength= 46.410882 k =< 0.545 0.364 0.091> . =< 0.558 0.484 -0.346> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078973E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944727E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007656E+01 ( 27.420eV) 0.8416485E+00 ( 22.903eV) 0.7424681E+00 ( 20.204eV) 0.2744062E+00 ( 7.467eV) 0.2176706E+00 ( 5.923eV) 0.1299348E+00 ( 3.536eV) -0.4717972E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 173 == == Optimizing Brillouin Zone Point: 174 == == Optimizing Brillouin Zone Point: 175 == == Optimizing Brillouin Zone Point: 176 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.110188E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.897846E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.894271E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.720958E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 173 pathlength= 46.558961 k =< 0.636 0.364 0.091> . =< 0.698 0.484 -0.395> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434972E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084018E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594627E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000245E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207491E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889834E+00 ( 26.912eV) 0.9376040E+00 ( 25.514eV) 0.7623221E+00 ( 20.744eV) 0.2854202E+00 ( 7.767eV) 0.1755546E+00 ( 4.777eV) 0.7781721E-01 ( 2.118eV) 0.6233469E-02 ( 0.170eV) Brillouin zone point: 174 pathlength= 46.707041 k =< 0.727 0.364 0.091> . =< 0.838 0.484 -0.444> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522804E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186629E+01 ( 86.713eV) 0.3074251E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999579E+01 ( 81.623eV) 0.2894858E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455171E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214782E+01 ( 60.268eV) 0.2176590E+01 ( 59.228eV) 0.2044970E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350381E+00 ( 25.444eV) 0.7872016E+00 ( 21.421eV) 0.3123932E+00 ( 8.501eV) 0.1646368E+00 ( 4.480eV) 0.1132941E+00 ( 3.083eV) -0.3024846E-01 ( -0.823eV) Brillouin zone point: 175 pathlength= 46.855120 k =< 0.818 0.364 0.091> . =< 0.977 0.484 -0.494> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507686E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951958E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696932E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922790E+00 ( 27.001eV) 0.8635409E+00 ( 23.498eV) 0.8170781E+00 ( 22.234eV) 0.3490104E+00 ( 9.497eV) 0.2317168E+00 ( 6.305eV) 0.1265177E+00 ( 3.443eV) -0.8968521E-01 ( -2.440eV) Brillouin zone point: 176 pathlength= 47.003199 k =< 0.909 0.364 0.091> . =< 1.117 0.484 -0.543> orbital energies: 0.3589477E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162950E+01 ( 86.069eV) 0.3043172E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604612E+01 ( 70.876eV) 0.2549221E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873821E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249458E+00 ( 25.169eV) 0.8532622E+00 ( 23.219eV) 0.7952140E+00 ( 21.639eV) 0.3834230E+00 ( 10.434eV) 0.3191828E+00 ( 8.685eV) 0.1368759E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 177 == == Optimizing Brillouin Zone Point: 178 == == Optimizing Brillouin Zone Point: 179 == == Optimizing Brillouin Zone Point: 180 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.160561E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.165730E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.164493E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.180034E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 177 pathlength= 48.539706 k =< 0.000 0.455 0.091> . =< -0.349 0.605 -0.099> orbital energies: 0.3622203E+01 ( 98.566eV) 0.3583380E+01 ( 97.510eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764688E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389092E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684494E+00 ( 23.632eV) 0.8518479E+00 ( 23.180eV) 0.7963961E+00 ( 21.671eV) 0.3799944E+00 ( 10.340eV) 0.3784844E+00 ( 10.299eV) 0.6086600E-01 ( 1.656eV) -0.1093576E+00 ( -2.976eV) Brillouin zone point: 178 pathlength= 48.687785 k =< 0.091 0.455 0.091> . =< -0.209 0.605 -0.148> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571516E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303941E+01 ( 89.906eV) 0.3300769E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150898E+01 ( 85.741eV) 0.2956151E+01 ( 80.442eV) 0.2870296E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666777E+01 ( 72.567eV) 0.2652159E+01 ( 72.169eV) 0.2535552E+01 ( 68.996eV) 0.2395659E+01 ( 65.190eV) 0.2238963E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853086E+01 ( 50.425eV) 0.1523982E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357282E+01 ( 36.934eV) 0.1287883E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640045E+00 ( 23.511eV) 0.8255603E+00 ( 22.465eV) 0.8210898E+00 ( 22.343eV) 0.4053745E+00 ( 11.031eV) 0.3603748E+00 ( 9.806eV) 0.9232717E-01 ( 2.512eV) -0.1317528E+00 ( -3.585eV) Brillouin zone point: 179 pathlength= 48.835865 k =< 0.182 0.455 0.091> . =< -0.070 0.605 -0.197> orbital energies: 0.3589473E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549223E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249441E+00 ( 25.169eV) 0.8532644E+00 ( 23.219eV) 0.7952145E+00 ( 21.639eV) 0.3834297E+00 ( 10.434eV) 0.3191773E+00 ( 8.685eV) 0.1368760E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) Brillouin zone point: 180 pathlength= 48.983944 k =< 0.273 0.455 0.091> . =< 0.070 0.605 -0.247> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481222E+01 ( 94.730eV) 0.3388702E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972855E+01 ( 80.896eV) 0.2958097E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964795E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700314E+01 ( 46.268eV) 0.1536370E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357474E+00 ( 25.463eV) 0.8928299E+00 ( 24.295eV) 0.7510067E+00 ( 20.436eV) 0.3331642E+00 ( 9.066eV) 0.2762737E+00 ( 7.518eV) 0.1847572E+00 ( 5.028eV) -0.1304452E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 181 == == Optimizing Brillouin Zone Point: 182 == == Optimizing Brillouin Zone Point: 183 == == Optimizing Brillouin Zone Point: 184 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.104853E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.107531E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.110627E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.989158E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 181 pathlength= 49.132023 k =< 0.364 0.455 0.091> . =< 0.209 0.605 -0.296> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587428E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3024000E+01 ( 82.288eV) 0.3011258E+01 ( 81.941eV) 0.2901503E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347283E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051272E+00 ( 21.909eV) 0.7058417E+00 ( 19.207eV) 0.2885918E+00 ( 7.853eV) 0.2644984E+00 ( 7.197eV) 0.1910704E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) Brillouin zone point: 182 pathlength= 49.280102 k =< 0.455 0.455 0.091> . =< 0.349 0.605 -0.346> orbital energies: 0.3737748E+01 ( 101.710eV) 0.3585905E+01 ( 97.578eV) 0.3444530E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257083E+01 ( 88.630eV) 0.3145354E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943286E+01 ( 80.092eV) 0.2742803E+01 ( 74.636eV) 0.2628596E+01 ( 71.528eV) 0.2617371E+01 ( 71.223eV) 0.2505733E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175462E+01 ( 59.198eV) 0.2102447E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764977E+01 ( 48.028eV) 0.1675745E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337229E+01 ( 36.388eV) 0.1088063E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561983E+00 ( 20.577eV) 0.6816317E+00 ( 18.548eV) 0.2826477E+00 ( 7.691eV) 0.2540859E+00 ( 6.914eV) 0.1433299E+00 ( 3.900eV) -0.6593182E-01 ( -1.794eV) Brillouin zone point: 183 pathlength= 49.428181 k =< 0.545 0.455 0.091> . =< 0.489 0.605 -0.395> orbital energies: 0.3651272E+01 ( 99.357eV) 0.3588321E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398188E+01 ( 65.259eV) 0.2388262E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464868E+00 ( 20.313eV) 0.7152422E+00 ( 19.463eV) 0.2509492E+00 ( 6.829eV) 0.2453235E+00 ( 6.676eV) 0.9129910E-01 ( 2.484eV) -0.1259693E-01 ( -0.343eV) Brillouin zone point: 184 pathlength= 49.576260 k =< 0.636 0.455 0.091> . =< 0.628 0.605 -0.444> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.697eV) 0.3500878E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179769E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217734E+00 ( 22.362eV) 0.7403250E+00 ( 20.145eV) 0.2591304E+00 ( 7.051eV) 0.1899630E+00 ( 5.169eV) 0.5370562E-01 ( 1.461eV) 0.4040483E-01 ( 1.099eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 185 == == Optimizing Brillouin Zone Point: 186 == == Optimizing Brillouin Zone Point: 187 == == Optimizing Brillouin Zone Point: 188 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.101251E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.860307E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.754715E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.180243E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 185 pathlength= 49.724340 k =< 0.727 0.455 0.091> . =< 0.768 0.605 -0.494> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434970E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024119E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321801E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889798E+00 ( 26.912eV) 0.9376037E+00 ( 25.514eV) 0.7623218E+00 ( 20.744eV) 0.2854193E+00 ( 7.767eV) 0.1755553E+00 ( 4.777eV) 0.7781653E-01 ( 2.118eV) 0.6233567E-02 ( 0.170eV) Brillouin zone point: 186 pathlength= 49.872419 k =< 0.818 0.455 0.091> . =< 0.907 0.605 -0.543> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841092E+01 ( 77.311eV) 0.2811383E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597773E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008731E+01 ( 27.449eV) 0.8936518E+00 ( 24.318eV) 0.7933565E+00 ( 21.589eV) 0.3232371E+00 ( 8.796eV) 0.2409993E+00 ( 6.558eV) 0.5429473E-01 ( 1.477eV) -0.3281623E-01 ( -0.893eV) Brillouin zone point: 187 pathlength= 50.020498 k =< 0.909 0.455 0.091> . =< 1.047 0.605 -0.592> orbital energies: 0.3599391E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178474E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870527E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337966E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069426E+01 ( 29.101eV) 0.9344052E+00 ( 25.427eV) 0.8462943E+00 ( 23.029eV) 0.8075162E+00 ( 21.974eV) 0.3620693E+00 ( 9.852eV) 0.3172437E+00 ( 8.633eV) 0.4676064E-01 ( 1.272eV) -0.7431434E-01 ( -2.022eV) Brillouin zone point: 188 pathlength= 51.557005 k =< 0.000 0.545 0.091> . =< -0.419 0.725 -0.148> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237603E+01 ( 88.100eV) 0.3180507E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871392E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817125E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415341E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697394E+00 ( 23.667eV) 0.8407092E+00 ( 22.877eV) 0.8085886E+00 ( 22.003eV) 0.3871588E+00 ( 10.535eV) 0.3637755E+00 ( 9.899eV) 0.1501008E-01 ( 0.408eV) -0.7241935E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 189 == == Optimizing Brillouin Zone Point: 190 == == Optimizing Brillouin Zone Point: 191 == == Optimizing Brillouin Zone Point: 192 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.158461E-03 ( 0.299998E+02) - error(after)= 0.213163E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.162551E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.187233E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.109020E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 189 pathlength= 51.705084 k =< 0.091 0.545 0.091> . =< -0.279 0.725 -0.197> orbital energies: 0.3613991E+01 ( 98.342eV) 0.3537888E+01 ( 96.272eV) 0.3356696E+01 ( 91.341eV) 0.3245045E+01 ( 88.303eV) 0.3237600E+01 ( 88.100eV) 0.3180509E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724621E+01 ( 74.141eV) 0.2673088E+01 ( 72.739eV) 0.2665217E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503284E+01 ( 68.118eV) 0.2440332E+01 ( 66.405eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503769E+01 ( 40.920eV) 0.1448649E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290854E+01 ( 35.126eV) 0.1089609E+01 ( 29.650eV) 0.8697370E+00 ( 23.667eV) 0.8407151E+00 ( 22.877eV) 0.8085852E+00 ( 22.003eV) 0.3871653E+00 ( 10.535eV) 0.3637696E+00 ( 9.899eV) 0.1501016E-01 ( 0.408eV) -0.7241945E-01 ( -1.971eV) Brillouin zone point: 190 pathlength= 51.853163 k =< 0.182 0.545 0.091> . =< -0.140 0.725 -0.247> orbital energies: 0.3599386E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870529E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491645E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344032E+00 ( 25.427eV) 0.8462990E+00 ( 23.029eV) 0.8075141E+00 ( 21.974eV) 0.3620760E+00 ( 9.853eV) 0.3172381E+00 ( 8.633eV) 0.4676082E-01 ( 1.272eV) -0.7431444E-01 ( -2.022eV) Brillouin zone point: 191 pathlength= 52.001243 k =< 0.273 0.545 0.091> . =< 0.000 0.725 -0.296> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647656E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708523E+00 ( 26.418eV) 0.9080324E+00 ( 24.709eV) 0.7751680E+00 ( 21.094eV) 0.3154691E+00 ( 8.584eV) 0.2588741E+00 ( 7.044eV) 0.9538021E-01 ( 2.595eV) -0.6747145E-01 ( -1.836eV) Brillouin zone point: 192 pathlength= 52.149322 k =< 0.364 0.545 0.091> . =< 0.140 0.725 -0.346> orbital energies: 0.3617065E+01 ( 98.426eV) 0.3596430E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081056E+01 ( 29.417eV) 0.1007656E+01 ( 27.420eV) 0.8416487E+00 ( 22.903eV) 0.7424677E+00 ( 20.204eV) 0.2744069E+00 ( 7.467eV) 0.2176703E+00 ( 5.923eV) 0.1299345E+00 ( 3.536eV) -0.4718015E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 193 == == Optimizing Brillouin Zone Point: 194 == == Optimizing Brillouin Zone Point: 195 == == Optimizing Brillouin Zone Point: 196 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.947422E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.847447E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.887883E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.730579E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 2.559192503035859E-003 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed Brillouin zone point: 193 pathlength= 52.297401 k =< 0.455 0.545 0.091> . =< 0.279 0.725 -0.395> orbital energies: 0.3651273E+01 ( 99.357eV) 0.3588321E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024499E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388263E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.581eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464868E+00 ( 20.313eV) 0.7152421E+00 ( 19.463eV) 0.2509492E+00 ( 6.829eV) 0.2453236E+00 ( 6.676eV) 0.9129899E-01 ( 2.484eV) -0.1259689E-01 ( -0.343eV) Brillouin zone point: 194 pathlength= 52.445480 k =< 0.545 0.545 0.091> . =< 0.419 0.725 -0.444> orbital energies: 0.3669023E+01 ( 99.840eV) 0.3630111E+01 ( 98.781eV) 0.3485176E+01 ( 94.837eV) 0.3392220E+01 ( 92.308eV) 0.3240482E+01 ( 88.179eV) 0.3141474E+01 ( 85.485eV) 0.3108631E+01 ( 84.591eV) 0.3003042E+01 ( 81.718eV) 0.2538772E+01 ( 69.084eV) 0.2468564E+01 ( 67.174eV) 0.2433707E+01 ( 66.225eV) 0.2398088E+01 ( 65.256eV) 0.2385682E+01 ( 64.918eV) 0.2328301E+01 ( 63.357eV) 0.2243277E+01 ( 61.043eV) 0.2233723E+01 ( 60.783eV) 0.2009188E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742193E+01 ( 47.408eV) 0.1651253E+01 ( 44.933eV) 0.1383499E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126294E+01 ( 30.648eV) 0.1119311E+01 ( 30.458eV) 0.7235321E+00 ( 19.688eV) 0.6887181E+00 ( 18.741eV) 0.2717273E+00 ( 7.394eV) 0.2398345E+00 ( 6.526eV) 0.3655549E-01 ( 0.995eV) 0.3362636E-01 ( 0.915eV) Brillouin zone point: 195 pathlength= 52.593559 k =< 0.636 0.545 0.091> . =< 0.558 0.725 -0.494> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572565E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192741E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350751E+01 ( 36.756eV) 0.1347798E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464883E+00 ( 20.313eV) 0.7152404E+00 ( 19.463eV) 0.2509479E+00 ( 6.829eV) 0.2453244E+00 ( 6.676eV) 0.9129911E-01 ( 2.484eV) -0.1259666E-01 ( -0.343eV) Brillouin zone point: 196 pathlength= 52.741638 k =< 0.727 0.545 0.091> . =< 0.698 0.725 -0.543> orbital energies: 0.3617068E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018831E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779753E+01 ( 75.642eV) 0.2714900E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414360E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594032E+01 ( 43.376eV) 0.1365508E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007653E+01 ( 27.420eV) 0.8416494E+00 ( 22.903eV) 0.7424668E+00 ( 20.204eV) 0.2744048E+00 ( 7.467eV) 0.2176719E+00 ( 5.923eV) 0.1299346E+00 ( 3.536eV) -0.4717959E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 197 == == Optimizing Brillouin Zone Point: 198 == == Optimizing Brillouin Zone Point: 199 == == Optimizing Brillouin Zone Point: 200 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.955567E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.963813E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.179825E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.161477E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 197 pathlength= 52.889718 k =< 0.818 0.545 0.091> . =< 0.838 0.725 -0.592> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066424E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918053E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647655E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891914E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238178E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708530E+00 ( 26.418eV) 0.9080300E+00 ( 24.709eV) 0.7751677E+00 ( 21.094eV) 0.3154640E+00 ( 8.584eV) 0.2588785E+00 ( 7.044eV) 0.9538007E-01 ( 2.595eV) -0.6747128E-01 ( -1.836eV) Brillouin zone point: 198 pathlength= 53.037797 k =< 0.909 0.545 0.091> . =< 0.977 0.725 -0.642> orbital energies: 0.3599391E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178473E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870526E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597939E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069427E+01 ( 29.101eV) 0.9344048E+00 ( 25.427eV) 0.8462946E+00 ( 23.029eV) 0.8075165E+00 ( 21.974eV) 0.3620687E+00 ( 9.852eV) 0.3172446E+00 ( 8.633eV) 0.4676072E-01 ( 1.272eV) -0.7431419E-01 ( -2.022eV) Brillouin zone point: 199 pathlength= 54.574304 k =< 0.000 0.636 0.091> . =< -0.489 0.846 -0.197> orbital energies: 0.3614647E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303941E+01 ( 89.906eV) 0.3300766E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652153E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357279E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640056E+00 ( 23.511eV) 0.8255542E+00 ( 22.465eV) 0.8210943E+00 ( 22.343eV) 0.4053675E+00 ( 11.031eV) 0.3603813E+00 ( 9.807eV) 0.9232694E-01 ( 2.512eV) -0.1317525E+00 ( -3.585eV) Brillouin zone point: 200 pathlength= 54.722383 k =< 0.091 0.636 0.091> . =< -0.349 0.846 -0.247> orbital energies: 0.3622199E+01 ( 98.566eV) 0.3583383E+01 ( 97.510eV) 0.3354175E+01 ( 91.272eV) 0.3274790E+01 ( 89.112eV) 0.3270770E+01 ( 89.003eV) 0.3168274E+01 ( 86.214eV) 0.3148343E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790182E+01 ( 75.925eV) 0.2764685E+01 ( 75.232eV) 0.2670774E+01 ( 72.676eV) 0.2667011E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431200E+01 ( 66.157eV) 0.2303671E+01 ( 62.687eV) 0.2165194E+01 ( 58.918eV) 0.1918691E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490998E+01 ( 40.572eV) 0.1471142E+01 ( 40.032eV) 0.1389090E+01 ( 37.799eV) 0.1289459E+01 ( 35.088eV) 0.1072882E+01 ( 29.195eV) 0.8684461E+00 ( 23.632eV) 0.8518542E+00 ( 23.180eV) 0.7963925E+00 ( 21.671eV) 0.3800008E+00 ( 10.340eV) 0.3784786E+00 ( 10.299eV) 0.6086577E-01 ( 1.656eV) -0.1093574E+00 ( -2.976eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 201 == == Optimizing Brillouin Zone Point: 202 == == Optimizing Brillouin Zone Point: 203 == == Optimizing Brillouin Zone Point: 204 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.166433E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.184111E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.115261E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.105494E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 201 pathlength= 54.870462 k =< 0.182 0.636 0.091> . =< -0.209 0.846 -0.296> orbital energies: 0.3599385E+01 ( 97.945eV) 0.3452673E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643976E+01 ( 71.947eV) 0.2597940E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491641E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959543E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467210E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344030E+00 ( 25.427eV) 0.8462996E+00 ( 23.029eV) 0.8075130E+00 ( 21.974eV) 0.3620735E+00 ( 9.853eV) 0.3172406E+00 ( 8.633eV) 0.4676057E-01 ( 1.272eV) -0.7431424E-01 ( -2.022eV) Brillouin zone point: 202 pathlength= 55.018541 k =< 0.273 0.636 0.091> . =< -0.070 0.846 -0.346> orbital energies: 0.3593680E+01 ( 97.790eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028283E+01 ( 82.404eV) 0.2998327E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597777E+01 ( 70.690eV) 0.2523835E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091621E+01 ( 56.916eV) 0.2056487E+01 ( 55.960eV) 0.1945938E+01 ( 52.952eV) 0.1638829E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008728E+01 ( 27.449eV) 0.8936548E+00 ( 24.318eV) 0.7933563E+00 ( 21.588eV) 0.3232391E+00 ( 8.796eV) 0.2409977E+00 ( 6.558eV) 0.5429483E-01 ( 1.477eV) -0.3281661E-01 ( -0.893eV) Brillouin zone point: 203 pathlength= 55.166621 k =< 0.364 0.636 0.091> . =< 0.070 0.846 -0.395> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024117E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.318eV) 0.2654001E+01 ( 72.220eV) 0.2594628E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215563E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000245E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207491E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889833E+00 ( 26.912eV) 0.9376040E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854195E+00 ( 7.767eV) 0.1755554E+00 ( 4.777eV) 0.7781692E-01 ( 2.118eV) 0.6233558E-02 ( 0.170eV) Brillouin zone point: 204 pathlength= 55.314700 k =< 0.455 0.636 0.091> . =< 0.209 0.846 -0.444> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.696eV) 0.3500877E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065310E+01 ( 28.989eV) 0.8217735E+00 ( 22.362eV) 0.7403250E+00 ( 20.145eV) 0.2591301E+00 ( 7.051eV) 0.1899630E+00 ( 5.169eV) 0.5370580E-01 ( 1.461eV) 0.4040542E-01 ( 1.099eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 205 == == Optimizing Brillouin Zone Point: 206 == == Optimizing Brillouin Zone Point: 207 == == Optimizing Brillouin Zone Point: 208 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.828278E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.704911E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.629762E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.815765E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 205 pathlength= 55.462779 k =< 0.545 0.636 0.091> . =< 0.349 0.846 -0.494> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192742E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347805E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464883E+00 ( 20.313eV) 0.7152406E+00 ( 19.463eV) 0.2509481E+00 ( 6.829eV) 0.2453244E+00 ( 6.676eV) 0.9129833E-01 ( 2.484eV) -0.1259566E-01 ( -0.343eV) Brillouin zone point: 206 pathlength= 55.610858 k =< 0.636 0.636 0.091> . =< 0.489 0.846 -0.543> orbital energies: 0.3737752E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444528E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257081E+01 ( 88.630eV) 0.3145359E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943288E+01 ( 80.092eV) 0.2742799E+01 ( 74.636eV) 0.2628599E+01 ( 71.528eV) 0.2617366E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289509E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102446E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846873E+01 ( 50.256eV) 0.1764975E+01 ( 48.028eV) 0.1675745E+01 ( 45.600eV) 0.1374698E+01 ( 37.408eV) 0.1337241E+01 ( 36.388eV) 0.1088059E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561997E+00 ( 20.577eV) 0.6816295E+00 ( 18.548eV) 0.2826469E+00 ( 7.691eV) 0.2540849E+00 ( 6.914eV) 0.1433311E+00 ( 3.900eV) -0.6593129E-01 ( -1.794eV) Brillouin zone point: 207 pathlength= 55.758937 k =< 0.727 0.636 0.091> . =< 0.628 0.846 -0.592> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370928E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024002E+01 ( 82.288eV) 0.3011263E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803107E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026033E+01 ( 55.132eV) 0.1948994E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347287E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059826E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051286E+00 ( 21.909eV) 0.7058397E+00 ( 19.207eV) 0.2885895E+00 ( 7.853eV) 0.2644992E+00 ( 7.197eV) 0.1910711E+00 ( 5.199eV) -0.1058522E+00 ( -2.880eV) Brillouin zone point: 208 pathlength= 55.907016 k =< 0.818 0.636 0.091> . =< 0.768 0.846 -0.642> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972850E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907472E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712717E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463496E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357454E+00 ( 25.463eV) 0.8928314E+00 ( 24.295eV) 0.7510047E+00 ( 20.436eV) 0.3331587E+00 ( 9.066eV) 0.2762779E+00 ( 7.518eV) 0.1847580E+00 ( 5.028eV) -0.1304449E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 209 == == Optimizing Brillouin Zone Point: 210 == == Optimizing Brillouin Zone Point: 211 == == Optimizing Brillouin Zone Point: 212 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.932304E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.177937E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.183328E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.177387E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 209 pathlength= 56.055096 k =< 0.909 0.636 0.091> . =< 0.907 0.846 -0.691> orbital energies: 0.3589477E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409051E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162951E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604613E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068584E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873821E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020251E+01 ( 27.763eV) 0.9249456E+00 ( 25.169eV) 0.8532627E+00 ( 23.219eV) 0.7952136E+00 ( 21.639eV) 0.3834221E+00 ( 10.434eV) 0.3191840E+00 ( 8.686eV) 0.1368757E+00 ( 3.725eV) -0.1390690E+00 ( -3.784eV) Brillouin zone point: 210 pathlength= 57.591603 k =< 0.000 0.727 0.091> . =< -0.558 0.967 -0.247> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400942E+01 ( 92.545eV) 0.3273662E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184923E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531576E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480179E+00 ( 23.076eV) 0.8270154E+00 ( 22.504eV) 0.8021129E+00 ( 21.827eV) 0.4322570E+00 ( 11.762eV) 0.3692761E+00 ( 10.049eV) 0.1972952E+00 ( 5.369eV) -0.1932413E+00 ( -5.258eV) Brillouin zone point: 211 pathlength= 57.739682 k =< 0.091 0.727 0.091> . =< -0.419 0.967 -0.296> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554685E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426264E+01 ( 93.234eV) 0.3318662E+01 ( 90.306eV) 0.3289330E+01 ( 89.508eV) 0.3164235E+01 ( 86.104eV) 0.3034046E+01 ( 82.561eV) 0.3021362E+01 ( 82.216eV) 0.2863459E+01 ( 77.919eV) 0.2680603E+01 ( 72.943eV) 0.2667176E+01 ( 72.578eV) 0.2428082E+01 ( 66.072eV) 0.2212057E+01 ( 60.194eV) 0.2106487E+01 ( 57.321eV) 0.2080938E+01 ( 56.626eV) 0.2044353E+01 ( 55.630eV) 0.1908382E+01 ( 51.930eV) 0.1487812E+01 ( 40.486eV) 0.1453489E+01 ( 39.552eV) 0.1323531E+01 ( 36.015eV) 0.1291020E+01 ( 35.131eV) 0.1039769E+01 ( 28.294eV) 0.8597594E+00 ( 23.395eV) 0.8552661E+00 ( 23.273eV) 0.7807083E+00 ( 21.244eV) 0.4027420E+00 ( 10.959eV) 0.3850105E+00 ( 10.477eV) 0.1607533E+00 ( 4.374eV) -0.1740888E+00 ( -4.737eV) Brillouin zone point: 212 pathlength= 57.887761 k =< 0.182 0.727 0.091> . =< -0.279 0.967 -0.346> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604616E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068577E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249441E+00 ( 25.169eV) 0.8532654E+00 ( 23.219eV) 0.7952115E+00 ( 21.639eV) 0.3834246E+00 ( 10.434eV) 0.3191821E+00 ( 8.685eV) 0.1368756E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 213 == == Optimizing Brillouin Zone Point: 214 == == Optimizing Brillouin Zone Point: 215 == == Optimizing Brillouin Zone Point: 216 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.187545E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.120517E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.103259E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.841692E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 213 pathlength= 58.035840 k =< 0.273 0.727 0.091> . =< -0.140 0.967 -0.395> orbital energies: 0.3583417E+01 ( 97.510eV) 0.3507686E+01 ( 95.450eV) 0.3424589E+01 ( 93.189eV) 0.3381657E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951959E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180854E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928810E+01 ( 52.486eV) 0.1694463E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922750E+00 ( 27.001eV) 0.8635436E+00 ( 23.498eV) 0.8170769E+00 ( 22.234eV) 0.3490112E+00 ( 9.497eV) 0.2317165E+00 ( 6.305eV) 0.1265175E+00 ( 3.443eV) -0.8968520E-01 ( -2.440eV) Brillouin zone point: 214 pathlength= 58.183920 k =< 0.364 0.727 0.091> . =< 0.000 0.967 -0.444> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522804E+01 ( 95.861eV) 0.3396025E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074251E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999579E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605019E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214782E+01 ( 60.268eV) 0.2176589E+01 ( 59.228eV) 0.2044969E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350378E+00 ( 25.444eV) 0.7872015E+00 ( 21.421eV) 0.3123935E+00 ( 8.501eV) 0.1646367E+00 ( 4.480eV) 0.1132938E+00 ( 3.083eV) -0.3024869E-01 ( -0.823eV) Brillouin zone point: 215 pathlength= 58.331999 k =< 0.455 0.727 0.091> . =< 0.140 0.967 -0.494> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482506E+01 ( 94.765eV) 0.3434970E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321800E+01 ( 63.180eV) 0.2267178E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889797E+00 ( 26.912eV) 0.9376038E+00 ( 25.514eV) 0.7623217E+00 ( 20.744eV) 0.2854193E+00 ( 7.767eV) 0.1755551E+00 ( 4.777eV) 0.7781727E-01 ( 2.118eV) 0.6233577E-02 ( 0.170eV) Brillouin zone point: 216 pathlength= 58.480078 k =< 0.545 0.727 0.091> . =< 0.279 0.967 -0.543> orbital energies: 0.3617067E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018831E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779753E+01 ( 75.642eV) 0.2714900E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414360E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365508E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416495E+00 ( 22.903eV) 0.7424666E+00 ( 20.204eV) 0.2744046E+00 ( 7.467eV) 0.2176716E+00 ( 5.923eV) 0.1299350E+00 ( 3.536eV) -0.4717954E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 217 == == Optimizing Brillouin Zone Point: 218 == == Optimizing Brillouin Zone Point: 219 == == Optimizing Brillouin Zone Point: 220 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.599011E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.801137E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.747997E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.850884E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 217 pathlength= 58.628157 k =< 0.636 0.727 0.091> . =< 0.419 0.967 -0.592> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370928E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024002E+01 ( 82.288eV) 0.3011263E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803107E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026033E+01 ( 55.132eV) 0.1948994E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347287E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059827E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051286E+00 ( 21.909eV) 0.7058398E+00 ( 19.207eV) 0.2885893E+00 ( 7.853eV) 0.2644991E+00 ( 7.197eV) 0.1910713E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) Brillouin zone point: 218 pathlength= 58.776236 k =< 0.727 0.727 0.091> . =< 0.558 0.967 -0.642> orbital energies: 0.3816574E+01 ( 103.855eV) 0.3560157E+01 ( 96.878eV) 0.3484612E+01 ( 94.822eV) 0.3422382E+01 ( 93.128eV) 0.3332982E+01 ( 90.696eV) 0.3033506E+01 ( 82.547eV) 0.2994738E+01 ( 81.492eV) 0.2988862E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810466E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349510E+01 ( 63.934eV) 0.2213728E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964819E+01 ( 53.466eV) 0.1958802E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739058E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356388E+01 ( 36.909eV) 0.1302593E+01 ( 35.446eV) 0.1002115E+01 ( 27.269eV) 0.1001001E+01 ( 27.239eV) 0.8304300E+00 ( 22.597eV) 0.6834489E+00 ( 18.598eV) 0.3147915E+00 ( 8.566eV) 0.3040132E+00 ( 8.273eV) 0.2393767E+00 ( 6.514eV) -0.1516041E+00 ( -4.125eV) Brillouin zone point: 219 pathlength= 58.924315 k =< 0.818 0.727 0.091> . =< 0.698 0.967 -0.691> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551015E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485407E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091394E+01 ( 84.122eV) 0.2998012E+01 ( 81.581eV) 0.2947673E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482547E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763780E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330677E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626718E+00 ( 26.196eV) 0.9275273E+00 ( 25.240eV) 0.8926733E+00 ( 24.291eV) 0.7125628E+00 ( 19.390eV) 0.3635905E+00 ( 9.894eV) 0.3051936E+00 ( 8.305eV) 0.2684765E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) Brillouin zone point: 220 pathlength= 59.072395 k =< 0.909 0.727 0.091> . =< 0.838 0.967 -0.740> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522549E+01 ( 95.854eV) 0.3458485E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685712E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120025E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859085E+00 ( 26.828eV) 0.9004627E+00 ( 24.503eV) 0.8574544E+00 ( 23.333eV) 0.7649926E+00 ( 20.817eV) 0.4145525E+00 ( 11.281eV) 0.3311291E+00 ( 9.011eV) 0.2412088E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 221 == == Optimizing Brillouin Zone Point: 222 == == Optimizing Brillouin Zone Point: 223 == == Optimizing Brillouin Zone Point: 224 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.192092E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.178812E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.183705E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.199066E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 221 pathlength= 60.608902 k =< 0.000 0.818 0.091> . =< -0.628 1.088 -0.296> orbital energies: 0.3827787E+01 ( 104.160eV) 0.3621780E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547586E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299093E+01 ( 89.774eV) 0.3169643E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203481E+01 ( 59.960eV) 0.2159120E+01 ( 58.753eV) 0.2132970E+01 ( 58.042eV) 0.2092237E+01 ( 56.933eV) 0.1980447E+01 ( 53.891eV) 0.1771440E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166470E+00 ( 22.222eV) 0.8134162E+00 ( 22.134eV) 0.7672166E+00 ( 20.877eV) 0.4631447E+00 ( 12.603eV) 0.3903617E+00 ( 10.622eV) 0.3089104E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 222 pathlength= 60.756981 k =< 0.091 0.818 0.091> . =< -0.489 1.088 -0.346> orbital energies: 0.3698493E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445202E+01 ( 93.749eV) 0.3390143E+01 ( 92.251eV) 0.3325158E+01 ( 90.483eV) 0.3260477E+01 ( 88.723eV) 0.3176879E+01 ( 86.448eV) 0.3080891E+01 ( 83.836eV) 0.3022065E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689226E+01 ( 73.178eV) 0.2227256E+01 ( 60.607eV) 0.2177252E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974232E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428121E+01 ( 38.861eV) 0.1290534E+01 ( 35.117eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407091E+00 ( 22.877eV) 0.8404791E+00 ( 22.871eV) 0.7519955E+00 ( 20.463eV) 0.4327929E+00 ( 11.777eV) 0.4021542E+00 ( 10.943eV) 0.2712434E+00 ( 7.381eV) -0.2265351E+00 ( -6.164eV) Brillouin zone point: 223 pathlength= 60.905060 k =< 0.182 0.818 0.091> . =< -0.349 1.088 -0.395> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458478E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154320E+01 ( 85.834eV) 0.3088351E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685716E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379696E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120029E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981969E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627528E+01 ( 44.288eV) 0.1434359E+01 ( 39.031eV) 0.1301946E+01 ( 35.428eV) 0.1275289E+01 ( 34.703eV) 0.9859081E+00 ( 26.828eV) 0.9004627E+00 ( 24.503eV) 0.8574549E+00 ( 23.333eV) 0.7649913E+00 ( 20.817eV) 0.4145534E+00 ( 11.281eV) 0.3311291E+00 ( 9.011eV) 0.2412080E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) Brillouin zone point: 224 pathlength= 61.053139 k =< 0.273 0.818 0.091> . =< -0.209 1.088 -0.444> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585213E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462420E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150913E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975875E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622622E+01 ( 71.366eV) 0.2568892E+01 ( 69.904eV) 0.2528045E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144092E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001451E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754286E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773034E+00 ( 26.594eV) 0.9670309E+00 ( 26.314eV) 0.8447388E+00 ( 22.987eV) 0.8129455E+00 ( 22.122eV) 0.3835559E+00 ( 10.437eV) 0.2479709E+00 ( 6.748eV) 0.2099898E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 225 == == Optimizing Brillouin Zone Point: 226 == == Optimizing Brillouin Zone Point: 227 == == Optimizing Brillouin Zone Point: 228 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.122981E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.124001E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.102969E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.755409E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 225 pathlength= 61.201218 k =< 0.364 0.818 0.091> . =< -0.070 1.088 -0.494> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507686E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696931E+01 ( 73.388eV) 0.2602921E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180853E+01 ( 59.344eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922790E+00 ( 27.001eV) 0.8635411E+00 ( 23.498eV) 0.8170783E+00 ( 22.234eV) 0.3490104E+00 ( 9.497eV) 0.2317168E+00 ( 6.305eV) 0.1265176E+00 ( 3.443eV) -0.8968475E-01 ( -2.440eV) Brillouin zone point: 226 pathlength= 61.349298 k =< 0.455 0.818 0.091> . =< 0.070 1.088 -0.543> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323806E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811385E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597773E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480987E+01 ( 67.512eV) 0.2451172E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091623E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396722E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008731E+01 ( 27.449eV) 0.8936512E+00 ( 24.318eV) 0.7933570E+00 ( 21.589eV) 0.3232372E+00 ( 8.796eV) 0.2409988E+00 ( 6.558eV) 0.5429503E-01 ( 1.477eV) -0.3281611E-01 ( -0.893eV) Brillouin zone point: 227 pathlength= 61.497377 k =< 0.545 0.818 0.091> . =< 0.209 1.088 -0.592> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918052E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684638E+01 ( 73.053eV) 0.2647655E+01 ( 72.047eV) 0.2490606E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891914E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238179E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708528E+00 ( 26.418eV) 0.9080297E+00 ( 24.709eV) 0.7751674E+00 ( 21.094eV) 0.3154648E+00 ( 8.584eV) 0.2588774E+00 ( 7.044eV) 0.9538041E-01 ( 2.595eV) -0.6747127E-01 ( -1.836eV) Brillouin zone point: 228 pathlength= 61.645456 k =< 0.636 0.818 0.091> . =< 0.349 1.088 -0.642> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101406E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958100E+01 ( 80.495eV) 0.2907472E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712717E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463495E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357452E+00 ( 25.463eV) 0.8928311E+00 ( 24.295eV) 0.7510049E+00 ( 20.436eV) 0.3331586E+00 ( 9.066eV) 0.2762781E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304448E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 229 == == Optimizing Brillouin Zone Point: 230 == == Optimizing Brillouin Zone Point: 231 == == Optimizing Brillouin Zone Point: 232 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.710615E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.732210E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.898530E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.201198E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 229 pathlength= 61.793535 k =< 0.727 0.818 0.091> . =< 0.489 1.088 -0.691> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551015E+01 ( 96.629eV) 0.3507894E+01 ( 95.455eV) 0.3485408E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201179E+01 ( 87.109eV) 0.3091393E+01 ( 84.122eV) 0.2998013E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482547E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763781E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534873E+01 ( 41.766eV) 0.1330677E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626720E+00 ( 26.196eV) 0.9275271E+00 ( 25.239eV) 0.8926733E+00 ( 24.291eV) 0.7125628E+00 ( 19.390eV) 0.3635904E+00 ( 9.894eV) 0.3051936E+00 ( 8.305eV) 0.2684769E+00 ( 7.306eV) -0.1819206E+00 ( -4.950eV) Brillouin zone point: 230 pathlength= 61.941614 k =< 0.818 0.818 0.091> . =< 0.628 1.088 -0.740> orbital energies: 0.3814494E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649656E+01 ( 99.313eV) 0.3435395E+01 ( 93.483eV) 0.3308808E+01 ( 90.038eV) 0.3271880E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145603E+01 ( 85.597eV) 0.3083104E+01 ( 83.896eV) 0.2940262E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563074E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2209994E+01 ( 60.137eV) 0.2077553E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534868E+01 ( 41.766eV) 0.1317073E+01 ( 35.840eV) 0.1258298E+01 ( 34.240eV) 0.9327558E+00 ( 25.382eV) 0.9026212E+00 ( 24.562eV) 0.9015801E+00 ( 24.533eV) 0.6974296E+00 ( 18.978eV) 0.3878447E+00 ( 10.554eV) 0.3658252E+00 ( 9.955eV) 0.3103664E+00 ( 8.446eV) -0.2180531E+00 ( -5.934eV) Brillouin zone point: 231 pathlength= 62.089693 k =< 0.909 0.818 0.091> . =< 0.768 1.088 -0.790> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711250E+01 ( 100.989eV) 0.3684625E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183373E+01 ( 86.625eV) 0.3182856E+01 ( 86.611eV) 0.2959547E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672620E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924794E+01 ( 52.377eV) 0.1664899E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255923E+01 ( 34.176eV) 0.9915433E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430190E+00 ( 22.940eV) 0.7280563E+00 ( 19.812eV) 0.4432944E+00 ( 12.063eV) 0.3630831E+00 ( 9.880eV) 0.3372627E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 232 pathlength= 63.626201 k =< 0.000 0.909 0.091> . =< -0.698 1.209 -0.346> orbital energies: 0.3765538E+01 ( 102.466eV) 0.3596840E+01 ( 97.876eV) 0.3596674E+01 ( 97.871eV) 0.3505503E+01 ( 95.390eV) 0.3409486E+01 ( 92.778eV) 0.3399058E+01 ( 92.494eV) 0.3396569E+01 ( 92.426eV) 0.3152290E+01 ( 85.779eV) 0.3130998E+01 ( 85.199eV) 0.3072264E+01 ( 83.601eV) 0.2854752E+01 ( 77.682eV) 0.2818810E+01 ( 76.704eV) 0.2263678E+01 ( 61.598eV) 0.2226082E+01 ( 60.575eV) 0.2200091E+01 ( 59.868eV) 0.1966336E+01 ( 53.507eV) 0.1803818E+01 ( 49.085eV) 0.1611182E+01 ( 43.843eV) 0.1587208E+01 ( 43.190eV) 0.1386340E+01 ( 37.725eV) 0.1321687E+01 ( 35.965eV) 0.1258581E+01 ( 34.248eV) 0.1023018E+01 ( 27.838eV) 0.7814804E+00 ( 21.265eV) 0.7687336E+00 ( 20.918eV) 0.7342885E+00 ( 19.981eV) 0.4873807E+00 ( 13.262eV) 0.4273464E+00 ( 11.629eV) 0.4080568E+00 ( 11.104eV) -0.2717314E+00 ( -7.394eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 233 == == Optimizing Brillouin Zone Point: 234 == == Optimizing Brillouin Zone Point: 235 == == Optimizing Brillouin Zone Point: 236 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.207090E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.189833E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.187871E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106886E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 233 pathlength= 63.774280 k =< 0.091 0.909 0.091> . =< -0.558 1.209 -0.395> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691809E+01 ( 100.460eV) 0.3548352E+01 ( 96.556eV) 0.3531116E+01 ( 96.087eV) 0.3410173E+01 ( 92.796eV) 0.3354861E+01 ( 91.291eV) 0.3334559E+01 ( 90.739eV) 0.3242607E+01 ( 88.237eV) 0.3140535E+01 ( 85.459eV) 0.2987708E+01 ( 81.300eV) 0.2849345E+01 ( 77.535eV) 0.2773144E+01 ( 75.462eV) 0.2247571E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185452E+01 ( 59.470eV) 0.2045870E+01 ( 55.671eV) 0.1790801E+01 ( 48.731eV) 0.1694052E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269362E+01 ( 34.541eV) 0.1013239E+01 ( 27.572eV) 0.8059005E+00 ( 21.930eV) 0.8050169E+00 ( 21.906eV) 0.7165309E+00 ( 19.498eV) 0.4610081E+00 ( 12.545eV) 0.4298725E+00 ( 11.698eV) 0.3806763E+00 ( 10.359eV) -0.2631970E+00 ( -7.162eV) Brillouin zone point: 234 pathlength= 63.922359 k =< 0.182 0.909 0.091> . =< -0.419 1.209 -0.444> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711250E+01 ( 100.989eV) 0.3684626E+01 ( 100.265eV) 0.3471827E+01 ( 94.474eV) 0.3334194E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183374E+01 ( 86.625eV) 0.3182856E+01 ( 86.611eV) 0.2959548E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664899E+01 ( 45.305eV) 0.1663686E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915431E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430186E+00 ( 22.940eV) 0.7280566E+00 ( 19.812eV) 0.4432942E+00 ( 12.063eV) 0.3630828E+00 ( 9.880eV) 0.3372631E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 235 pathlength= 64.070438 k =< 0.273 0.909 0.091> . =< -0.279 1.209 -0.494> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627956E+01 ( 98.723eV) 0.3522550E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685712E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859084E+00 ( 26.828eV) 0.9004627E+00 ( 24.503eV) 0.8574539E+00 ( 23.333eV) 0.7649929E+00 ( 20.817eV) 0.4145533E+00 ( 11.281eV) 0.3311287E+00 ( 9.011eV) 0.2412085E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 236 pathlength= 64.218517 k =< 0.364 0.909 0.091> . =< -0.140 1.209 -0.543> orbital energies: 0.3589477E+01 ( 97.675eV) 0.3562202E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162950E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911532E+01 ( 79.227eV) 0.2771710E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604612E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873821E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249455E+00 ( 25.169eV) 0.8532623E+00 ( 23.219eV) 0.7952138E+00 ( 21.639eV) 0.3834230E+00 ( 10.434eV) 0.3191826E+00 ( 8.685eV) 0.1368761E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 237 == == Optimizing Brillouin Zone Point: 238 == == Optimizing Brillouin Zone Point: 239 == == Optimizing Brillouin Zone Point: 240 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.105983E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.899027E-04 ( 0.299999E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.909827E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.762413E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 2.049637002996627E-005 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 237 pathlength= 64.366597 k =< 0.455 0.909 0.091> . =< 0.000 1.209 -0.592> orbital energies: 0.3599390E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178474E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870527E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069426E+01 ( 29.101eV) 0.9344050E+00 ( 25.427eV) 0.8462943E+00 ( 23.029eV) 0.8075160E+00 ( 21.974eV) 0.3620693E+00 ( 9.852eV) 0.3172435E+00 ( 8.633eV) 0.4676097E-01 ( 1.272eV) -0.7431450E-01 ( -2.022eV) Brillouin zone point: 238 pathlength= 64.514676 k =< 0.545 0.909 0.091> . =< 0.140 1.209 -0.642> orbital energies: 0.3599391E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178473E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870526E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643974E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337966E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849212E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069427E+01 ( 29.101eV) 0.9344051E+00 ( 25.427eV) 0.8462946E+00 ( 23.029eV) 0.8075160E+00 ( 21.974eV) 0.3620694E+00 ( 9.852eV) 0.3172437E+00 ( 8.633eV) 0.4676070E-01 ( 1.272eV) -0.7431407E-01 ( -2.022eV) Brillouin zone point: 239 pathlength= 64.662755 k =< 0.636 0.909 0.091> . =< 0.279 1.209 -0.691> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562206E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162951E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604612E+01 ( 70.876eV) 0.2549221E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873822E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020251E+01 ( 27.763eV) 0.9249455E+00 ( 25.169eV) 0.8532625E+00 ( 23.219eV) 0.7952135E+00 ( 21.639eV) 0.3834229E+00 ( 10.434eV) 0.3191827E+00 ( 8.685eV) 0.1368760E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 240 pathlength= 64.810834 k =< 0.727 0.909 0.091> . =< 0.419 1.209 -0.740> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627957E+01 ( 98.723eV) 0.3522550E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980028E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685712E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859085E+00 ( 26.828eV) 0.9004625E+00 ( 24.503eV) 0.8574541E+00 ( 23.333eV) 0.7649928E+00 ( 20.817eV) 0.4145531E+00 ( 11.281eV) 0.3311288E+00 ( 9.011eV) 0.2412084E+00 ( 6.564eV) -0.1958920E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 241 == == Optimizing Brillouin Zone Point: 242 == == Optimizing Brillouin Zone Point: 243 == == Optimizing Brillouin Zone Point: 244 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.829484E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.106290E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.286317E-03 ( 0.299997E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.313374E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 241 pathlength= 64.958913 k =< 0.818 0.909 0.091> . =< 0.558 1.209 -0.790> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684626E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183319E+01 ( 86.623eV) 0.3182911E+01 ( 86.612eV) 0.2959547E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664873E+01 ( 45.304eV) 0.1663712E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915433E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430188E+00 ( 22.940eV) 0.7280567E+00 ( 19.812eV) 0.4432935E+00 ( 12.063eV) 0.3630833E+00 ( 9.880eV) 0.3372637E+00 ( 9.177eV) -0.2377444E+00 ( -6.469eV) Brillouin zone point: 242 pathlength= 65.106992 k =< 0.909 0.909 0.091> . =< 0.698 1.209 -0.839> orbital energies: 0.3829018E+01 ( 104.194eV) 0.3691809E+01 ( 100.460eV) 0.3548353E+01 ( 96.556eV) 0.3531117E+01 ( 96.087eV) 0.3410174E+01 ( 92.796eV) 0.3354864E+01 ( 91.291eV) 0.3334556E+01 ( 90.739eV) 0.3242606E+01 ( 88.236eV) 0.3140535E+01 ( 85.459eV) 0.2987708E+01 ( 81.300eV) 0.2849345E+01 ( 77.535eV) 0.2773144E+01 ( 75.462eV) 0.2247571E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185452E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790799E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269362E+01 ( 34.541eV) 0.1013239E+01 ( 27.572eV) 0.8059009E+00 ( 21.930eV) 0.8050165E+00 ( 21.906eV) 0.7165307E+00 ( 19.498eV) 0.4610081E+00 ( 12.545eV) 0.4298724E+00 ( 11.698eV) 0.3806764E+00 ( 10.359eV) -0.2631970E+00 ( -7.162eV) Brillouin zone point: 243 pathlength= 66.906423 k =< 0.000 0.000 0.182> . =< 0.000 0.000 0.296> orbital energies: 0.3798934E+01 ( 103.375eV) 0.3798933E+01 ( 103.375eV) 0.3590054E+01 ( 97.691eV) 0.3420934E+01 ( 93.089eV) 0.3420929E+01 ( 93.089eV) 0.3324732E+01 ( 90.471eV) 0.3318779E+01 ( 90.309eV) 0.3204472E+01 ( 87.199eV) 0.3131570E+01 ( 85.215eV) 0.3131566E+01 ( 85.215eV) 0.2789332E+01 ( 75.902eV) 0.2789328E+01 ( 75.902eV) 0.2203044E+01 ( 59.948eV) 0.2203031E+01 ( 59.948eV) 0.2182741E+01 ( 59.396eV) 0.2016728E+01 ( 54.878eV) 0.1821394E+01 ( 49.563eV) 0.1821378E+01 ( 49.563eV) 0.1464421E+01 ( 39.849eV) 0.1349681E+01 ( 36.727eV) 0.1349673E+01 ( 36.727eV) 0.1266082E+01 ( 34.452eV) 0.1036015E+01 ( 28.192eV) 0.7878078E+00 ( 21.438eV) 0.7679627E+00 ( 20.897eV) 0.7679471E+00 ( 20.897eV) 0.4586857E+00 ( 12.482eV) 0.4586686E+00 ( 12.481eV) 0.3446585E+00 ( 9.379eV) -0.2603728E+00 ( -7.085eV) Brillouin zone point: 244 pathlength= 67.054503 k =< 0.091 0.000 0.182> . =< 0.140 0.000 0.247> orbital energies: 0.3456823E+02 ( 940.657eV) 0.3691807E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531116E+01 ( 96.087eV) 0.3410186E+01 ( 92.797eV) 0.3354847E+01 ( 91.291eV) 0.3334560E+01 ( 90.739eV) 0.3242612E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059064E+00 ( 21.930eV) 0.8050095E+00 ( 21.906eV) 0.7165331E+00 ( 19.498eV) 0.4610145E+00 ( 12.545eV) 0.4298660E+00 ( 11.697eV) 0.3806767E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 245 == == Optimizing Brillouin Zone Point: 246 == == Optimizing Brillouin Zone Point: 247 == == Optimizing Brillouin Zone Point: 248 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.297336E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.304465E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.112117E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.177172E-01 ( 0.299823E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 245 pathlength= 67.202582 k =< 0.182 0.000 0.182> . =< 0.279 0.000 0.197> orbital energies: 0.3868883E+01 ( 105.278eV) 0.3726032E+01 ( 101.391eV) 0.3726032E+01 ( 101.391eV) 0.3420214E+01 ( 93.069eV) 0.3337949E+01 ( 90.831eV) 0.3335175E+01 ( 90.755eV) 0.3282061E+01 ( 89.310eV) 0.3282043E+01 ( 89.310eV) 0.3076830E+01 ( 83.725eV) 0.2924949E+01 ( 79.593eV) 0.2924943E+01 ( 79.592eV) 0.2662020E+01 ( 72.438eV) 0.2234224E+01 ( 60.797eV) 0.2174697E+01 ( 59.177eV) 0.2142418E+01 ( 58.299eV) 0.2142408E+01 ( 58.298eV) 0.1754972E+01 ( 47.756eV) 0.1638214E+01 ( 44.578eV) 0.1638213E+01 ( 44.578eV) 0.1553530E+01 ( 42.274eV) 0.1292913E+01 ( 35.182eV) 0.1242926E+01 ( 33.822eV) 0.9692353E+00 ( 26.374eV) 0.8571737E+00 ( 23.325eV) 0.8571662E+00 ( 23.325eV) 0.6847094E+00 ( 18.632eV) 0.4072749E+00 ( 11.083eV) 0.3947844E+00 ( 10.743eV) 0.3947784E+00 ( 10.743eV) -0.2490072E+00 ( -6.776eV) Brillouin zone point: 246 pathlength= 67.350661 k =< 0.273 0.000 0.182> . =< 0.419 0.000 0.148> orbital energies: 0.3814493E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172814E+01 ( 86.337eV) 0.3145612E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327549E+00 ( 25.382eV) 0.9026216E+00 ( 24.562eV) 0.9015801E+00 ( 24.533eV) 0.6974316E+00 ( 18.978eV) 0.3878499E+00 ( 10.554eV) 0.3658196E+00 ( 9.955eV) 0.3103667E+00 ( 8.446eV) -0.2180532E+00 ( -5.934eV) Brillouin zone point: 247 pathlength= 67.498740 k =< 0.364 0.000 0.182> . =< 0.558 0.000 0.099> orbital energies: 0.3667143E+01 ( 99.789eV) 0.3561073E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031578E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161141E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906974E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320866E+01 ( 35.943eV) 0.1300622E+01 ( 35.392eV) 0.9338309E+00 ( 25.411eV) 0.9273548E+00 ( 25.235eV) 0.9255166E+00 ( 25.185eV) 0.7310795E+00 ( 19.894eV) 0.3547646E+00 ( 9.654eV) 0.3484080E+00 ( 9.481eV) 0.2083259E+00 ( 5.669eV) -0.1710583E+00 ( -4.655eV) Brillouin zone point: 248 pathlength= 67.646819 k =< 0.455 0.000 0.182> . =< 0.698 0.000 0.049> orbital energies: 0.3536015E+01 ( 96.221eV) 0.3494576E+01 ( 95.093eV) 0.3421233E+01 ( 93.097eV) 0.3380630E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759191E+01 ( 75.082eV) 0.2677930E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541009E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092803E+01 ( 56.949eV) 0.2076920E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567976E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849827E+00 ( 26.803eV) 0.9388832E+00 ( 25.549eV) 0.9241821E+00 ( 25.148eV) 0.7543825E+00 ( 20.528eV) 0.3444732E+00 ( 9.374eV) 0.3203738E+00 ( 8.718eV) 0.1088671E+00 ( 2.962eV) -0.1102274E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 249 == == Optimizing Brillouin Zone Point: 250 == == Optimizing Brillouin Zone Point: 251 == == Optimizing Brillouin Zone Point: 252 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.100615E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.876906E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.870424E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.839374E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 249 pathlength= 67.794898 k =< 0.545 0.000 0.182> . =< 0.838 0.000 0.000> orbital energies: 0.3498628E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433006E+01 ( 93.418eV) 0.3180029E+01 ( 86.534eV) 0.3124413E+01 ( 85.020eV) 0.3110199E+01 ( 84.633eV) 0.3038678E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837319E+01 ( 77.208eV) 0.2734079E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561135E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415388E+01 ( 65.727eV) 0.2400876E+01 ( 65.332eV) 0.2139379E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416289E+01 ( 38.540eV) 0.1231784E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415114E+00 ( 25.620eV) 0.9075017E+00 ( 24.695eV) 0.7715014E+00 ( 20.994eV) 0.3541616E+00 ( 9.637eV) 0.2936400E+00 ( 7.990eV) 0.3498786E-01 ( 0.952eV) -0.5226570E-01 ( -1.422eV) Brillouin zone point: 250 pathlength= 67.942978 k =< 0.636 0.000 0.182> . =< 0.977 0.000 -0.049> orbital energies: 0.3512993E+01 ( 95.594eV) 0.3501145E+01 ( 95.272eV) 0.3491812E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088980E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609573E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489568E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371552E+00 ( 25.501eV) 0.8816752E+00 ( 23.992eV) 0.7926106E+00 ( 21.568eV) 0.3761598E+00 ( 10.236eV) 0.2787541E+00 ( 7.585eV) 0.8034551E-01 ( 2.186eV) -0.8864170E-01 ( -2.412eV) Brillouin zone point: 251 pathlength= 68.091057 k =< 0.727 0.000 0.182> . =< 1.117 0.000 -0.099> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579734E+01 ( 97.410eV) 0.3563061E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009193E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672871E+01 ( 45.522eV) 0.1420565E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192397E+00 ( 25.014eV) 0.8457377E+00 ( 23.014eV) 0.8157473E+00 ( 22.198eV) 0.4071913E+00 ( 11.080eV) 0.2781338E+00 ( 7.568eV) 0.1767205E+00 ( 4.809eV) -0.1523611E+00 ( -4.146eV) Brillouin zone point: 252 pathlength= 68.239136 k =< 0.818 0.000 0.182> . =< 1.256 0.000 -0.148> orbital energies: 0.3795584E+01 ( 103.284eV) 0.3665479E+01 ( 99.744eV) 0.3467440E+01 ( 94.355eV) 0.3461107E+01 ( 94.182eV) 0.3387155E+01 ( 92.170eV) 0.3253943E+01 ( 88.545eV) 0.3178216E+01 ( 86.484eV) 0.3106902E+01 ( 84.544eV) 0.3025134E+01 ( 82.319eV) 0.3024529E+01 ( 82.302eV) 0.2649102E+01 ( 72.086eV) 0.2642451E+01 ( 71.905eV) 0.2302257E+01 ( 62.648eV) 0.2175274E+01 ( 59.193eV) 0.2163216E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004976E+01 ( 54.559eV) 0.1724844E+01 ( 46.936eV) 0.1717698E+01 ( 46.741eV) 0.1388413E+01 ( 37.781eV) 0.1293632E+01 ( 35.202eV) 0.1251307E+01 ( 34.050eV) 0.1018363E+01 ( 27.711eV) 0.8727801E+00 ( 23.750eV) 0.8282027E+00 ( 22.537eV) 0.8015463E+00 ( 21.811eV) 0.4406630E+00 ( 11.991eV) 0.3028906E+00 ( 8.242eV) 0.2704634E+00 ( 7.360eV) -0.2042341E+00 ( -5.558eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 253 == == Optimizing Brillouin Zone Point: 254 == == Optimizing Brillouin Zone Point: 255 == == Optimizing Brillouin Zone Point: 256 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.753683E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.193989E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.212841E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.197400E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 253 pathlength= 68.387215 k =< 0.909 0.000 0.182> . =< 1.396 0.000 -0.197> orbital energies: 0.3827787E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547586E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169643E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203480E+01 ( 59.960eV) 0.2159120E+01 ( 58.753eV) 0.2132969E+01 ( 58.041eV) 0.2092237E+01 ( 56.933eV) 0.1980446E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166474E+00 ( 22.222eV) 0.8134157E+00 ( 22.134eV) 0.7672166E+00 ( 20.877eV) 0.4631445E+00 ( 12.603eV) 0.3903617E+00 ( 10.622eV) 0.3089106E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 254 pathlength= 69.923722 k =< 0.000 0.091 0.182> . =< -0.070 0.121 0.247> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531114E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354847E+01 ( 91.291eV) 0.3334559E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247581E+01 ( 61.160eV) 0.2186439E+01 ( 59.496eV) 0.2185457E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275744E+01 ( 34.715eV) 0.1269364E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8058811E+00 ( 21.929eV) 0.8050352E+00 ( 21.906eV) 0.7165332E+00 ( 19.498eV) 0.4610143E+00 ( 12.545eV) 0.4298662E+00 ( 11.697eV) 0.3806771E+00 ( 10.359eV) -0.2631970E+00 ( -7.162eV) Brillouin zone point: 255 pathlength= 70.071801 k =< 0.091 0.091 0.182> . =< 0.070 0.121 0.197> orbital energies: 0.3765537E+01 ( 102.466eV) 0.3596842E+01 ( 97.876eV) 0.3596675E+01 ( 97.871eV) 0.3505503E+01 ( 95.390eV) 0.3409475E+01 ( 92.777eV) 0.3399072E+01 ( 92.494eV) 0.3396568E+01 ( 92.426eV) 0.3152288E+01 ( 85.779eV) 0.3130995E+01 ( 85.199eV) 0.3072266E+01 ( 83.601eV) 0.2854753E+01 ( 77.682eV) 0.2818809E+01 ( 76.704eV) 0.2263692E+01 ( 61.599eV) 0.2226082E+01 ( 60.575eV) 0.2200081E+01 ( 59.868eV) 0.1966335E+01 ( 53.507eV) 0.1803819E+01 ( 49.085eV) 0.1611182E+01 ( 43.843eV) 0.1587207E+01 ( 43.190eV) 0.1386341E+01 ( 37.725eV) 0.1321686E+01 ( 35.965eV) 0.1258579E+01 ( 34.248eV) 0.1023016E+01 ( 27.838eV) 0.7814793E+00 ( 21.265eV) 0.7687300E+00 ( 20.918eV) 0.7342943E+00 ( 19.981eV) 0.4873879E+00 ( 13.263eV) 0.4273454E+00 ( 11.629eV) 0.4080518E+00 ( 11.104eV) -0.2717315E+00 ( -7.394eV) Brillouin zone point: 256 pathlength= 70.219881 k =< 0.182 0.091 0.182> . =< 0.209 0.121 0.148> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548348E+01 ( 96.556eV) 0.3531117E+01 ( 96.087eV) 0.3410189E+01 ( 92.797eV) 0.3354864E+01 ( 91.291eV) 0.3334548E+01 ( 90.738eV) 0.3242607E+01 ( 88.237eV) 0.3140531E+01 ( 85.459eV) 0.2987707E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773146E+01 ( 75.462eV) 0.2247587E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185442E+01 ( 59.469eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275746E+01 ( 34.715eV) 0.1269360E+01 ( 34.541eV) 0.1013236E+01 ( 27.572eV) 0.8058990E+00 ( 21.930eV) 0.8050168E+00 ( 21.906eV) 0.7165346E+00 ( 19.498eV) 0.4610163E+00 ( 12.545eV) 0.4298725E+00 ( 11.698eV) 0.3806695E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 257 == == Optimizing Brillouin Zone Point: 258 == == Optimizing Brillouin Zone Point: 259 == == Optimizing Brillouin Zone Point: 260 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.193672E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.103920E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.106918E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106023E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 257 pathlength= 70.367960 k =< 0.273 0.091 0.182> . =< 0.349 0.121 0.099> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684624E+01 ( 100.265eV) 0.3471824E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268962E+01 ( 88.954eV) 0.3183366E+01 ( 86.624eV) 0.3182856E+01 ( 86.611eV) 0.2959544E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924796E+01 ( 52.377eV) 0.1664897E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430184E+00 ( 22.940eV) 0.7280597E+00 ( 19.812eV) 0.4433005E+00 ( 12.063eV) 0.3630818E+00 ( 9.880eV) 0.3372591E+00 ( 9.177eV) -0.2377447E+00 ( -6.469eV) Brillouin zone point: 258 pathlength= 70.516039 k =< 0.364 0.091 0.182> . =< 0.489 0.121 0.049> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088347E+01 ( 84.039eV) 0.2980024E+01 ( 81.091eV) 0.2965916E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859076E+00 ( 26.828eV) 0.9004619E+00 ( 24.503eV) 0.8574540E+00 ( 23.333eV) 0.7649954E+00 ( 20.817eV) 0.4145595E+00 ( 11.281eV) 0.3311237E+00 ( 9.010eV) 0.2412083E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) Brillouin zone point: 259 pathlength= 70.664118 k =< 0.455 0.091 0.182> . =< 0.628 0.121 0.000> orbital energies: 0.3589473E+01 ( 97.675eV) 0.3562202E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162953E+01 ( 86.069eV) 0.3043172E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911532E+01 ( 79.227eV) 0.2771710E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249437E+00 ( 25.169eV) 0.8532641E+00 ( 23.219eV) 0.7952148E+00 ( 21.639eV) 0.3834295E+00 ( 10.434eV) 0.3191772E+00 ( 8.685eV) 0.1368763E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) Brillouin zone point: 260 pathlength= 70.812197 k =< 0.545 0.091 0.182> . =< 0.768 0.121 -0.049> orbital energies: 0.3599385E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870529E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491645E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344026E+00 ( 25.427eV) 0.8462989E+00 ( 23.029eV) 0.8075142E+00 ( 21.974eV) 0.3620757E+00 ( 9.853eV) 0.3172380E+00 ( 8.633eV) 0.4676113E-01 ( 1.272eV) -0.7431470E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 261 == == Optimizing Brillouin Zone Point: 262 == == Optimizing Brillouin Zone Point: 263 == == Optimizing Brillouin Zone Point: 264 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.899215E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.909199E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.763133E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.829688E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 261 pathlength= 70.960276 k =< 0.636 0.091 0.182> . =< 0.907 0.121 -0.099> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084743E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547347E+01 ( 69.317eV) 0.2491641E+01 ( 67.802eV) 0.2337966E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959544E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467210E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344025E+00 ( 25.427eV) 0.8462996E+00 ( 23.029eV) 0.8075128E+00 ( 21.974eV) 0.3620732E+00 ( 9.853eV) 0.3172405E+00 ( 8.633eV) 0.4676079E-01 ( 1.272eV) -0.7431444E-01 ( -2.022eV) Brillouin zone point: 262 pathlength= 71.108356 k =< 0.727 0.091 0.182> . =< 1.047 0.121 -0.148> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562205E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604615E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068578E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249436E+00 ( 25.169eV) 0.8532656E+00 ( 23.219eV) 0.7952113E+00 ( 21.639eV) 0.3834245E+00 ( 10.434eV) 0.3191820E+00 ( 8.685eV) 0.1368758E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 263 pathlength= 71.256435 k =< 0.818 0.091 0.182> . =< 1.187 0.121 -0.197> orbital energies: 0.3691598E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088351E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617165E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275289E+01 ( 34.703eV) 0.9859084E+00 ( 26.828eV) 0.9004622E+00 ( 24.503eV) 0.8574550E+00 ( 23.333eV) 0.7649914E+00 ( 20.817eV) 0.4145535E+00 ( 11.281eV) 0.3311291E+00 ( 9.011eV) 0.2412082E+00 ( 6.564eV) -0.1958920E+00 ( -5.331eV) Brillouin zone point: 264 pathlength= 71.404514 k =< 0.909 0.091 0.182> . =< 1.326 0.121 -0.247> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684627E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183320E+01 ( 86.623eV) 0.3182909E+01 ( 86.612eV) 0.2959547E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664873E+01 ( 45.304eV) 0.1663712E+01 ( 45.272eV) 0.1433505E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915433E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430188E+00 ( 22.940eV) 0.7280567E+00 ( 19.812eV) 0.4432935E+00 ( 12.063eV) 0.3630832E+00 ( 9.880eV) 0.3372637E+00 ( 9.177eV) -0.2377444E+00 ( -6.469eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 265 == == Optimizing Brillouin Zone Point: 266 == == Optimizing Brillouin Zone Point: 267 == == Optimizing Brillouin Zone Point: 268 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.198310E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.194145E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.200950E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.185570E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 265 pathlength= 72.941021 k =< 0.000 0.182 0.182> . =< -0.140 0.242 0.197> orbital energies: 0.3868884E+01 ( 105.279eV) 0.3726032E+01 ( 101.391eV) 0.3726031E+01 ( 101.391eV) 0.3420215E+01 ( 93.070eV) 0.3337948E+01 ( 90.831eV) 0.3335172E+01 ( 90.755eV) 0.3282056E+01 ( 89.310eV) 0.3282043E+01 ( 89.310eV) 0.3076829E+01 ( 83.725eV) 0.2924947E+01 ( 79.592eV) 0.2924944E+01 ( 79.592eV) 0.2662019E+01 ( 72.438eV) 0.2234222E+01 ( 60.797eV) 0.2174694E+01 ( 59.177eV) 0.2142414E+01 ( 58.299eV) 0.2142404E+01 ( 58.298eV) 0.1754971E+01 ( 47.756eV) 0.1638214E+01 ( 44.578eV) 0.1638212E+01 ( 44.578eV) 0.1553530E+01 ( 42.274eV) 0.1292913E+01 ( 35.182eV) 0.1242923E+01 ( 33.822eV) 0.9692350E+00 ( 26.374eV) 0.8571736E+00 ( 23.325eV) 0.8571652E+00 ( 23.325eV) 0.6847096E+00 ( 18.632eV) 0.4072696E+00 ( 11.082eV) 0.3947883E+00 ( 10.743eV) 0.3947790E+00 ( 10.743eV) -0.2490071E+00 ( -6.776eV) Brillouin zone point: 266 pathlength= 73.089100 k =< 0.091 0.182 0.182> . =< 0.000 0.242 0.148> orbital energies: 0.3829018E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548349E+01 ( 96.556eV) 0.3531117E+01 ( 96.087eV) 0.3410190E+01 ( 92.797eV) 0.3354864E+01 ( 91.291eV) 0.3334547E+01 ( 90.738eV) 0.3242606E+01 ( 88.237eV) 0.3140531E+01 ( 85.459eV) 0.2987706E+01 ( 81.300eV) 0.2849343E+01 ( 77.535eV) 0.2773146E+01 ( 75.462eV) 0.2247587E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185442E+01 ( 59.469eV) 0.2045868E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694051E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275746E+01 ( 34.715eV) 0.1269360E+01 ( 34.541eV) 0.1013236E+01 ( 27.572eV) 0.8058990E+00 ( 21.930eV) 0.8050169E+00 ( 21.906eV) 0.7165345E+00 ( 19.498eV) 0.4610166E+00 ( 12.545eV) 0.4298724E+00 ( 11.698eV) 0.3806694E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) Brillouin zone point: 267 pathlength= 73.237180 k =< 0.182 0.182 0.182> . =< 0.140 0.242 0.099> orbital energies: 0.3798933E+01 ( 103.375eV) 0.3798933E+01 ( 103.375eV) 0.3590046E+01 ( 97.691eV) 0.3420944E+01 ( 93.089eV) 0.3420944E+01 ( 93.089eV) 0.3324728E+01 ( 90.471eV) 0.3318774E+01 ( 90.309eV) 0.3204458E+01 ( 87.198eV) 0.3131569E+01 ( 85.215eV) 0.3131568E+01 ( 85.215eV) 0.2789334E+01 ( 75.902eV) 0.2789333E+01 ( 75.902eV) 0.2203045E+01 ( 59.948eV) 0.2203045E+01 ( 59.948eV) 0.2182730E+01 ( 59.396eV) 0.2016727E+01 ( 54.878eV) 0.1821395E+01 ( 49.563eV) 0.1821395E+01 ( 49.563eV) 0.1464420E+01 ( 39.849eV) 0.1349672E+01 ( 36.727eV) 0.1349672E+01 ( 36.727eV) 0.1266074E+01 ( 34.452eV) 0.1036003E+01 ( 28.191eV) 0.7877899E+00 ( 21.437eV) 0.7679571E+00 ( 20.897eV) 0.7679559E+00 ( 20.897eV) 0.4586751E+00 ( 12.481eV) 0.4586749E+00 ( 12.481eV) 0.3446508E+00 ( 9.379eV) -0.2603729E+00 ( -7.085eV) Brillouin zone point: 268 pathlength= 73.385259 k =< 0.273 0.182 0.182> . =< 0.279 0.242 0.049> orbital energies: 0.3827791E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547578E+01 ( 96.535eV) 0.3352251E+01 ( 91.220eV) 0.3313715E+01 ( 90.171eV) 0.3299091E+01 ( 89.774eV) 0.3169633E+01 ( 86.251eV) 0.3143040E+01 ( 85.527eV) 0.3063045E+01 ( 83.350eV) 0.2738916E+01 ( 74.530eV) 0.2718678E+01 ( 73.980eV) 0.2203492E+01 ( 59.961eV) 0.2159116E+01 ( 58.753eV) 0.2132969E+01 ( 58.042eV) 0.2092237E+01 ( 56.933eV) 0.1980453E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370794E+01 ( 37.301eV) 0.1282135E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030755E+01 ( 28.048eV) 0.8166428E+00 ( 22.222eV) 0.8134179E+00 ( 22.134eV) 0.7672231E+00 ( 20.877eV) 0.4631516E+00 ( 12.603eV) 0.3903632E+00 ( 10.622eV) 0.3089047E+00 ( 8.406eV) -0.2405894E+00 ( -6.547eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 269 == == Optimizing Brillouin Zone Point: 270 == == Optimizing Brillouin Zone Point: 271 == == Optimizing Brillouin Zone Point: 272 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.133178E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.971815E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.114621E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.955451E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 11.4441410910159 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 269 pathlength= 73.533338 k =< 0.364 0.182 0.182> . =< 0.419 0.242 0.000> orbital energies: 0.3795583E+01 ( 103.284eV) 0.3665485E+01 ( 99.744eV) 0.3467435E+01 ( 94.354eV) 0.3461108E+01 ( 94.182eV) 0.3387154E+01 ( 92.170eV) 0.3253937E+01 ( 88.545eV) 0.3178227E+01 ( 86.485eV) 0.3106896E+01 ( 84.544eV) 0.3025138E+01 ( 82.319eV) 0.3024530E+01 ( 82.302eV) 0.2649091E+01 ( 72.086eV) 0.2642459E+01 ( 71.906eV) 0.2302255E+01 ( 62.648eV) 0.2175285E+01 ( 59.193eV) 0.2163219E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004977E+01 ( 54.559eV) 0.1724841E+01 ( 46.936eV) 0.1717699E+01 ( 46.741eV) 0.1388411E+01 ( 37.781eV) 0.1293626E+01 ( 35.202eV) 0.1251306E+01 ( 34.050eV) 0.1018359E+01 ( 27.711eV) 0.8727784E+00 ( 23.750eV) 0.8282019E+00 ( 22.537eV) 0.8015531E+00 ( 21.812eV) 0.4406698E+00 ( 11.991eV) 0.3028893E+00 ( 8.242eV) 0.2704605E+00 ( 7.360eV) -0.2042344E+00 ( -5.558eV) Brillouin zone point: 270 pathlength= 73.681417 k =< 0.455 0.182 0.182> . =< 0.558 0.242 -0.049> orbital energies: 0.3627121E+01 ( 98.700eV) 0.3579732E+01 ( 97.410eV) 0.3563073E+01 ( 96.957eV) 0.3362034E+01 ( 91.486eV) 0.3234148E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041111E+01 ( 82.754eV) 0.3009188E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831853E+01 ( 77.059eV) 0.2615855E+01 ( 71.182eV) 0.2580280E+01 ( 70.214eV) 0.2492521E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122683E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988681E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672869E+01 ( 45.521eV) 0.1420562E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270486E+01 ( 34.572eV) 0.1034274E+01 ( 28.144eV) 0.9192368E+00 ( 25.014eV) 0.8457448E+00 ( 23.014eV) 0.8157461E+00 ( 22.198eV) 0.4071978E+00 ( 11.081eV) 0.2781292E+00 ( 7.568eV) 0.1767208E+00 ( 4.809eV) -0.1523614E+00 ( -4.146eV) Brillouin zone point: 271 pathlength= 73.829496 k =< 0.545 0.182 0.182> . =< 0.698 0.242 -0.099> orbital energies: 0.3512993E+01 ( 95.594eV) 0.3501140E+01 ( 95.272eV) 0.3491821E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065541E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776218E+01 ( 75.545eV) 0.2752218E+01 ( 74.892eV) 0.2613016E+01 ( 71.104eV) 0.2609571E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270662E+01 ( 61.788eV) 0.2064983E+01 ( 56.192eV) 0.1971564E+01 ( 53.649eV) 0.1934398E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433200E+01 ( 39.000eV) 0.1349868E+01 ( 36.732eV) 0.1226035E+01 ( 33.362eV) 0.1075502E+01 ( 29.266eV) 0.9371507E+00 ( 25.501eV) 0.8816823E+00 ( 23.992eV) 0.7926091E+00 ( 21.568eV) 0.3761661E+00 ( 10.236eV) 0.2787495E+00 ( 7.585eV) 0.8034591E-01 ( 2.186eV) -0.8864209E-01 ( -2.412eV) Brillouin zone point: 272 pathlength= 73.977575 k =< 0.636 0.182 0.182> . =< 0.838 0.242 -0.148> orbital energies: 0.3498625E+01 ( 95.203eV) 0.3477581E+01 ( 94.631eV) 0.3432999E+01 ( 93.417eV) 0.3180030E+01 ( 86.534eV) 0.3124415E+01 ( 85.020eV) 0.3110199E+01 ( 84.633eV) 0.3038680E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837324E+01 ( 77.208eV) 0.2734081E+01 ( 74.399eV) 0.2610928E+01 ( 71.048eV) 0.2561140E+01 ( 69.693eV) 0.2549932E+01 ( 69.388eV) 0.2415388E+01 ( 65.727eV) 0.2400876E+01 ( 65.332eV) 0.2139378E+01 ( 58.216eV) 0.1991590E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575426E+01 ( 42.870eV) 0.1456062E+01 ( 39.622eV) 0.1416288E+01 ( 38.539eV) 0.1231786E+01 ( 33.519eV) 0.1056504E+01 ( 28.749eV) 0.9415055E+00 ( 25.620eV) 0.9075086E+00 ( 24.695eV) 0.7714998E+00 ( 20.994eV) 0.3541675E+00 ( 9.637eV) 0.2936358E+00 ( 7.990eV) 0.3498736E-01 ( 0.952eV) -0.5226594E-01 ( -1.422eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 273 == == Optimizing Brillouin Zone Point: 274 == == Optimizing Brillouin Zone Point: 275 == == Optimizing Brillouin Zone Point: 276 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.783533E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.904777E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.793153E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.201714E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 273 pathlength= 74.125655 k =< 0.727 0.182 0.182> . =< 0.977 0.242 -0.197> orbital energies: 0.3536017E+01 ( 96.221eV) 0.3494574E+01 ( 95.093eV) 0.3421229E+01 ( 93.097eV) 0.3380627E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015986E+01 ( 82.070eV) 0.2961044E+01 ( 80.575eV) 0.2847518E+01 ( 77.486eV) 0.2759184E+01 ( 75.082eV) 0.2677932E+01 ( 72.871eV) 0.2552105E+01 ( 69.447eV) 0.2541014E+01 ( 69.145eV) 0.2357090E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092797E+01 ( 56.948eV) 0.2076915E+01 ( 56.516eV) 0.1816574E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535368E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279856E+01 ( 34.827eV) 0.9849798E+00 ( 26.803eV) 0.9388762E+00 ( 25.548eV) 0.9241898E+00 ( 25.149eV) 0.7543806E+00 ( 20.528eV) 0.3444792E+00 ( 9.374eV) 0.3203689E+00 ( 8.718eV) 0.1088667E+00 ( 2.962eV) -0.1102268E+00 ( -2.999eV) Brillouin zone point: 274 pathlength= 74.273734 k =< 0.818 0.182 0.182> . =< 1.117 0.242 -0.247> orbital energies: 0.3667145E+01 ( 99.789eV) 0.3561064E+01 ( 96.902eV) 0.3511336E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360192E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031567E+01 ( 82.494eV) 0.2976725E+01 ( 81.001eV) 0.2851476E+01 ( 77.593eV) 0.2725872E+01 ( 74.175eV) 0.2533133E+01 ( 68.931eV) 0.2511032E+01 ( 68.329eV) 0.2161129E+01 ( 58.808eV) 0.2131363E+01 ( 57.998eV) 0.2030808E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906977E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535409E+01 ( 41.781eV) 0.1320867E+01 ( 35.943eV) 0.1300624E+01 ( 35.392eV) 0.9338299E+00 ( 25.411eV) 0.9273474E+00 ( 25.235eV) 0.9255249E+00 ( 25.185eV) 0.7310770E+00 ( 19.894eV) 0.3547598E+00 ( 9.654eV) 0.3484139E+00 ( 9.481eV) 0.2083255E+00 ( 5.669eV) -0.1710579E+00 ( -4.655eV) Brillouin zone point: 275 pathlength= 74.421813 k =< 0.909 0.182 0.182> . =< 1.256 0.242 -0.296> orbital energies: 0.3814495E+01 ( 103.799eV) 0.3688535E+01 ( 100.371eV) 0.3649656E+01 ( 99.313eV) 0.3435395E+01 ( 93.483eV) 0.3308808E+01 ( 90.038eV) 0.3271881E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145602E+01 ( 85.597eV) 0.3083105E+01 ( 83.896eV) 0.2940261E+01 ( 80.009eV) 0.2828744E+01 ( 76.975eV) 0.2563074E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2209994E+01 ( 60.137eV) 0.2077553E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534868E+01 ( 41.766eV) 0.1317074E+01 ( 35.840eV) 0.1258298E+01 ( 34.240eV) 0.9327558E+00 ( 25.382eV) 0.9026323E+00 ( 24.562eV) 0.9015689E+00 ( 24.533eV) 0.6974298E+00 ( 18.978eV) 0.3878441E+00 ( 10.554eV) 0.3658253E+00 ( 9.955eV) 0.3103667E+00 ( 8.446eV) -0.2180531E+00 ( -5.934eV) Brillouin zone point: 276 pathlength= 75.958320 k =< 0.000 0.273 0.182> . =< -0.209 0.363 0.148> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145611E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077556E+01 ( 56.534eV) 0.2046667E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625129E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327552E+00 ( 25.382eV) 0.9026186E+00 ( 24.562eV) 0.9015832E+00 ( 24.534eV) 0.6974315E+00 ( 18.978eV) 0.3878501E+00 ( 10.554eV) 0.3658195E+00 ( 9.955eV) 0.3103667E+00 ( 8.446eV) -0.2180532E+00 ( -5.934eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 277 == == Optimizing Brillouin Zone Point: 278 == == Optimizing Brillouin Zone Point: 279 == == Optimizing Brillouin Zone Point: 280 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.191162E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.202120E-03 ( 0.299998E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.179319E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.104878E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 277 pathlength= 76.106399 k =< 0.091 0.273 0.182> . =< -0.070 0.363 0.099> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711248E+01 ( 100.989eV) 0.3684624E+01 ( 100.265eV) 0.3471823E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268963E+01 ( 88.954eV) 0.3183362E+01 ( 86.624eV) 0.3182860E+01 ( 86.611eV) 0.2959544E+01 ( 80.534eV) 0.2781196E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087014E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664880E+01 ( 45.304eV) 0.1663704E+01 ( 45.272eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915406E+00 ( 26.981eV) 0.8554624E+00 ( 23.278eV) 0.8430187E+00 ( 22.940eV) 0.7280597E+00 ( 19.812eV) 0.4433009E+00 ( 12.063eV) 0.3630820E+00 ( 9.880eV) 0.3372589E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 278 pathlength= 76.254478 k =< 0.182 0.273 0.182> . =< 0.070 0.363 0.049> orbital energies: 0.3827786E+01 ( 104.160eV) 0.3621780E+01 ( 98.554eV) 0.3564204E+01 ( 96.988eV) 0.3547593E+01 ( 96.536eV) 0.3352253E+01 ( 91.220eV) 0.3313714E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169634E+01 ( 86.251eV) 0.3143040E+01 ( 85.527eV) 0.3063045E+01 ( 83.350eV) 0.2738918E+01 ( 74.530eV) 0.2718678E+01 ( 73.980eV) 0.2203492E+01 ( 59.961eV) 0.2159118E+01 ( 58.753eV) 0.2132968E+01 ( 58.041eV) 0.2092235E+01 ( 56.933eV) 0.1980448E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370793E+01 ( 37.301eV) 0.1282135E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030755E+01 ( 28.048eV) 0.8166428E+00 ( 22.222eV) 0.8134179E+00 ( 22.134eV) 0.7672230E+00 ( 20.877eV) 0.4631518E+00 ( 12.603eV) 0.3903631E+00 ( 10.622eV) 0.3089046E+00 ( 8.406eV) -0.2405894E+00 ( -6.547eV) Brillouin zone point: 279 pathlength= 76.402558 k =< 0.273 0.273 0.182> . =< 0.209 0.363 0.000> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445194E+01 ( 93.749eV) 0.3390139E+01 ( 92.251eV) 0.3325166E+01 ( 90.483eV) 0.3260478E+01 ( 88.723eV) 0.3176891E+01 ( 86.448eV) 0.3080882E+01 ( 83.836eV) 0.3022064E+01 ( 82.235eV) 0.2734770E+01 ( 74.417eV) 0.2689227E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177266E+01 ( 59.247eV) 0.2118139E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974233E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504995E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290528E+01 ( 35.117eV) 0.1276506E+01 ( 34.736eV) 0.1017555E+01 ( 27.689eV) 0.8407360E+00 ( 22.878eV) 0.8404519E+00 ( 22.870eV) 0.7520010E+00 ( 20.463eV) 0.4328009E+00 ( 11.777eV) 0.4021539E+00 ( 10.943eV) 0.2712380E+00 ( 7.381eV) -0.2265354E+00 ( -6.164eV) Brillouin zone point: 280 pathlength= 76.550637 k =< 0.364 0.273 0.182> . =< 0.349 0.363 -0.049> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522545E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358834E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965910E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617167E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434356E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859040E+00 ( 26.828eV) 0.9004639E+00 ( 24.503eV) 0.8574549E+00 ( 23.333eV) 0.7649963E+00 ( 20.817eV) 0.4145594E+00 ( 11.281eV) 0.3311303E+00 ( 9.011eV) 0.2412032E+00 ( 6.564eV) -0.1958925E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 281 == == Optimizing Brillouin Zone Point: 282 == == Optimizing Brillouin Zone Point: 283 == == Optimizing Brillouin Zone Point: 284 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.114388E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.123089E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.124079E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.103067E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 281 pathlength= 76.698716 k =< 0.455 0.273 0.182> . =< 0.489 0.363 -0.099> orbital energies: 0.3642363E+01 ( 99.115eV) 0.3585215E+01 ( 97.559eV) 0.3477384E+01 ( 94.625eV) 0.3462420E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939440E+01 ( 79.987eV) 0.2805929E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773014E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447386E+00 ( 22.987eV) 0.8129500E+00 ( 22.122eV) 0.3835616E+00 ( 10.437eV) 0.2479698E+00 ( 6.748eV) 0.2099873E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) Brillouin zone point: 282 pathlength= 76.846795 k =< 0.545 0.273 0.182> . =< 0.628 0.363 -0.148> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998195E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337725E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922743E+00 ( 27.001eV) 0.8635472E+00 ( 23.499eV) 0.8170773E+00 ( 22.234eV) 0.3490162E+00 ( 9.497eV) 0.2317129E+00 ( 6.305eV) 0.1265179E+00 ( 3.443eV) -0.8968518E-01 ( -2.440eV) Brillouin zone point: 283 pathlength= 76.994874 k =< 0.636 0.273 0.182> . =< 0.768 0.363 -0.197> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056482E+01 ( 55.960eV) 0.1945939E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476278E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008726E+01 ( 27.449eV) 0.8936561E+00 ( 24.318eV) 0.7933561E+00 ( 21.588eV) 0.3232430E+00 ( 8.796eV) 0.2409946E+00 ( 6.558eV) 0.5429549E-01 ( 1.477eV) -0.3281709E-01 ( -0.893eV) Brillouin zone point: 284 pathlength= 77.142953 k =< 0.727 0.273 0.182> . =< 0.907 0.363 -0.247> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505971E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066421E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824974E+01 ( 76.872eV) 0.2684636E+01 ( 73.053eV) 0.2647655E+01 ( 72.047eV) 0.2490606E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114717E+01 ( 57.545eV) 0.2050699E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525853E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708477E+00 ( 26.418eV) 0.9080326E+00 ( 24.709eV) 0.7751672E+00 ( 21.094eV) 0.3154701E+00 ( 8.584eV) 0.2588732E+00 ( 7.044eV) 0.9538019E-01 ( 2.595eV) -0.6747120E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 285 == == Optimizing Brillouin Zone Point: 286 == == Optimizing Brillouin Zone Point: 287 == == Optimizing Brillouin Zone Point: 288 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.722786E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.710683E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.187974E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.166603E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 285 pathlength= 77.291033 k =< 0.818 0.273 0.182> . =< 1.047 0.363 -0.296> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533146E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595664E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700314E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330817E+01 ( 36.214eV) 0.1301338E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357449E+00 ( 25.463eV) 0.8928307E+00 ( 24.295eV) 0.7510046E+00 ( 20.436eV) 0.3331612E+00 ( 9.066eV) 0.2762763E+00 ( 7.518eV) 0.1847575E+00 ( 5.028eV) -0.1304447E+00 ( -3.550eV) Brillouin zone point: 286 pathlength= 77.439112 k =< 0.909 0.273 0.182> . =< 1.187 0.363 -0.346> orbital energies: 0.3861565E+01 ( 105.079eV) 0.3551015E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485408E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091394E+01 ( 84.122eV) 0.2998013E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482546E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763780E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534873E+01 ( 41.766eV) 0.1330676E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626720E+00 ( 26.196eV) 0.9275269E+00 ( 25.239eV) 0.8926732E+00 ( 24.291eV) 0.7125631E+00 ( 19.390eV) 0.3635904E+00 ( 9.894eV) 0.3051933E+00 ( 8.305eV) 0.2684769E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) Brillouin zone point: 287 pathlength= 78.975619 k =< 0.000 0.364 0.182> . =< -0.279 0.484 0.099> orbital energies: 0.3667141E+01 ( 99.789eV) 0.3561073E+01 ( 96.902eV) 0.3511334E+01 ( 95.549eV) 0.3508038E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187406E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031577E+01 ( 82.494eV) 0.2976720E+01 ( 81.001eV) 0.2851479E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161141E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906973E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320866E+01 ( 35.943eV) 0.1300621E+01 ( 35.392eV) 0.9338312E+00 ( 25.411eV) 0.9273553E+00 ( 25.235eV) 0.9255167E+00 ( 25.185eV) 0.7310797E+00 ( 19.894eV) 0.3547646E+00 ( 9.654eV) 0.3484081E+00 ( 9.481eV) 0.2083257E+00 ( 5.669eV) -0.1710583E+00 ( -4.655eV) Brillouin zone point: 288 pathlength= 79.123698 k =< 0.091 0.364 0.182> . =< -0.140 0.484 0.049> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154326E+01 ( 85.834eV) 0.3088347E+01 ( 84.039eV) 0.2980024E+01 ( 81.091eV) 0.2965915E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275286E+01 ( 34.703eV) 0.9859076E+00 ( 26.828eV) 0.9004619E+00 ( 24.503eV) 0.8574542E+00 ( 23.333eV) 0.7649955E+00 ( 20.817eV) 0.4145597E+00 ( 11.281eV) 0.3311237E+00 ( 9.010eV) 0.2412081E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 289 == == Optimizing Brillouin Zone Point: 290 == == Optimizing Brillouin Zone Point: 291 == == Optimizing Brillouin Zone Point: 292 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.200415E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.182082E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.112512E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.114129E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 289 pathlength= 79.271777 k =< 0.182 0.364 0.182> . =< 0.000 0.484 0.000> orbital energies: 0.3795583E+01 ( 103.284eV) 0.3665485E+01 ( 99.744eV) 0.3467435E+01 ( 94.354eV) 0.3461108E+01 ( 94.182eV) 0.3387153E+01 ( 92.170eV) 0.3253937E+01 ( 88.545eV) 0.3178227E+01 ( 86.485eV) 0.3106896E+01 ( 84.544eV) 0.3025081E+01 ( 82.317eV) 0.3024587E+01 ( 82.304eV) 0.2649100E+01 ( 72.086eV) 0.2642450E+01 ( 71.905eV) 0.2302255E+01 ( 62.648eV) 0.2175283E+01 ( 59.193eV) 0.2163220E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004977E+01 ( 54.559eV) 0.1724828E+01 ( 46.935eV) 0.1717712E+01 ( 46.742eV) 0.1388410E+01 ( 37.781eV) 0.1293625E+01 ( 35.202eV) 0.1251306E+01 ( 34.050eV) 0.1018359E+01 ( 27.711eV) 0.8727784E+00 ( 23.750eV) 0.8282026E+00 ( 22.537eV) 0.8015532E+00 ( 21.812eV) 0.4406702E+00 ( 11.991eV) 0.3028895E+00 ( 8.242eV) 0.2704602E+00 ( 7.360eV) -0.2042343E+00 ( -5.558eV) Brillouin zone point: 290 pathlength= 79.419856 k =< 0.273 0.364 0.182> . =< 0.140 0.484 -0.049> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522545E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358834E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980025E+01 ( 81.091eV) 0.2965909E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617167E+01 ( 71.217eV) 0.2379696E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120029E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845007E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434356E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859041E+00 ( 26.828eV) 0.9004638E+00 ( 24.503eV) 0.8574552E+00 ( 23.333eV) 0.7649962E+00 ( 20.817eV) 0.4145596E+00 ( 11.281eV) 0.3311302E+00 ( 9.011eV) 0.2412032E+00 ( 6.564eV) -0.1958925E+00 ( -5.331eV) Brillouin zone point: 291 pathlength= 79.567936 k =< 0.364 0.364 0.182> . =< 0.279 0.484 -0.099> orbital energies: 0.3667145E+01 ( 99.789eV) 0.3561066E+01 ( 96.902eV) 0.3511338E+01 ( 95.549eV) 0.3508039E+01 ( 95.459eV) 0.3360191E+01 ( 91.436eV) 0.3187401E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031578E+01 ( 82.494eV) 0.2976724E+01 ( 81.001eV) 0.2851476E+01 ( 77.593eV) 0.2725869E+01 ( 74.175eV) 0.2533135E+01 ( 68.931eV) 0.2511030E+01 ( 68.329eV) 0.2161142E+01 ( 58.808eV) 0.2131363E+01 ( 57.998eV) 0.2030810E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906976E+01 ( 51.892eV) 0.1592623E+01 ( 43.338eV) 0.1535409E+01 ( 41.781eV) 0.1320863E+01 ( 35.943eV) 0.1300613E+01 ( 35.392eV) 0.9338271E+00 ( 25.411eV) 0.9273509E+00 ( 25.235eV) 0.9255246E+00 ( 25.185eV) 0.7310813E+00 ( 19.894eV) 0.3547661E+00 ( 9.654eV) 0.3484136E+00 ( 9.481eV) 0.2083211E+00 ( 5.669eV) -0.1710585E+00 ( -4.655eV) Brillouin zone point: 292 pathlength= 79.716015 k =< 0.455 0.364 0.182> . =< 0.419 0.484 -0.148> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481224E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055325E+01 ( 55.929eV) 0.1964792E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357462E+00 ( 25.463eV) 0.8928289E+00 ( 24.295eV) 0.7510086E+00 ( 20.436eV) 0.3331643E+00 ( 9.066eV) 0.2762788E+00 ( 7.518eV) 0.1847534E+00 ( 5.027eV) -0.1304451E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 293 == == Optimizing Brillouin Zone Point: 294 == == Optimizing Brillouin Zone Point: 295 == == Optimizing Brillouin Zone Point: 296 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.107671E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.121456E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.934991E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.796111E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 293 pathlength= 79.864094 k =< 0.545 0.364 0.182> . =< 0.558 0.484 -0.197> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443523E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344932E+01 ( 36.598eV) 0.1252881E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398013E+00 ( 25.573eV) 0.8715471E+00 ( 23.716eV) 0.8119981E+00 ( 22.096eV) 0.2959309E+00 ( 8.053eV) 0.2107901E+00 ( 5.736eV) 0.1568686E+00 ( 4.269eV) -0.7583438E-01 ( -2.064eV) Brillouin zone point: 294 pathlength= 80.012173 k =< 0.636 0.364 0.182> . =< 0.698 0.484 -0.247> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521491E+01 ( 68.614eV) 0.2459394E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752344E+00 ( 26.538eV) 0.8851537E+00 ( 24.086eV) 0.8412943E+00 ( 22.893eV) 0.2675885E+00 ( 7.282eV) 0.1958999E+00 ( 5.331eV) 0.9417953E-01 ( 2.563eV) -0.1472805E-01 ( -0.401eV) Brillouin zone point: 295 pathlength= 80.160252 k =< 0.727 0.364 0.182> . =< 0.838 0.484 -0.296> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391469E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992298E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521490E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367857E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752316E+00 ( 26.538eV) 0.8851516E+00 ( 24.086eV) 0.8412941E+00 ( 22.893eV) 0.2675867E+00 ( 7.281eV) 0.1959013E+00 ( 5.331eV) 0.9417928E-01 ( 2.563eV) -0.1472796E-01 ( -0.401eV) Brillouin zone point: 296 pathlength= 80.308331 k =< 0.818 0.364 0.182> . =< 0.977 0.484 -0.346> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011254E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917720E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446799E+01 ( 66.581eV) 0.2443522E+01 ( 66.492eV) 0.2212078E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033668E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397996E+00 ( 25.573eV) 0.8715485E+00 ( 23.716eV) 0.8119944E+00 ( 22.096eV) 0.2959266E+00 ( 8.053eV) 0.2107911E+00 ( 5.736eV) 0.1568704E+00 ( 4.269eV) -0.7583394E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 297 == == Optimizing Brillouin Zone Point: 298 == == Optimizing Brillouin Zone Point: 299 == == Optimizing Brillouin Zone Point: 300 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.698786E-04 ( 0.299999E+02) - error(after)= 0.319744E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.186261E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.156905E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.170863E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 297 pathlength= 80.456411 k =< 0.909 0.364 0.182> . =< 1.117 0.484 -0.395> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907473E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463495E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330819E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357449E+00 ( 25.463eV) 0.8928309E+00 ( 24.295eV) 0.7510054E+00 ( 20.436eV) 0.3331584E+00 ( 9.066eV) 0.2762783E+00 ( 7.518eV) 0.1847577E+00 ( 5.028eV) -0.1304448E+00 ( -3.550eV) Brillouin zone point: 298 pathlength= 81.992918 k =< 0.000 0.455 0.182> . =< -0.349 0.605 0.049> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380630E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961035E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759191E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552105E+01 ( 69.447eV) 0.2541010E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180506E+01 ( 59.335eV) 0.2092804E+01 ( 56.949eV) 0.2076920E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567976E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849826E+00 ( 26.803eV) 0.9388834E+00 ( 25.549eV) 0.9241821E+00 ( 25.148eV) 0.7543828E+00 ( 20.528eV) 0.3444733E+00 ( 9.374eV) 0.3203738E+00 ( 8.718eV) 0.1088668E+00 ( 2.962eV) -0.1102274E+00 ( -2.999eV) Brillouin zone point: 299 pathlength= 82.140997 k =< 0.091 0.455 0.182> . =< -0.209 0.605 0.000> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562207E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249437E+00 ( 25.169eV) 0.8532643E+00 ( 23.219eV) 0.7952150E+00 ( 21.639eV) 0.3834297E+00 ( 10.434eV) 0.3191772E+00 ( 8.685eV) 0.1368760E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) Brillouin zone point: 300 pathlength= 82.289076 k =< 0.182 0.455 0.182> . =< -0.070 0.605 -0.049> orbital energies: 0.3627121E+01 ( 98.700eV) 0.3579736E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362033E+01 ( 91.486eV) 0.3234147E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041111E+01 ( 82.754eV) 0.3009188E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831852E+01 ( 77.059eV) 0.2615855E+01 ( 71.182eV) 0.2580280E+01 ( 70.214eV) 0.2492521E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122683E+01 ( 57.762eV) 0.2094040E+01 ( 56.982eV) 0.1988681E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672869E+01 ( 45.521eV) 0.1420562E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270487E+01 ( 34.572eV) 0.1034274E+01 ( 28.144eV) 0.9192370E+00 ( 25.014eV) 0.8457446E+00 ( 23.014eV) 0.8157465E+00 ( 22.198eV) 0.4071981E+00 ( 11.081eV) 0.2781293E+00 ( 7.568eV) 0.1767207E+00 ( 4.809eV) -0.1523612E+00 ( -4.146eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 301 == == Optimizing Brillouin Zone Point: 302 == == Optimizing Brillouin Zone Point: 303 == == Optimizing Brillouin Zone Point: 304 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.187433E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.103423E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.103536E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.114001E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 301 pathlength= 82.437155 k =< 0.273 0.455 0.182> . =< 0.070 0.605 -0.099> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585215E+01 ( 97.559eV) 0.3477381E+01 ( 94.625eV) 0.3462425E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773015E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447389E+00 ( 22.987eV) 0.8129499E+00 ( 22.122eV) 0.3835618E+00 ( 10.437eV) 0.2479699E+00 ( 6.748eV) 0.2099870E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) Brillouin zone point: 302 pathlength= 82.585235 k =< 0.364 0.455 0.182> . =< 0.209 0.605 -0.148> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972853E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357467E+00 ( 25.463eV) 0.8928289E+00 ( 24.295eV) 0.7510085E+00 ( 20.436eV) 0.3331649E+00 ( 9.066eV) 0.2762785E+00 ( 7.518eV) 0.1847534E+00 ( 5.027eV) -0.1304452E+00 ( -3.550eV) Brillouin zone point: 303 pathlength= 82.733314 k =< 0.455 0.455 0.182> . =< 0.349 0.605 -0.197> orbital energies: 0.3595589E+01 ( 97.842eV) 0.3593620E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018719E+01 ( 82.144eV) 0.3015054E+01 ( 82.044eV) 0.2950951E+01 ( 80.300eV) 0.2803425E+01 ( 76.286eV) 0.2754512E+01 ( 74.955eV) 0.2709461E+01 ( 73.729eV) 0.2529411E+01 ( 68.829eV) 0.2351045E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198194E+01 ( 59.816eV) 0.2105269E+01 ( 57.288eV) 0.2008018E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596202E+01 ( 43.435eV) 0.1365290E+01 ( 37.152eV) 0.1304682E+01 ( 35.502eV) 0.1020635E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8605984E+00 ( 23.418eV) 0.7133583E+00 ( 19.412eV) 0.3089344E+00 ( 8.407eV) 0.2585257E+00 ( 7.035eV) 0.1561522E+00 ( 4.249eV) -0.9582163E-01 ( -2.607eV) Brillouin zone point: 304 pathlength= 82.881393 k =< 0.545 0.455 0.182> . =< 0.489 0.605 -0.247> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078973E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549406E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365501E+01 ( 37.157eV) 0.1284876E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416454E+00 ( 22.903eV) 0.7424696E+00 ( 20.204eV) 0.2744103E+00 ( 7.467eV) 0.2176699E+00 ( 5.923eV) 0.1299326E+00 ( 3.536eV) -0.4718026E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 305 == == Optimizing Brillouin Zone Point: 306 == == Optimizing Brillouin Zone Point: 307 == == Optimizing Brillouin Zone Point: 308 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.102021E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.100314E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.849163E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.733998E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 305 pathlength= 83.029472 k =< 0.636 0.455 0.182> . =< 0.628 0.605 -0.296> orbital energies: 0.3729588E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299166E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570173E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228005E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617922E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938067E+00 ( 27.043eV) 0.8451255E+00 ( 22.997eV) 0.8211534E+00 ( 22.345eV) 0.2231055E+00 ( 6.071eV) 0.1984490E+00 ( 5.400eV) 0.9540629E-01 ( 2.596eV) 0.1101542E-01 ( 0.300eV) Brillouin zone point: 306 pathlength= 83.177551 k =< 0.727 0.455 0.182> . =< 0.768 0.605 -0.346> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105655E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020762E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232623E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586472E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917844E+00 ( 26.988eV) 0.9774639E+00 ( 26.598eV) 0.9252882E+00 ( 25.179eV) 0.8453606E+00 ( 23.004eV) 0.2289177E+00 ( 6.229eV) 0.1696858E+00 ( 4.617eV) 0.7961228E-01 ( 2.166eV) 0.3651155E-01 ( 0.994eV) Brillouin zone point: 307 pathlength= 83.325630 k =< 0.818 0.455 0.182> . =< 0.907 0.605 -0.395> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073814E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881841E+01 ( 78.420eV) 0.2790294E+01 ( 75.928eV) 0.2659155E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543033E+01 ( 41.988eV) 0.1367859E+01 ( 37.222eV) 0.1205372E+01 ( 32.800eV) 0.1047591E+01 ( 28.507eV) 0.9752357E+00 ( 26.538eV) 0.8851483E+00 ( 24.086eV) 0.8412948E+00 ( 22.893eV) 0.2675836E+00 ( 7.281eV) 0.1959041E+00 ( 5.331eV) 0.9417880E-01 ( 2.563eV) -0.1472720E-01 ( -0.401eV) Brillouin zone point: 308 pathlength= 83.473710 k =< 0.909 0.455 0.182> . =< 1.047 0.605 -0.444> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363498E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066424E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918053E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490604E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447237E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238178E+01 ( 33.693eV) 0.1023570E+01 ( 27.853eV) 0.9708528E+00 ( 26.418eV) 0.9080292E+00 ( 24.709eV) 0.7751680E+00 ( 21.094eV) 0.3154632E+00 ( 8.584eV) 0.2588790E+00 ( 7.045eV) 0.9538045E-01 ( 2.595eV) -0.6747145E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 309 == == Optimizing Brillouin Zone Point: 310 == == Optimizing Brillouin Zone Point: 311 == == Optimizing Brillouin Zone Point: 312 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.183035E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.173002E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.172077E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.164809E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 309 pathlength= 85.010217 k =< 0.000 0.545 0.182> . =< -0.419 0.725 0.000> orbital energies: 0.3498629E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433006E+01 ( 93.418eV) 0.3180029E+01 ( 86.534eV) 0.3124413E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038677E+01 ( 82.687eV) 0.2858199E+01 ( 77.776eV) 0.2837322E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610927E+01 ( 71.048eV) 0.2561135E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415395E+01 ( 65.727eV) 0.2400875E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991596E+01 ( 54.195eV) 0.1855592E+01 ( 50.494eV) 0.1575425E+01 ( 42.870eV) 0.1456060E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231785E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415114E+00 ( 25.620eV) 0.9075017E+00 ( 24.695eV) 0.7715017E+00 ( 20.994eV) 0.3541616E+00 ( 9.637eV) 0.2936403E+00 ( 7.990eV) 0.3498707E-01 ( 0.952eV) -0.5226565E-01 ( -1.422eV) Brillouin zone point: 310 pathlength= 85.158296 k =< 0.091 0.545 0.182> . =< -0.279 0.725 -0.049> orbital energies: 0.3599386E+01 ( 97.945eV) 0.3452673E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491645E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849209E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467209E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344022E+00 ( 25.427eV) 0.8462996E+00 ( 23.029eV) 0.8075146E+00 ( 21.974eV) 0.3620760E+00 ( 9.853eV) 0.3172379E+00 ( 8.633eV) 0.4676073E-01 ( 1.272eV) -0.7431417E-01 ( -2.022eV) Brillouin zone point: 311 pathlength= 85.306375 k =< 0.182 0.545 0.182> . =< -0.140 0.725 -0.099> orbital energies: 0.3512993E+01 ( 95.594eV) 0.3501139E+01 ( 95.272eV) 0.3491821E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065541E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776218E+01 ( 75.545eV) 0.2752218E+01 ( 74.892eV) 0.2613016E+01 ( 71.104eV) 0.2609571E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489575E+01 ( 67.745eV) 0.2270662E+01 ( 61.788eV) 0.2064984E+01 ( 56.192eV) 0.1971564E+01 ( 53.649eV) 0.1934398E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433200E+01 ( 39.000eV) 0.1349867E+01 ( 36.732eV) 0.1226035E+01 ( 33.362eV) 0.1075502E+01 ( 29.266eV) 0.9371508E+00 ( 25.501eV) 0.8816823E+00 ( 23.992eV) 0.7926094E+00 ( 21.568eV) 0.3761662E+00 ( 10.236eV) 0.2787496E+00 ( 7.585eV) 0.8034561E-01 ( 2.186eV) -0.8864198E-01 ( -2.412eV) Brillouin zone point: 312 pathlength= 85.454454 k =< 0.273 0.545 0.182> . =< 0.000 0.725 -0.148> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424591E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006070E+01 ( 81.800eV) 0.2998204E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696930E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180847E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337724E+01 ( 36.402eV) 0.1214798E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922746E+00 ( 27.001eV) 0.8635470E+00 ( 23.498eV) 0.8170775E+00 ( 22.234eV) 0.3490164E+00 ( 9.497eV) 0.2317130E+00 ( 6.305eV) 0.1265177E+00 ( 3.443eV) -0.8968534E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 313 == == Optimizing Brillouin Zone Point: 314 == == Optimizing Brillouin Zone Point: 315 == == Optimizing Brillouin Zone Point: 316 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.989242E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.101360E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.101405E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.837458E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 313 pathlength= 85.602533 k =< 0.364 0.545 0.182> . =< 0.140 0.725 -0.197> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443523E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058019E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914599E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344931E+01 ( 36.598eV) 0.1252882E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398014E+00 ( 25.574eV) 0.8715474E+00 ( 23.716eV) 0.8119982E+00 ( 22.096eV) 0.2959311E+00 ( 8.053eV) 0.2107896E+00 ( 5.736eV) 0.1568692E+00 ( 4.269eV) -0.7583423E-01 ( -2.064eV) Brillouin zone point: 314 pathlength= 85.750613 k =< 0.455 0.545 0.182> . =< 0.279 0.725 -0.247> orbital energies: 0.3617064E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315823E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549403E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322754E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716569E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365501E+01 ( 37.157eV) 0.1284875E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416454E+00 ( 22.903eV) 0.7424697E+00 ( 20.204eV) 0.2744096E+00 ( 7.467eV) 0.2176703E+00 ( 5.923eV) 0.1299332E+00 ( 3.536eV) -0.4718006E-01 ( -1.284eV) Brillouin zone point: 315 pathlength= 85.898692 k =< 0.545 0.545 0.182> . =< 0.419 0.725 -0.296> orbital energies: 0.3586195E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023410E+01 ( 82.272eV) 0.2875773E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177800E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930312E+01 ( 52.527eV) 0.1773473E+01 ( 48.259eV) 0.1555960E+01 ( 42.340eV) 0.1398299E+01 ( 38.050eV) 0.1274064E+01 ( 34.669eV) 0.1094854E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231263E+00 ( 22.399eV) 0.7034948E+00 ( 19.143eV) 0.2883830E+00 ( 7.847eV) 0.1926493E+00 ( 5.242eV) 0.9013817E-01 ( 2.453eV) -0.5302701E-02 ( -0.144eV) Brillouin zone point: 316 pathlength= 86.046771 k =< 0.636 0.545 0.182> . =< 0.558 0.725 -0.346> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161278E+01 ( 86.023eV) 0.3071917E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643991E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376119E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179772E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369943E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065318E+01 ( 28.989eV) 0.8217699E+00 ( 22.362eV) 0.7403269E+00 ( 20.145eV) 0.2591350E+00 ( 7.051eV) 0.1899595E+00 ( 5.169eV) 0.5370423E-01 ( 1.461eV) 0.4040639E-01 ( 1.100eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 317 == == Optimizing Brillouin Zone Point: 318 == == Optimizing Brillouin Zone Point: 319 == == Optimizing Brillouin Zone Point: 320 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.824945E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.902902E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.766674E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.183647E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 317 pathlength= 86.194850 k =< 0.727 0.545 0.182> . =< 0.698 0.725 -0.395> orbital energies: 0.3729589E+01 ( 101.488eV) 0.3479397E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658174E+01 ( 72.333eV) 0.2570168E+01 ( 69.938eV) 0.2447631E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339145E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938027E+00 ( 27.043eV) 0.8451287E+00 ( 22.997eV) 0.8211498E+00 ( 22.345eV) 0.2231027E+00 ( 6.071eV) 0.1984502E+00 ( 5.400eV) 0.9540667E-01 ( 2.596eV) 0.1101629E-01 ( 0.300eV) Brillouin zone point: 318 pathlength= 86.342929 k =< 0.818 0.545 0.182> . =< 0.838 0.725 -0.444> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881841E+01 ( 78.420eV) 0.2790293E+01 ( 75.928eV) 0.2659155E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543034E+01 ( 41.988eV) 0.1367859E+01 ( 37.222eV) 0.1205373E+01 ( 32.800eV) 0.1047590E+01 ( 28.507eV) 0.9752361E+00 ( 26.538eV) 0.8851488E+00 ( 24.086eV) 0.8412942E+00 ( 22.893eV) 0.2675839E+00 ( 7.281eV) 0.1959040E+00 ( 5.331eV) 0.9417880E-01 ( 2.563eV) -0.1472747E-01 ( -0.401eV) Brillouin zone point: 319 pathlength= 86.491008 k =< 0.909 0.545 0.182> . =< 0.977 0.725 -0.494> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841092E+01 ( 77.311eV) 0.2811383E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597773E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056487E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008731E+01 ( 27.449eV) 0.8936507E+00 ( 24.318eV) 0.7933575E+00 ( 21.589eV) 0.3232362E+00 ( 8.796eV) 0.2410001E+00 ( 6.558eV) 0.5429490E-01 ( 1.477eV) -0.3281633E-01 ( -0.893eV) Brillouin zone point: 320 pathlength= 88.027516 k =< 0.000 0.636 0.182> . =< -0.489 0.846 -0.049> orbital energies: 0.3512996E+01 ( 95.594eV) 0.3501142E+01 ( 95.272eV) 0.3491812E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088980E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776222E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489568E+01 ( 67.745eV) 0.2270669E+01 ( 61.789eV) 0.2064984E+01 ( 56.192eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226040E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371553E+00 ( 25.501eV) 0.8816753E+00 ( 23.992eV) 0.7926109E+00 ( 21.568eV) 0.3761600E+00 ( 10.236eV) 0.2787542E+00 ( 7.585eV) 0.8034522E-01 ( 2.186eV) -0.8864158E-01 ( -2.412eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 321 == == Optimizing Brillouin Zone Point: 322 == == Optimizing Brillouin Zone Point: 323 == == Optimizing Brillouin Zone Point: 324 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.168123E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.167531E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.159848E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.978712E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 321 pathlength= 88.175595 k =< 0.091 0.636 0.182> . =< -0.349 0.846 -0.099> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244286E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547347E+01 ( 69.317eV) 0.2491641E+01 ( 67.802eV) 0.2337966E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959544E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467210E+01 ( 39.925eV) 0.1397271E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344024E+00 ( 25.427eV) 0.8462999E+00 ( 23.029eV) 0.8075131E+00 ( 21.974eV) 0.3620735E+00 ( 9.853eV) 0.3172404E+00 ( 8.633eV) 0.4676045E-01 ( 1.272eV) -0.7431426E-01 ( -2.022eV) Brillouin zone point: 322 pathlength= 88.323674 k =< 0.182 0.636 0.182> . =< -0.209 0.846 -0.148> orbital energies: 0.3498626E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433000E+01 ( 93.417eV) 0.3180030E+01 ( 86.534eV) 0.3124416E+01 ( 85.020eV) 0.3110199E+01 ( 84.633eV) 0.3038679E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837324E+01 ( 77.208eV) 0.2734081E+01 ( 74.399eV) 0.2610928E+01 ( 71.048eV) 0.2561141E+01 ( 69.693eV) 0.2549932E+01 ( 69.388eV) 0.2415384E+01 ( 65.726eV) 0.2400880E+01 ( 65.332eV) 0.2139378E+01 ( 58.216eV) 0.1991590E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575425E+01 ( 42.870eV) 0.1456062E+01 ( 39.622eV) 0.1416288E+01 ( 38.539eV) 0.1231785E+01 ( 33.519eV) 0.1056504E+01 ( 28.749eV) 0.9415057E+00 ( 25.620eV) 0.9075085E+00 ( 24.695eV) 0.7715002E+00 ( 20.994eV) 0.3541678E+00 ( 9.637eV) 0.2936359E+00 ( 7.990eV) 0.3498699E-01 ( 0.952eV) -0.5226552E-01 ( -1.422eV) Brillouin zone point: 323 pathlength= 88.471753 k =< 0.273 0.636 0.182> . =< -0.070 0.846 -0.197> orbital energies: 0.3581075E+01 ( 97.447eV) 0.3467899E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597780E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451172E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056483E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638829E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936560E+00 ( 24.318eV) 0.7933564E+00 ( 21.588eV) 0.3232431E+00 ( 8.796eV) 0.2409947E+00 ( 6.558eV) 0.5429501E-01 ( 1.477eV) -0.3281682E-01 ( -0.893eV) Brillouin zone point: 324 pathlength= 88.619832 k =< 0.364 0.636 0.182> . =< 0.070 0.846 -0.247> orbital energies: 0.3571732E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521492E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752345E+00 ( 26.538eV) 0.8851534E+00 ( 24.086eV) 0.8412941E+00 ( 22.893eV) 0.2675886E+00 ( 7.282eV) 0.1959003E+00 ( 5.331eV) 0.9417891E-01 ( 2.563eV) -0.1472813E-01 ( -0.401eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 325 == == Optimizing Brillouin Zone Point: 326 == == Optimizing Brillouin Zone Point: 327 == == Optimizing Brillouin Zone Point: 328 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.968277E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.896554E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.734559E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.709999E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 325 pathlength= 88.767912 k =< 0.455 0.636 0.182> . =< 0.209 0.846 -0.296> orbital energies: 0.3729587E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299166E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658176E+01 ( 72.333eV) 0.2570173E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617922E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938070E+00 ( 27.043eV) 0.8451256E+00 ( 22.997eV) 0.8211532E+00 ( 22.345eV) 0.2231036E+00 ( 6.071eV) 0.1984509E+00 ( 5.400eV) 0.9540572E-01 ( 2.596eV) 0.1101597E-01 ( 0.300eV) Brillouin zone point: 326 pathlength= 88.915991 k =< 0.545 0.636 0.182> . =< 0.349 0.846 -0.346> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590251E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161278E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896518E+01 ( 78.819eV) 0.2658697E+01 ( 72.347eV) 0.2644001E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445359E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184075E+01 ( 59.432eV) 0.2179789E+01 ( 59.316eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369942E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065318E+01 ( 28.989eV) 0.8217699E+00 ( 22.362eV) 0.7403270E+00 ( 20.145eV) 0.2591348E+00 ( 7.051eV) 0.1899597E+00 ( 5.169eV) 0.5370089E-01 ( 1.461eV) 0.4040979E-01 ( 1.100eV) Brillouin zone point: 327 pathlength= 89.064070 k =< 0.636 0.636 0.182> . =< 0.489 0.846 -0.395> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023412E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707047E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472223E+01 ( 67.273eV) 0.2337998E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177799E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930313E+01 ( 52.527eV) 0.1773472E+01 ( 48.259eV) 0.1555961E+01 ( 42.340eV) 0.1398300E+01 ( 38.050eV) 0.1274071E+01 ( 34.670eV) 0.1094849E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231267E+00 ( 22.399eV) 0.7034938E+00 ( 19.143eV) 0.2883830E+00 ( 7.847eV) 0.1926475E+00 ( 5.242eV) 0.9013945E-01 ( 2.453eV) -0.5302457E-02 ( -0.144eV) Brillouin zone point: 328 pathlength= 89.212149 k =< 0.727 0.636 0.182> . =< 0.628 0.846 -0.444> orbital energies: 0.3617065E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018833E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549400E+01 ( 69.373eV) 0.2425679E+01 ( 66.007eV) 0.2414363E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716564E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007655E+01 ( 27.420eV) 0.8416470E+00 ( 22.903eV) 0.7424675E+00 ( 20.204eV) 0.2744100E+00 ( 7.467eV) 0.2176667E+00 ( 5.923eV) 0.1299351E+00 ( 3.536eV) -0.4717945E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 329 == == Optimizing Brillouin Zone Point: 330 == == Optimizing Brillouin Zone Point: 331 == == Optimizing Brillouin Zone Point: 332 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.763967E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.844647E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.173847E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.174517E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 329 pathlength= 89.360228 k =< 0.818 0.636 0.182> . =< 0.768 0.846 -0.494> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011254E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446799E+01 ( 66.581eV) 0.2443521E+01 ( 66.492eV) 0.2212078E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033668E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397996E+00 ( 25.573eV) 0.8715496E+00 ( 23.716eV) 0.8119942E+00 ( 22.096eV) 0.2959255E+00 ( 8.053eV) 0.2107918E+00 ( 5.736eV) 0.1568708E+00 ( 4.269eV) -0.7583357E-01 ( -2.064eV) Brillouin zone point: 330 pathlength= 89.508307 k =< 0.909 0.636 0.182> . =< 0.907 0.846 -0.543> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507686E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998194E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696931E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180852E+01 ( 59.344eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922791E+00 ( 27.002eV) 0.8635406E+00 ( 23.498eV) 0.8170788E+00 ( 22.234eV) 0.3490098E+00 ( 9.497eV) 0.2317175E+00 ( 6.305eV) 0.1265176E+00 ( 3.443eV) -0.8968496E-01 ( -2.440eV) Brillouin zone point: 331 pathlength= 91.044815 k =< 0.000 0.727 0.182> . =< -0.558 0.967 -0.099> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579735E+01 ( 97.410eV) 0.3563061E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009193E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420565E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192396E+00 ( 25.014eV) 0.8457376E+00 ( 23.014eV) 0.8157477E+00 ( 22.198eV) 0.4071914E+00 ( 11.080eV) 0.2781338E+00 ( 7.568eV) 0.1767202E+00 ( 4.809eV) -0.1523610E+00 ( -4.146eV) Brillouin zone point: 332 pathlength= 91.192894 k =< 0.091 0.727 0.182> . =< -0.419 0.967 -0.148> orbital energies: 0.3589469E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409055E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.423eV) 0.2644142E+01 ( 71.951eV) 0.2604616E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068577E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249436E+00 ( 25.169eV) 0.8532659E+00 ( 23.219eV) 0.7952114E+00 ( 21.639eV) 0.3834247E+00 ( 10.434eV) 0.3191820E+00 ( 8.685eV) 0.1368756E+00 ( 3.725eV) -0.1390692E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 333 == == Optimizing Brillouin Zone Point: 334 == == Optimizing Brillouin Zone Point: 335 == == Optimizing Brillouin Zone Point: 336 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.165838E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.163224E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.118239E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106656E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 333 pathlength= 91.340973 k =< 0.182 0.727 0.182> . =< -0.279 0.967 -0.197> orbital energies: 0.3536017E+01 ( 96.221eV) 0.3494573E+01 ( 95.093eV) 0.3421229E+01 ( 93.097eV) 0.3380627E+01 ( 91.992eV) 0.3277845E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015986E+01 ( 82.070eV) 0.2961044E+01 ( 80.575eV) 0.2847517E+01 ( 77.485eV) 0.2759184E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552103E+01 ( 69.447eV) 0.2541015E+01 ( 69.145eV) 0.2357091E+01 ( 64.140eV) 0.2180510E+01 ( 59.335eV) 0.2092799E+01 ( 56.948eV) 0.2076916E+01 ( 56.516eV) 0.1816576E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535369E+01 ( 41.780eV) 0.1368967E+01 ( 37.252eV) 0.1279856E+01 ( 34.827eV) 0.9849794E+00 ( 26.803eV) 0.9388764E+00 ( 25.548eV) 0.9241899E+00 ( 25.149eV) 0.7543808E+00 ( 20.528eV) 0.3444792E+00 ( 9.374eV) 0.3203692E+00 ( 8.718eV) 0.1088664E+00 ( 2.962eV) -0.1102272E+00 ( -2.999eV) Brillouin zone point: 334 pathlength= 91.489052 k =< 0.273 0.727 0.182> . =< -0.140 0.967 -0.247> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505971E+01 ( 95.403eV) 0.3363498E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470634E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114716E+01 ( 57.545eV) 0.2050699E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525853E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023568E+01 ( 27.853eV) 0.9708477E+00 ( 26.418eV) 0.9080324E+00 ( 24.709eV) 0.7751672E+00 ( 21.094eV) 0.3154703E+00 ( 8.584eV) 0.2588735E+00 ( 7.044eV) 0.9538018E-01 ( 2.595eV) -0.6747147E-01 ( -1.836eV) Brillouin zone point: 335 pathlength= 91.637131 k =< 0.364 0.727 0.182> . =< 0.000 0.967 -0.296> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521489E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252998E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367857E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047590E+01 ( 28.507eV) 0.9752315E+00 ( 26.538eV) 0.8851511E+00 ( 24.086eV) 0.8412948E+00 ( 22.893eV) 0.2675863E+00 ( 7.281eV) 0.1959014E+00 ( 5.331eV) 0.9417926E-01 ( 2.563eV) -0.1472734E-01 ( -0.401eV) Brillouin zone point: 336 pathlength= 91.785210 k =< 0.455 0.727 0.182> . =< 0.140 0.967 -0.346> orbital energies: 0.3660728E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105656E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232623E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586472E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917842E+00 ( 26.988eV) 0.9774640E+00 ( 26.598eV) 0.9252883E+00 ( 25.179eV) 0.8453609E+00 ( 23.004eV) 0.2289176E+00 ( 6.229eV) 0.1696860E+00 ( 4.617eV) 0.7961240E-01 ( 2.166eV) 0.3651174E-01 ( 0.994eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 337 == == Optimizing Brillouin Zone Point: 338 == == Optimizing Brillouin Zone Point: 339 == == Optimizing Brillouin Zone Point: 340 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.866008E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.638495E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.670970E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.705507E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 337 pathlength= 91.933290 k =< 0.545 0.727 0.182> . =< 0.279 0.967 -0.395> orbital energies: 0.3729589E+01 ( 101.488eV) 0.3479397E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991957E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570167E+01 ( 69.938eV) 0.2447632E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339146E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938022E+00 ( 27.043eV) 0.8451285E+00 ( 22.997eV) 0.8211499E+00 ( 22.345eV) 0.2231001E+00 ( 6.071eV) 0.1984529E+00 ( 5.400eV) 0.9540683E-01 ( 2.596eV) 0.1101601E-01 ( 0.300eV) Brillouin zone point: 338 pathlength= 92.081369 k =< 0.636 0.727 0.182> . =< 0.419 0.967 -0.444> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596425E+01 ( 97.864eV) 0.3428707E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078976E+01 ( 83.784eV) 0.3018832E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549400E+01 ( 69.373eV) 0.2425674E+01 ( 66.006eV) 0.2414368E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001019E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716564E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365505E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007654E+01 ( 27.420eV) 0.8416469E+00 ( 22.903eV) 0.7424673E+00 ( 20.204eV) 0.2744099E+00 ( 7.467eV) 0.2176668E+00 ( 5.923eV) 0.1299351E+00 ( 3.536eV) -0.4717942E-01 ( -1.284eV) Brillouin zone point: 339 pathlength= 92.229448 k =< 0.727 0.727 0.182> . =< 0.558 0.967 -0.494> orbital energies: 0.3595611E+01 ( 97.842eV) 0.3593605E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273637E+01 ( 89.081eV) 0.3018720E+01 ( 82.144eV) 0.3015052E+01 ( 82.044eV) 0.2950955E+01 ( 80.300eV) 0.2803424E+01 ( 76.286eV) 0.2754514E+01 ( 74.955eV) 0.2709453E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351045E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198191E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008013E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596203E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304695E+01 ( 35.503eV) 0.1020629E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8606001E+00 ( 23.418eV) 0.7133557E+00 ( 19.412eV) 0.3089345E+00 ( 8.407eV) 0.2585208E+00 ( 7.035eV) 0.1561558E+00 ( 4.249eV) -0.9582118E-01 ( -2.607eV) Brillouin zone point: 340 pathlength= 92.377527 k =< 0.818 0.727 0.182> . =< 0.698 0.967 -0.543> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301338E+01 ( 35.411eV) 0.1004669E+01 ( 27.339eV) 0.9357470E+00 ( 25.463eV) 0.8928305E+00 ( 24.295eV) 0.7510044E+00 ( 20.436eV) 0.3331611E+00 ( 9.066eV) 0.2762763E+00 ( 7.518eV) 0.1847575E+00 ( 5.028eV) -0.1304447E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 341 == == Optimizing Brillouin Zone Point: 342 == == Optimizing Brillouin Zone Point: 343 == == Optimizing Brillouin Zone Point: 344 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.857764E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.183367E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.171574E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.180394E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 341 pathlength= 92.525606 k =< 0.909 0.727 0.182> . =< 0.838 0.967 -0.592> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585213E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150912E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144091E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773039E+00 ( 26.594eV) 0.9670305E+00 ( 26.314eV) 0.8447390E+00 ( 22.987eV) 0.8129449E+00 ( 22.122eV) 0.3835559E+00 ( 10.437eV) 0.2479712E+00 ( 6.748eV) 0.2099893E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) Brillouin zone point: 342 pathlength= 94.062113 k =< 0.000 0.818 0.182> . =< -0.628 1.088 -0.148> orbital energies: 0.3795584E+01 ( 103.284eV) 0.3665478E+01 ( 99.744eV) 0.3467439E+01 ( 94.355eV) 0.3461107E+01 ( 94.182eV) 0.3387155E+01 ( 92.170eV) 0.3253943E+01 ( 88.545eV) 0.3178216E+01 ( 86.484eV) 0.3106903E+01 ( 84.544eV) 0.3025134E+01 ( 82.319eV) 0.3024529E+01 ( 82.302eV) 0.2649102E+01 ( 72.086eV) 0.2642451E+01 ( 71.905eV) 0.2302258E+01 ( 62.648eV) 0.2175274E+01 ( 59.193eV) 0.2163216E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004977E+01 ( 54.559eV) 0.1724844E+01 ( 46.936eV) 0.1717699E+01 ( 46.741eV) 0.1388413E+01 ( 37.781eV) 0.1293632E+01 ( 35.202eV) 0.1251306E+01 ( 34.050eV) 0.1018363E+01 ( 27.711eV) 0.8727800E+00 ( 23.750eV) 0.8282030E+00 ( 22.537eV) 0.8015462E+00 ( 21.811eV) 0.4406632E+00 ( 11.991eV) 0.3028908E+00 ( 8.242eV) 0.2704631E+00 ( 7.360eV) -0.2042341E+00 ( -5.558eV) Brillouin zone point: 343 pathlength= 94.210193 k =< 0.091 0.818 0.182> . =< -0.489 1.088 -0.197> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522547E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088352E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859076E+00 ( 26.828eV) 0.9004625E+00 ( 24.503eV) 0.8574556E+00 ( 23.333eV) 0.7649911E+00 ( 20.817eV) 0.4145538E+00 ( 11.281eV) 0.3311292E+00 ( 9.011eV) 0.2412080E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 344 pathlength= 94.358272 k =< 0.182 0.818 0.182> . =< -0.349 1.088 -0.247> orbital energies: 0.3667146E+01 ( 99.789eV) 0.3561065E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360192E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031567E+01 ( 82.494eV) 0.2976725E+01 ( 81.001eV) 0.2851477E+01 ( 77.593eV) 0.2725872E+01 ( 74.175eV) 0.2533133E+01 ( 68.931eV) 0.2511032E+01 ( 68.329eV) 0.2161131E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030808E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906977E+01 ( 51.892eV) 0.1592627E+01 ( 43.338eV) 0.1535410E+01 ( 41.781eV) 0.1320868E+01 ( 35.943eV) 0.1300624E+01 ( 35.392eV) 0.9338300E+00 ( 25.411eV) 0.9273469E+00 ( 25.235eV) 0.9255249E+00 ( 25.185eV) 0.7310771E+00 ( 19.894eV) 0.3547597E+00 ( 9.654eV) 0.3484139E+00 ( 9.481eV) 0.2083254E+00 ( 5.669eV) -0.1710581E+00 ( -4.655eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 345 == == Optimizing Brillouin Zone Point: 346 == == Optimizing Brillouin Zone Point: 347 == == Optimizing Brillouin Zone Point: 348 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.185169E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.107592E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.121410E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.934403E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 345 pathlength= 94.506351 k =< 0.273 0.818 0.182> . =< -0.209 1.088 -0.296> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481226E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958102E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871395E+01 ( 50.924eV) 0.1700314E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301338E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357447E+00 ( 25.463eV) 0.8928304E+00 ( 24.295eV) 0.7510045E+00 ( 20.436eV) 0.3331611E+00 ( 9.066eV) 0.2762764E+00 ( 7.518eV) 0.1847574E+00 ( 5.028eV) -0.1304449E+00 ( -3.550eV) Brillouin zone point: 346 pathlength= 94.654430 k =< 0.364 0.818 0.182> . =< -0.070 1.088 -0.346> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011254E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446799E+01 ( 66.581eV) 0.2443521E+01 ( 66.492eV) 0.2212078E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033668E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397996E+00 ( 25.573eV) 0.8715485E+00 ( 23.716eV) 0.8119944E+00 ( 22.096eV) 0.2959266E+00 ( 8.053eV) 0.2107911E+00 ( 5.736eV) 0.1568704E+00 ( 4.269eV) -0.7583394E-01 ( -2.064eV) Brillouin zone point: 347 pathlength= 94.802509 k =< 0.455 0.818 0.182> . =< 0.070 1.088 -0.395> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881841E+01 ( 78.420eV) 0.2790293E+01 ( 75.928eV) 0.2659155E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055076E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543033E+01 ( 41.988eV) 0.1367860E+01 ( 37.222eV) 0.1205372E+01 ( 32.800eV) 0.1047591E+01 ( 28.507eV) 0.9752358E+00 ( 26.538eV) 0.8851487E+00 ( 24.086eV) 0.8412942E+00 ( 22.893eV) 0.2675839E+00 ( 7.281eV) 0.1959035E+00 ( 5.331eV) 0.9417936E-01 ( 2.563eV) -0.1472765E-01 ( -0.401eV) Brillouin zone point: 348 pathlength= 94.950588 k =< 0.545 0.818 0.182> . =< 0.209 1.088 -0.444> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992297E+01 ( 81.425eV) 0.2881842E+01 ( 78.420eV) 0.2790293E+01 ( 75.928eV) 0.2659155E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543034E+01 ( 41.988eV) 0.1367860E+01 ( 37.222eV) 0.1205373E+01 ( 32.800eV) 0.1047590E+01 ( 28.507eV) 0.9752361E+00 ( 26.538eV) 0.8851483E+00 ( 24.086eV) 0.8412940E+00 ( 22.893eV) 0.2675839E+00 ( 7.281eV) 0.1959037E+00 ( 5.331eV) 0.9417915E-01 ( 2.563eV) -0.1472789E-01 ( -0.401eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 349 == == Optimizing Brillouin Zone Point: 350 == == Optimizing Brillouin Zone Point: 351 == == Optimizing Brillouin Zone Point: 352 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.795468E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.698682E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.654831E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.751611E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 349 pathlength= 95.098668 k =< 0.636 0.818 0.182> . =< 0.349 1.088 -0.494> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011254E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917720E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446800E+01 ( 66.581eV) 0.2443522E+01 ( 66.492eV) 0.2212078E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033669E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397999E+00 ( 25.573eV) 0.8715485E+00 ( 23.716eV) 0.8119941E+00 ( 22.096eV) 0.2959265E+00 ( 8.053eV) 0.2107913E+00 ( 5.736eV) 0.1568703E+00 ( 4.269eV) -0.7583392E-01 ( -2.064eV) Brillouin zone point: 350 pathlength= 95.246747 k =< 0.727 0.818 0.182> . =< 0.489 1.088 -0.543> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481224E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101407E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958102E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733365E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301338E+01 ( 35.412eV) 0.1004671E+01 ( 27.339eV) 0.9357450E+00 ( 25.463eV) 0.8928304E+00 ( 24.295eV) 0.7510045E+00 ( 20.436eV) 0.3331608E+00 ( 9.066eV) 0.2762767E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304447E+00 ( -3.550eV) Brillouin zone point: 351 pathlength= 95.394826 k =< 0.818 0.818 0.182> . =< 0.628 1.088 -0.592> orbital energies: 0.3667145E+01 ( 99.789eV) 0.3561065E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360192E+01 ( 91.436eV) 0.3187406E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031567E+01 ( 82.494eV) 0.2976725E+01 ( 81.001eV) 0.2851477E+01 ( 77.593eV) 0.2725872E+01 ( 74.175eV) 0.2533133E+01 ( 68.931eV) 0.2511032E+01 ( 68.329eV) 0.2161131E+01 ( 58.808eV) 0.2131360E+01 ( 57.998eV) 0.2030809E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906977E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535410E+01 ( 41.781eV) 0.1320868E+01 ( 35.943eV) 0.1300624E+01 ( 35.392eV) 0.9338291E+00 ( 25.411eV) 0.9273407E+00 ( 25.234eV) 0.9255324E+00 ( 25.185eV) 0.7310769E+00 ( 19.894eV) 0.3547597E+00 ( 9.654eV) 0.3484137E+00 ( 9.481eV) 0.2083258E+00 ( 5.669eV) -0.1710580E+00 ( -4.655eV) Brillouin zone point: 352 pathlength= 95.542905 k =< 0.909 0.818 0.182> . =< 0.768 1.088 -0.642> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522547E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088351E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165547E+01 ( 58.928eV) 0.2120025E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434359E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859083E+00 ( 26.828eV) 0.9004620E+00 ( 24.503eV) 0.8574556E+00 ( 23.333eV) 0.7649910E+00 ( 20.817eV) 0.4145526E+00 ( 11.281eV) 0.3311296E+00 ( 9.011eV) 0.2412085E+00 ( 6.564eV) -0.1958920E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 353 == == Optimizing Brillouin Zone Point: 354 == == Optimizing Brillouin Zone Point: 355 == == Optimizing Brillouin Zone Point: 356 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.181074E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.191224E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.189052E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.199168E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 353 pathlength= 97.079412 k =< 0.000 0.909 0.182> . =< -0.698 1.209 -0.197> orbital energies: 0.3827788E+01 ( 104.160eV) 0.3621780E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547584E+01 ( 96.535eV) 0.3352254E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299093E+01 ( 89.774eV) 0.3169644E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203480E+01 ( 59.960eV) 0.2159120E+01 ( 58.753eV) 0.2132973E+01 ( 58.042eV) 0.2092237E+01 ( 56.933eV) 0.1980450E+01 ( 53.891eV) 0.1771439E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166475E+00 ( 22.222eV) 0.8134158E+00 ( 22.134eV) 0.7672166E+00 ( 20.877eV) 0.4631447E+00 ( 12.603eV) 0.3903615E+00 ( 10.622eV) 0.3089106E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 354 pathlength= 97.227492 k =< 0.091 0.909 0.182> . =< -0.558 1.209 -0.247> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711250E+01 ( 100.989eV) 0.3684625E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268958E+01 ( 88.954eV) 0.3183373E+01 ( 86.625eV) 0.3182856E+01 ( 86.611eV) 0.2959547E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672620E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198920E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664900E+01 ( 45.305eV) 0.1663688E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915433E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430190E+00 ( 22.940eV) 0.7280563E+00 ( 19.812eV) 0.4432944E+00 ( 12.063eV) 0.3630831E+00 ( 9.880eV) 0.3372627E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 355 pathlength= 97.375571 k =< 0.182 0.909 0.182> . =< -0.419 1.209 -0.296> orbital energies: 0.3814494E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649656E+01 ( 99.313eV) 0.3435395E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271880E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145603E+01 ( 85.597eV) 0.3083105E+01 ( 83.896eV) 0.2940261E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563074E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2209994E+01 ( 60.137eV) 0.2077552E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774899E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317074E+01 ( 35.840eV) 0.1258298E+01 ( 34.240eV) 0.9327541E+00 ( 25.382eV) 0.9026337E+00 ( 24.562eV) 0.9015690E+00 ( 24.533eV) 0.6974299E+00 ( 18.978eV) 0.3878446E+00 ( 10.554eV) 0.3658254E+00 ( 9.955eV) 0.3103662E+00 ( 8.446eV) -0.2180531E+00 ( -5.934eV) Brillouin zone point: 356 pathlength= 97.523650 k =< 0.273 0.909 0.182> . =< -0.279 1.209 -0.346> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551015E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485407E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091393E+01 ( 84.122eV) 0.2998012E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482546E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008960E+01 ( 54.667eV) 0.1981845E+01 ( 53.929eV) 0.1763781E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534873E+01 ( 41.766eV) 0.1330676E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626720E+00 ( 26.196eV) 0.9275271E+00 ( 25.239eV) 0.8926732E+00 ( 24.291eV) 0.7125630E+00 ( 19.390eV) 0.3635905E+00 ( 9.894eV) 0.3051936E+00 ( 8.305eV) 0.2684770E+00 ( 7.306eV) -0.1819207E+00 ( -4.950eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 357 == == Optimizing Brillouin Zone Point: 358 == == Optimizing Brillouin Zone Point: 359 == == Optimizing Brillouin Zone Point: 360 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.108554E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.113537E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.910688E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.922629E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 357 pathlength= 97.671729 k =< 0.364 0.909 0.182> . =< -0.140 1.209 -0.395> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481224E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101406E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958100E+01 ( 80.495eV) 0.2907473E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463495E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357448E+00 ( 25.463eV) 0.8928310E+00 ( 24.295eV) 0.7510050E+00 ( 20.436eV) 0.3331587E+00 ( 9.066eV) 0.2762779E+00 ( 7.518eV) 0.1847577E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) Brillouin zone point: 358 pathlength= 97.819808 k =< 0.455 0.909 0.182> . =< 0.000 1.209 -0.444> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363498E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988865E+01 ( 81.332eV) 0.2918053E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470634E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891914E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238179E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708526E+00 ( 26.418eV) 0.9080295E+00 ( 24.709eV) 0.7751676E+00 ( 21.094eV) 0.3154648E+00 ( 8.584eV) 0.2588774E+00 ( 7.044eV) 0.9538080E-01 ( 2.595eV) -0.6747165E-01 ( -1.836eV) Brillouin zone point: 359 pathlength= 97.967887 k =< 0.545 0.909 0.182> . =< 0.140 1.209 -0.494> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811385E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597772E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091623E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008731E+01 ( 27.449eV) 0.8936511E+00 ( 24.318eV) 0.7933570E+00 ( 21.589eV) 0.3232367E+00 ( 8.796eV) 0.2409992E+00 ( 6.558eV) 0.5429492E-01 ( 1.477eV) -0.3281590E-01 ( -0.893eV) Brillouin zone point: 360 pathlength= 98.115967 k =< 0.636 0.909 0.182> . =< 0.279 1.209 -0.543> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507685E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696931E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180853E+01 ( 59.344eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922789E+00 ( 27.001eV) 0.8635394E+00 ( 23.498eV) 0.8170794E+00 ( 22.234eV) 0.3490101E+00 ( 9.497eV) 0.2317169E+00 ( 6.305eV) 0.1265179E+00 ( 3.443eV) -0.8968489E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 361 == == Optimizing Brillouin Zone Point: 362 == == Optimizing Brillouin Zone Point: 363 == == Optimizing Brillouin Zone Point: 364 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.805429E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.674204E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.757239E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.254759E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 361 pathlength= 98.264046 k =< 0.727 0.909 0.182> . =< 0.419 1.209 -0.592> orbital energies: 0.3632768E+01 ( 98.853eV) 0.3585214E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150913E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144091E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773037E+00 ( 26.594eV) 0.9670307E+00 ( 26.314eV) 0.8447386E+00 ( 22.987eV) 0.8129451E+00 ( 22.122eV) 0.3835557E+00 ( 10.437eV) 0.2479710E+00 ( 6.748eV) 0.2099896E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) Brillouin zone point: 362 pathlength= 98.412125 k =< 0.818 0.909 0.182> . =< 0.558 1.209 -0.642> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088352E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617165E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845006E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301943E+01 ( 35.428eV) 0.1275291E+01 ( 34.703eV) 0.9859083E+00 ( 26.828eV) 0.9004626E+00 ( 24.503eV) 0.8574548E+00 ( 23.333eV) 0.7649912E+00 ( 20.817eV) 0.4145534E+00 ( 11.281eV) 0.3311292E+00 ( 9.011eV) 0.2412081E+00 ( 6.564eV) -0.1958920E+00 ( -5.331eV) Brillouin zone point: 363 pathlength= 98.560204 k =< 0.909 0.909 0.182> . =< 0.698 1.209 -0.691> orbital energies: 0.3698493E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445202E+01 ( 93.749eV) 0.3390143E+01 ( 92.251eV) 0.3325159E+01 ( 90.483eV) 0.3260477E+01 ( 88.723eV) 0.3176879E+01 ( 86.448eV) 0.3080891E+01 ( 83.836eV) 0.3022065E+01 ( 82.235eV) 0.2734769E+01 ( 74.417eV) 0.2689225E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177252E+01 ( 59.246eV) 0.2118142E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974233E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428121E+01 ( 38.861eV) 0.1290535E+01 ( 35.118eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8406948E+00 ( 22.877eV) 0.8404935E+00 ( 22.871eV) 0.7519950E+00 ( 20.463eV) 0.4327929E+00 ( 11.777eV) 0.4021538E+00 ( 10.943eV) 0.2712437E+00 ( 7.381eV) -0.2265351E+00 ( -6.164eV) Brillouin zone point: 364 pathlength=100.359635 k =< 0.000 0.000 0.273> . =< 0.000 0.000 0.444> orbital energies: 0.3548601E+01 ( 96.563eV) 0.3548598E+01 ( 96.563eV) 0.3537119E+01 ( 96.251eV) 0.3423696E+01 ( 93.164eV) 0.3372005E+01 ( 91.758eV) 0.3317890E+01 ( 90.285eV) 0.3317880E+01 ( 90.285eV) 0.3125901E+01 ( 85.061eV) 0.3125892E+01 ( 85.061eV) 0.3031186E+01 ( 82.483eV) 0.2718610E+01 ( 73.978eV) 0.2718602E+01 ( 73.977eV) 0.2216190E+01 ( 60.306eV) 0.2129132E+01 ( 57.937eV) 0.2076628E+01 ( 56.508eV) 0.2076618E+01 ( 56.508eV) 0.2009929E+01 ( 54.693eV) 0.2009927E+01 ( 54.693eV) 0.1455425E+01 ( 39.604eV) 0.1344779E+01 ( 36.594eV) 0.1344778E+01 ( 36.594eV) 0.1280396E+01 ( 34.842eV) 0.1060435E+01 ( 28.856eV) 0.8180620E+00 ( 22.261eV) 0.8000562E+00 ( 21.771eV) 0.8000480E+00 ( 21.771eV) 0.4301953E+00 ( 11.706eV) 0.4301864E+00 ( 11.706eV) 0.2299438E+00 ( 6.257eV) -0.2181929E+00 ( -5.937eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 365 == == Optimizing Brillouin Zone Point: 366 == == Optimizing Brillouin Zone Point: 367 == == Optimizing Brillouin Zone Point: 368 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.281006E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.307562E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.311440E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.117949E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 365 pathlength=100.507714 k =< 0.091 0.000 0.273> . =< 0.140 0.000 0.395> orbital energies: 0.3698495E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553186E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325164E+01 ( 90.483eV) 0.3260463E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022061E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177263E+01 ( 59.247eV) 0.2118145E+01 ( 57.638eV) 0.2060608E+01 ( 56.072eV) 0.1974234E+01 ( 53.722eV) 0.1875009E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428121E+01 ( 38.861eV) 0.1290534E+01 ( 35.117eV) 0.1276507E+01 ( 34.736eV) 0.1017561E+01 ( 27.689eV) 0.8407294E+00 ( 22.878eV) 0.8404575E+00 ( 22.870eV) 0.7520007E+00 ( 20.463eV) 0.4327991E+00 ( 11.777eV) 0.4021495E+00 ( 10.943eV) 0.2712435E+00 ( 7.381eV) -0.2265352E+00 ( -6.164eV) Brillouin zone point: 366 pathlength=100.655793 k =< 0.182 0.000 0.273> . =< 0.279 0.000 0.346> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688529E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145611E+01 ( 85.597eV) 0.3083105E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338223E+01 ( 63.627eV) 0.2209997E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046681E+01 ( 55.693eV) 0.1893561E+01 ( 51.527eV) 0.1774906E+01 ( 48.298eV) 0.1625129E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317077E+01 ( 35.840eV) 0.1258299E+01 ( 34.240eV) 0.9327559E+00 ( 25.382eV) 0.9026262E+00 ( 24.562eV) 0.9015780E+00 ( 24.533eV) 0.6974316E+00 ( 18.978eV) 0.3878504E+00 ( 10.554eV) 0.3658195E+00 ( 9.955eV) 0.3103663E+00 ( 8.446eV) -0.2180532E+00 ( -5.934eV) Brillouin zone point: 367 pathlength=100.803873 k =< 0.273 0.000 0.273> . =< 0.419 0.000 0.296> orbital energies: 0.3851913E+01 ( 104.817eV) 0.3597391E+01 ( 97.891eV) 0.3597382E+01 ( 97.891eV) 0.3484106E+01 ( 94.808eV) 0.3217482E+01 ( 87.553eV) 0.3091408E+01 ( 84.122eV) 0.3054490E+01 ( 83.118eV) 0.3054478E+01 ( 83.117eV) 0.3053994E+01 ( 83.104eV) 0.2930697E+01 ( 79.749eV) 0.2930692E+01 ( 79.749eV) 0.2482197E+01 ( 67.545eV) 0.2418459E+01 ( 65.810eV) 0.2213487E+01 ( 60.233eV) 0.2012024E+01 ( 54.750eV) 0.2012020E+01 ( 54.750eV) 0.1864960E+01 ( 50.749eV) 0.1755535E+01 ( 47.771eV) 0.1755535E+01 ( 47.771eV) 0.1625810E+01 ( 44.241eV) 0.1347211E+01 ( 36.660eV) 0.1269401E+01 ( 34.542eV) 0.9623790E+00 ( 26.188eV) 0.9623705E+00 ( 26.188eV) 0.8617542E+00 ( 23.450eV) 0.6673544E+00 ( 18.160eV) 0.3345840E+00 ( 9.105eV) 0.3345782E+00 ( 9.104eV) 0.3119356E+00 ( 8.488eV) -0.1928796E+00 ( -5.249eV) Brillouin zone point: 368 pathlength=100.951952 k =< 0.364 0.000 0.273> . =< 0.558 0.000 0.247> orbital energies: 0.3839372E+01 ( 104.475eV) 0.3560160E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422384E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033512E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988862E+01 ( 81.332eV) 0.2892712E+01 ( 78.715eV) 0.2873474E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851767E+01 ( 50.390eV) 0.1739059E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002138E+01 ( 27.270eV) 0.1000978E+01 ( 27.238eV) 0.8304301E+00 ( 22.597eV) 0.6834501E+00 ( 18.598eV) 0.3147859E+00 ( 8.566eV) 0.3040189E+00 ( 8.273eV) 0.2393760E+00 ( 6.514eV) -0.1516044E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 369 == == Optimizing Brillouin Zone Point: 370 == == Optimizing Brillouin Zone Point: 371 == == Optimizing Brillouin Zone Point: 372 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.117624E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.105914E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.954925E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.886166E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 369 pathlength=101.100031 k =< 0.455 0.000 0.273> . =< 0.698 0.000 0.197> orbital energies: 0.3595610E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606022E+00 ( 23.418eV) 0.7133566E+00 ( 19.412eV) 0.3089289E+00 ( 8.406eV) 0.2585253E+00 ( 7.035eV) 0.1561559E+00 ( 4.249eV) -0.9582142E-01 ( -2.607eV) Brillouin zone point: 370 pathlength=101.248110 k =< 0.545 0.000 0.273> . =< 0.838 0.000 0.148> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281076E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127901E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754387E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489651E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026824E+01 ( 27.942eV) 0.9930318E+00 ( 27.022eV) 0.9481852E+00 ( 25.802eV) 0.7324396E+00 ( 19.931eV) 0.3175429E+00 ( 8.641eV) 0.2184212E+00 ( 5.944eV) 0.7870622E-01 ( 2.142eV) -0.3316465E-01 ( -0.902eV) Brillouin zone point: 371 pathlength=101.396189 k =< 0.636 0.000 0.273> . =< 0.977 0.000 0.099> orbital energies: 0.3764744E+01 ( 102.445eV) 0.3591151E+01 ( 97.721eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082292E+01 ( 83.874eV) 0.3073866E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778647E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620435E+01 ( 71.306eV) 0.2539356E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050833E+01 ( 28.595eV) 0.1020502E+01 ( 27.769eV) 0.9575234E+00 ( 26.056eV) 0.7551910E+00 ( 20.550eV) 0.3395169E+00 ( 9.239eV) 0.1928169E+00 ( 5.247eV) 0.8371345E-01 ( 2.278eV) -0.3527187E-01 ( -0.960eV) Brillouin zone point: 372 pathlength=101.544268 k =< 0.727 0.000 0.273> . =< 1.117 0.000 0.049> orbital energies: 0.3690463E+01 ( 100.423eV) 0.3495922E+01 ( 95.130eV) 0.3394917E+01 ( 92.381eV) 0.3361807E+01 ( 91.480eV) 0.3134175E+01 ( 85.286eV) 0.3053137E+01 ( 83.081eV) 0.2952429E+01 ( 80.340eV) 0.2939086E+01 ( 79.977eV) 0.2837646E+01 ( 77.217eV) 0.2703953E+01 ( 73.579eV) 0.2638203E+01 ( 71.790eV) 0.2594343E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424120E+01 ( 65.964eV) 0.2120562E+01 ( 57.704eV) 0.2107324E+01 ( 57.344eV) 0.2073037E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744668E+01 ( 47.475eV) 0.1440544E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197902E+01 ( 32.597eV) 0.1035841E+01 ( 28.187eV) 0.9995918E+00 ( 27.200eV) 0.9054157E+00 ( 24.638eV) 0.7856053E+00 ( 21.378eV) 0.3717033E+00 ( 10.115eV) 0.1960332E+00 ( 5.334eV) 0.1561332E+00 ( 4.249eV) -0.9729970E-01 ( -2.648eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 373 == == Optimizing Brillouin Zone Point: 374 == == Optimizing Brillouin Zone Point: 375 == == Optimizing Brillouin Zone Point: 376 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.837105E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.624487E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.165950E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.196278E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 373 pathlength=101.692348 k =< 0.818 0.000 0.273> . =< 1.256 0.000 0.000> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579735E+01 ( 97.410eV) 0.3563061E+01 ( 96.957eV) 0.3362038E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041105E+01 ( 82.753eV) 0.3009192E+01 ( 81.885eV) 0.2972936E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420565E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192393E+00 ( 25.014eV) 0.8457376E+00 ( 23.014eV) 0.8157481E+00 ( 22.198eV) 0.4071915E+00 ( 11.080eV) 0.2781339E+00 ( 7.568eV) 0.1767205E+00 ( 4.809eV) -0.1523609E+00 ( -4.146eV) Brillouin zone point: 374 pathlength=101.840427 k =< 0.909 0.000 0.273> . =< 1.396 0.000 -0.049> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400941E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184924E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973649E+01 ( 53.706eV) 0.1959089E+01 ( 53.310eV) 0.1531576E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291800E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480184E+00 ( 23.076eV) 0.8270149E+00 ( 22.504eV) 0.8021130E+00 ( 21.827eV) 0.4322568E+00 ( 11.762eV) 0.3692758E+00 ( 10.049eV) 0.1972957E+00 ( 5.369eV) -0.1932411E+00 ( -5.258eV) Brillouin zone point: 375 pathlength=103.376934 k =< 0.000 0.091 0.273> . =< -0.070 0.121 0.395> orbital energies: 0.3698493E+01 ( 100.642eV) 0.3655685E+01 ( 99.477eV) 0.3553186E+01 ( 96.688eV) 0.3445199E+01 ( 93.749eV) 0.3390147E+01 ( 92.251eV) 0.3325164E+01 ( 90.483eV) 0.3260463E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227258E+01 ( 60.607eV) 0.2177264E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974234E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407060E+00 ( 22.877eV) 0.8404799E+00 ( 22.871eV) 0.7519989E+00 ( 20.463eV) 0.4327988E+00 ( 11.777eV) 0.4021480E+00 ( 10.943eV) 0.2712437E+00 ( 7.381eV) -0.2265352E+00 ( -6.164eV) Brillouin zone point: 376 pathlength=103.525013 k =< 0.091 0.091 0.273> . =< 0.070 0.121 0.346> orbital energies: 0.3827791E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547583E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313712E+01 ( 90.171eV) 0.3299084E+01 ( 89.773eV) 0.3169638E+01 ( 86.251eV) 0.3143042E+01 ( 85.527eV) 0.3063046E+01 ( 83.350eV) 0.2738916E+01 ( 74.530eV) 0.2718672E+01 ( 73.979eV) 0.2203492E+01 ( 59.961eV) 0.2159122E+01 ( 58.753eV) 0.2132968E+01 ( 58.041eV) 0.2092231E+01 ( 56.933eV) 0.1980448E+01 ( 53.891eV) 0.1771437E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282137E+01 ( 34.889eV) 0.1279288E+01 ( 34.811eV) 0.1030759E+01 ( 28.049eV) 0.8166494E+00 ( 22.222eV) 0.8134096E+00 ( 22.134eV) 0.7672228E+00 ( 20.877eV) 0.4631514E+00 ( 12.603eV) 0.3903555E+00 ( 10.622eV) 0.3089112E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 377 == == Optimizing Brillouin Zone Point: 378 == == Optimizing Brillouin Zone Point: 379 == == Optimizing Brillouin Zone Point: 380 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.204786E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.193738E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.121588E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108538E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 377 pathlength=103.673092 k =< 0.182 0.091 0.273> . =< 0.209 0.121 0.296> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684623E+01 ( 100.264eV) 0.3471823E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268962E+01 ( 88.954eV) 0.3183363E+01 ( 86.624eV) 0.3182860E+01 ( 86.611eV) 0.2959544E+01 ( 80.534eV) 0.2781196E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220729E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137945E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664891E+01 ( 45.304eV) 0.1663693E+01 ( 45.272eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430188E+00 ( 22.940eV) 0.7280596E+00 ( 19.812eV) 0.4433009E+00 ( 12.063eV) 0.3630822E+00 ( 9.880eV) 0.3372589E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 378 pathlength=103.821171 k =< 0.273 0.091 0.273> . =< 0.349 0.121 0.247> orbital energies: 0.3814494E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649653E+01 ( 99.313eV) 0.3435401E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271881E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145612E+01 ( 85.597eV) 0.3083097E+01 ( 83.896eV) 0.2940260E+01 ( 80.009eV) 0.2828740E+01 ( 76.975eV) 0.2563075E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210003E+01 ( 60.138eV) 0.2077552E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893559E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625127E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317070E+01 ( 35.840eV) 0.1258294E+01 ( 34.240eV) 0.9327514E+00 ( 25.382eV) 0.9026001E+00 ( 24.561eV) 0.9016052E+00 ( 24.534eV) 0.6974325E+00 ( 18.978eV) 0.3878508E+00 ( 10.554eV) 0.3658254E+00 ( 9.955eV) 0.3103611E+00 ( 8.445eV) -0.2180533E+00 ( -5.934eV) Brillouin zone point: 379 pathlength=103.969251 k =< 0.364 0.091 0.273> . =< 0.489 0.121 0.197> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551011E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485410E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201176E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998010E+01 ( 81.581eV) 0.2947671E+01 ( 80.211eV) 0.2912536E+01 ( 79.255eV) 0.2790797E+01 ( 75.942eV) 0.2495613E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196460E+01 ( 59.769eV) 0.2053454E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763777E+01 ( 47.995eV) 0.1751961E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626727E+00 ( 26.196eV) 0.9275292E+00 ( 25.240eV) 0.8926711E+00 ( 24.291eV) 0.7125654E+00 ( 19.390eV) 0.3635951E+00 ( 9.894eV) 0.3051919E+00 ( 8.305eV) 0.2684749E+00 ( 7.306eV) -0.1819209E+00 ( -4.950eV) Brillouin zone point: 380 pathlength=104.117330 k =< 0.455 0.091 0.273> . =< 0.628 0.121 0.148> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388702E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958098E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595664E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700312E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357471E+00 ( 25.463eV) 0.8928298E+00 ( 24.295eV) 0.7510069E+00 ( 20.436eV) 0.3331640E+00 ( 9.066eV) 0.2762735E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304453E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 381 == == Optimizing Brillouin Zone Point: 382 == == Optimizing Brillouin Zone Point: 383 == == Optimizing Brillouin Zone Point: 384 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.113564E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.912856E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.922054E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.805670E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 381 pathlength=104.265409 k =< 0.545 0.091 0.273> . =< 0.768 0.121 0.099> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363496E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647656E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708517E+00 ( 26.418eV) 0.9080324E+00 ( 24.709eV) 0.7751683E+00 ( 21.094eV) 0.3154690E+00 ( 8.584eV) 0.2588739E+00 ( 7.044eV) 0.9538096E-01 ( 2.595eV) -0.6747189E-01 ( -1.836eV) Brillouin zone point: 382 pathlength=104.413488 k =< 0.636 0.091 0.273> . =< 0.907 0.121 0.049> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841088E+01 ( 77.311eV) 0.2811391E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597775E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638826E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936546E+00 ( 24.318eV) 0.7933569E+00 ( 21.589eV) 0.3232387E+00 ( 8.796eV) 0.2409978E+00 ( 6.558eV) 0.5429488E-01 ( 1.477eV) -0.3281597E-01 ( -0.893eV) Brillouin zone point: 383 pathlength=104.561567 k =< 0.727 0.091 0.273> . =< 1.047 0.121 0.000> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507686E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951960E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542029E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922747E+00 ( 27.001eV) 0.8635422E+00 ( 23.498eV) 0.8170783E+00 ( 22.234eV) 0.3490109E+00 ( 9.497eV) 0.2317165E+00 ( 6.305eV) 0.1265177E+00 ( 3.443eV) -0.8968487E-01 ( -2.440eV) Brillouin zone point: 384 pathlength=104.709646 k =< 0.818 0.091 0.273> . =< 1.187 0.121 -0.049> orbital energies: 0.3632769E+01 ( 98.853eV) 0.3585214E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462422E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150913E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622622E+01 ( 71.366eV) 0.2568892E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144091E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773038E+00 ( 26.594eV) 0.9670307E+00 ( 26.314eV) 0.8447387E+00 ( 22.987eV) 0.8129451E+00 ( 22.122eV) 0.3835557E+00 ( 10.437eV) 0.2479710E+00 ( 6.748eV) 0.2099896E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 385 == == Optimizing Brillouin Zone Point: 386 == == Optimizing Brillouin Zone Point: 387 == == Optimizing Brillouin Zone Point: 388 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.673993E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.188085E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.176250E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.191360E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 385 pathlength=104.857726 k =< 0.909 0.091 0.273> . =< 1.326 0.121 -0.099> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522550E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685712E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301943E+01 ( 35.428eV) 0.1275291E+01 ( 34.703eV) 0.9859085E+00 ( 26.828eV) 0.9004629E+00 ( 24.503eV) 0.8574540E+00 ( 23.333eV) 0.7649927E+00 ( 20.817eV) 0.4145531E+00 ( 11.281eV) 0.3311289E+00 ( 9.011eV) 0.2412083E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 386 pathlength=106.394233 k =< 0.000 0.182 0.273> . =< -0.140 0.242 0.346> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308814E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145613E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940256E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327553E+00 ( 25.382eV) 0.9026238E+00 ( 24.562eV) 0.9015776E+00 ( 24.533eV) 0.6974313E+00 ( 18.978eV) 0.3878500E+00 ( 10.554eV) 0.3658195E+00 ( 9.955eV) 0.3103664E+00 ( 8.446eV) -0.2180533E+00 ( -5.934eV) Brillouin zone point: 387 pathlength=106.542312 k =< 0.091 0.182 0.273> . =< 0.000 0.242 0.296> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684623E+01 ( 100.265eV) 0.3471824E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268963E+01 ( 88.954eV) 0.3183365E+01 ( 86.624eV) 0.3182856E+01 ( 86.611eV) 0.2959544E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664897E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915410E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430187E+00 ( 22.940eV) 0.7280594E+00 ( 19.812eV) 0.4433007E+00 ( 12.063eV) 0.3630821E+00 ( 9.880eV) 0.3372587E+00 ( 9.177eV) -0.2377447E+00 ( -6.469eV) Brillouin zone point: 388 pathlength=106.690391 k =< 0.182 0.182 0.273> . =< 0.140 0.242 0.247> orbital energies: 0.3827799E+01 ( 104.161eV) 0.3621781E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547580E+01 ( 96.535eV) 0.3352253E+01 ( 91.220eV) 0.3313714E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169634E+01 ( 86.251eV) 0.3143040E+01 ( 85.527eV) 0.3063045E+01 ( 83.350eV) 0.2738917E+01 ( 74.530eV) 0.2718678E+01 ( 73.980eV) 0.2203492E+01 ( 59.961eV) 0.2159118E+01 ( 58.753eV) 0.2132967E+01 ( 58.041eV) 0.2092235E+01 ( 56.933eV) 0.1980448E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370793E+01 ( 37.301eV) 0.1282135E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030755E+01 ( 28.048eV) 0.8166428E+00 ( 22.222eV) 0.8134182E+00 ( 22.134eV) 0.7672226E+00 ( 20.877eV) 0.4631517E+00 ( 12.603eV) 0.3903633E+00 ( 10.622eV) 0.3089046E+00 ( 8.406eV) -0.2405894E+00 ( -6.547eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 389 == == Optimizing Brillouin Zone Point: 390 == == Optimizing Brillouin Zone Point: 391 == == Optimizing Brillouin Zone Point: 392 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.192445E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.104869E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.114389E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.123061E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 389 pathlength=106.838470 k =< 0.273 0.182 0.273> . =< 0.279 0.242 0.197> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553186E+01 ( 96.688eV) 0.3445195E+01 ( 93.749eV) 0.3390139E+01 ( 92.251eV) 0.3325167E+01 ( 90.483eV) 0.3260477E+01 ( 88.723eV) 0.3176891E+01 ( 86.448eV) 0.3080882E+01 ( 83.836eV) 0.3022064E+01 ( 82.235eV) 0.2734770E+01 ( 74.417eV) 0.2689227E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177265E+01 ( 59.247eV) 0.2118138E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974233E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504994E+01 ( 40.953eV) 0.1428121E+01 ( 38.861eV) 0.1290528E+01 ( 35.117eV) 0.1276507E+01 ( 34.736eV) 0.1017555E+01 ( 27.689eV) 0.8407300E+00 ( 22.878eV) 0.8404582E+00 ( 22.870eV) 0.7520006E+00 ( 20.463eV) 0.4328010E+00 ( 11.777eV) 0.4021541E+00 ( 10.943eV) 0.2712383E+00 ( 7.381eV) -0.2265354E+00 ( -6.164eV) Brillouin zone point: 390 pathlength=106.986550 k =< 0.364 0.182 0.273> . =< 0.419 0.242 0.148> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522545E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358833E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965910E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617167E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434356E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859040E+00 ( 26.828eV) 0.9004640E+00 ( 24.503eV) 0.8574549E+00 ( 23.333eV) 0.7649961E+00 ( 20.817eV) 0.4145594E+00 ( 11.281eV) 0.3311304E+00 ( 9.011eV) 0.2412032E+00 ( 6.564eV) -0.1958925E+00 ( -5.331eV) Brillouin zone point: 391 pathlength=107.134629 k =< 0.455 0.182 0.273> . =< 0.558 0.242 0.099> orbital energies: 0.3642364E+01 ( 99.115eV) 0.3585215E+01 ( 97.559eV) 0.3477384E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939440E+01 ( 79.987eV) 0.2805929E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773014E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447386E+00 ( 22.987eV) 0.8129500E+00 ( 22.122eV) 0.3835616E+00 ( 10.437eV) 0.2479698E+00 ( 6.748eV) 0.2099873E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) Brillouin zone point: 392 pathlength=107.282708 k =< 0.545 0.182 0.273> . =< 0.698 0.242 0.049> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006076E+01 ( 81.800eV) 0.2998198E+01 ( 81.586eV) 0.2951963E+01 ( 80.328eV) 0.2839171E+01 ( 77.258eV) 0.2696930E+01 ( 73.388eV) 0.2602928E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337725E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922740E+00 ( 27.001eV) 0.8635470E+00 ( 23.498eV) 0.8170771E+00 ( 22.234eV) 0.3490161E+00 ( 9.497eV) 0.2317128E+00 ( 6.305eV) 0.1265181E+00 ( 3.443eV) -0.8968569E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 393 == == Optimizing Brillouin Zone Point: 394 == == Optimizing Brillouin Zone Point: 395 == == Optimizing Brillouin Zone Point: 396 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.124084E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.103072E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.722746E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.710555E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 393 pathlength=107.430787 k =< 0.636 0.182 0.273> . =< 0.838 0.242 0.000> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597778E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480992E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322633E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056482E+01 ( 55.960eV) 0.1945939E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476278E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008726E+01 ( 27.449eV) 0.8936562E+00 ( 24.318eV) 0.7933561E+00 ( 21.588eV) 0.3232430E+00 ( 8.796eV) 0.2409946E+00 ( 6.558eV) 0.5429547E-01 ( 1.477eV) -0.3281708E-01 ( -0.893eV) Brillouin zone point: 394 pathlength=107.578866 k =< 0.727 0.182 0.273> . =< 0.977 0.242 -0.049> orbital energies: 0.3568049E+01 ( 97.092eV) 0.3505971E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066421E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824974E+01 ( 76.872eV) 0.2684636E+01 ( 73.053eV) 0.2647655E+01 ( 72.047eV) 0.2490606E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114717E+01 ( 57.545eV) 0.2050699E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525853E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708478E+00 ( 26.418eV) 0.9080327E+00 ( 24.709eV) 0.7751672E+00 ( 21.094eV) 0.3154700E+00 ( 8.584eV) 0.2588733E+00 ( 7.044eV) 0.9538016E-01 ( 2.595eV) -0.6747119E-01 ( -1.836eV) Brillouin zone point: 395 pathlength=107.726945 k =< 0.818 0.182 0.273> . =< 1.117 0.242 -0.099> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533146E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958102E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595664E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330817E+01 ( 36.214eV) 0.1301338E+01 ( 35.412eV) 0.1004671E+01 ( 27.339eV) 0.9357451E+00 ( 25.463eV) 0.8928307E+00 ( 24.295eV) 0.7510044E+00 ( 20.436eV) 0.3331610E+00 ( 9.066eV) 0.2762764E+00 ( 7.518eV) 0.1847575E+00 ( 5.028eV) -0.1304447E+00 ( -3.550eV) Brillouin zone point: 396 pathlength=107.875025 k =< 0.909 0.182 0.273> . =< 1.256 0.242 -0.148> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551015E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485407E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091394E+01 ( 84.122eV) 0.2998013E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482546E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763781E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330677E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626719E+00 ( 26.196eV) 0.9275271E+00 ( 25.239eV) 0.8926733E+00 ( 24.291eV) 0.7125629E+00 ( 19.390eV) 0.3635903E+00 ( 9.894eV) 0.3051935E+00 ( 8.305eV) 0.2684768E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 397 == == Optimizing Brillouin Zone Point: 398 == == Optimizing Brillouin Zone Point: 399 == == Optimizing Brillouin Zone Point: 400 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.201935E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.186656E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.177261E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.177954E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 397 pathlength=109.411532 k =< 0.000 0.273 0.273> . =< -0.209 0.363 0.296> orbital energies: 0.3851913E+01 ( 104.817eV) 0.3597392E+01 ( 97.891eV) 0.3597382E+01 ( 97.891eV) 0.3484106E+01 ( 94.808eV) 0.3217482E+01 ( 87.553eV) 0.3091409E+01 ( 84.122eV) 0.3054496E+01 ( 83.118eV) 0.3054486E+01 ( 83.117eV) 0.3053979E+01 ( 83.104eV) 0.2930698E+01 ( 79.749eV) 0.2930691E+01 ( 79.749eV) 0.2482197E+01 ( 67.545eV) 0.2418459E+01 ( 65.810eV) 0.2213487E+01 ( 60.233eV) 0.2012025E+01 ( 54.750eV) 0.2012020E+01 ( 54.750eV) 0.1864960E+01 ( 50.749eV) 0.1755536E+01 ( 47.771eV) 0.1755534E+01 ( 47.771eV) 0.1625810E+01 ( 44.241eV) 0.1347211E+01 ( 36.660eV) 0.1269401E+01 ( 34.542eV) 0.9623796E+00 ( 26.188eV) 0.9623702E+00 ( 26.188eV) 0.8617541E+00 ( 23.450eV) 0.6673541E+00 ( 18.160eV) 0.3345838E+00 ( 9.105eV) 0.3345783E+00 ( 9.104eV) 0.3119352E+00 ( 8.488eV) -0.1928796E+00 ( -5.249eV) Brillouin zone point: 398 pathlength=109.559611 k =< 0.091 0.273 0.273> . =< -0.070 0.363 0.247> orbital energies: 0.3814493E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649653E+01 ( 99.313eV) 0.3435401E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271881E+01 ( 89.033eV) 0.3172827E+01 ( 86.338eV) 0.3145613E+01 ( 85.597eV) 0.3083097E+01 ( 83.896eV) 0.2940261E+01 ( 80.009eV) 0.2828740E+01 ( 76.975eV) 0.2563075E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210003E+01 ( 60.138eV) 0.2077552E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893559E+01 ( 51.527eV) 0.1774899E+01 ( 48.298eV) 0.1625127E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317070E+01 ( 35.840eV) 0.1258294E+01 ( 34.240eV) 0.9327536E+00 ( 25.382eV) 0.9026324E+00 ( 24.562eV) 0.9015707E+00 ( 24.533eV) 0.6974323E+00 ( 18.978eV) 0.3878515E+00 ( 10.554eV) 0.3658251E+00 ( 9.955eV) 0.3103603E+00 ( 8.445eV) -0.2180534E+00 ( -5.934eV) Brillouin zone point: 399 pathlength=109.707690 k =< 0.182 0.273 0.273> . =< 0.070 0.363 0.197> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553186E+01 ( 96.688eV) 0.3445195E+01 ( 93.749eV) 0.3390139E+01 ( 92.251eV) 0.3325166E+01 ( 90.483eV) 0.3260478E+01 ( 88.723eV) 0.3176890E+01 ( 86.448eV) 0.3080882E+01 ( 83.836eV) 0.3022063E+01 ( 82.235eV) 0.2734770E+01 ( 74.417eV) 0.2689227E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177266E+01 ( 59.247eV) 0.2118139E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974234E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504995E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290528E+01 ( 35.117eV) 0.1276506E+01 ( 34.736eV) 0.1017555E+01 ( 27.689eV) 0.8407364E+00 ( 22.878eV) 0.8404520E+00 ( 22.870eV) 0.7520005E+00 ( 20.463eV) 0.4328011E+00 ( 11.777eV) 0.4021538E+00 ( 10.943eV) 0.2712380E+00 ( 7.381eV) -0.2265354E+00 ( -6.164eV) Brillouin zone point: 400 pathlength=109.855769 k =< 0.273 0.273 0.273> . =< 0.209 0.363 0.148> orbital energies: 0.3548602E+01 ( 96.563eV) 0.3548601E+01 ( 96.563eV) 0.3537105E+01 ( 96.250eV) 0.3423691E+01 ( 93.164eV) 0.3372003E+01 ( 91.758eV) 0.3317890E+01 ( 90.285eV) 0.3317890E+01 ( 90.285eV) 0.3125899E+01 ( 85.061eV) 0.3125899E+01 ( 85.061eV) 0.3031178E+01 ( 82.483eV) 0.2718612E+01 ( 73.978eV) 0.2718612E+01 ( 73.978eV) 0.2216188E+01 ( 60.306eV) 0.2129126E+01 ( 57.937eV) 0.2076628E+01 ( 56.508eV) 0.2076628E+01 ( 56.508eV) 0.2009929E+01 ( 54.693eV) 0.2009929E+01 ( 54.693eV) 0.1455418E+01 ( 39.604eV) 0.1344779E+01 ( 36.594eV) 0.1344779E+01 ( 36.594eV) 0.1280392E+01 ( 34.842eV) 0.1060426E+01 ( 28.856eV) 0.8180572E+00 ( 22.261eV) 0.8000576E+00 ( 21.771eV) 0.8000569E+00 ( 21.771eV) 0.4301954E+00 ( 11.706eV) 0.4301951E+00 ( 11.706eV) 0.2299390E+00 ( 6.257eV) -0.2181932E+00 ( -5.937eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 401 == == Optimizing Brillouin Zone Point: 402 == == Optimizing Brillouin Zone Point: 403 == == Optimizing Brillouin Zone Point: 404 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.979298E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.102624E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.114053E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.134292E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 401 pathlength=110.003848 k =< 0.364 0.273 0.273> . =< 0.349 0.363 0.099> orbital energies: 0.3757481E+01 ( 102.247eV) 0.3617968E+01 ( 98.451eV) 0.3502298E+01 ( 95.303eV) 0.3416038E+01 ( 92.956eV) 0.3400936E+01 ( 92.545eV) 0.3273659E+01 ( 89.082eV) 0.3152100E+01 ( 85.774eV) 0.3107571E+01 ( 84.562eV) 0.3068938E+01 ( 83.511eV) 0.2942478E+01 ( 80.070eV) 0.2677965E+01 ( 72.872eV) 0.2672848E+01 ( 72.732eV) 0.2332284E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130771E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959085E+01 ( 53.310eV) 0.1531572E+01 ( 41.677eV) 0.1397531E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288307E+01 ( 35.057eV) 0.1049243E+01 ( 28.552eV) 0.8480173E+00 ( 23.076eV) 0.8270162E+00 ( 22.504eV) 0.8021194E+00 ( 21.827eV) 0.4322638E+00 ( 11.763eV) 0.3692775E+00 ( 10.049eV) 0.1972911E+00 ( 5.369eV) -0.1932415E+00 ( -5.258eV) Brillouin zone point: 402 pathlength=110.151928 k =< 0.455 0.273 0.273> . =< 0.489 0.363 0.049> orbital energies: 0.3627122E+01 ( 98.700eV) 0.3579733E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362033E+01 ( 91.486eV) 0.3234146E+01 ( 88.006eV) 0.3189738E+01 ( 86.798eV) 0.3041111E+01 ( 82.753eV) 0.3009195E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615859E+01 ( 71.182eV) 0.2580281E+01 ( 70.214eV) 0.2492520E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122688E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988676E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672870E+01 ( 45.521eV) 0.1420559E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270485E+01 ( 34.572eV) 0.1034268E+01 ( 28.144eV) 0.9192405E+00 ( 25.014eV) 0.8457449E+00 ( 23.014eV) 0.8157475E+00 ( 22.198eV) 0.4071977E+00 ( 11.081eV) 0.2781349E+00 ( 7.568eV) 0.1767164E+00 ( 4.809eV) -0.1523615E+00 ( -4.146eV) Brillouin zone point: 403 pathlength=110.300007 k =< 0.545 0.273 0.273> . =< 0.628 0.363 0.000> orbital energies: 0.3862957E+01 ( 105.117eV) 0.3495933E+01 ( 95.130eV) 0.3394912E+01 ( 92.381eV) 0.3361807E+01 ( 91.480eV) 0.3134170E+01 ( 85.286eV) 0.3053144E+01 ( 83.081eV) 0.2952432E+01 ( 80.340eV) 0.2939085E+01 ( 79.977eV) 0.2837647E+01 ( 77.217eV) 0.2703955E+01 ( 73.579eV) 0.2638200E+01 ( 71.790eV) 0.2594348E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424121E+01 ( 65.964eV) 0.2120560E+01 ( 57.704eV) 0.2107321E+01 ( 57.344eV) 0.2073045E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744669E+01 ( 47.475eV) 0.1440538E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197894E+01 ( 32.597eV) 0.1035836E+01 ( 28.187eV) 0.9995907E+00 ( 27.200eV) 0.9054237E+00 ( 24.638eV) 0.7856052E+00 ( 21.378eV) 0.3717094E+00 ( 10.115eV) 0.1960317E+00 ( 5.334eV) 0.1561314E+00 ( 4.249eV) -0.9730010E-01 ( -2.648eV) Brillouin zone point: 404 pathlength=110.448086 k =< 0.636 0.273 0.273> . =< 0.768 0.363 -0.049> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396534E+01 ( 92.425eV) 0.3227366E+01 ( 87.822eV) 0.3082292E+01 ( 83.874eV) 0.3073874E+01 ( 83.645eV) 0.2915509E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778647E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620437E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497001E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275128E+01 ( 61.910eV) 0.2133810E+01 ( 58.064eV) 0.2000990E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720839E+01 ( 46.827eV) 0.1437943E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150590E+01 ( 31.309eV) 0.1050827E+01 ( 28.595eV) 0.1020495E+01 ( 27.769eV) 0.9575319E+00 ( 26.056eV) 0.7551906E+00 ( 20.550eV) 0.3395226E+00 ( 9.239eV) 0.1928137E+00 ( 5.247eV) 0.8371340E-01 ( 2.278eV) -0.3527264E-01 ( -0.960eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 405 == == Optimizing Brillouin Zone Point: 406 == == Optimizing Brillouin Zone Point: 407 == == Optimizing Brillouin Zone Point: 408 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.104014E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.920712E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.941051E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.183773E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 3.779762121469213E-009 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 405 pathlength=110.596165 k =< 0.727 0.273 0.273> . =< 0.907 0.363 -0.099> orbital energies: 0.3517458E+01 ( 95.716eV) 0.3469514E+01 ( 94.411eV) 0.3341923E+01 ( 90.939eV) 0.3281076E+01 ( 89.283eV) 0.3163125E+01 ( 86.074eV) 0.3127898E+01 ( 85.115eV) 0.3030428E+01 ( 82.463eV) 0.2823258E+01 ( 76.825eV) 0.2754390E+01 ( 74.951eV) 0.2740887E+01 ( 74.584eV) 0.2595230E+01 ( 70.620eV) 0.2506857E+01 ( 68.216eV) 0.2377044E+01 ( 64.683eV) 0.2356975E+01 ( 64.137eV) 0.2315877E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065187E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409592E+01 ( 38.357eV) 0.1230119E+01 ( 33.474eV) 0.1026815E+01 ( 27.941eV) 0.9930407E+00 ( 27.022eV) 0.9481802E+00 ( 25.801eV) 0.7324387E+00 ( 19.931eV) 0.3175484E+00 ( 8.641eV) 0.2184171E+00 ( 5.943eV) 0.7870611E-01 ( 2.142eV) -0.3316485E-01 ( -0.902eV) Brillouin zone point: 406 pathlength=110.744244 k =< 0.818 0.273 0.273> . =< 1.047 0.363 -0.148> orbital energies: 0.3595611E+01 ( 97.842eV) 0.3593605E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018720E+01 ( 82.144eV) 0.3015052E+01 ( 82.044eV) 0.2950955E+01 ( 80.300eV) 0.2803424E+01 ( 76.286eV) 0.2754514E+01 ( 74.955eV) 0.2709453E+01 ( 73.729eV) 0.2529413E+01 ( 68.829eV) 0.2351044E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198191E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008013E+01 ( 54.641eV) 0.1844774E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596203E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304695E+01 ( 35.503eV) 0.1020628E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8606003E+00 ( 23.418eV) 0.7133557E+00 ( 19.412eV) 0.3089346E+00 ( 8.407eV) 0.2585198E+00 ( 7.035eV) 0.1561567E+00 ( 4.249eV) -0.9582081E-01 ( -2.607eV) Brillouin zone point: 407 pathlength=110.892323 k =< 0.909 0.273 0.273> . =< 1.187 0.363 -0.197> orbital energies: 0.3839372E+01 ( 104.475eV) 0.3560157E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422382E+01 ( 93.128eV) 0.3332982E+01 ( 90.696eV) 0.3033505E+01 ( 82.547eV) 0.2994739E+01 ( 81.492eV) 0.2988861E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810466E+01 ( 76.477eV) 0.2611166E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213728E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964838E+01 ( 53.466eV) 0.1958783E+01 ( 53.302eV) 0.1851771E+01 ( 50.390eV) 0.1739058E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356388E+01 ( 36.909eV) 0.1302593E+01 ( 35.446eV) 0.1002128E+01 ( 27.269eV) 0.1000988E+01 ( 27.238eV) 0.8304302E+00 ( 22.597eV) 0.6834490E+00 ( 18.598eV) 0.3147915E+00 ( 8.566eV) 0.3040128E+00 ( 8.273eV) 0.2393768E+00 ( 6.514eV) -0.1516041E+00 ( -4.125eV) Brillouin zone point: 408 pathlength=112.428831 k =< 0.000 0.364 0.273> . =< -0.279 0.484 0.247> orbital energies: 0.3816578E+01 ( 103.855eV) 0.3560159E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422385E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033511E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988861E+01 ( 81.332eV) 0.2892712E+01 ( 78.715eV) 0.2873474E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349508E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851766E+01 ( 50.390eV) 0.1739059E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002096E+01 ( 27.269eV) 0.1001021E+01 ( 27.239eV) 0.8304302E+00 ( 22.597eV) 0.6834500E+00 ( 18.598eV) 0.3147863E+00 ( 8.566eV) 0.3040190E+00 ( 8.273eV) 0.2393759E+00 ( 6.514eV) -0.1516043E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 409 == == Optimizing Brillouin Zone Point: 410 == == Optimizing Brillouin Zone Point: 411 == == Optimizing Brillouin Zone Point: 412 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.176922E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.179685E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.187401E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.101157E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 409 pathlength=112.576910 k =< 0.091 0.364 0.273> . =< -0.140 0.484 0.197> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551010E+01 ( 96.629eV) 0.3507896E+01 ( 95.455eV) 0.3485411E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201176E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998010E+01 ( 81.581eV) 0.2947671E+01 ( 80.211eV) 0.2912534E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495613E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196460E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626727E+00 ( 26.196eV) 0.9275294E+00 ( 25.240eV) 0.8926710E+00 ( 24.291eV) 0.7125654E+00 ( 19.390eV) 0.3635958E+00 ( 9.894eV) 0.3051926E+00 ( 8.305eV) 0.2684735E+00 ( 7.306eV) -0.1819209E+00 ( -4.950eV) Brillouin zone point: 410 pathlength=112.724989 k =< 0.182 0.364 0.273> . =< 0.000 0.484 0.148> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522544E+01 ( 95.854eV) 0.3458480E+01 ( 94.111eV) 0.3358834E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120029E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434356E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859044E+00 ( 26.828eV) 0.9004641E+00 ( 24.503eV) 0.8574553E+00 ( 23.333eV) 0.7649959E+00 ( 20.817eV) 0.4145598E+00 ( 11.281eV) 0.3311304E+00 ( 9.011eV) 0.2412032E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) Brillouin zone point: 411 pathlength=112.873068 k =< 0.273 0.364 0.273> . =< 0.140 0.484 0.099> orbital energies: 0.3617967E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502298E+01 ( 95.303eV) 0.3416038E+01 ( 92.956eV) 0.3400937E+01 ( 92.545eV) 0.3273659E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107571E+01 ( 84.562eV) 0.3068937E+01 ( 83.511eV) 0.2942478E+01 ( 80.070eV) 0.2677965E+01 ( 72.872eV) 0.2672848E+01 ( 72.732eV) 0.2332284E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973656E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531572E+01 ( 41.677eV) 0.1397530E+01 ( 38.029eV) 0.1291781E+01 ( 35.151eV) 0.1288324E+01 ( 35.057eV) 0.1049243E+01 ( 28.552eV) 0.8480167E+00 ( 23.076eV) 0.8270170E+00 ( 22.504eV) 0.8021196E+00 ( 21.827eV) 0.4322639E+00 ( 11.763eV) 0.3692776E+00 ( 10.049eV) 0.1972909E+00 ( 5.369eV) -0.1932416E+00 ( -5.258eV) Brillouin zone point: 412 pathlength=113.021147 k =< 0.364 0.364 0.273> . =< 0.279 0.484 0.049> orbital energies: 0.3615913E+01 ( 98.395eV) 0.3554679E+01 ( 96.728eV) 0.3494344E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318663E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164235E+01 ( 86.104eV) 0.3034041E+01 ( 82.561eV) 0.3021375E+01 ( 82.216eV) 0.2863457E+01 ( 77.919eV) 0.2680608E+01 ( 72.944eV) 0.2667179E+01 ( 72.578eV) 0.2428079E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106488E+01 ( 57.321eV) 0.2080940E+01 ( 56.626eV) 0.2044358E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487805E+01 ( 40.486eV) 0.1453487E+01 ( 39.552eV) 0.1323526E+01 ( 36.015eV) 0.1291012E+01 ( 35.131eV) 0.1039762E+01 ( 28.294eV) 0.8597614E+00 ( 23.395eV) 0.8552658E+00 ( 23.273eV) 0.7807148E+00 ( 21.244eV) 0.4027457E+00 ( 10.959eV) 0.3850144E+00 ( 10.477eV) 0.1607496E+00 ( 4.374eV) -0.1740891E+00 ( -4.737eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 413 == == Optimizing Brillouin Zone Point: 414 == == Optimizing Brillouin Zone Point: 415 == == Optimizing Brillouin Zone Point: 416 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.105931E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.125801E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.120581E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.103311E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 413 pathlength=113.169227 k =< 0.455 0.364 0.273> . =< 0.419 0.484 0.000> orbital energies: 0.3589475E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020243E+01 ( 27.762eV) 0.9249475E+00 ( 25.169eV) 0.8532655E+00 ( 23.219eV) 0.7952169E+00 ( 21.639eV) 0.3834295E+00 ( 10.434eV) 0.3191839E+00 ( 8.686eV) 0.1368720E+00 ( 3.725eV) -0.1390698E+00 ( -3.784eV) Brillouin zone point: 414 pathlength=113.317306 k =< 0.545 0.364 0.273> . =< 0.558 0.484 -0.049> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424594E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180853E+01 ( 59.345eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214797E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922785E+00 ( 27.001eV) 0.8635476E+00 ( 23.499eV) 0.8170788E+00 ( 22.234eV) 0.3490163E+00 ( 9.497eV) 0.2317175E+00 ( 6.305eV) 0.1265144E+00 ( 3.443eV) -0.8968553E-01 ( -2.440eV) Brillouin zone point: 415 pathlength=113.465385 k =< 0.636 0.364 0.273> . =< 0.698 0.484 -0.099> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186631E+01 ( 86.713eV) 0.3074252E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999581E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528048E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214780E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044973E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039015E+01 ( 28.273eV) 0.1023656E+01 ( 27.855eV) 0.9350448E+00 ( 25.444eV) 0.7872025E+00 ( 21.421eV) 0.3123981E+00 ( 8.501eV) 0.1646356E+00 ( 4.480eV) 0.1132929E+00 ( 3.083eV) -0.3024891E-01 ( -0.823eV) Brillouin zone point: 416 pathlength=113.613464 k =< 0.727 0.364 0.273> . =< 0.838 0.484 -0.148> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482506E+01 ( 94.765eV) 0.3434972E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024122E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767884E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418596E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889838E+00 ( 26.912eV) 0.9376005E+00 ( 25.514eV) 0.7623227E+00 ( 20.744eV) 0.2854245E+00 ( 7.767eV) 0.1755512E+00 ( 4.777eV) 0.7781749E-01 ( 2.118eV) 0.6233402E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 417 == == Optimizing Brillouin Zone Point: 418 == == Optimizing Brillouin Zone Point: 419 == == Optimizing Brillouin Zone Point: 420 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.842248E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.598859E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.190225E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.172304E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 417 pathlength=113.761543 k =< 0.818 0.364 0.273> . =< 0.977 0.484 -0.197> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596425E+01 ( 97.864eV) 0.3428707E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018833E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549400E+01 ( 69.373eV) 0.2425680E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141779E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716564E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007654E+01 ( 27.420eV) 0.8416471E+00 ( 22.903eV) 0.7424673E+00 ( 20.204eV) 0.2744097E+00 ( 7.467eV) 0.2176668E+00 ( 5.923eV) 0.1299355E+00 ( 3.536eV) -0.4717948E-01 ( -1.284eV) Brillouin zone point: 418 pathlength=113.909622 k =< 0.909 0.364 0.273> . =< 1.117 0.484 -0.247> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370928E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024002E+01 ( 82.288eV) 0.3011263E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803107E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293309E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026033E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347284E+01 ( 36.662eV) 0.1329529E+01 ( 36.179eV) 0.1059827E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051286E+00 ( 21.909eV) 0.7058401E+00 ( 19.207eV) 0.2885895E+00 ( 7.853eV) 0.2644990E+00 ( 7.197eV) 0.1910714E+00 ( 5.199eV) -0.1058520E+00 ( -2.880eV) Brillouin zone point: 419 pathlength=115.446130 k =< 0.000 0.455 0.273> . =< -0.349 0.605 0.197> orbital energies: 0.3595542E+01 ( 97.840eV) 0.3593673E+01 ( 97.790eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105267E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606020E+00 ( 23.418eV) 0.7133569E+00 ( 19.412eV) 0.3089290E+00 ( 8.406eV) 0.2585254E+00 ( 7.035eV) 0.1561557E+00 ( 4.249eV) -0.9582138E-01 ( -2.607eV) Brillouin zone point: 420 pathlength=115.594209 k =< 0.091 0.455 0.273> . =< -0.209 0.605 0.148> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533151E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388701E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972855E+01 ( 80.896eV) 0.2958097E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712717E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357475E+00 ( 25.463eV) 0.8928298E+00 ( 24.295eV) 0.7510070E+00 ( 20.436eV) 0.3331642E+00 ( 9.066eV) 0.2762738E+00 ( 7.518eV) 0.1847575E+00 ( 5.028eV) -0.1304451E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 421 == == Optimizing Brillouin Zone Point: 422 == == Optimizing Brillouin Zone Point: 423 == == Optimizing Brillouin Zone Point: 424 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.177647E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.187050E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.921947E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108754E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 421 pathlength=115.742288 k =< 0.182 0.455 0.273> . =< -0.070 0.605 0.099> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585217E+01 ( 97.559eV) 0.3477385E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773015E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447389E+00 ( 22.987eV) 0.8129499E+00 ( 22.122eV) 0.3835618E+00 ( 10.437eV) 0.2479699E+00 ( 6.748eV) 0.2099870E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) Brillouin zone point: 422 pathlength=115.890367 k =< 0.273 0.455 0.273> . =< 0.070 0.605 0.049> orbital energies: 0.3627124E+01 ( 98.700eV) 0.3579731E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362033E+01 ( 91.486eV) 0.3234146E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041111E+01 ( 82.753eV) 0.3009195E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831850E+01 ( 77.059eV) 0.2615859E+01 ( 71.182eV) 0.2580280E+01 ( 70.214eV) 0.2492521E+01 ( 67.825eV) 0.2358042E+01 ( 64.166eV) 0.2122688E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988677E+01 ( 54.115eV) 0.1875960E+01 ( 51.048eV) 0.1672870E+01 ( 45.521eV) 0.1420558E+01 ( 38.656eV) 0.1274735E+01 ( 34.688eV) 0.1270497E+01 ( 34.572eV) 0.1034268E+01 ( 28.144eV) 0.9192404E+00 ( 25.014eV) 0.8457448E+00 ( 23.014eV) 0.8157480E+00 ( 22.198eV) 0.4071980E+00 ( 11.081eV) 0.2781350E+00 ( 7.568eV) 0.1767164E+00 ( 4.809eV) -0.1523614E+00 ( -4.146eV) Brillouin zone point: 423 pathlength=116.038446 k =< 0.364 0.455 0.273> . =< 0.209 0.605 0.000> orbital energies: 0.3589475E+01 ( 97.675eV) 0.3562202E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996583E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068586E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020243E+01 ( 27.762eV) 0.9249472E+00 ( 25.169eV) 0.8532649E+00 ( 23.219eV) 0.7952181E+00 ( 21.639eV) 0.3834299E+00 ( 10.434eV) 0.3191835E+00 ( 8.685eV) 0.1368724E+00 ( 3.725eV) -0.1390697E+00 ( -3.784eV) Brillouin zone point: 424 pathlength=116.186525 k =< 0.455 0.455 0.273> . =< 0.349 0.605 -0.049> orbital energies: 0.3536016E+01 ( 96.221eV) 0.3494574E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380627E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015984E+01 ( 82.070eV) 0.2961045E+01 ( 80.575eV) 0.2847516E+01 ( 77.485eV) 0.2759192E+01 ( 75.082eV) 0.2677932E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541016E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092804E+01 ( 56.949eV) 0.2076919E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567974E+01 ( 42.667eV) 0.1535367E+01 ( 41.780eV) 0.1368959E+01 ( 37.252eV) 0.1279843E+01 ( 34.827eV) 0.9849764E+00 ( 26.803eV) 0.9388822E+00 ( 25.548eV) 0.9241896E+00 ( 25.149eV) 0.7543845E+00 ( 20.528eV) 0.3444790E+00 ( 9.374eV) 0.3203754E+00 ( 8.718eV) 0.1088631E+00 ( 2.962eV) -0.1102277E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 425 == == Optimizing Brillouin Zone Point: 426 == == Optimizing Brillouin Zone Point: 427 == == Optimizing Brillouin Zone Point: 428 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.114291E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.118390E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.106686E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.866595E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 425 pathlength=116.334605 k =< 0.545 0.455 0.273> . =< 0.489 0.605 -0.099> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505968E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490611E+01 ( 67.774eV) 0.2470634E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114720E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525851E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238171E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708491E+00 ( 26.418eV) 0.9080331E+00 ( 24.709eV) 0.7751708E+00 ( 21.094eV) 0.3154713E+00 ( 8.584eV) 0.2588777E+00 ( 7.044eV) 0.9537660E-01 ( 2.595eV) -0.6747168E-01 ( -1.836eV) Brillouin zone point: 426 pathlength=116.482684 k =< 0.636 0.455 0.273> . =< 0.628 0.605 -0.148> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334772E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521490E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995672E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047586E+01 ( 28.506eV) 0.9752315E+00 ( 26.538eV) 0.8851533E+00 ( 24.086eV) 0.8412972E+00 ( 22.893eV) 0.2675890E+00 ( 7.282eV) 0.1959034E+00 ( 5.331eV) 0.9417597E-01 ( 2.563eV) -0.1472752E-01 ( -0.401eV) Brillouin zone point: 427 pathlength=116.630763 k =< 0.727 0.455 0.273> . =< 0.768 0.605 -0.197> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917804E+00 ( 26.988eV) 0.9774637E+00 ( 26.598eV) 0.9252890E+00 ( 25.179eV) 0.8453630E+00 ( 23.004eV) 0.2289214E+00 ( 6.229eV) 0.1696837E+00 ( 4.617eV) 0.7961129E-01 ( 2.166eV) 0.3651197E-01 ( 0.994eV) Brillouin zone point: 428 pathlength=116.778842 k =< 0.818 0.455 0.273> . =< 0.907 0.605 -0.247> orbital energies: 0.3729589E+01 ( 101.488eV) 0.3479397E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991957E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570168E+01 ( 69.938eV) 0.2447632E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339146E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938021E+00 ( 27.043eV) 0.8451284E+00 ( 22.997eV) 0.8211502E+00 ( 22.345eV) 0.2231002E+00 ( 6.071eV) 0.1984527E+00 ( 5.400eV) 0.9540691E-01 ( 2.596eV) 0.1101596E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 429 == == Optimizing Brillouin Zone Point: 430 == == Optimizing Brillouin Zone Point: 431 == == Optimizing Brillouin Zone Point: 432 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.638528E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.190972E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.180355E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.191849E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 429 pathlength=116.926921 k =< 0.909 0.455 0.273> . =< 1.047 0.605 -0.296> orbital energies: 0.3617068E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779753E+01 ( 75.642eV) 0.2714900E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425676E+01 ( 66.007eV) 0.2414367E+01 ( 65.699eV) 0.2322754E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365507E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416493E+00 ( 22.903eV) 0.7424670E+00 ( 20.204eV) 0.2744048E+00 ( 7.467eV) 0.2176715E+00 ( 5.923eV) 0.1299348E+00 ( 3.536eV) -0.4717952E-01 ( -1.284eV) Brillouin zone point: 430 pathlength=118.463428 k =< 0.000 0.545 0.273> . =< -0.419 0.725 0.148> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127900E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754386E+01 ( 74.951eV) 0.2740886E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377043E+01 ( 64.683eV) 0.2356978E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489651E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026825E+01 ( 27.942eV) 0.9930318E+00 ( 27.022eV) 0.9481845E+00 ( 25.802eV) 0.7324395E+00 ( 19.931eV) 0.3175429E+00 ( 8.641eV) 0.2184211E+00 ( 5.944eV) 0.7870589E-01 ( 2.142eV) -0.3316479E-01 ( -0.902eV) Brillouin zone point: 431 pathlength=118.611508 k =< 0.091 0.545 0.273> . =< -0.279 0.725 0.099> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363496E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647656E+01 ( 72.047eV) 0.2490608E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708517E+00 ( 26.418eV) 0.9080323E+00 ( 24.709eV) 0.7751688E+00 ( 21.094eV) 0.3154692E+00 ( 8.584eV) 0.2588737E+00 ( 7.044eV) 0.9538052E-01 ( 2.595eV) -0.6747159E-01 ( -1.836eV) Brillouin zone point: 432 pathlength=118.759587 k =< 0.182 0.545 0.273> . =< -0.140 0.725 0.049> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507688E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140970E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951964E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696930E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337724E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922741E+00 ( 27.001eV) 0.8635470E+00 ( 23.498eV) 0.8170774E+00 ( 22.234eV) 0.3490163E+00 ( 9.497eV) 0.2317128E+00 ( 6.305eV) 0.1265178E+00 ( 3.443eV) -0.8968561E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 433 == == Optimizing Brillouin Zone Point: 434 == == Optimizing Brillouin Zone Point: 435 == == Optimizing Brillouin Zone Point: 436 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.171540E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.100815E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.963307E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106994E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 433 pathlength=118.907666 k =< 0.273 0.545 0.273> . =< 0.000 0.725 0.000> orbital energies: 0.3690462E+01 ( 100.423eV) 0.3495933E+01 ( 95.130eV) 0.3394912E+01 ( 92.381eV) 0.3361807E+01 ( 91.480eV) 0.3134171E+01 ( 85.286eV) 0.3053143E+01 ( 83.081eV) 0.2952432E+01 ( 80.340eV) 0.2939085E+01 ( 79.977eV) 0.2837647E+01 ( 77.217eV) 0.2703954E+01 ( 73.579eV) 0.2638200E+01 ( 71.790eV) 0.2594349E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424121E+01 ( 65.964eV) 0.2120562E+01 ( 57.704eV) 0.2107319E+01 ( 57.344eV) 0.2073045E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744669E+01 ( 47.475eV) 0.1440538E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197894E+01 ( 32.597eV) 0.1035836E+01 ( 28.187eV) 0.9995906E+00 ( 27.200eV) 0.9054236E+00 ( 24.638eV) 0.7856053E+00 ( 21.378eV) 0.3717095E+00 ( 10.115eV) 0.1960321E+00 ( 5.334eV) 0.1561310E+00 ( 4.249eV) -0.9730039E-01 ( -2.648eV) Brillouin zone point: 434 pathlength=119.055745 k =< 0.364 0.545 0.273> . =< 0.140 0.725 -0.049> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424595E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140970E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998197E+01 ( 81.586eV) 0.2951963E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180853E+01 ( 59.344eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214796E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922782E+00 ( 27.001eV) 0.8635474E+00 ( 23.499eV) 0.8170790E+00 ( 22.234eV) 0.3490164E+00 ( 9.497eV) 0.2317175E+00 ( 6.305eV) 0.1265140E+00 ( 3.443eV) -0.8968570E-01 ( -2.440eV) Brillouin zone point: 435 pathlength=119.203824 k =< 0.455 0.545 0.273> . =< 0.279 0.725 -0.099> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363501E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824971E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490611E+01 ( 67.774eV) 0.2470636E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114721E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525851E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708491E+00 ( 26.418eV) 0.9080333E+00 ( 24.709eV) 0.7751707E+00 ( 21.094eV) 0.3154716E+00 ( 8.584eV) 0.2588773E+00 ( 7.044eV) 0.9537687E-01 ( 2.595eV) -0.6747195E-01 ( -1.836eV) Brillouin zone point: 436 pathlength=119.351903 k =< 0.545 0.545 0.273> . =< 0.419 0.725 -0.148> orbital energies: 0.3517459E+01 ( 95.716eV) 0.3469514E+01 ( 94.411eV) 0.3341920E+01 ( 90.939eV) 0.3281075E+01 ( 89.283eV) 0.3163125E+01 ( 86.074eV) 0.3127903E+01 ( 85.115eV) 0.3030427E+01 ( 82.463eV) 0.2823254E+01 ( 76.825eV) 0.2754391E+01 ( 74.951eV) 0.2740886E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377046E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315877E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065192E+01 ( 56.197eV) 0.1899520E+01 ( 51.689eV) 0.1696071E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409587E+01 ( 38.357eV) 0.1230106E+01 ( 33.473eV) 0.1026824E+01 ( 27.942eV) 0.9930409E+00 ( 27.022eV) 0.9481793E+00 ( 25.801eV) 0.7324408E+00 ( 19.931eV) 0.3175485E+00 ( 8.641eV) 0.2184220E+00 ( 5.944eV) 0.7870235E-01 ( 2.142eV) -0.3316465E-01 ( -0.902eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 437 == == Optimizing Brillouin Zone Point: 438 == == Optimizing Brillouin Zone Point: 439 == == Optimizing Brillouin Zone Point: 440 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.114852E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.889307E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.803651E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.790065E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 437 pathlength=119.499983 k =< 0.636 0.545 0.273> . =< 0.558 0.725 -0.197> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024120E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418593E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512834E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889864E+00 ( 26.912eV) 0.9375996E+00 ( 25.514eV) 0.7623244E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755547E+00 ( 4.777eV) 0.7781339E-01 ( 2.117eV) 0.6234413E-02 ( 0.170eV) Brillouin zone point: 438 pathlength=119.648062 k =< 0.727 0.545 0.273> . =< 0.698 0.725 -0.247> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035456E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664408E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917811E+00 ( 26.988eV) 0.9774632E+00 ( 26.598eV) 0.9252886E+00 ( 25.179eV) 0.8453630E+00 ( 23.004eV) 0.2289215E+00 ( 6.229eV) 0.1696836E+00 ( 4.617eV) 0.7961068E-01 ( 2.166eV) 0.3651212E-01 ( 0.994eV) Brillouin zone point: 439 pathlength=119.796141 k =< 0.818 0.545 0.273> . =< 0.838 0.725 -0.296> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105656E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020761E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232623E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586472E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917848E+00 ( 26.988eV) 0.9774634E+00 ( 26.598eV) 0.9252880E+00 ( 25.179eV) 0.8453609E+00 ( 23.004eV) 0.2289177E+00 ( 6.229eV) 0.1696859E+00 ( 4.617eV) 0.7961178E-01 ( 2.166eV) 0.3651189E-01 ( 0.994eV) Brillouin zone point: 440 pathlength=119.944220 k =< 0.909 0.545 0.273> . =< 0.977 0.725 -0.346> orbital energies: 0.3554160E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084009E+01 ( 83.921eV) 0.3060543E+01 ( 83.282eV) 0.3024119E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321801E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889792E+00 ( 26.912eV) 0.9376035E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854193E+00 ( 7.767eV) 0.1755553E+00 ( 4.777eV) 0.7781649E-01 ( 2.118eV) 0.6233626E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 441 == == Optimizing Brillouin Zone Point: 442 == == Optimizing Brillouin Zone Point: 443 == == Optimizing Brillouin Zone Point: 444 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.186955E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.170995E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.171374E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.168320E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 441 pathlength=121.480727 k =< 0.000 0.636 0.273> . =< -0.489 0.846 0.099> orbital energies: 0.3591152E+01 ( 97.721eV) 0.3453031E+01 ( 93.962eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082289E+01 ( 83.874eV) 0.3073870E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778645E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539355E+01 ( 69.100eV) 0.2497004E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133811E+01 ( 58.064eV) 0.2000992E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050833E+01 ( 28.595eV) 0.1020502E+01 ( 27.770eV) 0.9575234E+00 ( 26.056eV) 0.7551913E+00 ( 20.550eV) 0.3395170E+00 ( 9.239eV) 0.1928170E+00 ( 5.247eV) 0.8371330E-01 ( 2.278eV) -0.3527179E-01 ( -0.960eV) Brillouin zone point: 442 pathlength=121.628807 k =< 0.091 0.636 0.273> . =< -0.349 0.846 0.049> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028283E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841088E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597776E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322638E+01 ( 63.203eV) 0.2091621E+01 ( 56.916eV) 0.2056487E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936547E+00 ( 24.318eV) 0.7933568E+00 ( 21.589eV) 0.3232392E+00 ( 8.796eV) 0.2409976E+00 ( 6.558eV) 0.5429477E-01 ( 1.477eV) -0.3281656E-01 ( -0.893eV) Brillouin zone point: 443 pathlength=121.776886 k =< 0.182 0.636 0.273> . =< -0.209 0.846 0.000> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523832E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056482E+01 ( 55.960eV) 0.1945940E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008726E+01 ( 27.449eV) 0.8936564E+00 ( 24.318eV) 0.7933563E+00 ( 21.588eV) 0.3232432E+00 ( 8.796eV) 0.2409946E+00 ( 6.558eV) 0.5429501E-01 ( 1.477eV) -0.3281682E-01 ( -0.893eV) Brillouin zone point: 444 pathlength=121.924965 k =< 0.273 0.636 0.273> . =< -0.070 0.846 -0.049> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396533E+01 ( 92.425eV) 0.3227366E+01 ( 87.822eV) 0.3082291E+01 ( 83.874eV) 0.3073874E+01 ( 83.645eV) 0.2915509E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620434E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497005E+01 ( 67.948eV) 0.2392236E+01 ( 65.097eV) 0.2275128E+01 ( 61.910eV) 0.2133810E+01 ( 58.064eV) 0.2000990E+01 ( 54.450eV) 0.1997058E+01 ( 54.343eV) 0.1720840E+01 ( 46.827eV) 0.1437943E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150590E+01 ( 31.309eV) 0.1050827E+01 ( 28.595eV) 0.1020495E+01 ( 27.769eV) 0.9575319E+00 ( 26.056eV) 0.7551909E+00 ( 20.550eV) 0.3395228E+00 ( 9.239eV) 0.1928138E+00 ( 5.247eV) 0.8371300E-01 ( 2.278eV) -0.3527245E-01 ( -0.960eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 445 == == Optimizing Brillouin Zone Point: 446 == == Optimizing Brillouin Zone Point: 447 == == Optimizing Brillouin Zone Point: 448 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.881928E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.861965E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.957655E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.827093E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 445 pathlength=122.073044 k =< 0.364 0.636 0.273> . =< 0.070 0.846 -0.099> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999581E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800710E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528048E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214779E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044974E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350443E+00 ( 25.444eV) 0.7872028E+00 ( 21.421eV) 0.3123990E+00 ( 8.501eV) 0.1646353E+00 ( 4.480eV) 0.1132923E+00 ( 3.083eV) -0.3024888E-01 ( -0.823eV) Brillouin zone point: 446 pathlength=122.221123 k =< 0.455 0.636 0.273> . =< 0.209 0.846 -0.148> orbital energies: 0.3571728E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334772E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542465E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692627E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752315E+00 ( 26.538eV) 0.8851538E+00 ( 24.086eV) 0.8412967E+00 ( 22.893eV) 0.2675896E+00 ( 7.282eV) 0.1959032E+00 ( 5.331eV) 0.9417558E-01 ( 2.563eV) -0.1472794E-01 ( -0.401eV) Brillouin zone point: 447 pathlength=122.369202 k =< 0.545 0.636 0.273> . =< 0.349 0.846 -0.197> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243410E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024121E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889866E+00 ( 26.912eV) 0.9376005E+00 ( 25.514eV) 0.7623241E+00 ( 20.744eV) 0.2854245E+00 ( 7.767eV) 0.1755549E+00 ( 4.777eV) 0.7781335E-01 ( 2.117eV) 0.6234246E-02 ( 0.170eV) Brillouin zone point: 448 pathlength=122.517282 k =< 0.636 0.636 0.273> . =< 0.489 0.846 -0.247> orbital energies: 0.3642689E+01 ( 99.123eV) 0.3450411E+01 ( 93.891eV) 0.3419967E+01 ( 93.063eV) 0.3317862E+01 ( 90.284eV) 0.3087153E+01 ( 84.006eV) 0.3083981E+01 ( 83.920eV) 0.2970689E+01 ( 80.837eV) 0.2897580E+01 ( 78.848eV) 0.2664782E+01 ( 72.513eV) 0.2652397E+01 ( 72.176eV) 0.2598643E+01 ( 70.713eV) 0.2447415E+01 ( 66.598eV) 0.2436234E+01 ( 66.294eV) 0.2313800E+01 ( 62.962eV) 0.2276011E+01 ( 61.934eV) 0.2213728E+01 ( 60.239eV) 0.2044342E+01 ( 55.630eV) 0.1988767E+01 ( 54.118eV) 0.1782752E+01 ( 48.512eV) 0.1447326E+01 ( 39.384eV) 0.1425371E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083771E+01 ( 29.491eV) 0.1026485E+01 ( 27.932eV) 0.9362829E+00 ( 25.478eV) 0.7241048E+00 ( 19.704eV) 0.3081959E+00 ( 8.387eV) 0.1499890E+00 ( 4.081eV) 0.7689475E-01 ( 2.092eV) 0.1670514E-01 ( 0.455eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 449 == == Optimizing Brillouin Zone Point: 450 == == Optimizing Brillouin Zone Point: 451 == == Optimizing Brillouin Zone Point: 452 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.843021E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.798300E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.755729E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.172282E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 449 pathlength=122.665361 k =< 0.727 0.636 0.273> . =< 0.628 0.846 -0.296> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024123E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767884E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418596E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267175E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889837E+00 ( 26.912eV) 0.9376001E+00 ( 25.514eV) 0.7623230E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755514E+00 ( 4.777eV) 0.7781663E-01 ( 2.118eV) 0.6233551E-02 ( 0.170eV) Brillouin zone point: 450 pathlength=122.813440 k =< 0.818 0.636 0.273> . =< 0.768 0.846 -0.346> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108925E+01 ( 84.599eV) 0.3073814E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521490E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367857E+01 ( 37.222eV) 0.1205373E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752319E+00 ( 26.538eV) 0.8851519E+00 ( 24.086eV) 0.8412945E+00 ( 22.893eV) 0.2675866E+00 ( 7.281eV) 0.1959016E+00 ( 5.331eV) 0.9417882E-01 ( 2.563eV) -0.1472739E-01 ( -0.401eV) Brillouin zone point: 451 pathlength=122.961519 k =< 0.909 0.636 0.273> . =< 0.907 0.846 -0.395> orbital energies: 0.3528476E+01 ( 96.015eV) 0.3522804E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186629E+01 ( 86.713eV) 0.3074252E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894858E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176589E+01 ( 59.228eV) 0.2044969E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350374E+00 ( 25.444eV) 0.7872020E+00 ( 21.421eV) 0.3123935E+00 ( 8.501eV) 0.1646370E+00 ( 4.480eV) 0.1132932E+00 ( 3.083eV) -0.3024852E-01 ( -0.823eV) Brillouin zone point: 452 pathlength=124.498026 k =< 0.000 0.727 0.273> . =< -0.558 0.967 0.049> orbital energies: 0.3690463E+01 ( 100.423eV) 0.3495922E+01 ( 95.130eV) 0.3394917E+01 ( 92.381eV) 0.3361807E+01 ( 91.480eV) 0.3134174E+01 ( 85.286eV) 0.3053137E+01 ( 83.081eV) 0.2952429E+01 ( 80.340eV) 0.2939086E+01 ( 79.977eV) 0.2837646E+01 ( 77.217eV) 0.2703954E+01 ( 73.579eV) 0.2638203E+01 ( 71.790eV) 0.2594342E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424120E+01 ( 65.964eV) 0.2120562E+01 ( 57.704eV) 0.2107322E+01 ( 57.344eV) 0.2073038E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744669E+01 ( 47.475eV) 0.1440543E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197902E+01 ( 32.597eV) 0.1035841E+01 ( 28.187eV) 0.9995914E+00 ( 27.200eV) 0.9054160E+00 ( 24.638eV) 0.7856056E+00 ( 21.378eV) 0.3717034E+00 ( 10.115eV) 0.1960321E+00 ( 5.334eV) 0.1561339E+00 ( 4.249eV) -0.9729957E-01 ( -2.648eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 453 == == Optimizing Brillouin Zone Point: 454 == == Optimizing Brillouin Zone Point: 455 == == Optimizing Brillouin Zone Point: 456 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.157801E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.165459E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.172797E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.114757E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 453 pathlength=124.646105 k =< 0.091 0.727 0.273> . =< -0.419 0.967 0.000> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507686E+01 ( 95.450eV) 0.3424589E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006078E+01 ( 81.800eV) 0.2998197E+01 ( 81.586eV) 0.2951959E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696928E+01 ( 73.388eV) 0.2602920E+01 ( 70.830eV) 0.2570637E+01 ( 69.951eV) 0.2542031E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180854E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928811E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337728E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029281E+01 ( 28.008eV) 0.9922748E+00 ( 27.001eV) 0.8635436E+00 ( 23.498eV) 0.8170774E+00 ( 22.234eV) 0.3490113E+00 ( 9.497eV) 0.2317165E+00 ( 6.305eV) 0.1265174E+00 ( 3.443eV) -0.8968514E-01 ( -2.440eV) Brillouin zone point: 454 pathlength=124.794185 k =< 0.182 0.727 0.273> . =< -0.279 0.967 -0.049> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505971E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684635E+01 ( 73.053eV) 0.2647655E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470633E+01 ( 67.230eV) 0.2447244E+01 ( 66.593eV) 0.2242288E+01 ( 61.016eV) 0.2114717E+01 ( 57.545eV) 0.2050701E+01 ( 55.803eV) 0.1891914E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525854E+01 ( 41.521eV) 0.1380500E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708478E+00 ( 26.418eV) 0.9080326E+00 ( 24.709eV) 0.7751673E+00 ( 21.094eV) 0.3154702E+00 ( 8.584eV) 0.2588733E+00 ( 7.044eV) 0.9538009E-01 ( 2.595eV) -0.6747158E-01 ( -1.836eV) Brillouin zone point: 455 pathlength=124.942264 k =< 0.273 0.727 0.273> . =< -0.140 0.967 -0.099> orbital energies: 0.3517458E+01 ( 95.716eV) 0.3469514E+01 ( 94.411eV) 0.3341923E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163125E+01 ( 86.074eV) 0.3127898E+01 ( 85.115eV) 0.3030428E+01 ( 82.463eV) 0.2823257E+01 ( 76.825eV) 0.2754390E+01 ( 74.951eV) 0.2740887E+01 ( 74.584eV) 0.2595230E+01 ( 70.620eV) 0.2506858E+01 ( 68.216eV) 0.2377044E+01 ( 64.683eV) 0.2356975E+01 ( 64.137eV) 0.2315877E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065187E+01 ( 56.197eV) 0.1899520E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409592E+01 ( 38.357eV) 0.1230119E+01 ( 33.473eV) 0.1026815E+01 ( 27.941eV) 0.9930409E+00 ( 27.022eV) 0.9481800E+00 ( 25.801eV) 0.7324390E+00 ( 19.931eV) 0.3175485E+00 ( 8.641eV) 0.2184171E+00 ( 5.943eV) 0.7870613E-01 ( 2.142eV) -0.3316458E-01 ( -0.902eV) Brillouin zone point: 456 pathlength=125.090343 k =< 0.364 0.727 0.273> . =< 0.000 0.967 -0.148> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024122E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594624E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267175E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889838E+00 ( 26.912eV) 0.9375999E+00 ( 25.514eV) 0.7623234E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755511E+00 ( 4.777eV) 0.7781693E-01 ( 2.118eV) 0.6233983E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 457 == == Optimizing Brillouin Zone Point: 458 == == Optimizing Brillouin Zone Point: 459 == == Optimizing Brillouin Zone Point: 460 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.888790E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.802918E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.790028E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.744672E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 457 pathlength=125.238422 k =< 0.455 0.727 0.273> . =< 0.140 0.967 -0.197> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035456E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689720E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917807E+00 ( 26.988eV) 0.9774635E+00 ( 26.598eV) 0.9252887E+00 ( 25.179eV) 0.8453629E+00 ( 23.004eV) 0.2289216E+00 ( 6.229eV) 0.1696834E+00 ( 4.617eV) 0.7961084E-01 ( 2.166eV) 0.3651203E-01 ( 0.994eV) Brillouin zone point: 458 pathlength=125.386501 k =< 0.545 0.727 0.273> . =< 0.279 0.967 -0.247> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035456E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917810E+00 ( 26.988eV) 0.9774632E+00 ( 26.598eV) 0.9252886E+00 ( 25.179eV) 0.8453630E+00 ( 23.004eV) 0.2289215E+00 ( 6.229eV) 0.1696836E+00 ( 4.617eV) 0.7961068E-01 ( 2.166eV) 0.3651212E-01 ( 0.994eV) Brillouin zone point: 459 pathlength=125.534580 k =< 0.636 0.727 0.273> . =< 0.419 0.967 -0.296> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024122E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418596E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267175E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889834E+00 ( 26.912eV) 0.9376000E+00 ( 25.514eV) 0.7623230E+00 ( 20.744eV) 0.2854245E+00 ( 7.767eV) 0.1755515E+00 ( 4.777eV) 0.7781665E-01 ( 2.118eV) 0.6233519E-02 ( 0.170eV) Brillouin zone point: 460 pathlength=125.682660 k =< 0.727 0.727 0.273> . =< 0.558 0.967 -0.346> orbital energies: 0.3517457E+01 ( 95.716eV) 0.3469515E+01 ( 94.411eV) 0.3341923E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163124E+01 ( 86.074eV) 0.3127898E+01 ( 85.115eV) 0.3030428E+01 ( 82.463eV) 0.2823258E+01 ( 76.825eV) 0.2754390E+01 ( 74.951eV) 0.2740887E+01 ( 74.584eV) 0.2595230E+01 ( 70.620eV) 0.2506857E+01 ( 68.216eV) 0.2377044E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315877E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065187E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489654E+01 ( 40.536eV) 0.1409592E+01 ( 38.357eV) 0.1230119E+01 ( 33.473eV) 0.1026816E+01 ( 27.941eV) 0.9930393E+00 ( 27.022eV) 0.9481810E+00 ( 25.802eV) 0.7324390E+00 ( 19.931eV) 0.3175485E+00 ( 8.641eV) 0.2184173E+00 ( 5.943eV) 0.7870577E-01 ( 2.142eV) -0.3316432E-01 ( -0.902eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 461 == == Optimizing Brillouin Zone Point: 462 == == Optimizing Brillouin Zone Point: 463 == == Optimizing Brillouin Zone Point: 464 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.744319E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.772766E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.162142E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.168685E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 461 pathlength=125.830739 k =< 0.818 0.727 0.273> . =< 0.698 0.967 -0.395> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447238E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114716E+01 ( 57.545eV) 0.2050699E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525854E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708480E+00 ( 26.418eV) 0.9080325E+00 ( 24.709eV) 0.7751673E+00 ( 21.094eV) 0.3154698E+00 ( 8.584eV) 0.2588737E+00 ( 7.044eV) 0.9538012E-01 ( 2.595eV) -0.6747126E-01 ( -1.836eV) Brillouin zone point: 462 pathlength=125.978818 k =< 0.909 0.727 0.273> . =< 0.838 0.967 -0.444> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507686E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951960E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696928E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463706E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922747E+00 ( 27.001eV) 0.8635438E+00 ( 23.498eV) 0.8170776E+00 ( 22.234eV) 0.3490112E+00 ( 9.497eV) 0.2317165E+00 ( 6.305eV) 0.1265175E+00 ( 3.443eV) -0.8968488E-01 ( -2.440eV) Brillouin zone point: 463 pathlength=127.515325 k =< 0.000 0.818 0.273> . =< -0.628 1.088 0.000> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579734E+01 ( 97.410eV) 0.3563062E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009192E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420565E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192398E+00 ( 25.014eV) 0.8457376E+00 ( 23.014eV) 0.8157476E+00 ( 22.198eV) 0.4071914E+00 ( 11.080eV) 0.2781337E+00 ( 7.568eV) 0.1767203E+00 ( 4.809eV) -0.1523610E+00 ( -4.146eV) Brillouin zone point: 464 pathlength=127.663404 k =< 0.091 0.818 0.273> . =< -0.489 1.088 -0.049> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585212E+01 ( 97.559eV) 0.3477385E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150912E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622622E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144092E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773039E+00 ( 26.594eV) 0.9670306E+00 ( 26.314eV) 0.8447390E+00 ( 22.987eV) 0.8129449E+00 ( 22.122eV) 0.3835559E+00 ( 10.437eV) 0.2479712E+00 ( 6.748eV) 0.2099893E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 465 == == Optimizing Brillouin Zone Point: 466 == == Optimizing Brillouin Zone Point: 467 == == Optimizing Brillouin Zone Point: 468 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.164283E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.163706E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.114002E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.101963E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 465 pathlength=127.811483 k =< 0.182 0.818 0.273> . =< -0.349 1.088 -0.099> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972850E+01 ( 80.896eV) 0.2958102E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871395E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301338E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357453E+00 ( 25.463eV) 0.8928306E+00 ( 24.295eV) 0.7510045E+00 ( 20.436eV) 0.3331605E+00 ( 9.066eV) 0.2762765E+00 ( 7.518eV) 0.1847580E+00 ( 5.028eV) -0.1304448E+00 ( -3.550eV) Brillouin zone point: 466 pathlength=127.959563 k =< 0.273 0.818 0.273> . =< -0.209 1.088 -0.148> orbital energies: 0.3595610E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018704E+01 ( 82.144eV) 0.3015069E+01 ( 82.045eV) 0.2950955E+01 ( 80.300eV) 0.2803424E+01 ( 76.286eV) 0.2754514E+01 ( 74.955eV) 0.2709453E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351045E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198191E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008013E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702459E+01 ( 46.327eV) 0.1596203E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304695E+01 ( 35.503eV) 0.1020628E+01 ( 27.773eV) 0.1009686E+01 ( 27.475eV) 0.8606002E+00 ( 23.418eV) 0.7133557E+00 ( 19.412eV) 0.3089344E+00 ( 8.407eV) 0.2585208E+00 ( 7.035eV) 0.1561560E+00 ( 4.249eV) -0.9582093E-01 ( -2.607eV) Brillouin zone point: 467 pathlength=128.107642 k =< 0.364 0.818 0.273> . =< -0.070 1.088 -0.197> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596425E+01 ( 97.864eV) 0.3428707E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018832E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714900E+01 ( 73.877eV) 0.2549404E+01 ( 69.373eV) 0.2425680E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716565E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007654E+01 ( 27.420eV) 0.8416468E+00 ( 22.903eV) 0.7424675E+00 ( 20.204eV) 0.2744099E+00 ( 7.467eV) 0.2176667E+00 ( 5.923eV) 0.1299352E+00 ( 3.536eV) -0.4717986E-01 ( -1.284eV) Brillouin zone point: 468 pathlength=128.255721 k =< 0.455 0.818 0.273> . =< 0.070 1.088 -0.247> orbital energies: 0.3729590E+01 ( 101.488eV) 0.3479396E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991957E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658174E+01 ( 72.333eV) 0.2570167E+01 ( 69.938eV) 0.2447632E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339146E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938021E+00 ( 27.043eV) 0.8451282E+00 ( 22.997eV) 0.8211504E+00 ( 22.345eV) 0.2231029E+00 ( 6.071eV) 0.1984503E+00 ( 5.400eV) 0.9540700E-01 ( 2.596eV) 0.1101567E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 469 == == Optimizing Brillouin Zone Point: 470 == == Optimizing Brillouin Zone Point: 471 == == Optimizing Brillouin Zone Point: 472 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.100290E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.849001E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.734082E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.738879E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 469 pathlength=128.403800 k =< 0.545 0.818 0.273> . =< 0.209 1.088 -0.296> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105655E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020762E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232624E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917847E+00 ( 26.988eV) 0.9774636E+00 ( 26.598eV) 0.9252881E+00 ( 25.179eV) 0.8453606E+00 ( 23.004eV) 0.2289175E+00 ( 6.229eV) 0.1696860E+00 ( 4.617eV) 0.7961211E-01 ( 2.166eV) 0.3651165E-01 ( 0.994eV) Brillouin zone point: 470 pathlength=128.551879 k =< 0.636 0.818 0.273> . =< 0.349 1.088 -0.346> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659153E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521489E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367857E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752316E+00 ( 26.538eV) 0.8851514E+00 ( 24.086eV) 0.8412946E+00 ( 22.893eV) 0.2675862E+00 ( 7.281eV) 0.1959019E+00 ( 5.331eV) 0.9417877E-01 ( 2.563eV) -0.1472718E-01 ( -0.401eV) Brillouin zone point: 471 pathlength=128.699958 k =< 0.727 0.818 0.273> . =< 0.489 1.088 -0.395> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505971E+01 ( 95.403eV) 0.3363496E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824974E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490604E+01 ( 67.773eV) 0.2470637E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114716E+01 ( 57.545eV) 0.2050699E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525853E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023568E+01 ( 27.853eV) 0.9708480E+00 ( 26.418eV) 0.9080322E+00 ( 24.709eV) 0.7751674E+00 ( 21.094eV) 0.3154684E+00 ( 8.584eV) 0.2588750E+00 ( 7.044eV) 0.9538020E-01 ( 2.595eV) -0.6747132E-01 ( -1.836eV) Brillouin zone point: 472 pathlength=128.848038 k =< 0.818 0.818 0.273> . =< 0.628 1.088 -0.444> orbital energies: 0.3536015E+01 ( 96.221eV) 0.3494574E+01 ( 95.093eV) 0.3421229E+01 ( 93.097eV) 0.3380627E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015985E+01 ( 82.070eV) 0.2961045E+01 ( 80.575eV) 0.2847517E+01 ( 77.485eV) 0.2759185E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552105E+01 ( 69.447eV) 0.2541014E+01 ( 69.145eV) 0.2357090E+01 ( 64.140eV) 0.2180509E+01 ( 59.335eV) 0.2092797E+01 ( 56.948eV) 0.2076915E+01 ( 56.516eV) 0.1816574E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535368E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279856E+01 ( 34.827eV) 0.9849795E+00 ( 26.803eV) 0.9388766E+00 ( 25.548eV) 0.9241896E+00 ( 25.149eV) 0.7543807E+00 ( 20.528eV) 0.3444792E+00 ( 9.374eV) 0.3203690E+00 ( 8.718eV) 0.1088669E+00 ( 2.962eV) -0.1102270E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 473 == == Optimizing Brillouin Zone Point: 474 == == Optimizing Brillouin Zone Point: 475 == == Optimizing Brillouin Zone Point: 476 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.757094E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.159629E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.162425E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.176700E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 473 pathlength=128.996117 k =< 0.909 0.818 0.273> . =< 0.768 1.088 -0.494> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562205E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282024E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996583E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604616E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068577E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455496E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249435E+00 ( 25.169eV) 0.8532659E+00 ( 23.219eV) 0.7952117E+00 ( 21.639eV) 0.3834236E+00 ( 10.434eV) 0.3191830E+00 ( 8.685eV) 0.1368758E+00 ( 3.725eV) -0.1390690E+00 ( -3.784eV) Brillouin zone point: 474 pathlength=130.532624 k =< 0.000 0.909 0.273> . =< -0.698 1.209 -0.049> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400941E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152095E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672843E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184924E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531576E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480182E+00 ( 23.076eV) 0.8270151E+00 ( 22.504eV) 0.8021128E+00 ( 21.827eV) 0.4322570E+00 ( 11.762eV) 0.3692759E+00 ( 10.049eV) 0.1972953E+00 ( 5.369eV) -0.1932413E+00 ( -5.258eV) Brillouin zone point: 475 pathlength=130.680703 k =< 0.091 0.909 0.273> . =< -0.558 1.209 -0.099> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627957E+01 ( 98.723eV) 0.3522549E+01 ( 95.854eV) 0.3458485E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685711E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165554E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981966E+01 ( 53.932eV) 0.1845006E+01 ( 50.206eV) 0.1627530E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859086E+00 ( 26.828eV) 0.9004628E+00 ( 24.503eV) 0.8574545E+00 ( 23.333eV) 0.7649926E+00 ( 20.817eV) 0.4145533E+00 ( 11.281eV) 0.3311287E+00 ( 9.011eV) 0.2412081E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) Brillouin zone point: 476 pathlength=130.828782 k =< 0.182 0.909 0.273> . =< -0.419 1.209 -0.148> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551014E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485409E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091394E+01 ( 84.122eV) 0.2998013E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482547E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763781E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534873E+01 ( 41.766eV) 0.1330677E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626719E+00 ( 26.196eV) 0.9275273E+00 ( 25.240eV) 0.8926733E+00 ( 24.291eV) 0.7125628E+00 ( 19.390eV) 0.3635905E+00 ( 9.894eV) 0.3051936E+00 ( 8.305eV) 0.2684765E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 477 == == Optimizing Brillouin Zone Point: 478 == == Optimizing Brillouin Zone Point: 479 == == Optimizing Brillouin Zone Point: 480 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.195942E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.110314E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.112094E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.110113E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 477 pathlength=130.976862 k =< 0.273 0.909 0.273> . =< -0.279 1.209 -0.197> orbital energies: 0.3816575E+01 ( 103.855eV) 0.3560157E+01 ( 96.878eV) 0.3484612E+01 ( 94.822eV) 0.3422383E+01 ( 93.129eV) 0.3332982E+01 ( 90.696eV) 0.3033505E+01 ( 82.547eV) 0.2994739E+01 ( 81.492eV) 0.2988861E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810466E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213727E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964838E+01 ( 53.466eV) 0.1958783E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739058E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356388E+01 ( 36.909eV) 0.1302593E+01 ( 35.446eV) 0.1002075E+01 ( 27.268eV) 0.1001041E+01 ( 27.240eV) 0.8304296E+00 ( 22.597eV) 0.6834493E+00 ( 18.598eV) 0.3147912E+00 ( 8.566eV) 0.3040133E+00 ( 8.273eV) 0.2393768E+00 ( 6.514eV) -0.1516041E+00 ( -4.125eV) Brillouin zone point: 478 pathlength=131.124941 k =< 0.364 0.909 0.273> . =< -0.140 1.209 -0.247> orbital energies: 0.3713871E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370927E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3023999E+01 ( 82.288eV) 0.3011266E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803107E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347288E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059827E+01 ( 28.840eV) 0.1013841E+01 ( 27.588eV) 0.8051281E+00 ( 21.909eV) 0.7058405E+00 ( 19.207eV) 0.2885857E+00 ( 7.853eV) 0.2645028E+00 ( 7.198eV) 0.1910715E+00 ( 5.199eV) -0.1058522E+00 ( -2.880eV) Brillouin zone point: 479 pathlength=131.273020 k =< 0.455 0.909 0.273> . =< 0.000 1.209 -0.296> orbital energies: 0.3617067E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018831E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779754E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414360E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365508E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416492E+00 ( 22.903eV) 0.7424671E+00 ( 20.204eV) 0.2744041E+00 ( 7.467eV) 0.2176721E+00 ( 5.923eV) 0.1299349E+00 ( 3.536eV) -0.4717947E-01 ( -1.284eV) Brillouin zone point: 480 pathlength=131.421099 k =< 0.545 0.909 0.273> . =< 0.140 1.209 -0.346> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084021E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024119E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321801E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387682E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889797E+00 ( 26.912eV) 0.9376037E+00 ( 25.514eV) 0.7623219E+00 ( 20.744eV) 0.2854193E+00 ( 7.767eV) 0.1755552E+00 ( 4.777eV) 0.7781699E-01 ( 2.118eV) 0.6233698E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 481 == == Optimizing Brillouin Zone Point: 482 == == Optimizing Brillouin Zone Point: 483 == == Optimizing Brillouin Zone Point: 484 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.897071E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.894017E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.721090E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.719767E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 481 pathlength=131.569178 k =< 0.636 0.909 0.273> . =< 0.279 1.209 -0.395> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186629E+01 ( 86.713eV) 0.3074251E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999579E+01 ( 81.623eV) 0.2894858E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605019E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176590E+01 ( 59.228eV) 0.2044970E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350378E+00 ( 25.444eV) 0.7872016E+00 ( 21.421eV) 0.3123931E+00 ( 8.501eV) 0.1646371E+00 ( 4.480eV) 0.1132940E+00 ( 3.083eV) -0.3024842E-01 ( -0.823eV) Brillouin zone point: 482 pathlength=131.717257 k =< 0.727 0.909 0.273> . =< 0.419 1.209 -0.444> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507686E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951960E+01 ( 80.328eV) 0.2839171E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180854E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922751E+00 ( 27.001eV) 0.8635434E+00 ( 23.498eV) 0.8170769E+00 ( 22.234eV) 0.3490110E+00 ( 9.497eV) 0.2317165E+00 ( 6.305eV) 0.1265175E+00 ( 3.443eV) -0.8968517E-01 ( -2.440eV) Brillouin zone point: 483 pathlength=131.865337 k =< 0.818 0.909 0.273> . =< 0.558 1.209 -0.494> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282024E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604615E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068577E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249441E+00 ( 25.169eV) 0.8532654E+00 ( 23.219eV) 0.7952113E+00 ( 21.639eV) 0.3834244E+00 ( 10.434eV) 0.3191821E+00 ( 8.685eV) 0.1368757E+00 ( 3.725eV) -0.1390692E+00 ( -3.784eV) Brillouin zone point: 484 pathlength=132.013416 k =< 0.909 0.909 0.273> . =< 0.698 1.209 -0.543> orbital energies: 0.3615913E+01 ( 98.395eV) 0.3554686E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318662E+01 ( 90.306eV) 0.3289330E+01 ( 89.508eV) 0.3164234E+01 ( 86.104eV) 0.3034046E+01 ( 82.561eV) 0.3021362E+01 ( 82.216eV) 0.2863459E+01 ( 77.919eV) 0.2680603E+01 ( 72.943eV) 0.2667177E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212055E+01 ( 60.194eV) 0.2106487E+01 ( 57.321eV) 0.2080939E+01 ( 56.626eV) 0.2044352E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487812E+01 ( 40.486eV) 0.1453488E+01 ( 39.552eV) 0.1323531E+01 ( 36.015eV) 0.1291020E+01 ( 35.131eV) 0.1039769E+01 ( 28.294eV) 0.8597593E+00 ( 23.395eV) 0.8552661E+00 ( 23.273eV) 0.7807084E+00 ( 21.244eV) 0.4027420E+00 ( 10.959eV) 0.3850104E+00 ( 10.477eV) 0.1607535E+00 ( 4.374eV) -0.1740886E+00 ( -4.737eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 485 == == Optimizing Brillouin Zone Point: 486 == == Optimizing Brillouin Zone Point: 487 == == Optimizing Brillouin Zone Point: 488 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.248168E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.264918E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.271601E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.275520E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 485 pathlength=133.812847 k =< 0.000 0.000 0.364> . =< 0.000 0.000 0.592> orbital energies: 0.3567123E+01 ( 97.067eV) 0.3431858E+01 ( 93.386eV) 0.3395138E+01 ( 92.387eV) 0.3395134E+01 ( 92.387eV) 0.3330484E+01 ( 90.628eV) 0.3277783E+01 ( 89.194eV) 0.3277782E+01 ( 89.194eV) 0.2990074E+01 ( 81.365eV) 0.2990065E+01 ( 81.364eV) 0.2826380E+01 ( 76.910eV) 0.2698689E+01 ( 73.436eV) 0.2698678E+01 ( 73.435eV) 0.2437468E+01 ( 66.327eV) 0.2229568E+01 ( 60.670eV) 0.2229564E+01 ( 60.670eV) 0.2145863E+01 ( 58.392eV) 0.1917390E+01 ( 52.175eV) 0.1917386E+01 ( 52.175eV) 0.1444715E+01 ( 39.313eV) 0.1393094E+01 ( 37.908eV) 0.1393091E+01 ( 37.908eV) 0.1292849E+01 ( 35.180eV) 0.1080431E+01 ( 29.400eV) 0.8345370E+00 ( 22.709eV) 0.8150505E+00 ( 22.179eV) 0.8150434E+00 ( 22.179eV) 0.4094705E+00 ( 11.142eV) 0.4094621E+00 ( 11.142eV) 0.1199695E+00 ( 3.265eV) -0.1607771E+00 ( -4.375eV) Brillouin zone point: 486 pathlength=133.960926 k =< 0.091 0.000 0.364> . =< 0.140 0.000 0.543> orbital energies: 0.3615913E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494345E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863460E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212058E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044357E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453486E+01 ( 39.552eV) 0.1323531E+01 ( 36.015eV) 0.1291023E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597643E+00 ( 23.396eV) 0.8552608E+00 ( 23.273eV) 0.7807118E+00 ( 21.244eV) 0.4027480E+00 ( 10.959eV) 0.3850043E+00 ( 10.477eV) 0.1607536E+00 ( 4.374eV) -0.1740888E+00 ( -4.737eV) Brillouin zone point: 487 pathlength=134.109005 k =< 0.182 0.000 0.364> . =< 0.279 0.000 0.494> orbital energies: 0.3667141E+01 ( 99.789eV) 0.3561073E+01 ( 96.902eV) 0.3511334E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061944E+01 ( 83.320eV) 0.3031579E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851479E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533133E+01 ( 68.931eV) 0.2511033E+01 ( 68.329eV) 0.2161141E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969923E+01 ( 53.605eV) 0.1906975E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320867E+01 ( 35.943eV) 0.1300621E+01 ( 35.392eV) 0.9338312E+00 ( 25.411eV) 0.9273554E+00 ( 25.235eV) 0.9255173E+00 ( 25.185eV) 0.7310791E+00 ( 19.894eV) 0.3547649E+00 ( 9.654eV) 0.3484080E+00 ( 9.481eV) 0.2083257E+00 ( 5.669eV) -0.1710583E+00 ( -4.655eV) Brillouin zone point: 488 pathlength=134.257084 k =< 0.273 0.000 0.364> . =< 0.419 0.000 0.444> orbital energies: 0.3816577E+01 ( 103.855eV) 0.3560160E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422384E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033511E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988862E+01 ( 81.332eV) 0.2892712E+01 ( 78.715eV) 0.2873474E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213732E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851767E+01 ( 50.390eV) 0.1739059E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002139E+01 ( 27.270eV) 0.1000979E+01 ( 27.238eV) 0.8304303E+00 ( 22.597eV) 0.6834498E+00 ( 18.598eV) 0.3147859E+00 ( 8.566eV) 0.3040193E+00 ( 8.273eV) 0.2393756E+00 ( 6.514eV) -0.1516044E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 489 == == Optimizing Brillouin Zone Point: 490 == == Optimizing Brillouin Zone Point: 491 == == Optimizing Brillouin Zone Point: 492 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.128384E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.107020E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.104572E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108015E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 489 pathlength=134.405163 k =< 0.364 0.000 0.364> . =< 0.558 0.000 0.395> orbital energies: 0.3739542E+01 ( 101.759eV) 0.3546362E+01 ( 96.502eV) 0.3409674E+01 ( 92.783eV) 0.3409661E+01 ( 92.782eV) 0.3299654E+01 ( 89.789eV) 0.3020219E+01 ( 82.185eV) 0.3014124E+01 ( 82.019eV) 0.3014114E+01 ( 82.019eV) 0.2780537E+01 ( 75.663eV) 0.2752039E+01 ( 74.887eV) 0.2752035E+01 ( 74.887eV) 0.2658364E+01 ( 72.338eV) 0.2247777E+01 ( 61.166eV) 0.2202830E+01 ( 59.943eV) 0.2022248E+01 ( 55.029eV) 0.2019652E+01 ( 54.958eV) 0.2019652E+01 ( 54.958eV) 0.1792940E+01 ( 48.789eV) 0.1792936E+01 ( 48.789eV) 0.1726947E+01 ( 46.993eV) 0.1382119E+01 ( 37.610eV) 0.1318783E+01 ( 35.886eV) 0.1059088E+01 ( 28.819eV) 0.1059077E+01 ( 28.819eV) 0.7670263E+00 ( 20.872eV) 0.6603404E+00 ( 17.969eV) 0.2918201E+00 ( 7.941eV) 0.2918148E+00 ( 7.941eV) 0.2014773E+00 ( 5.483eV) -0.1161500E+00 ( -3.161eV) Brillouin zone point: 490 pathlength=134.553243 k =< 0.455 0.000 0.364> . =< 0.698 0.000 0.346> orbital energies: 0.3804436E+01 ( 103.525eV) 0.3585908E+01 ( 97.578eV) 0.3444533E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257086E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505735E+01 ( 68.185eV) 0.2289512E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083635E+01 ( 29.487eV) 0.7562003E+00 ( 20.577eV) 0.6816303E+00 ( 18.548eV) 0.2826424E+00 ( 7.691eV) 0.2540898E+00 ( 6.914eV) 0.1433305E+00 ( 3.900eV) -0.6593176E-01 ( -1.794eV) Brillouin zone point: 491 pathlength=134.701322 k =< 0.545 0.000 0.364> . =< 0.838 0.000 0.296> orbital energies: 0.3586200E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082595E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472228E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555959E+01 ( 42.340eV) 0.1398302E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071173E+01 ( 29.148eV) 0.8231300E+00 ( 22.399eV) 0.7034933E+00 ( 19.143eV) 0.2883777E+00 ( 7.847eV) 0.1926518E+00 ( 5.242eV) 0.9013951E-01 ( 2.453eV) -0.5302757E-02 ( -0.144eV) Brillouin zone point: 492 pathlength=134.849401 k =< 0.636 0.000 0.364> . =< 0.977 0.000 0.247> orbital energies: 0.3642690E+01 ( 99.123eV) 0.3450405E+01 ( 93.891eV) 0.3419972E+01 ( 93.063eV) 0.3317862E+01 ( 90.284eV) 0.3087144E+01 ( 84.006eV) 0.3083976E+01 ( 83.920eV) 0.2970688E+01 ( 80.837eV) 0.2897579E+01 ( 78.848eV) 0.2664785E+01 ( 72.513eV) 0.2652395E+01 ( 72.176eV) 0.2598644E+01 ( 70.713eV) 0.2447416E+01 ( 66.598eV) 0.2436229E+01 ( 66.294eV) 0.2313806E+01 ( 62.962eV) 0.2276010E+01 ( 61.934eV) 0.2213730E+01 ( 60.239eV) 0.2044341E+01 ( 55.630eV) 0.1988763E+01 ( 54.117eV) 0.1782753E+01 ( 48.512eV) 0.1447325E+01 ( 39.384eV) 0.1425376E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083778E+01 ( 29.491eV) 0.1026476E+01 ( 27.932eV) 0.9362881E+00 ( 25.478eV) 0.7241039E+00 ( 19.704eV) 0.3081903E+00 ( 8.386eV) 0.1499912E+00 ( 4.082eV) 0.7689626E-01 ( 2.092eV) 0.1670485E-01 ( 0.455eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 493 == == Optimizing Brillouin Zone Point: 494 == == Optimizing Brillouin Zone Point: 495 == == Optimizing Brillouin Zone Point: 496 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.837069E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.888597E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.771852E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.184436E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 493 pathlength=134.997480 k =< 0.727 0.000 0.364> . =< 1.117 0.000 0.197> orbital energies: 0.3591151E+01 ( 97.721eV) 0.3453031E+01 ( 93.962eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082293E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908784E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620435E+01 ( 71.306eV) 0.2539356E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050832E+01 ( 28.595eV) 0.1020502E+01 ( 27.770eV) 0.9575234E+00 ( 26.056eV) 0.7551908E+00 ( 20.550eV) 0.3395168E+00 ( 9.239eV) 0.1928175E+00 ( 5.247eV) 0.8371270E-01 ( 2.278eV) -0.3527200E-01 ( -0.960eV) Brillouin zone point: 494 pathlength=135.145559 k =< 0.818 0.000 0.364> . =< 1.256 0.000 0.148> orbital energies: 0.3512992E+01 ( 95.594eV) 0.3501146E+01 ( 95.272eV) 0.3491812E+01 ( 95.018eV) 0.3312815E+01 ( 90.147eV) 0.3088979E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609573E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489569E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371558E+00 ( 25.502eV) 0.8816753E+00 ( 23.992eV) 0.7926104E+00 ( 21.568eV) 0.3761600E+00 ( 10.236eV) 0.2787543E+00 ( 7.585eV) 0.8034542E-01 ( 2.186eV) -0.8864148E-01 ( -2.412eV) Brillouin zone point: 495 pathlength=135.293638 k =< 0.909 0.000 0.364> . =< 1.396 0.000 0.099> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303943E+01 ( 89.906eV) 0.3300763E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652152E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357280E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640070E+00 ( 23.511eV) 0.8255544E+00 ( 22.465eV) 0.8210926E+00 ( 22.343eV) 0.4053678E+00 ( 11.031eV) 0.3603806E+00 ( 9.807eV) 0.9232712E-01 ( 2.512eV) -0.1317523E+00 ( -3.585eV) Brillouin zone point: 496 pathlength=136.830146 k =< 0.000 0.091 0.364> . =< -0.070 0.121 0.543> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426264E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863461E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667169E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044357E+01 ( 55.630eV) 0.1908379E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597638E+00 ( 23.396eV) 0.8552591E+00 ( 23.273eV) 0.7807119E+00 ( 21.244eV) 0.4027475E+00 ( 10.959eV) 0.3850043E+00 ( 10.477eV) 0.1607536E+00 ( 4.374eV) -0.1740889E+00 ( -4.737eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 497 == == Optimizing Brillouin Zone Point: 498 == == Optimizing Brillouin Zone Point: 499 == == Optimizing Brillouin Zone Point: 500 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.160245E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.171386E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.189000E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.109991E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 497 pathlength=136.978225 k =< 0.091 0.091 0.364> . =< 0.070 0.121 0.494> orbital energies: 0.3617974E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502309E+01 ( 95.303eV) 0.3416037E+01 ( 92.956eV) 0.3400940E+01 ( 92.545eV) 0.3273656E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107559E+01 ( 84.562eV) 0.3068938E+01 ( 83.511eV) 0.2942485E+01 ( 80.070eV) 0.2677954E+01 ( 72.871eV) 0.2672846E+01 ( 72.732eV) 0.2332285E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959081E+01 ( 53.310eV) 0.1531572E+01 ( 41.677eV) 0.1397535E+01 ( 38.029eV) 0.1291800E+01 ( 35.152eV) 0.1288309E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480165E+00 ( 23.076eV) 0.8270121E+00 ( 22.504eV) 0.8021189E+00 ( 21.827eV) 0.4322637E+00 ( 11.763eV) 0.3692700E+00 ( 10.048eV) 0.1972955E+00 ( 5.369eV) -0.1932414E+00 ( -5.258eV) Brillouin zone point: 498 pathlength=137.126304 k =< 0.182 0.091 0.364> . =< 0.209 0.121 0.444> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088348E+01 ( 84.039eV) 0.2980024E+01 ( 81.091eV) 0.2965913E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859078E+00 ( 26.828eV) 0.9004620E+00 ( 24.503eV) 0.8574543E+00 ( 23.333eV) 0.7649949E+00 ( 20.817eV) 0.4145596E+00 ( 11.281eV) 0.3311238E+00 ( 9.010eV) 0.2412081E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) Brillouin zone point: 499 pathlength=137.274383 k =< 0.273 0.091 0.364> . =< 0.349 0.121 0.395> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551010E+01 ( 96.629eV) 0.3507896E+01 ( 95.455eV) 0.3485411E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201176E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998010E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912535E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196461E+01 ( 59.769eV) 0.2053454E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626726E+00 ( 26.196eV) 0.9275295E+00 ( 25.240eV) 0.8926710E+00 ( 24.291eV) 0.7125651E+00 ( 19.390eV) 0.3635955E+00 ( 9.894eV) 0.3051927E+00 ( 8.305eV) 0.2684733E+00 ( 7.306eV) -0.1819210E+00 ( -4.950eV) Brillouin zone point: 500 pathlength=137.422462 k =< 0.364 0.091 0.364> . =< 0.489 0.121 0.346> orbital energies: 0.3816572E+01 ( 103.855eV) 0.3560159E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422380E+01 ( 93.128eV) 0.3332981E+01 ( 90.696eV) 0.3033505E+01 ( 82.547eV) 0.2994739E+01 ( 81.492eV) 0.2988863E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873470E+01 ( 78.192eV) 0.2810467E+01 ( 76.477eV) 0.2611164E+01 ( 71.054eV) 0.2349510E+01 ( 63.934eV) 0.2213733E+01 ( 60.239eV) 0.2058234E+01 ( 56.008eV) 0.1964833E+01 ( 53.466eV) 0.1958792E+01 ( 53.302eV) 0.1851769E+01 ( 50.390eV) 0.1739057E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356384E+01 ( 36.909eV) 0.1302586E+01 ( 35.445eV) 0.1002074E+01 ( 27.268eV) 0.1001046E+01 ( 27.240eV) 0.8304288E+00 ( 22.597eV) 0.6834511E+00 ( 18.598eV) 0.3147915E+00 ( 8.566eV) 0.3040178E+00 ( 8.273eV) 0.2393725E+00 ( 6.514eV) -0.1516044E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 501 == == Optimizing Brillouin Zone Point: 502 == == Optimizing Brillouin Zone Point: 503 == == Optimizing Brillouin Zone Point: 504 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.110296E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.112136E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.110177E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.897874E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 501 pathlength=137.570542 k =< 0.455 0.091 0.364> . =< 0.628 0.121 0.296> orbital energies: 0.3713871E+01 ( 101.060eV) 0.3587429E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370925E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3023997E+01 ( 82.288eV) 0.3011261E+01 ( 81.941eV) 0.2901503E+01 ( 78.955eV) 0.2853520E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347284E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051268E+00 ( 21.909eV) 0.7058424E+00 ( 19.207eV) 0.2885886E+00 ( 7.853eV) 0.2645021E+00 ( 7.198eV) 0.1910699E+00 ( 5.199eV) -0.1058524E+00 ( -2.880eV) Brillouin zone point: 502 pathlength=137.718621 k =< 0.545 0.091 0.364> . =< 0.768 0.121 0.247> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078973E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007656E+01 ( 27.420eV) 0.8416484E+00 ( 22.903eV) 0.7424682E+00 ( 20.204eV) 0.2744061E+00 ( 7.467eV) 0.2176707E+00 ( 5.923eV) 0.1299348E+00 ( 3.536eV) -0.4717972E-01 ( -1.284eV) Brillouin zone point: 503 pathlength=137.866700 k =< 0.636 0.091 0.364> . =< 0.907 0.121 0.197> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084018E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594627E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000244E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207491E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889832E+00 ( 26.912eV) 0.9376040E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854200E+00 ( 7.767eV) 0.1755547E+00 ( 4.777eV) 0.7781708E-01 ( 2.118eV) 0.6233564E-02 ( 0.170eV) Brillouin zone point: 504 pathlength=138.014779 k =< 0.727 0.091 0.364> . =< 1.047 0.121 0.148> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186629E+01 ( 86.713eV) 0.3074251E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999579E+01 ( 81.623eV) 0.2894858E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605019E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176590E+01 ( 59.228eV) 0.2044970E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350377E+00 ( 25.444eV) 0.7872016E+00 ( 21.421eV) 0.3123931E+00 ( 8.501eV) 0.1646371E+00 ( 4.480eV) 0.1132939E+00 ( 3.083eV) -0.3024842E-01 ( -0.823eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 505 == == Optimizing Brillouin Zone Point: 506 == == Optimizing Brillouin Zone Point: 507 == == Optimizing Brillouin Zone Point: 508 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.894509E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.721023E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.181139E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.165282E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 505 pathlength=138.162858 k =< 0.818 0.091 0.364> . =< 1.187 0.121 0.099> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507685E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951958E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696932E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922793E+00 ( 27.002eV) 0.8635407E+00 ( 23.498eV) 0.8170780E+00 ( 22.234eV) 0.3490102E+00 ( 9.497eV) 0.2317169E+00 ( 6.305eV) 0.1265176E+00 ( 3.443eV) -0.8968518E-01 ( -2.440eV) Brillouin zone point: 506 pathlength=138.310937 k =< 0.909 0.091 0.364> . =< 1.326 0.121 0.049> orbital energies: 0.3589477E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409051E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162950E+01 ( 86.069eV) 0.3043172E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604612E+01 ( 70.876eV) 0.2549221E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873821E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249459E+00 ( 25.169eV) 0.8532623E+00 ( 23.219eV) 0.7952136E+00 ( 21.639eV) 0.3834229E+00 ( 10.434eV) 0.3191828E+00 ( 8.685eV) 0.1368759E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 507 pathlength=139.847445 k =< 0.000 0.182 0.364> . =< -0.140 0.242 0.494> orbital energies: 0.3667142E+01 ( 99.789eV) 0.3561073E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031577E+01 ( 82.494eV) 0.2976718E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533129E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161140E+01 ( 58.808eV) 0.2131363E+01 ( 57.998eV) 0.2030811E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906973E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320866E+01 ( 35.943eV) 0.1300622E+01 ( 35.392eV) 0.9338350E+00 ( 25.411eV) 0.9273578E+00 ( 25.235eV) 0.9255177E+00 ( 25.185eV) 0.7310794E+00 ( 19.894eV) 0.3547646E+00 ( 9.654eV) 0.3484081E+00 ( 9.481eV) 0.2083258E+00 ( 5.669eV) -0.1710583E+00 ( -4.655eV) Brillouin zone point: 508 pathlength=139.995524 k =< 0.091 0.182 0.364> . =< 0.000 0.242 0.444> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522547E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154326E+01 ( 85.834eV) 0.3088347E+01 ( 84.039eV) 0.2980024E+01 ( 81.091eV) 0.2965915E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120030E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859078E+00 ( 26.828eV) 0.9004619E+00 ( 24.503eV) 0.8574544E+00 ( 23.333eV) 0.7649951E+00 ( 20.817eV) 0.4145596E+00 ( 11.281eV) 0.3311238E+00 ( 9.010eV) 0.2412081E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 509 == == Optimizing Brillouin Zone Point: 510 == == Optimizing Brillouin Zone Point: 511 == == Optimizing Brillouin Zone Point: 512 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.181382E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.173215E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.112546E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.114120E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 509 pathlength=140.143603 k =< 0.182 0.182 0.364> . =< 0.140 0.242 0.395> orbital energies: 0.3795583E+01 ( 103.284eV) 0.3665485E+01 ( 99.744eV) 0.3467435E+01 ( 94.354eV) 0.3461109E+01 ( 94.182eV) 0.3387154E+01 ( 92.170eV) 0.3253938E+01 ( 88.545eV) 0.3178228E+01 ( 86.485eV) 0.3106896E+01 ( 84.544eV) 0.3025138E+01 ( 82.319eV) 0.3024529E+01 ( 82.302eV) 0.2649100E+01 ( 72.086eV) 0.2642450E+01 ( 71.905eV) 0.2302256E+01 ( 62.648eV) 0.2175285E+01 ( 59.193eV) 0.2163219E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004978E+01 ( 54.559eV) 0.1724841E+01 ( 46.936eV) 0.1717698E+01 ( 46.741eV) 0.1388410E+01 ( 37.781eV) 0.1293626E+01 ( 35.202eV) 0.1251306E+01 ( 34.050eV) 0.1018360E+01 ( 27.711eV) 0.8727784E+00 ( 23.750eV) 0.8282024E+00 ( 22.537eV) 0.8015526E+00 ( 21.812eV) 0.4406699E+00 ( 11.991eV) 0.3028897E+00 ( 8.242eV) 0.2704600E+00 ( 7.360eV) -0.2042344E+00 ( -5.558eV) Brillouin zone point: 510 pathlength=140.291682 k =< 0.273 0.182 0.364> . =< 0.279 0.242 0.346> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522544E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358834E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120029E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627525E+01 ( 44.288eV) 0.1434355E+01 ( 39.031eV) 0.1301941E+01 ( 35.428eV) 0.1275286E+01 ( 34.703eV) 0.9859044E+00 ( 26.828eV) 0.9004642E+00 ( 24.503eV) 0.8574554E+00 ( 23.333eV) 0.7649963E+00 ( 20.817eV) 0.4145595E+00 ( 11.281eV) 0.3311304E+00 ( 9.011eV) 0.2412032E+00 ( 6.564eV) -0.1958925E+00 ( -5.331eV) Brillouin zone point: 511 pathlength=140.439761 k =< 0.364 0.182 0.364> . =< 0.419 0.242 0.296> orbital energies: 0.3667145E+01 ( 99.789eV) 0.3561066E+01 ( 96.902eV) 0.3511337E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360191E+01 ( 91.436eV) 0.3187401E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031578E+01 ( 82.494eV) 0.2976724E+01 ( 81.001eV) 0.2851476E+01 ( 77.593eV) 0.2725869E+01 ( 74.175eV) 0.2533135E+01 ( 68.931eV) 0.2511030E+01 ( 68.329eV) 0.2161142E+01 ( 58.808eV) 0.2131363E+01 ( 57.998eV) 0.2030810E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906976E+01 ( 51.892eV) 0.1592623E+01 ( 43.338eV) 0.1535408E+01 ( 41.781eV) 0.1320863E+01 ( 35.943eV) 0.1300613E+01 ( 35.392eV) 0.9338272E+00 ( 25.411eV) 0.9273508E+00 ( 25.235eV) 0.9255249E+00 ( 25.185eV) 0.7310810E+00 ( 19.894eV) 0.3547660E+00 ( 9.654eV) 0.3484138E+00 ( 9.481eV) 0.2083211E+00 ( 5.669eV) -0.1710585E+00 ( -4.655eV) Brillouin zone point: 512 pathlength=140.587840 k =< 0.455 0.182 0.364> . =< 0.558 0.242 0.247> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481224E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964792E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357462E+00 ( 25.463eV) 0.8928290E+00 ( 24.295eV) 0.7510085E+00 ( 20.436eV) 0.3331644E+00 ( 9.066eV) 0.2762788E+00 ( 7.518eV) 0.1847534E+00 ( 5.027eV) -0.1304451E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 513 == == Optimizing Brillouin Zone Point: 514 == == Optimizing Brillouin Zone Point: 515 == == Optimizing Brillouin Zone Point: 516 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.107652E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.121427E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.934976E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.795760E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 513 pathlength=140.735920 k =< 0.545 0.182 0.364> . =< 0.698 0.242 0.197> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443523E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344932E+01 ( 36.598eV) 0.1252881E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398012E+00 ( 25.573eV) 0.8715472E+00 ( 23.716eV) 0.8119981E+00 ( 22.096eV) 0.2959309E+00 ( 8.053eV) 0.2107901E+00 ( 5.736eV) 0.1568686E+00 ( 4.269eV) -0.7583438E-01 ( -2.064eV) Brillouin zone point: 514 pathlength=140.883999 k =< 0.636 0.182 0.364> . =< 0.838 0.242 0.148> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158720E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752343E+00 ( 26.538eV) 0.8851537E+00 ( 24.086eV) 0.8412943E+00 ( 22.893eV) 0.2675884E+00 ( 7.282eV) 0.1959000E+00 ( 5.331eV) 0.9417951E-01 ( 2.563eV) -0.1472805E-01 ( -0.401eV) Brillouin zone point: 515 pathlength=141.032078 k =< 0.727 0.182 0.364> . =< 0.977 0.242 0.099> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391469E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992298E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521490E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367858E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752317E+00 ( 26.538eV) 0.8851515E+00 ( 24.086eV) 0.8412941E+00 ( 22.893eV) 0.2675866E+00 ( 7.281eV) 0.1959014E+00 ( 5.331eV) 0.9417919E-01 ( 2.563eV) -0.1472792E-01 ( -0.401eV) Brillouin zone point: 516 pathlength=141.180157 k =< 0.818 0.182 0.364> . =< 1.117 0.242 0.049> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011254E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917720E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639123E+01 ( 71.815eV) 0.2576751E+01 ( 70.118eV) 0.2540583E+01 ( 69.133eV) 0.2446799E+01 ( 66.581eV) 0.2443522E+01 ( 66.492eV) 0.2212078E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033669E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397999E+00 ( 25.573eV) 0.8715486E+00 ( 23.716eV) 0.8119942E+00 ( 22.096eV) 0.2959265E+00 ( 8.053eV) 0.2107913E+00 ( 5.736eV) 0.1568703E+00 ( 4.269eV) -0.7583392E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 517 == == Optimizing Brillouin Zone Point: 518 == == Optimizing Brillouin Zone Point: 519 == == Optimizing Brillouin Zone Point: 520 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.698791E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.185129E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.169820E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.167756E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 517 pathlength=141.328236 k =< 0.909 0.182 0.364> . =< 1.256 0.242 0.000> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907473E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463495E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330819E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357451E+00 ( 25.463eV) 0.8928310E+00 ( 24.295eV) 0.7510051E+00 ( 20.436eV) 0.3331584E+00 ( 9.066eV) 0.2762784E+00 ( 7.518eV) 0.1847577E+00 ( 5.028eV) -0.1304448E+00 ( -3.550eV) Brillouin zone point: 518 pathlength=142.864743 k =< 0.000 0.273 0.364> . =< -0.209 0.363 0.444> orbital energies: 0.3816577E+01 ( 103.855eV) 0.3560160E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422385E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033510E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988863E+01 ( 81.332eV) 0.2892712E+01 ( 78.715eV) 0.2873474E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349508E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058234E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851766E+01 ( 50.390eV) 0.1739059E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302590E+01 ( 35.446eV) 0.1002125E+01 ( 27.269eV) 0.1000992E+01 ( 27.239eV) 0.8304302E+00 ( 22.597eV) 0.6834500E+00 ( 18.598eV) 0.3147861E+00 ( 8.566eV) 0.3040190E+00 ( 8.273eV) 0.2393759E+00 ( 6.514eV) -0.1516042E+00 ( -4.125eV) Brillouin zone point: 519 pathlength=143.012823 k =< 0.091 0.273 0.364> . =< -0.070 0.363 0.395> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551011E+01 ( 96.629eV) 0.3507896E+01 ( 95.455eV) 0.3485411E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201176E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998010E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912535E+01 ( 79.255eV) 0.2790797E+01 ( 75.942eV) 0.2495613E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196460E+01 ( 59.769eV) 0.2053454E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626726E+00 ( 26.196eV) 0.9275296E+00 ( 25.240eV) 0.8926711E+00 ( 24.291eV) 0.7125652E+00 ( 19.390eV) 0.3635955E+00 ( 9.894eV) 0.3051929E+00 ( 8.305eV) 0.2684734E+00 ( 7.306eV) -0.1819209E+00 ( -4.950eV) Brillouin zone point: 520 pathlength=143.160902 k =< 0.182 0.273 0.364> . =< 0.070 0.363 0.346> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522544E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358835E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685713E+01 ( 73.083eV) 0.2617167E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165559E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434355E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859045E+00 ( 26.828eV) 0.9004632E+00 ( 24.503eV) 0.8574554E+00 ( 23.333eV) 0.7649965E+00 ( 20.817eV) 0.4145594E+00 ( 11.281eV) 0.3311305E+00 ( 9.011eV) 0.2412032E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 521 == == Optimizing Brillouin Zone Point: 522 == == Optimizing Brillouin Zone Point: 523 == == Optimizing Brillouin Zone Point: 524 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.179846E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.101126E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.105921E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.125822E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 521 pathlength=143.308981 k =< 0.273 0.273 0.364> . =< 0.209 0.363 0.296> orbital energies: 0.3617968E+01 ( 98.451eV) 0.3595768E+01 ( 97.847eV) 0.3502298E+01 ( 95.303eV) 0.3416036E+01 ( 92.956eV) 0.3400938E+01 ( 92.545eV) 0.3273659E+01 ( 89.082eV) 0.3152100E+01 ( 85.774eV) 0.3107571E+01 ( 84.562eV) 0.3068938E+01 ( 83.511eV) 0.2942478E+01 ( 80.070eV) 0.2677965E+01 ( 72.872eV) 0.2672848E+01 ( 72.732eV) 0.2332284E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973657E+01 ( 53.706eV) 0.1959085E+01 ( 53.310eV) 0.1531572E+01 ( 41.677eV) 0.1397530E+01 ( 38.029eV) 0.1291800E+01 ( 35.152eV) 0.1288306E+01 ( 35.057eV) 0.1049243E+01 ( 28.552eV) 0.8480171E+00 ( 23.076eV) 0.8270167E+00 ( 22.504eV) 0.8021191E+00 ( 21.827eV) 0.4322636E+00 ( 11.763eV) 0.3692777E+00 ( 10.049eV) 0.1972908E+00 ( 5.369eV) -0.1932417E+00 ( -5.258eV) Brillouin zone point: 522 pathlength=143.457060 k =< 0.364 0.273 0.364> . =< 0.349 0.363 0.247> orbital energies: 0.3615913E+01 ( 98.395eV) 0.3554679E+01 ( 96.728eV) 0.3494344E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318663E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164235E+01 ( 86.104eV) 0.3034041E+01 ( 82.561eV) 0.3021375E+01 ( 82.216eV) 0.2863457E+01 ( 77.919eV) 0.2680608E+01 ( 72.944eV) 0.2667179E+01 ( 72.578eV) 0.2428079E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106488E+01 ( 57.321eV) 0.2080940E+01 ( 56.626eV) 0.2044358E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487805E+01 ( 40.486eV) 0.1453487E+01 ( 39.552eV) 0.1323526E+01 ( 36.015eV) 0.1291012E+01 ( 35.131eV) 0.1039762E+01 ( 28.294eV) 0.8597614E+00 ( 23.395eV) 0.8552660E+00 ( 23.273eV) 0.7807145E+00 ( 21.244eV) 0.4027455E+00 ( 10.959eV) 0.3850146E+00 ( 10.477eV) 0.1607496E+00 ( 4.374eV) -0.1740891E+00 ( -4.737eV) Brillouin zone point: 523 pathlength=143.605139 k =< 0.455 0.273 0.364> . =< 0.489 0.363 0.197> orbital energies: 0.3589475E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020243E+01 ( 27.762eV) 0.9249477E+00 ( 25.169eV) 0.8532656E+00 ( 23.219eV) 0.7952167E+00 ( 21.639eV) 0.3834296E+00 ( 10.434eV) 0.3191839E+00 ( 8.686eV) 0.1368720E+00 ( 3.725eV) -0.1390698E+00 ( -3.784eV) Brillouin zone point: 524 pathlength=143.753218 k =< 0.545 0.273 0.364> . =< 0.628 0.363 0.148> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424594E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839168E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180853E+01 ( 59.344eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214797E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922786E+00 ( 27.001eV) 0.8635476E+00 ( 23.499eV) 0.8170788E+00 ( 22.234eV) 0.3490163E+00 ( 9.497eV) 0.2317175E+00 ( 6.305eV) 0.1265144E+00 ( 3.443eV) -0.8968553E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 525 == == Optimizing Brillouin Zone Point: 526 == == Optimizing Brillouin Zone Point: 527 == == Optimizing Brillouin Zone Point: 528 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.120598E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.103328E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.842249E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.598975E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 525 pathlength=143.901298 k =< 0.636 0.273 0.364> . =< 0.768 0.363 0.099> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186631E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528048E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420406E+01 ( 65.863eV) 0.2214780E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044973E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350444E+00 ( 25.444eV) 0.7872024E+00 ( 21.421eV) 0.3123987E+00 ( 8.501eV) 0.1646355E+00 ( 4.480eV) 0.1132923E+00 ( 3.083eV) -0.3024915E-01 ( -0.823eV) Brillouin zone point: 526 pathlength=144.049377 k =< 0.727 0.273 0.364> . =< 0.907 0.363 0.049> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434972E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024122E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594624E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418596E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889839E+00 ( 26.912eV) 0.9376004E+00 ( 25.514eV) 0.7623227E+00 ( 20.744eV) 0.2854245E+00 ( 7.767eV) 0.1755513E+00 ( 4.777eV) 0.7781746E-01 ( 2.118eV) 0.6233420E-02 ( 0.170eV) Brillouin zone point: 527 pathlength=144.197456 k =< 0.818 0.273 0.364> . =< 1.047 0.363 0.000> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596425E+01 ( 97.864eV) 0.3428707E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018833E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425680E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141779E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716564E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007655E+01 ( 27.420eV) 0.8416471E+00 ( 22.903eV) 0.7424673E+00 ( 20.204eV) 0.2744097E+00 ( 7.467eV) 0.2176669E+00 ( 5.923eV) 0.1299354E+00 ( 3.536eV) -0.4717947E-01 ( -1.284eV) Brillouin zone point: 528 pathlength=144.345535 k =< 0.909 0.273 0.364> . =< 1.187 0.363 -0.049> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370928E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024002E+01 ( 82.288eV) 0.3011263E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803106E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293309E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026033E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347284E+01 ( 36.662eV) 0.1329529E+01 ( 36.179eV) 0.1059827E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051287E+00 ( 21.909eV) 0.7058399E+00 ( 19.207eV) 0.2885894E+00 ( 7.853eV) 0.2644991E+00 ( 7.197eV) 0.1910714E+00 ( 5.199eV) -0.1058520E+00 ( -2.880eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 529 == == Optimizing Brillouin Zone Point: 530 == == Optimizing Brillouin Zone Point: 531 == == Optimizing Brillouin Zone Point: 532 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.200311E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.175390E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.179483E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.188040E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 529 pathlength=145.882042 k =< 0.000 0.364 0.364> . =< -0.279 0.484 0.395> orbital energies: 0.3739542E+01 ( 101.759eV) 0.3546362E+01 ( 96.502eV) 0.3409674E+01 ( 92.783eV) 0.3409661E+01 ( 92.782eV) 0.3299654E+01 ( 89.789eV) 0.3020219E+01 ( 82.185eV) 0.3014123E+01 ( 82.019eV) 0.3014114E+01 ( 82.019eV) 0.2780537E+01 ( 75.663eV) 0.2752039E+01 ( 74.887eV) 0.2752035E+01 ( 74.887eV) 0.2658364E+01 ( 72.338eV) 0.2247777E+01 ( 61.166eV) 0.2202830E+01 ( 59.943eV) 0.2022247E+01 ( 55.029eV) 0.2019652E+01 ( 54.958eV) 0.2019652E+01 ( 54.958eV) 0.1792941E+01 ( 48.789eV) 0.1792936E+01 ( 48.789eV) 0.1726947E+01 ( 46.993eV) 0.1382119E+01 ( 37.610eV) 0.1318783E+01 ( 35.886eV) 0.1059088E+01 ( 28.819eV) 0.1059077E+01 ( 28.819eV) 0.7670265E+00 ( 20.872eV) 0.6603402E+00 ( 17.969eV) 0.2918200E+00 ( 7.941eV) 0.2918148E+00 ( 7.941eV) 0.2014772E+00 ( 5.483eV) -0.1161501E+00 ( -3.161eV) Brillouin zone point: 530 pathlength=146.030122 k =< 0.091 0.364 0.364> . =< -0.140 0.484 0.346> orbital energies: 0.3816570E+01 ( 103.855eV) 0.3560159E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422380E+01 ( 93.128eV) 0.3332981E+01 ( 90.696eV) 0.3033506E+01 ( 82.547eV) 0.2994739E+01 ( 81.492eV) 0.2988862E+01 ( 81.332eV) 0.2892717E+01 ( 78.715eV) 0.2873472E+01 ( 78.192eV) 0.2810467E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349511E+01 ( 63.934eV) 0.2213733E+01 ( 60.239eV) 0.2058234E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958786E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739056E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356384E+01 ( 36.909eV) 0.1302586E+01 ( 35.445eV) 0.1002131E+01 ( 27.270eV) 0.1000988E+01 ( 27.238eV) 0.8304289E+00 ( 22.597eV) 0.6834508E+00 ( 18.598eV) 0.3147913E+00 ( 8.566eV) 0.3040180E+00 ( 8.273eV) 0.2393723E+00 ( 6.514eV) -0.1516045E+00 ( -4.125eV) Brillouin zone point: 531 pathlength=146.178201 k =< 0.182 0.364 0.364> . =< 0.000 0.484 0.296> orbital energies: 0.3667144E+01 ( 99.789eV) 0.3561067E+01 ( 96.902eV) 0.3511337E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360191E+01 ( 91.436eV) 0.3187401E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031578E+01 ( 82.494eV) 0.2976724E+01 ( 81.001eV) 0.2851476E+01 ( 77.593eV) 0.2725869E+01 ( 74.175eV) 0.2533135E+01 ( 68.931eV) 0.2511030E+01 ( 68.329eV) 0.2161142E+01 ( 58.808eV) 0.2131363E+01 ( 57.998eV) 0.2030810E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906976E+01 ( 51.892eV) 0.1592623E+01 ( 43.338eV) 0.1535408E+01 ( 41.781eV) 0.1320863E+01 ( 35.943eV) 0.1300613E+01 ( 35.392eV) 0.9338274E+00 ( 25.411eV) 0.9273509E+00 ( 25.235eV) 0.9255251E+00 ( 25.185eV) 0.7310808E+00 ( 19.894eV) 0.3547663E+00 ( 9.654eV) 0.3484136E+00 ( 9.481eV) 0.2083210E+00 ( 5.669eV) -0.1710585E+00 ( -4.655eV) Brillouin zone point: 532 pathlength=146.326280 k =< 0.273 0.364 0.364> . =< 0.140 0.484 0.247> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554678E+01 ( 96.728eV) 0.3494343E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318663E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164235E+01 ( 86.104eV) 0.3034044E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863457E+01 ( 77.919eV) 0.2680608E+01 ( 72.944eV) 0.2667178E+01 ( 72.578eV) 0.2428080E+01 ( 66.072eV) 0.2212060E+01 ( 60.194eV) 0.2106490E+01 ( 57.321eV) 0.2080938E+01 ( 56.626eV) 0.2044358E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487805E+01 ( 40.486eV) 0.1453487E+01 ( 39.552eV) 0.1323526E+01 ( 36.015eV) 0.1291012E+01 ( 35.131eV) 0.1039762E+01 ( 28.294eV) 0.8597616E+00 ( 23.395eV) 0.8552663E+00 ( 23.273eV) 0.7807138E+00 ( 21.244eV) 0.4027499E+00 ( 10.959eV) 0.3850102E+00 ( 10.477eV) 0.1607493E+00 ( 4.374eV) -0.1740893E+00 ( -4.737eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 533 == == Optimizing Brillouin Zone Point: 534 == == Optimizing Brillouin Zone Point: 535 == == Optimizing Brillouin Zone Point: 536 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.818668E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.875257E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.109525E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.124820E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 533 pathlength=146.474359 k =< 0.364 0.364 0.364> . =< 0.279 0.484 0.197> orbital energies: 0.3667771E+01 ( 99.806eV) 0.3567114E+01 ( 97.067eV) 0.3395142E+01 ( 92.387eV) 0.3395141E+01 ( 92.387eV) 0.3330478E+01 ( 90.628eV) 0.3277782E+01 ( 89.194eV) 0.3277781E+01 ( 89.194eV) 0.2990074E+01 ( 81.365eV) 0.2990073E+01 ( 81.365eV) 0.2826378E+01 ( 76.910eV) 0.2698691E+01 ( 73.436eV) 0.2698691E+01 ( 73.436eV) 0.2437466E+01 ( 66.327eV) 0.2229567E+01 ( 60.670eV) 0.2229567E+01 ( 60.670eV) 0.2145863E+01 ( 58.392eV) 0.1917390E+01 ( 52.175eV) 0.1917390E+01 ( 52.175eV) 0.1444704E+01 ( 39.313eV) 0.1393093E+01 ( 37.908eV) 0.1393093E+01 ( 37.908eV) 0.1292842E+01 ( 35.180eV) 0.1080421E+01 ( 29.400eV) 0.8345346E+00 ( 22.709eV) 0.8150521E+00 ( 22.179eV) 0.8150511E+00 ( 22.179eV) 0.4094706E+00 ( 11.142eV) 0.4094705E+00 ( 11.142eV) 0.1199659E+00 ( 3.264eV) -0.1607775E+00 ( -4.375eV) Brillouin zone point: 534 pathlength=146.622438 k =< 0.455 0.364 0.364> . =< 0.419 0.484 0.148> orbital energies: 0.3645627E+01 ( 99.203eV) 0.3614643E+01 ( 98.360eV) 0.3394639E+01 ( 92.374eV) 0.3303942E+01 ( 89.906eV) 0.3300770E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150897E+01 ( 85.741eV) 0.2956157E+01 ( 80.442eV) 0.2870297E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666789E+01 ( 72.568eV) 0.2652160E+01 ( 72.170eV) 0.2535550E+01 ( 68.996eV) 0.2395658E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940235E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523986E+01 ( 41.470eV) 0.1422439E+01 ( 38.707eV) 0.1357281E+01 ( 36.934eV) 0.1287876E+01 ( 35.045eV) 0.1076809E+01 ( 29.302eV) 0.8640073E+00 ( 23.511eV) 0.8255607E+00 ( 22.465eV) 0.8210942E+00 ( 22.343eV) 0.4053742E+00 ( 11.031eV) 0.3603824E+00 ( 9.807eV) 0.9232348E-01 ( 2.512eV) -0.1317531E+00 ( -3.585eV) Brillouin zone point: 535 pathlength=146.770517 k =< 0.545 0.364 0.364> . =< 0.558 0.484 0.099> orbital energies: 0.3512992E+01 ( 95.594eV) 0.3501142E+01 ( 95.272eV) 0.3491820E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088981E+01 ( 84.056eV) 0.3065542E+01 ( 83.418eV) 0.3060671E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613016E+01 ( 71.104eV) 0.2609573E+01 ( 71.011eV) 0.2571451E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971564E+01 ( 53.649eV) 0.1934397E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433195E+01 ( 39.000eV) 0.1349867E+01 ( 36.732eV) 0.1226030E+01 ( 33.362eV) 0.1075494E+01 ( 29.266eV) 0.9371569E+00 ( 25.502eV) 0.8816826E+00 ( 23.992eV) 0.7926114E+00 ( 21.568eV) 0.3761661E+00 ( 10.236eV) 0.2787551E+00 ( 7.585eV) 0.8034206E-01 ( 2.186eV) -0.8864170E-01 ( -2.412eV) Brillouin zone point: 536 pathlength=146.918597 k =< 0.636 0.364 0.364> . =< 0.698 0.484 0.049> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396531E+01 ( 92.425eV) 0.3227369E+01 ( 87.822eV) 0.3082293E+01 ( 83.874eV) 0.3073875E+01 ( 83.645eV) 0.2915506E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778648E+01 ( 75.611eV) 0.2727716E+01 ( 74.226eV) 0.2620436E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497004E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275133E+01 ( 61.910eV) 0.2133806E+01 ( 58.064eV) 0.2000992E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437941E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150582E+01 ( 31.309eV) 0.1050825E+01 ( 28.595eV) 0.1020503E+01 ( 27.770eV) 0.9575321E+00 ( 26.056eV) 0.7551914E+00 ( 20.550eV) 0.3395226E+00 ( 9.239eV) 0.1928182E+00 ( 5.247eV) 0.8370938E-01 ( 2.278eV) -0.3527238E-01 ( -0.960eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 537 == == Optimizing Brillouin Zone Point: 538 == == Optimizing Brillouin Zone Point: 539 == == Optimizing Brillouin Zone Point: 540 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.117598E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.994759E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.790393E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.192762E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 537 pathlength=147.066676 k =< 0.727 0.364 0.364> . =< 0.838 0.484 0.000> orbital energies: 0.3642685E+01 ( 99.123eV) 0.3450417E+01 ( 93.891eV) 0.3419967E+01 ( 93.063eV) 0.3317861E+01 ( 90.284eV) 0.3087153E+01 ( 84.006eV) 0.3083981E+01 ( 83.920eV) 0.2970689E+01 ( 80.837eV) 0.2897579E+01 ( 78.848eV) 0.2664782E+01 ( 72.513eV) 0.2652397E+01 ( 72.176eV) 0.2598644E+01 ( 70.713eV) 0.2447415E+01 ( 66.598eV) 0.2436234E+01 ( 66.294eV) 0.2313800E+01 ( 62.962eV) 0.2276010E+01 ( 61.934eV) 0.2213728E+01 ( 60.239eV) 0.2044342E+01 ( 55.630eV) 0.1988768E+01 ( 54.118eV) 0.1782752E+01 ( 48.512eV) 0.1447326E+01 ( 39.384eV) 0.1425371E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083770E+01 ( 29.491eV) 0.1026486E+01 ( 27.932eV) 0.9362832E+00 ( 25.478eV) 0.7241044E+00 ( 19.704eV) 0.3081959E+00 ( 8.387eV) 0.1499888E+00 ( 4.081eV) 0.7689527E-01 ( 2.092eV) 0.1670479E-01 ( 0.455eV) Brillouin zone point: 538 pathlength=147.214755 k =< 0.818 0.364 0.364> . =< 0.977 0.484 -0.049> orbital energies: 0.3586194E+01 ( 97.586eV) 0.3563515E+01 ( 96.969eV) 0.3527413E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023411E+01 ( 82.272eV) 0.2875775E+01 ( 78.254eV) 0.2707047E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472224E+01 ( 67.273eV) 0.2337998E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177798E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930313E+01 ( 52.527eV) 0.1773472E+01 ( 48.259eV) 0.1555961E+01 ( 42.340eV) 0.1398300E+01 ( 38.050eV) 0.1274071E+01 ( 34.670eV) 0.1094849E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231271E+00 ( 22.399eV) 0.7034936E+00 ( 19.143eV) 0.2883831E+00 ( 7.847eV) 0.1926473E+00 ( 5.242eV) 0.9013971E-01 ( 2.453eV) -0.5302611E-02 ( -0.144eV) Brillouin zone point: 539 pathlength=147.362834 k =< 0.909 0.364 0.364> . =< 1.117 0.484 -0.099> orbital energies: 0.3804435E+01 ( 103.525eV) 0.3585908E+01 ( 97.578eV) 0.3444528E+01 ( 93.731eV) 0.3325957E+01 ( 90.505eV) 0.3257080E+01 ( 88.630eV) 0.3145359E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943288E+01 ( 80.092eV) 0.2742800E+01 ( 74.636eV) 0.2628599E+01 ( 71.528eV) 0.2617365E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289508E+01 ( 62.301eV) 0.2228917E+01 ( 60.652eV) 0.2175464E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846873E+01 ( 50.256eV) 0.1764975E+01 ( 48.028eV) 0.1675745E+01 ( 45.600eV) 0.1374697E+01 ( 37.408eV) 0.1337242E+01 ( 36.388eV) 0.1088058E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561999E+00 ( 20.577eV) 0.6816297E+00 ( 18.548eV) 0.2826478E+00 ( 7.691eV) 0.2540844E+00 ( 6.914eV) 0.1433306E+00 ( 3.900eV) -0.6593122E-01 ( -1.794eV) Brillouin zone point: 540 pathlength=148.899341 k =< 0.000 0.455 0.364> . =< -0.349 0.605 0.346> orbital energies: 0.3737753E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444534E+01 ( 93.731eV) 0.3325943E+01 ( 90.504eV) 0.3257087E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505736E+01 ( 68.185eV) 0.2289512E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083635E+01 ( 29.487eV) 0.7562001E+00 ( 20.577eV) 0.6816303E+00 ( 18.548eV) 0.2826425E+00 ( 7.691eV) 0.2540896E+00 ( 6.914eV) 0.1433304E+00 ( 3.900eV) -0.6593183E-01 ( -1.794eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 541 == == Optimizing Brillouin Zone Point: 542 == == Optimizing Brillouin Zone Point: 543 == == Optimizing Brillouin Zone Point: 544 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.177935E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.179061E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.179467E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.962920E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 541 pathlength=149.047420 k =< 0.091 0.455 0.364> . =< -0.209 0.605 0.296> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587429E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3023999E+01 ( 82.288eV) 0.3011258E+01 ( 81.941eV) 0.2901504E+01 ( 78.955eV) 0.2853520E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631857E+01 ( 71.617eV) 0.2621537E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347283E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051273E+00 ( 21.909eV) 0.7058418E+00 ( 19.207eV) 0.2885925E+00 ( 7.853eV) 0.2644984E+00 ( 7.197eV) 0.1910697E+00 ( 5.199eV) -0.1058524E+00 ( -2.880eV) Brillouin zone point: 542 pathlength=149.195500 k =< 0.182 0.455 0.364> . =< -0.070 0.605 0.247> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972852E+01 ( 80.896eV) 0.2958103E+01 ( 80.495eV) 0.2907476E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357481E+00 ( 25.463eV) 0.8928280E+00 ( 24.295eV) 0.7510077E+00 ( 20.436eV) 0.3331648E+00 ( 9.066eV) 0.2762785E+00 ( 7.518eV) 0.1847532E+00 ( 5.027eV) -0.1304453E+00 ( -3.550eV) Brillouin zone point: 543 pathlength=149.343579 k =< 0.273 0.455 0.364> . =< 0.070 0.605 0.197> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562202E+01 ( 96.933eV) 0.3478311E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996583E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549221E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022399E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330753E+01 ( 36.212eV) 0.1277536E+01 ( 34.764eV) 0.1020244E+01 ( 27.762eV) 0.9249478E+00 ( 25.169eV) 0.8532651E+00 ( 23.219eV) 0.7952173E+00 ( 21.639eV) 0.3834299E+00 ( 10.434eV) 0.3191839E+00 ( 8.686eV) 0.1368720E+00 ( 3.725eV) -0.1390696E+00 ( -3.784eV) Brillouin zone point: 544 pathlength=149.491658 k =< 0.364 0.455 0.364> . =< 0.209 0.605 0.148> orbital energies: 0.3614643E+01 ( 98.360eV) 0.3571515E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303942E+01 ( 89.906eV) 0.3300770E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150898E+01 ( 85.741eV) 0.2956158E+01 ( 80.442eV) 0.2870297E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666789E+01 ( 72.568eV) 0.2652160E+01 ( 72.170eV) 0.2535550E+01 ( 68.996eV) 0.2395658E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853085E+01 ( 50.425eV) 0.1523986E+01 ( 41.470eV) 0.1422439E+01 ( 38.707eV) 0.1357281E+01 ( 36.934eV) 0.1287876E+01 ( 35.045eV) 0.1076809E+01 ( 29.302eV) 0.8640071E+00 ( 23.511eV) 0.8255605E+00 ( 22.465eV) 0.8210945E+00 ( 22.343eV) 0.4053745E+00 ( 11.031eV) 0.3603822E+00 ( 9.807eV) 0.9232347E-01 ( 2.512eV) -0.1317531E+00 ( -3.585eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 545 == == Optimizing Brillouin Zone Point: 546 == == Optimizing Brillouin Zone Point: 547 == == Optimizing Brillouin Zone Point: 548 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.932749E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.102777E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.113989E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.115371E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 545 pathlength=149.639737 k =< 0.455 0.455 0.364> . =< 0.349 0.605 0.099> orbital energies: 0.3622201E+01 ( 98.566eV) 0.3583382E+01 ( 97.510eV) 0.3354176E+01 ( 91.272eV) 0.3274792E+01 ( 89.112eV) 0.3270773E+01 ( 89.003eV) 0.3168273E+01 ( 86.214eV) 0.3148342E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790185E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670776E+01 ( 72.676eV) 0.2667018E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303670E+01 ( 62.687eV) 0.2165196E+01 ( 58.918eV) 0.1918695E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490997E+01 ( 40.572eV) 0.1471137E+01 ( 40.032eV) 0.1389084E+01 ( 37.799eV) 0.1289449E+01 ( 35.088eV) 0.1072875E+01 ( 29.195eV) 0.8684493E+00 ( 23.632eV) 0.8518541E+00 ( 23.180eV) 0.7963981E+00 ( 21.671eV) 0.3800005E+00 ( 10.340eV) 0.3784863E+00 ( 10.299eV) 0.6086254E-01 ( 1.656eV) -0.1093580E+00 ( -2.976eV) Brillouin zone point: 546 pathlength=149.787816 k =< 0.545 0.455 0.364> . =< 0.489 0.605 0.049> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084746E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597944E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467205E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069418E+01 ( 29.101eV) 0.9344071E+00 ( 25.427eV) 0.8462993E+00 ( 23.029eV) 0.8075184E+00 ( 21.974eV) 0.3620764E+00 ( 9.853eV) 0.3172441E+00 ( 8.633eV) 0.4675751E-01 ( 1.272eV) -0.7431447E-01 ( -2.022eV) Brillouin zone point: 547 pathlength=149.935895 k =< 0.636 0.455 0.364> . =< 0.628 0.605 0.000> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323806E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028283E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597780E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480991E+01 ( 67.512eV) 0.2451174E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091618E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396712E+01 ( 38.007eV) 0.1176187E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936582E+00 ( 24.318eV) 0.7933581E+00 ( 21.589eV) 0.3232431E+00 ( 8.796eV) 0.2409995E+00 ( 6.558eV) 0.5429163E-01 ( 1.477eV) -0.3281642E-01 ( -0.893eV) Brillouin zone point: 548 pathlength=150.083975 k =< 0.727 0.455 0.364> . =< 0.768 0.605 -0.049> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243410E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024120E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767882E+01 ( 75.318eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889869E+00 ( 26.912eV) 0.9376002E+00 ( 25.514eV) 0.7623237E+00 ( 20.744eV) 0.2854239E+00 ( 7.767eV) 0.1755556E+00 ( 4.777eV) 0.7781350E-01 ( 2.117eV) 0.6233992E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 549 == == Optimizing Brillouin Zone Point: 550 == == Optimizing Brillouin Zone Point: 551 == == Optimizing Brillouin Zone Point: 552 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.105583E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.829065E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.193849E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.181978E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 549 pathlength=150.232054 k =< 0.818 0.455 0.364> . =< 0.907 0.605 -0.099> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161278E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896518E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643991E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179771E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369942E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065319E+01 ( 28.989eV) 0.8217703E+00 ( 22.362eV) 0.7403266E+00 ( 20.145eV) 0.2591347E+00 ( 7.051eV) 0.1899594E+00 ( 5.169eV) 0.5370478E-01 ( 1.461eV) 0.4040620E-01 ( 1.100eV) Brillouin zone point: 550 pathlength=150.380133 k =< 0.909 0.455 0.364> . =< 1.047 0.605 -0.148> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192741E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398188E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347804E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464882E+00 ( 20.313eV) 0.7152407E+00 ( 19.463eV) 0.2509483E+00 ( 6.829eV) 0.2453242E+00 ( 6.676eV) 0.9129835E-01 ( 2.484eV) -0.1259569E-01 ( -0.343eV) Brillouin zone point: 551 pathlength=151.916640 k =< 0.000 0.545 0.364> . =< -0.419 0.725 0.296> orbital energies: 0.3586199E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082595E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707050E+01 ( 73.663eV) 0.2553185E+01 ( 69.476eV) 0.2537530E+01 ( 69.050eV) 0.2472228E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297632E+01 ( 62.522eV) 0.2264659E+01 ( 61.625eV) 0.2177799E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773476E+01 ( 48.259eV) 0.1555961E+01 ( 42.340eV) 0.1398302E+01 ( 38.050eV) 0.1274069E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071174E+01 ( 29.148eV) 0.8231298E+00 ( 22.399eV) 0.7034937E+00 ( 19.143eV) 0.2883778E+00 ( 7.847eV) 0.1926518E+00 ( 5.242eV) 0.9013931E-01 ( 2.453eV) -0.5302614E-02 ( -0.144eV) Brillouin zone point: 552 pathlength=152.064719 k =< 0.091 0.545 0.364> . =< -0.279 0.725 0.247> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596429E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864002E+01 ( 77.934eV) 0.2779755E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594035E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081056E+01 ( 29.417eV) 0.1007656E+01 ( 27.420eV) 0.8416484E+00 ( 22.903eV) 0.7424681E+00 ( 20.204eV) 0.2744070E+00 ( 7.467eV) 0.2176701E+00 ( 5.923eV) 0.1299346E+00 ( 3.536eV) -0.4718016E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 553 == == Optimizing Brillouin Zone Point: 554 == == Optimizing Brillouin Zone Point: 555 == == Optimizing Brillouin Zone Point: 556 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.189151E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.199319E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.986490E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.964431E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 553 pathlength=152.212798 k =< 0.182 0.545 0.364> . =< -0.140 0.725 0.197> orbital energies: 0.3687836E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011250E+01 ( 81.941eV) 0.2995376E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883126E+01 ( 78.454eV) 0.2639126E+01 ( 71.815eV) 0.2576750E+01 ( 70.118eV) 0.2540584E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443527E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344932E+01 ( 36.598eV) 0.1252881E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398015E+00 ( 25.574eV) 0.8715473E+00 ( 23.716eV) 0.8119980E+00 ( 22.096eV) 0.2959311E+00 ( 8.053eV) 0.2107902E+00 ( 5.736eV) 0.1568682E+00 ( 4.269eV) -0.7583433E-01 ( -2.064eV) Brillouin zone point: 554 pathlength=152.360878 k =< 0.273 0.545 0.364> . =< 0.000 0.725 0.148> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424594E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140970E+01 ( 85.471eV) 0.3006082E+01 ( 81.800eV) 0.2998197E+01 ( 81.586eV) 0.2951963E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465291E+01 ( 67.084eV) 0.2180853E+01 ( 59.344eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214796E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922785E+00 ( 27.001eV) 0.8635472E+00 ( 23.499eV) 0.8170790E+00 ( 22.234eV) 0.3490164E+00 ( 9.497eV) 0.2317176E+00 ( 6.305eV) 0.1265140E+00 ( 3.443eV) -0.8968570E-01 ( -2.440eV) Brillouin zone point: 555 pathlength=152.508957 k =< 0.364 0.545 0.364> . =< 0.140 0.725 0.099> orbital energies: 0.3512994E+01 ( 95.594eV) 0.3501140E+01 ( 95.272eV) 0.3491820E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065540E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920746E+01 ( 79.478eV) 0.2776222E+01 ( 75.545eV) 0.2752219E+01 ( 74.892eV) 0.2613017E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971564E+01 ( 53.649eV) 0.1934397E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433195E+01 ( 39.000eV) 0.1349867E+01 ( 36.732eV) 0.1226030E+01 ( 33.362eV) 0.1075494E+01 ( 29.266eV) 0.9371568E+00 ( 25.502eV) 0.8816824E+00 ( 23.992eV) 0.7926115E+00 ( 21.568eV) 0.3761661E+00 ( 10.236eV) 0.2787553E+00 ( 7.585eV) 0.8034189E-01 ( 2.186eV) -0.8864211E-01 ( -2.412eV) Brillouin zone point: 556 pathlength=152.657036 k =< 0.455 0.545 0.364> . =< 0.279 0.725 0.049> orbital energies: 0.3683673E+01 ( 100.239eV) 0.3452676E+01 ( 93.953eV) 0.3426225E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597943E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467205E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069417E+01 ( 29.101eV) 0.9344070E+00 ( 25.427eV) 0.8463001E+00 ( 23.029eV) 0.8075181E+00 ( 21.974eV) 0.3620769E+00 ( 9.853eV) 0.3172435E+00 ( 8.633eV) 0.4675749E-01 ( 1.272eV) -0.7431444E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 557 == == Optimizing Brillouin Zone Point: 558 == == Optimizing Brillouin Zone Point: 559 == == Optimizing Brillouin Zone Point: 560 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.973057E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.111798E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.979767E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.957645E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 557 pathlength=152.805115 k =< 0.545 0.545 0.364> . =< 0.419 0.725 0.000> orbital energies: 0.3498627E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433004E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124415E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038679E+01 ( 82.687eV) 0.2858201E+01 ( 77.776eV) 0.2837327E+01 ( 77.208eV) 0.2734081E+01 ( 74.399eV) 0.2610931E+01 ( 71.048eV) 0.2561143E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400875E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991592E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456061E+01 ( 39.622eV) 0.1416281E+01 ( 38.539eV) 0.1231774E+01 ( 33.519eV) 0.1056500E+01 ( 28.749eV) 0.9415122E+00 ( 25.620eV) 0.9075084E+00 ( 24.695eV) 0.7715030E+00 ( 20.994eV) 0.3541674E+00 ( 9.637eV) 0.2936417E+00 ( 7.990eV) 0.3498321E-01 ( 0.952eV) -0.5226555E-01 ( -1.422eV) Brillouin zone point: 558 pathlength=152.953194 k =< 0.636 0.545 0.364> . =< 0.558 0.725 -0.049> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323806E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748939E+01 ( 74.803eV) 0.2597780E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480992E+01 ( 67.512eV) 0.2451174E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945940E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396712E+01 ( 38.007eV) 0.1176188E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936575E+00 ( 24.318eV) 0.7933585E+00 ( 21.589eV) 0.3232432E+00 ( 8.796eV) 0.2409997E+00 ( 6.558eV) 0.5429097E-01 ( 1.477eV) -0.3281646E-01 ( -0.893eV) Brillouin zone point: 559 pathlength=153.101273 k =< 0.727 0.545 0.364> . =< 0.698 0.725 -0.099> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881845E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542465E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752320E+00 ( 26.538eV) 0.8851537E+00 ( 24.086eV) 0.8412965E+00 ( 22.893eV) 0.2675894E+00 ( 7.282eV) 0.1959036E+00 ( 5.331eV) 0.9417545E-01 ( 2.563eV) -0.1472792E-01 ( -0.401eV) Brillouin zone point: 560 pathlength=153.249353 k =< 0.818 0.545 0.364> . =< 0.838 0.725 -0.148> orbital energies: 0.3729587E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299165E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991955E+01 ( 81.416eV) 0.2819193E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570174E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617922E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938071E+00 ( 27.043eV) 0.8451250E+00 ( 22.997eV) 0.8211541E+00 ( 22.345eV) 0.2231024E+00 ( 6.071eV) 0.1984514E+00 ( 5.400eV) 0.9540671E-01 ( 2.596eV) 0.1101557E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 561 == == Optimizing Brillouin Zone Point: 562 == == Optimizing Brillouin Zone Point: 563 == == Optimizing Brillouin Zone Point: 564 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.896834E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.192273E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.184359E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.189698E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 50.1235524361658 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 561 pathlength=153.397432 k =< 0.909 0.545 0.364> . =< 0.977 0.725 -0.197> orbital energies: 0.3608527E+01 ( 98.194eV) 0.3590255E+01 ( 97.697eV) 0.3500878E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024925E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217731E+00 ( 22.362eV) 0.7403254E+00 ( 20.145eV) 0.2591304E+00 ( 7.051eV) 0.1899630E+00 ( 5.169eV) 0.5370506E-01 ( 1.461eV) 0.4040533E-01 ( 1.099eV) Brillouin zone point: 562 pathlength=154.933939 k =< 0.000 0.636 0.364> . =< -0.489 0.846 0.247> orbital energies: 0.3642690E+01 ( 99.123eV) 0.3450405E+01 ( 93.891eV) 0.3419972E+01 ( 93.063eV) 0.3317862E+01 ( 90.284eV) 0.3087126E+01 ( 84.006eV) 0.3083993E+01 ( 83.920eV) 0.2970688E+01 ( 80.837eV) 0.2897577E+01 ( 78.848eV) 0.2664785E+01 ( 72.513eV) 0.2652393E+01 ( 72.176eV) 0.2598645E+01 ( 70.713eV) 0.2447416E+01 ( 66.598eV) 0.2436229E+01 ( 66.294eV) 0.2313805E+01 ( 62.962eV) 0.2276010E+01 ( 61.934eV) 0.2213735E+01 ( 60.239eV) 0.2044344E+01 ( 55.630eV) 0.1988765E+01 ( 54.117eV) 0.1782755E+01 ( 48.512eV) 0.1447326E+01 ( 39.384eV) 0.1425377E+01 ( 38.787eV) 0.1183082E+01 ( 32.194eV) 0.1083779E+01 ( 29.491eV) 0.1026476E+01 ( 27.932eV) 0.9362879E+00 ( 25.478eV) 0.7241043E+00 ( 19.704eV) 0.3081905E+00 ( 8.386eV) 0.1499912E+00 ( 4.082eV) 0.7689594E-01 ( 2.092eV) 0.1670510E-01 ( 0.455eV) Brillouin zone point: 563 pathlength=155.082018 k =< 0.091 0.636 0.364> . =< -0.349 0.846 0.197> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594627E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000245E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889830E+00 ( 26.912eV) 0.9376036E+00 ( 25.514eV) 0.7623228E+00 ( 20.744eV) 0.2854200E+00 ( 7.767eV) 0.1755541E+00 ( 4.777eV) 0.7781744E-01 ( 2.118eV) 0.6233787E-02 ( 0.170eV) Brillouin zone point: 564 pathlength=155.230097 k =< 0.182 0.636 0.364> . =< -0.209 0.846 0.148> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047584E+01 ( 28.506eV) 0.9752343E+00 ( 26.538eV) 0.8851539E+00 ( 24.086eV) 0.8412947E+00 ( 22.893eV) 0.2675882E+00 ( 7.282eV) 0.1959007E+00 ( 5.331eV) 0.9417909E-01 ( 2.563eV) -0.1472803E-01 ( -0.401eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 565 == == Optimizing Brillouin Zone Point: 566 == == Optimizing Brillouin Zone Point: 567 == == Optimizing Brillouin Zone Point: 568 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.185944E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.880602E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.880700E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.791158E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 565 pathlength=155.378177 k =< 0.273 0.636 0.364> . =< -0.070 0.846 0.099> orbital energies: 0.3528469E+01 ( 96.015eV) 0.3522809E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186631E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528049E+01 ( 68.792eV) 0.2455171E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214780E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044973E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350444E+00 ( 25.444eV) 0.7872027E+00 ( 21.421eV) 0.3123988E+00 ( 8.501eV) 0.1646355E+00 ( 4.480eV) 0.1132919E+00 ( 3.083eV) -0.3024904E-01 ( -0.823eV) Brillouin zone point: 566 pathlength=155.526256 k =< 0.364 0.636 0.364> . =< 0.070 0.846 0.049> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396531E+01 ( 92.425eV) 0.3227369E+01 ( 87.822eV) 0.3082293E+01 ( 83.874eV) 0.3073875E+01 ( 83.645eV) 0.2915507E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778648E+01 ( 75.611eV) 0.2727715E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497004E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275133E+01 ( 61.910eV) 0.2133806E+01 ( 58.064eV) 0.2000992E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437941E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150582E+01 ( 31.309eV) 0.1050825E+01 ( 28.595eV) 0.1020503E+01 ( 27.770eV) 0.9575320E+00 ( 26.056eV) 0.7551917E+00 ( 20.550eV) 0.3395227E+00 ( 9.239eV) 0.1928181E+00 ( 5.247eV) 0.8370930E-01 ( 2.278eV) -0.3527231E-01 ( -0.960eV) Brillouin zone point: 567 pathlength=155.674335 k =< 0.455 0.636 0.364> . =< 0.209 0.846 0.000> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287764E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597780E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480992E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056484E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396713E+01 ( 38.007eV) 0.1176187E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936581E+00 ( 24.318eV) 0.7933584E+00 ( 21.589eV) 0.3232435E+00 ( 8.796eV) 0.2409994E+00 ( 6.558eV) 0.5429126E-01 ( 1.477eV) -0.3281616E-01 ( -0.893eV) Brillouin zone point: 568 pathlength=155.822414 k =< 0.545 0.636 0.364> . =< 0.349 0.846 -0.049> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480992E+01 ( 67.512eV) 0.2451174E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396713E+01 ( 38.007eV) 0.1176188E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936579E+00 ( 24.318eV) 0.7933587E+00 ( 21.589eV) 0.3232434E+00 ( 8.796eV) 0.2409996E+00 ( 6.558eV) 0.5429040E-01 ( 1.477eV) -0.3281567E-01 ( -0.893eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 569 == == Optimizing Brillouin Zone Point: 570 == == Optimizing Brillouin Zone Point: 571 == == Optimizing Brillouin Zone Point: 572 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.997701E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.882178E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.861820E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.958087E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 1.577586085607830E-004 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 569 pathlength=155.970493 k =< 0.636 0.636 0.364> . =< 0.489 0.846 -0.099> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396531E+01 ( 92.425eV) 0.3227369E+01 ( 87.822eV) 0.3082294E+01 ( 83.874eV) 0.3073874E+01 ( 83.645eV) 0.2915506E+01 ( 79.336eV) 0.2908782E+01 ( 79.153eV) 0.2778648E+01 ( 75.611eV) 0.2727715E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497004E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275133E+01 ( 61.910eV) 0.2133806E+01 ( 58.064eV) 0.2000992E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437941E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150582E+01 ( 31.309eV) 0.1050825E+01 ( 28.595eV) 0.1020502E+01 ( 27.770eV) 0.9575316E+00 ( 26.056eV) 0.7551919E+00 ( 20.550eV) 0.3395226E+00 ( 9.239eV) 0.1928183E+00 ( 5.247eV) 0.8370922E-01 ( 2.278eV) -0.3527227E-01 ( -0.960eV) Brillouin zone point: 570 pathlength=156.118572 k =< 0.727 0.636 0.364> . =< 0.628 0.846 -0.148> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800710E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528049E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214780E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044974E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350440E+00 ( 25.444eV) 0.7872028E+00 ( 21.421eV) 0.3123988E+00 ( 8.501eV) 0.1646355E+00 ( 4.480eV) 0.1132921E+00 ( 3.083eV) -0.3024884E-01 ( -0.823eV) Brillouin zone point: 571 pathlength=156.266652 k =< 0.818 0.636 0.364> . =< 0.768 0.846 -0.197> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752345E+00 ( 26.538eV) 0.8851534E+00 ( 24.086eV) 0.8412943E+00 ( 22.893eV) 0.2675886E+00 ( 7.282eV) 0.1959002E+00 ( 5.331eV) 0.9417888E-01 ( 2.563eV) -0.1472807E-01 ( -0.401eV) Brillouin zone point: 572 pathlength=156.414731 k =< 0.909 0.636 0.364> . =< 0.907 0.846 -0.247> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482509E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594628E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215563E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000245E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889832E+00 ( 26.912eV) 0.9376044E+00 ( 25.514eV) 0.7623226E+00 ( 20.744eV) 0.2854200E+00 ( 7.767eV) 0.1755547E+00 ( 4.777eV) 0.7781672E-01 ( 2.118eV) 0.6233848E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 573 == == Optimizing Brillouin Zone Point: 574 == == Optimizing Brillouin Zone Point: 575 == == Optimizing Brillouin Zone Point: 576 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.178969E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.172306E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.169592E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.172771E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 573 pathlength=157.951238 k =< 0.000 0.727 0.364> . =< -0.558 0.967 0.197> orbital energies: 0.3591151E+01 ( 97.721eV) 0.3453030E+01 ( 93.962eV) 0.3396538E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082292E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620437E+01 ( 71.306eV) 0.2539356E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997052E+01 ( 54.343eV) 0.1720839E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050832E+01 ( 28.595eV) 0.1020502E+01 ( 27.769eV) 0.9575234E+00 ( 26.056eV) 0.7551912E+00 ( 20.550eV) 0.3395169E+00 ( 9.239eV) 0.1928173E+00 ( 5.247eV) 0.8371263E-01 ( 2.278eV) -0.3527192E-01 ( -0.960eV) Brillouin zone point: 574 pathlength=158.099317 k =< 0.091 0.727 0.364> . =< -0.419 0.967 0.148> orbital energies: 0.3528474E+01 ( 96.015eV) 0.3522805E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074251E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999579E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605019E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176589E+01 ( 59.228eV) 0.2044969E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023659E+01 ( 27.855eV) 0.9350374E+00 ( 25.444eV) 0.7872021E+00 ( 21.421eV) 0.3123936E+00 ( 8.501eV) 0.1646370E+00 ( 4.480eV) 0.1132931E+00 ( 3.083eV) -0.3024816E-01 ( -0.823eV) Brillouin zone point: 575 pathlength=158.247396 k =< 0.182 0.727 0.364> . =< -0.279 0.967 0.099> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659152E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521490E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055076E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543039E+01 ( 41.989eV) 0.1367858E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752317E+00 ( 26.538eV) 0.8851518E+00 ( 24.086eV) 0.8412943E+00 ( 22.893eV) 0.2675868E+00 ( 7.281eV) 0.1959014E+00 ( 5.331eV) 0.9417880E-01 ( 2.563eV) -0.1472773E-01 ( -0.401eV) Brillouin zone point: 576 pathlength=158.395475 k =< 0.273 0.727 0.364> . =< -0.140 0.967 0.049> orbital energies: 0.3554160E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084020E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024122E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767884E+01 ( 75.319eV) 0.2654001E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267174E+01 ( 61.693eV) 0.2215562E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889839E+00 ( 26.912eV) 0.9376002E+00 ( 25.514eV) 0.7623233E+00 ( 20.744eV) 0.2854239E+00 ( 7.767eV) 0.1755509E+00 ( 4.777eV) 0.7781760E-01 ( 2.118eV) 0.6234045E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 577 == == Optimizing Brillouin Zone Point: 578 == == Optimizing Brillouin Zone Point: 579 == == Optimizing Brillouin Zone Point: 580 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.826621E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.843216E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.797980E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.755818E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 577 pathlength=158.543555 k =< 0.364 0.727 0.364> . =< 0.000 0.967 0.000> orbital energies: 0.3642689E+01 ( 99.123eV) 0.3450411E+01 ( 93.891eV) 0.3419966E+01 ( 93.063eV) 0.3317863E+01 ( 90.284eV) 0.3087153E+01 ( 84.006eV) 0.3083981E+01 ( 83.920eV) 0.2970689E+01 ( 80.837eV) 0.2897580E+01 ( 78.848eV) 0.2664782E+01 ( 72.513eV) 0.2652397E+01 ( 72.176eV) 0.2598643E+01 ( 70.713eV) 0.2447414E+01 ( 66.598eV) 0.2436234E+01 ( 66.294eV) 0.2313800E+01 ( 62.962eV) 0.2276011E+01 ( 61.934eV) 0.2213728E+01 ( 60.239eV) 0.2044342E+01 ( 55.630eV) 0.1988767E+01 ( 54.118eV) 0.1782752E+01 ( 48.512eV) 0.1447326E+01 ( 39.384eV) 0.1425371E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083770E+01 ( 29.491eV) 0.1026486E+01 ( 27.932eV) 0.9362829E+00 ( 25.478eV) 0.7241047E+00 ( 19.704eV) 0.3081960E+00 ( 8.387eV) 0.1499888E+00 ( 4.081eV) 0.7689495E-01 ( 2.092eV) 0.1670504E-01 ( 0.455eV) Brillouin zone point: 578 pathlength=158.691634 k =< 0.455 0.727 0.364> . =< 0.140 0.967 -0.049> orbital energies: 0.3554157E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434970E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024121E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418593E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512834E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889868E+00 ( 26.912eV) 0.9375997E+00 ( 25.514eV) 0.7623239E+00 ( 20.744eV) 0.2854248E+00 ( 7.767eV) 0.1755547E+00 ( 4.777eV) 0.7781329E-01 ( 2.117eV) 0.6233871E-02 ( 0.170eV) Brillouin zone point: 579 pathlength=158.839713 k =< 0.545 0.727 0.364> . =< 0.279 0.967 -0.099> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391470E+01 ( 92.287eV) 0.3334772E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108925E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995672E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752319E+00 ( 26.538eV) 0.8851539E+00 ( 24.086eV) 0.8412969E+00 ( 22.893eV) 0.2675894E+00 ( 7.282eV) 0.1959035E+00 ( 5.331eV) 0.9417556E-01 ( 2.563eV) -0.1472759E-01 ( -0.401eV) Brillouin zone point: 580 pathlength=158.987792 k =< 0.636 0.727 0.364> . =< 0.419 0.967 -0.148> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999581E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528049E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214780E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044973E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350440E+00 ( 25.444eV) 0.7872028E+00 ( 21.421eV) 0.3123987E+00 ( 8.501eV) 0.1646358E+00 ( 4.480eV) 0.1132918E+00 ( 3.083eV) -0.3024899E-01 ( -0.823eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 581 == == Optimizing Brillouin Zone Point: 582 == == Optimizing Brillouin Zone Point: 583 == == Optimizing Brillouin Zone Point: 584 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.881232E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.881093E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.791730E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.182254E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 0.928025952152794 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 4.394902471100345E-009 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 581 pathlength=159.135871 k =< 0.727 0.727 0.364> . =< 0.558 0.967 -0.197> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396533E+01 ( 92.425eV) 0.3227366E+01 ( 87.822eV) 0.3082290E+01 ( 83.874eV) 0.3073876E+01 ( 83.645eV) 0.2915510E+01 ( 79.336eV) 0.2908784E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620437E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497001E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275128E+01 ( 61.910eV) 0.2133810E+01 ( 58.064eV) 0.2000989E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720839E+01 ( 46.827eV) 0.1437943E+01 ( 39.129eV) 0.1377425E+01 ( 37.482eV) 0.1150590E+01 ( 31.309eV) 0.1050827E+01 ( 28.595eV) 0.1020495E+01 ( 27.769eV) 0.9575315E+00 ( 26.056eV) 0.7551909E+00 ( 20.550eV) 0.3395226E+00 ( 9.239eV) 0.1928139E+00 ( 5.247eV) 0.8371294E-01 ( 2.278eV) -0.3527242E-01 ( -0.960eV) Brillouin zone point: 582 pathlength=159.283950 k =< 0.818 0.727 0.364> . =< 0.698 0.967 -0.247> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028283E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056482E+01 ( 55.960eV) 0.1945940E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008726E+01 ( 27.449eV) 0.8936563E+00 ( 24.318eV) 0.7933563E+00 ( 21.588eV) 0.3232431E+00 ( 8.796eV) 0.2409946E+00 ( 6.558eV) 0.5429525E-01 ( 1.477eV) -0.3281646E-01 ( -0.893eV) Brillouin zone point: 583 pathlength=159.432030 k =< 0.909 0.727 0.364> . =< 0.838 0.967 -0.296> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597775E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936548E+00 ( 24.318eV) 0.7933568E+00 ( 21.589eV) 0.3232393E+00 ( 8.796eV) 0.2409976E+00 ( 6.558eV) 0.5429421E-01 ( 1.477eV) -0.3281575E-01 ( -0.893eV) Brillouin zone point: 584 pathlength=160.968537 k =< 0.000 0.818 0.364> . =< -0.628 1.088 0.148> orbital energies: 0.3512995E+01 ( 95.594eV) 0.3501143E+01 ( 95.272eV) 0.3491813E+01 ( 95.018eV) 0.3312815E+01 ( 90.147eV) 0.3088979E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060671E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776212E+01 ( 75.545eV) 0.2752229E+01 ( 74.893eV) 0.2613011E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489569E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971560E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371555E+00 ( 25.502eV) 0.8816752E+00 ( 23.992eV) 0.7926107E+00 ( 21.568eV) 0.3761600E+00 ( 10.236eV) 0.2787541E+00 ( 7.585eV) 0.8034527E-01 ( 2.186eV) -0.8864156E-01 ( -2.412eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 585 == == Optimizing Brillouin Zone Point: 586 == == Optimizing Brillouin Zone Point: 587 == == Optimizing Brillouin Zone Point: 588 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.166478E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.169907E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.166246E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.101389E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 0.651381350535783 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed Brillouin zone point: 585 pathlength=161.116616 k =< 0.091 0.818 0.364> . =< -0.489 1.088 0.099> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507686E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140974E+01 ( 85.471eV) 0.3006077E+01 ( 81.800eV) 0.2998197E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696932E+01 ( 73.388eV) 0.2602920E+01 ( 70.830eV) 0.2570635E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180852E+01 ( 59.344eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922795E+00 ( 27.002eV) 0.8635410E+00 ( 23.498eV) 0.8170786E+00 ( 22.234eV) 0.3490104E+00 ( 9.497eV) 0.2317169E+00 ( 6.305eV) 0.1265175E+00 ( 3.443eV) -0.8968514E-01 ( -2.440eV) Brillouin zone point: 586 pathlength=161.264695 k =< 0.182 0.818 0.364> . =< -0.349 1.088 0.049> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357476E+01 ( 91.362eV) 0.3332853E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011253E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446800E+01 ( 66.581eV) 0.2443521E+01 ( 66.492eV) 0.2212079E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033669E+01 ( 55.339eV) 0.1914599E+01 ( 52.099eV) 0.1730581E+01 ( 47.092eV) 0.1537150E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252886E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398002E+00 ( 25.573eV) 0.8715488E+00 ( 23.716eV) 0.8119942E+00 ( 22.096eV) 0.2959267E+00 ( 8.053eV) 0.2107914E+00 ( 5.736eV) 0.1568700E+00 ( 4.269eV) -0.7583387E-01 ( -2.064eV) Brillouin zone point: 587 pathlength=161.412774 k =< 0.273 0.818 0.364> . =< -0.209 1.088 0.000> orbital energies: 0.3617065E+01 ( 98.426eV) 0.3596427E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018833E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549400E+01 ( 69.373eV) 0.2425680E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716565E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007655E+01 ( 27.420eV) 0.8416468E+00 ( 22.903eV) 0.7424673E+00 ( 20.204eV) 0.2744100E+00 ( 7.467eV) 0.2176667E+00 ( 5.923eV) 0.1299351E+00 ( 3.536eV) -0.4717982E-01 ( -1.284eV) Brillouin zone point: 588 pathlength=161.560854 k =< 0.364 0.818 0.364> . =< -0.070 1.088 -0.049> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082606E+01 ( 83.883eV) 0.3023412E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707047E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472223E+01 ( 67.273eV) 0.2337998E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177798E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930313E+01 ( 52.527eV) 0.1773472E+01 ( 48.259eV) 0.1555961E+01 ( 42.340eV) 0.1398300E+01 ( 38.050eV) 0.1274071E+01 ( 34.670eV) 0.1094849E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231267E+00 ( 22.399eV) 0.7034938E+00 ( 19.143eV) 0.2883832E+00 ( 7.847eV) 0.1926473E+00 ( 5.242eV) 0.9013952E-01 ( 2.453eV) -0.5302492E-02 ( -0.144eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 589 == == Optimizing Brillouin Zone Point: 590 == == Optimizing Brillouin Zone Point: 591 == == Optimizing Brillouin Zone Point: 592 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.836896E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.824877E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.903046E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.766724E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 589 pathlength=161.708933 k =< 0.455 0.818 0.364> . =< 0.070 1.088 -0.099> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161279E+01 ( 86.023eV) 0.3071917E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643991E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376119E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179771E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586115E+01 ( 43.161eV) 0.1369942E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065319E+01 ( 28.989eV) 0.8217699E+00 ( 22.362eV) 0.7403269E+00 ( 20.145eV) 0.2591352E+00 ( 7.051eV) 0.1899594E+00 ( 5.169eV) 0.5370444E-01 ( 1.461eV) 0.4040620E-01 ( 1.100eV) Brillouin zone point: 590 pathlength=161.857012 k =< 0.545 0.818 0.364> . =< 0.209 1.088 -0.148> orbital energies: 0.3729587E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299165E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991955E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658176E+01 ( 72.333eV) 0.2570174E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228005E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938072E+00 ( 27.043eV) 0.8451260E+00 ( 22.997eV) 0.8211529E+00 ( 22.345eV) 0.2231052E+00 ( 6.071eV) 0.1984489E+00 ( 5.400eV) 0.9540597E-01 ( 2.596eV) 0.1101605E-01 ( 0.300eV) Brillouin zone point: 591 pathlength=162.005091 k =< 0.636 0.818 0.364> . =< 0.349 1.088 -0.197> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367854E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752346E+00 ( 26.538eV) 0.8851538E+00 ( 24.086eV) 0.8412942E+00 ( 22.893eV) 0.2675884E+00 ( 7.282eV) 0.1959005E+00 ( 5.331eV) 0.9417896E-01 ( 2.563eV) -0.1472785E-01 ( -0.401eV) Brillouin zone point: 592 pathlength=162.153170 k =< 0.727 0.818 0.364> . =< 0.489 1.088 -0.247> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056484E+01 ( 55.960eV) 0.1945939E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936556E+00 ( 24.318eV) 0.7933568E+00 ( 21.589eV) 0.3232421E+00 ( 8.796eV) 0.2409958E+00 ( 6.558eV) 0.5429509E-01 ( 1.477eV) -0.3281661E-01 ( -0.893eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 593 == == Optimizing Brillouin Zone Point: 594 == == Optimizing Brillouin Zone Point: 595 == == Optimizing Brillouin Zone Point: 596 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.852579E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.832548E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.165800E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.160973E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 593 pathlength=162.301249 k =< 0.818 0.818 0.364> . =< 0.628 1.088 -0.296> orbital energies: 0.3498625E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433001E+01 ( 93.417eV) 0.3180030E+01 ( 86.534eV) 0.3124415E+01 ( 85.020eV) 0.3110200E+01 ( 84.634eV) 0.3038680E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837324E+01 ( 77.208eV) 0.2734081E+01 ( 74.399eV) 0.2610928E+01 ( 71.048eV) 0.2561141E+01 ( 69.693eV) 0.2549932E+01 ( 69.388eV) 0.2415388E+01 ( 65.727eV) 0.2400876E+01 ( 65.332eV) 0.2139378E+01 ( 58.216eV) 0.1991590E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575426E+01 ( 42.870eV) 0.1456062E+01 ( 39.622eV) 0.1416288E+01 ( 38.539eV) 0.1231786E+01 ( 33.519eV) 0.1056504E+01 ( 28.749eV) 0.9415059E+00 ( 25.620eV) 0.9075082E+00 ( 24.695eV) 0.7715000E+00 ( 20.994eV) 0.3541675E+00 ( 9.637eV) 0.2936358E+00 ( 7.990eV) 0.3498694E-01 ( 0.952eV) -0.5226563E-01 ( -1.422eV) Brillouin zone point: 594 pathlength=162.449329 k =< 0.909 0.818 0.364> . =< 0.768 1.088 -0.346> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244286E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722517E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491641E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959544E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467209E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344026E+00 ( 25.427eV) 0.8462999E+00 ( 23.029eV) 0.8075130E+00 ( 21.974eV) 0.3620734E+00 ( 9.853eV) 0.3172402E+00 ( 8.633eV) 0.4676079E-01 ( 1.272eV) -0.7431398E-01 ( -2.022eV) Brillouin zone point: 595 pathlength=163.985836 k =< 0.000 0.909 0.364> . =< -0.698 1.209 0.099> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303943E+01 ( 89.906eV) 0.3300763E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652152E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853085E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357279E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640068E+00 ( 23.511eV) 0.8255541E+00 ( 22.465eV) 0.8210929E+00 ( 22.343eV) 0.4053680E+00 ( 11.031eV) 0.3603805E+00 ( 9.807eV) 0.9232698E-01 ( 2.512eV) -0.1317526E+00 ( -3.585eV) Brillouin zone point: 596 pathlength=164.133915 k =< 0.091 0.909 0.364> . =< -0.558 1.209 0.049> orbital energies: 0.3589477E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162950E+01 ( 86.069eV) 0.3043172E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604612E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873822E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020251E+01 ( 27.763eV) 0.9249458E+00 ( 25.169eV) 0.8532628E+00 ( 23.219eV) 0.7952132E+00 ( 21.639eV) 0.3834232E+00 ( 10.434eV) 0.3191827E+00 ( 8.685eV) 0.1368760E+00 ( 3.725eV) -0.1390691E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 597 == == Optimizing Brillouin Zone Point: 598 == == Optimizing Brillouin Zone Point: 599 == == Optimizing Brillouin Zone Point: 600 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.177520E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.171705E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.107532E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.110598E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 597 pathlength=164.281994 k =< 0.182 0.909 0.364> . =< -0.419 1.209 0.000> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958099E+01 ( 80.495eV) 0.2907472E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463496E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173104E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536370E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357455E+00 ( 25.463eV) 0.8928313E+00 ( 24.295eV) 0.7510047E+00 ( 20.436eV) 0.3331587E+00 ( 9.066eV) 0.2762782E+00 ( 7.518eV) 0.1847573E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) Brillouin zone point: 598 pathlength=164.430073 k =< 0.273 0.909 0.364> . =< -0.279 1.209 -0.049> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370927E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024001E+01 ( 82.288eV) 0.3011262E+01 ( 81.941eV) 0.2901501E+01 ( 78.954eV) 0.2853518E+01 ( 77.649eV) 0.2803106E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621531E+01 ( 71.336eV) 0.2293309E+01 ( 62.405eV) 0.2236637E+01 ( 60.862eV) 0.2205356E+01 ( 60.011eV) 0.2026034E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870875E+01 ( 50.910eV) 0.1761799E+01 ( 47.941eV) 0.1636413E+01 ( 44.529eV) 0.1347288E+01 ( 36.662eV) 0.1329528E+01 ( 36.179eV) 0.1059828E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051288E+00 ( 21.909eV) 0.7058397E+00 ( 19.207eV) 0.2885895E+00 ( 7.853eV) 0.2644993E+00 ( 7.197eV) 0.1910711E+00 ( 5.199eV) -0.1058522E+00 ( -2.880eV) Brillouin zone point: 599 pathlength=164.578152 k =< 0.364 0.909 0.364> . =< -0.140 1.209 -0.099> orbital energies: 0.3737752E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444528E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257080E+01 ( 88.630eV) 0.3145359E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943288E+01 ( 80.092eV) 0.2742799E+01 ( 74.636eV) 0.2628596E+01 ( 71.528eV) 0.2617368E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289509E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175464E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846873E+01 ( 50.256eV) 0.1764975E+01 ( 48.028eV) 0.1675745E+01 ( 45.600eV) 0.1374701E+01 ( 37.408eV) 0.1337238E+01 ( 36.388eV) 0.1088058E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561994E+00 ( 20.577eV) 0.6816301E+00 ( 18.548eV) 0.2826479E+00 ( 7.691eV) 0.2540845E+00 ( 6.914eV) 0.1433307E+00 ( 3.900eV) -0.6593157E-01 ( -1.794eV) Brillouin zone point: 600 pathlength=164.726232 k =< 0.455 0.909 0.364> . =< 0.000 1.209 -0.148> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192742E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398186E+01 ( 65.258eV) 0.2388261E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350751E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464881E+00 ( 20.313eV) 0.7152406E+00 ( 19.463eV) 0.2509480E+00 ( 6.829eV) 0.2453242E+00 ( 6.676eV) 0.9129924E-01 ( 2.484eV) -0.1259671E-01 ( -0.343eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 601 == == Optimizing Brillouin Zone Point: 602 == == Optimizing Brillouin Zone Point: 603 == == Optimizing Brillouin Zone Point: 604 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.988761E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.101252E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.859813E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.754689E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 601 pathlength=164.874311 k =< 0.545 0.909 0.364> . =< 0.140 1.209 -0.197> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.697eV) 0.3500878E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217733E+00 ( 22.362eV) 0.7403250E+00 ( 20.145eV) 0.2591303E+00 ( 7.051eV) 0.1899632E+00 ( 5.169eV) 0.5370540E-01 ( 1.461eV) 0.4040501E-01 ( 1.099eV) Brillouin zone point: 602 pathlength=165.022390 k =< 0.636 0.909 0.364> . =< 0.279 1.209 -0.247> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024117E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594628E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000244E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207491E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889832E+00 ( 26.912eV) 0.9376044E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854201E+00 ( 7.767eV) 0.1755544E+00 ( 4.777eV) 0.7781731E-01 ( 2.118eV) 0.6233593E-02 ( 0.170eV) Brillouin zone point: 603 pathlength=165.170469 k =< 0.727 0.909 0.364> . =< 0.419 1.209 -0.296> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998328E+01 ( 81.589eV) 0.2841089E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597776E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008728E+01 ( 27.449eV) 0.8936551E+00 ( 24.318eV) 0.7933563E+00 ( 21.588eV) 0.3232390E+00 ( 8.796eV) 0.2409979E+00 ( 6.558eV) 0.5429469E-01 ( 1.477eV) -0.3281625E-01 ( -0.893eV) Brillouin zone point: 604 pathlength=165.318548 k =< 0.818 0.909 0.364> . =< 0.558 1.209 -0.346> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722517E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491640E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959543E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467209E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344029E+00 ( 25.427eV) 0.8462995E+00 ( 23.029eV) 0.8075128E+00 ( 21.974eV) 0.3620732E+00 ( 9.853eV) 0.3172406E+00 ( 8.633eV) 0.4676050E-01 ( 1.272eV) -0.7431425E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 605 == == Optimizing Brillouin Zone Point: 606 == == Optimizing Brillouin Zone Point: 607 == == Optimizing Brillouin Zone Point: 608 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.734449E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.258637E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.252818E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.278903E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 605 pathlength=165.466627 k =< 0.909 0.909 0.364> . =< 0.698 1.209 -0.395> orbital energies: 0.3622200E+01 ( 98.566eV) 0.3583382E+01 ( 97.510eV) 0.3354174E+01 ( 91.272eV) 0.3274788E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168274E+01 ( 86.214eV) 0.3148343E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790183E+01 ( 75.925eV) 0.2764685E+01 ( 75.232eV) 0.2670770E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431199E+01 ( 66.157eV) 0.2303671E+01 ( 62.687eV) 0.2165194E+01 ( 58.918eV) 0.1918691E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490998E+01 ( 40.572eV) 0.1471142E+01 ( 40.032eV) 0.1389090E+01 ( 37.799eV) 0.1289459E+01 ( 35.088eV) 0.1072882E+01 ( 29.195eV) 0.8684463E+00 ( 23.632eV) 0.8518539E+00 ( 23.180eV) 0.7963925E+00 ( 21.671eV) 0.3800007E+00 ( 10.340eV) 0.3784787E+00 ( 10.299eV) 0.6086583E-01 ( 1.656eV) -0.1093571E+00 ( -2.976eV) Brillouin zone point: 606 pathlength=167.266058 k =< 0.000 0.000 0.455> . =< 0.000 0.000 0.740> orbital energies: 0.3612955E+01 ( 98.314eV) 0.3485422E+01 ( 94.844eV) 0.3356806E+01 ( 91.344eV) 0.3356800E+01 ( 91.344eV) 0.3270044E+01 ( 88.983eV) 0.3270040E+01 ( 88.983eV) 0.3046202E+01 ( 82.892eV) 0.2787578E+01 ( 75.854eV) 0.2784042E+01 ( 75.758eV) 0.2784041E+01 ( 75.758eV) 0.2681954E+01 ( 72.980eV) 0.2681943E+01 ( 72.980eV) 0.2579428E+01 ( 70.190eV) 0.2448491E+01 ( 66.627eV) 0.2448484E+01 ( 66.627eV) 0.2204561E+01 ( 59.990eV) 0.1795412E+01 ( 48.856eV) 0.1795410E+01 ( 48.856eV) 0.1461577E+01 ( 39.772eV) 0.1461570E+01 ( 39.772eV) 0.1416339E+01 ( 38.541eV) 0.1317400E+01 ( 35.849eV) 0.1089191E+01 ( 29.639eV) 0.8417546E+00 ( 22.905eV) 0.8185454E+00 ( 22.274eV) 0.8185386E+00 ( 22.274eV) 0.3987197E+00 ( 10.850eV) 0.3987111E+00 ( 10.850eV) 0.2685659E-01 ( 0.731eV) -0.9489796E-01 ( -2.582eV) Brillouin zone point: 607 pathlength=167.414138 k =< 0.091 0.000 0.455> . =< 0.140 0.000 0.691> orbital energies: 0.3622202E+01 ( 98.566eV) 0.3583380E+01 ( 97.510eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431203E+01 ( 66.157eV) 0.2303671E+01 ( 62.687eV) 0.2165197E+01 ( 58.918eV) 0.1918697E+01 ( 52.211eV) 0.1795460E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389091E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684502E+00 ( 23.632eV) 0.8518487E+00 ( 23.180eV) 0.7963956E+00 ( 21.671eV) 0.3799945E+00 ( 10.340eV) 0.3784845E+00 ( 10.299eV) 0.6086602E-01 ( 1.656eV) -0.1093575E+00 ( -2.976eV) Brillouin zone point: 608 pathlength=167.562217 k =< 0.182 0.000 0.455> . =< 0.279 0.000 0.642> orbital energies: 0.3473127E+02 ( 945.093eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380630E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015980E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759191E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541010E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092803E+01 ( 56.949eV) 0.2076921E+01 ( 56.516eV) 0.1816577E+01 ( 49.432eV) 0.1567976E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368967E+01 ( 37.252eV) 0.1279853E+01 ( 34.827eV) 0.9849830E+00 ( 26.803eV) 0.9388839E+00 ( 25.549eV) 0.9241826E+00 ( 25.148eV) 0.7543821E+00 ( 20.528eV) 0.3444732E+00 ( 9.374eV) 0.3203740E+00 ( 8.718eV) 0.1088668E+00 ( 2.962eV) -0.1102273E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 609 == == Optimizing Brillouin Zone Point: 610 == == Optimizing Brillouin Zone Point: 611 == == Optimizing Brillouin Zone Point: 612 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.291668E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.106493E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.110891E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.374756E-03 ( 0.299996E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 609 pathlength=167.710296 k =< 0.273 0.000 0.455> . =< 0.419 0.000 0.592> orbital energies: 0.3595609E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351044E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198196E+01 ( 59.816eV) 0.2105269E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020640E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606024E+00 ( 23.418eV) 0.7133564E+00 ( 19.412eV) 0.3089290E+00 ( 8.406eV) 0.2585257E+00 ( 7.035eV) 0.1561555E+00 ( 4.249eV) -0.9582134E-01 ( -2.607eV) Brillouin zone point: 610 pathlength=167.858375 k =< 0.364 0.000 0.455> . =< 0.558 0.000 0.543> orbital energies: 0.3737753E+01 ( 101.710eV) 0.3585909E+01 ( 97.578eV) 0.3444534E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257087E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742805E+01 ( 74.636eV) 0.2628598E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289512E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083634E+01 ( 29.487eV) 0.7562003E+00 ( 20.577eV) 0.6816299E+00 ( 18.548eV) 0.2826424E+00 ( 7.691eV) 0.2540899E+00 ( 6.914eV) 0.1433303E+00 ( 3.900eV) -0.6593182E-01 ( -1.794eV) Brillouin zone point: 611 pathlength=168.006454 k =< 0.455 0.000 0.455> . =< 0.698 0.000 0.494> orbital energies: 0.3698120E+01 ( 100.632eV) 0.3479048E+01 ( 94.670eV) 0.3456664E+01 ( 94.061eV) 0.3272685E+01 ( 89.055eV) 0.3272671E+01 ( 89.055eV) 0.3266810E+01 ( 88.895eV) 0.3090111E+01 ( 84.087eV) 0.3090102E+01 ( 84.087eV) 0.2529165E+01 ( 68.823eV) 0.2508272E+01 ( 68.254eV) 0.2478536E+01 ( 67.445eV) 0.2478534E+01 ( 67.445eV) 0.2337884E+01 ( 63.618eV) 0.2224128E+01 ( 60.522eV) 0.2219087E+01 ( 60.385eV) 0.2219086E+01 ( 60.385eV) 0.2015567E+01 ( 54.847eV) 0.1856895E+01 ( 50.529eV) 0.1727082E+01 ( 46.997eV) 0.1727079E+01 ( 46.997eV) 0.1385128E+01 ( 37.692eV) 0.1360772E+01 ( 37.029eV) 0.1124033E+01 ( 30.587eV) 0.1124020E+01 ( 30.586eV) 0.7042510E+00 ( 19.164eV) 0.6706648E+00 ( 18.250eV) 0.2697561E+00 ( 7.340eV) 0.2697507E+00 ( 7.340eV) 0.8698040E-01 ( 2.367eV) -0.2138525E-01 ( -0.582eV) Brillouin zone point: 612 pathlength=168.154533 k =< 0.545 0.000 0.455> . =< 0.838 0.000 0.444> orbital energies: 0.3461860E+02 ( 942.027eV) 0.3630115E+01 ( 98.781eV) 0.3485177E+01 ( 94.837eV) 0.3392225E+01 ( 92.308eV) 0.3240466E+01 ( 88.178eV) 0.3141483E+01 ( 85.485eV) 0.3108623E+01 ( 84.591eV) 0.3003045E+01 ( 81.718eV) 0.2538773E+01 ( 69.084eV) 0.2468566E+01 ( 67.174eV) 0.2433708E+01 ( 66.225eV) 0.2398089E+01 ( 65.256eV) 0.2385680E+01 ( 64.918eV) 0.2328299E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233724E+01 ( 60.783eV) 0.2009186E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742196E+01 ( 47.408eV) 0.1651251E+01 ( 44.933eV) 0.1383500E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126306E+01 ( 30.649eV) 0.1119299E+01 ( 30.458eV) 0.7235341E+00 ( 19.689eV) 0.6887169E+00 ( 18.741eV) 0.2717220E+00 ( 7.394eV) 0.2398392E+00 ( 6.526eV) 0.3655647E-01 ( 0.995eV) 0.3362496E-01 ( 0.915eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 613 == == Optimizing Brillouin Zone Point: 614 == == Optimizing Brillouin Zone Point: 615 == == Optimizing Brillouin Zone Point: 616 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.808218E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.925786E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.965097E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.998313E+00 ( 0.290017E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 613 pathlength=168.302613 k =< 0.636 0.000 0.455> . =< 0.977 0.000 0.395> orbital energies: 0.3586198E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082595E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707050E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297633E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177798E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555959E+01 ( 42.340eV) 0.1398301E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071173E+01 ( 29.148eV) 0.8231302E+00 ( 22.399eV) 0.7034933E+00 ( 19.143eV) 0.2883778E+00 ( 7.847eV) 0.1926520E+00 ( 5.242eV) 0.9013939E-01 ( 2.453eV) -0.5302516E-02 ( -0.144eV) Brillouin zone point: 614 pathlength=168.450692 k =< 0.727 0.000 0.455> . =< 1.117 0.000 0.346> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127900E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754388E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356977E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489651E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026825E+01 ( 27.942eV) 0.9930319E+00 ( 27.022eV) 0.9481848E+00 ( 25.802eV) 0.7324389E+00 ( 19.931eV) 0.3175429E+00 ( 8.641eV) 0.2184214E+00 ( 5.944eV) 0.7870514E-01 ( 2.142eV) -0.3316379E-01 ( -0.902eV) Brillouin zone point: 615 pathlength=168.598771 k =< 0.818 0.000 0.455> . =< 1.256 0.000 0.296> orbital energies: 0.3498628E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433007E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124413E+01 ( 85.020eV) 0.3110199E+01 ( 84.633eV) 0.3038677E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837319E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561136E+01 ( 69.693eV) 0.2549936E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400872E+01 ( 65.332eV) 0.2139379E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231783E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415119E+00 ( 25.620eV) 0.9075015E+00 ( 24.695eV) 0.7715012E+00 ( 20.994eV) 0.3541615E+00 ( 9.637eV) 0.2936404E+00 ( 7.990eV) 0.3498716E-01 ( 0.952eV) -0.5226547E-01 ( -1.422eV) Brillouin zone point: 616 pathlength=168.746850 k =< 0.909 0.000 0.455> . =< 1.396 0.000 0.247> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237602E+01 ( 88.100eV) 0.3180507E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724621E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817125E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697399E+00 ( 23.667eV) 0.8407094E+00 ( 22.877eV) 0.8085878E+00 ( 22.003eV) 0.3871587E+00 ( 10.535eV) 0.3637755E+00 ( 9.899eV) 0.1501012E-01 ( 0.408eV) -0.7241932E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 617 == == Optimizing Brillouin Zone Point: 618 == == Optimizing Brillouin Zone Point: 619 == == Optimizing Brillouin Zone Point: 620 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.161788E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.164348E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.177655E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.186742E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 617 pathlength=170.283357 k =< 0.000 0.091 0.455> . =< -0.070 0.121 0.691> orbital energies: 0.3622202E+01 ( 98.566eV) 0.3583379E+01 ( 97.509eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389091E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684497E+00 ( 23.632eV) 0.8518478E+00 ( 23.180eV) 0.7963957E+00 ( 21.671eV) 0.3799944E+00 ( 10.340eV) 0.3784842E+00 ( 10.299eV) 0.6086604E-01 ( 1.656eV) -0.1093575E+00 ( -2.976eV) Brillouin zone point: 618 pathlength=170.431437 k =< 0.091 0.091 0.455> . =< 0.070 0.121 0.642> orbital energies: 0.3614645E+01 ( 98.360eV) 0.3571517E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303941E+01 ( 89.906eV) 0.3300768E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150898E+01 ( 85.741eV) 0.2956151E+01 ( 80.442eV) 0.2870296E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666777E+01 ( 72.567eV) 0.2652159E+01 ( 72.169eV) 0.2535552E+01 ( 68.996eV) 0.2395659E+01 ( 65.190eV) 0.2238963E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853086E+01 ( 50.425eV) 0.1523982E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357282E+01 ( 36.934eV) 0.1287883E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640048E+00 ( 23.511eV) 0.8255599E+00 ( 22.465eV) 0.8210897E+00 ( 22.343eV) 0.4053744E+00 ( 11.031eV) 0.3603748E+00 ( 9.806eV) 0.9232722E-01 ( 2.512eV) -0.1317528E+00 ( -3.585eV) Brillouin zone point: 619 pathlength=170.579516 k =< 0.182 0.091 0.455> . =< 0.209 0.121 0.592> orbital energies: 0.3589474E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409053E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644142E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068589E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249441E+00 ( 25.169eV) 0.8532644E+00 ( 23.219eV) 0.7952143E+00 ( 21.639eV) 0.3834295E+00 ( 10.434eV) 0.3191773E+00 ( 8.685eV) 0.1368760E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) Brillouin zone point: 620 pathlength=170.727595 k =< 0.273 0.091 0.455> . =< 0.349 0.121 0.543> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388702E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972855E+01 ( 80.896eV) 0.2958097E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173104E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357476E+00 ( 25.463eV) 0.8928299E+00 ( 24.295eV) 0.7510064E+00 ( 20.436eV) 0.3331641E+00 ( 9.066eV) 0.2762738E+00 ( 7.518eV) 0.1847572E+00 ( 5.028eV) -0.1304452E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 621 == == Optimizing Brillouin Zone Point: 622 == == Optimizing Brillouin Zone Point: 623 == == Optimizing Brillouin Zone Point: 624 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.104837E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.107536E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.110649E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.988945E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 621 pathlength=170.875674 k =< 0.364 0.091 0.455> . =< 0.489 0.121 0.494> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587428E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3024000E+01 ( 82.288eV) 0.3011258E+01 ( 81.941eV) 0.2901503E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948994E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347283E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051273E+00 ( 21.909eV) 0.7058415E+00 ( 19.207eV) 0.2885917E+00 ( 7.853eV) 0.2644985E+00 ( 7.197eV) 0.1910703E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) Brillouin zone point: 622 pathlength=171.023753 k =< 0.455 0.091 0.455> . =< 0.628 0.121 0.444> orbital energies: 0.3737748E+01 ( 101.710eV) 0.3585905E+01 ( 97.578eV) 0.3444529E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257083E+01 ( 88.630eV) 0.3145354E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943286E+01 ( 80.092eV) 0.2742803E+01 ( 74.636eV) 0.2628596E+01 ( 71.528eV) 0.2617371E+01 ( 71.223eV) 0.2505733E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175462E+01 ( 59.198eV) 0.2102447E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764978E+01 ( 48.028eV) 0.1675744E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337229E+01 ( 36.388eV) 0.1088062E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561984E+00 ( 20.577eV) 0.6816316E+00 ( 18.548eV) 0.2826478E+00 ( 7.691eV) 0.2540858E+00 ( 6.914eV) 0.1433299E+00 ( 3.900eV) -0.6593181E-01 ( -1.794eV) Brillouin zone point: 623 pathlength=171.171832 k =< 0.545 0.091 0.455> . =< 0.768 0.121 0.395> orbital energies: 0.3651272E+01 ( 99.357eV) 0.3588321E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398188E+01 ( 65.259eV) 0.2388262E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672316E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464868E+00 ( 20.313eV) 0.7152422E+00 ( 19.463eV) 0.2509492E+00 ( 6.829eV) 0.2453235E+00 ( 6.676eV) 0.9129909E-01 ( 2.484eV) -0.1259693E-01 ( -0.343eV) Brillouin zone point: 624 pathlength=171.319912 k =< 0.636 0.091 0.455> . =< 0.907 0.121 0.346> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.697eV) 0.3500878E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896516E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217734E+00 ( 22.362eV) 0.7403250E+00 ( 20.145eV) 0.2591303E+00 ( 7.051eV) 0.1899632E+00 ( 5.169eV) 0.5370540E-01 ( 1.461eV) 0.4040501E-01 ( 1.099eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 625 == == Optimizing Brillouin Zone Point: 626 == == Optimizing Brillouin Zone Point: 627 == == Optimizing Brillouin Zone Point: 628 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.101237E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.860522E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.754718E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.192159E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 625 pathlength=171.467991 k =< 0.727 0.091 0.455> . =< 1.047 0.121 0.296> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482506E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084010E+01 ( 83.921eV) 0.3060545E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321801E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889797E+00 ( 26.912eV) 0.9376043E+00 ( 25.514eV) 0.7623219E+00 ( 20.744eV) 0.2854193E+00 ( 7.767eV) 0.1755548E+00 ( 4.777eV) 0.7781718E-01 ( 2.118eV) 0.6233773E-02 ( 0.170eV) Brillouin zone point: 626 pathlength=171.616070 k =< 0.818 0.091 0.455> . =< 1.187 0.121 0.247> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841092E+01 ( 77.311eV) 0.2811383E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597773E+01 ( 70.690eV) 0.2523835E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936517E+00 ( 24.318eV) 0.7933565E+00 ( 21.589eV) 0.3232370E+00 ( 8.796eV) 0.2409993E+00 ( 6.558eV) 0.5429472E-01 ( 1.477eV) -0.3281618E-01 ( -0.893eV) Brillouin zone point: 627 pathlength=171.764149 k =< 0.909 0.091 0.455> . =< 1.326 0.121 0.197> orbital energies: 0.3599390E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244286E+01 ( 88.282eV) 0.3178475E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870527E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337966E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069426E+01 ( 29.101eV) 0.9344054E+00 ( 25.427eV) 0.8462943E+00 ( 23.029eV) 0.8075159E+00 ( 21.974eV) 0.3620692E+00 ( 9.852eV) 0.3172437E+00 ( 8.633eV) 0.4676066E-01 ( 1.272eV) -0.7431430E-01 ( -2.022eV) Brillouin zone point: 628 pathlength=173.300656 k =< 0.000 0.182 0.455> . =< -0.140 0.242 0.642> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380629E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015980E+01 ( 82.070eV) 0.2961035E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759191E+01 ( 75.082eV) 0.2677930E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541014E+01 ( 69.145eV) 0.2357093E+01 ( 64.140eV) 0.2180509E+01 ( 59.335eV) 0.2092804E+01 ( 56.949eV) 0.2076920E+01 ( 56.516eV) 0.1816576E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279853E+01 ( 34.827eV) 0.9849828E+00 ( 26.803eV) 0.9388836E+00 ( 25.549eV) 0.9241821E+00 ( 25.148eV) 0.7543825E+00 ( 20.528eV) 0.3444733E+00 ( 9.374eV) 0.3203738E+00 ( 8.718eV) 0.1088669E+00 ( 2.962eV) -0.1102273E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 629 == == Optimizing Brillouin Zone Point: 630 == == Optimizing Brillouin Zone Point: 631 == == Optimizing Brillouin Zone Point: 632 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.159021E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.163426E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.184983E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.103427E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 629 pathlength=173.448735 k =< 0.091 0.182 0.455> . =< 0.000 0.242 0.592> orbital energies: 0.3589472E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249438E+00 ( 25.169eV) 0.8532644E+00 ( 23.219eV) 0.7952146E+00 ( 21.639eV) 0.3834296E+00 ( 10.434eV) 0.3191772E+00 ( 8.685eV) 0.1368761E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) Brillouin zone point: 630 pathlength=173.596815 k =< 0.182 0.182 0.455> . =< 0.140 0.242 0.543> orbital energies: 0.3627120E+01 ( 98.700eV) 0.3579736E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362034E+01 ( 91.486eV) 0.3234147E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041111E+01 ( 82.753eV) 0.3009188E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831852E+01 ( 77.059eV) 0.2615854E+01 ( 71.182eV) 0.2580280E+01 ( 70.214eV) 0.2492521E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122683E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988681E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672869E+01 ( 45.521eV) 0.1420562E+01 ( 38.656eV) 0.1274748E+01 ( 34.688eV) 0.1270486E+01 ( 34.572eV) 0.1034274E+01 ( 28.144eV) 0.9192369E+00 ( 25.014eV) 0.8457443E+00 ( 23.014eV) 0.8157464E+00 ( 22.198eV) 0.4071978E+00 ( 11.081eV) 0.2781293E+00 ( 7.568eV) 0.1767206E+00 ( 4.809eV) -0.1523614E+00 ( -4.146eV) Brillouin zone point: 631 pathlength=173.744894 k =< 0.273 0.182 0.455> . =< 0.279 0.242 0.494> orbital energies: 0.3632768E+01 ( 98.853eV) 0.3585215E+01 ( 97.559eV) 0.3477385E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317003E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773017E+00 ( 26.594eV) 0.9670312E+00 ( 26.314eV) 0.8447390E+00 ( 22.987eV) 0.8129496E+00 ( 22.122eV) 0.3835617E+00 ( 10.437eV) 0.2479702E+00 ( 6.748eV) 0.2099868E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) Brillouin zone point: 632 pathlength=173.892973 k =< 0.364 0.182 0.455> . =< 0.419 0.242 0.444> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972853E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357471E+00 ( 25.463eV) 0.8928289E+00 ( 24.295eV) 0.7510082E+00 ( 20.436eV) 0.3331648E+00 ( 9.066eV) 0.2762786E+00 ( 7.518eV) 0.1847533E+00 ( 5.027eV) -0.1304452E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 633 == == Optimizing Brillouin Zone Point: 634 == == Optimizing Brillouin Zone Point: 635 == == Optimizing Brillouin Zone Point: 636 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.103542E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.114043E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.102029E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.100324E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 633 pathlength=174.041052 k =< 0.455 0.182 0.455> . =< 0.558 0.242 0.395> orbital energies: 0.3595591E+01 ( 97.842eV) 0.3593618E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018719E+01 ( 82.144eV) 0.3015054E+01 ( 82.044eV) 0.2950951E+01 ( 80.300eV) 0.2803425E+01 ( 76.286eV) 0.2754512E+01 ( 74.955eV) 0.2709460E+01 ( 73.729eV) 0.2529411E+01 ( 68.829eV) 0.2351045E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198194E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008018E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596202E+01 ( 43.435eV) 0.1365290E+01 ( 37.152eV) 0.1304682E+01 ( 35.502eV) 0.1020635E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8605985E+00 ( 23.418eV) 0.7133582E+00 ( 19.412eV) 0.3089345E+00 ( 8.407eV) 0.2585256E+00 ( 7.035eV) 0.1561521E+00 ( 4.249eV) -0.9582163E-01 ( -2.607eV) Brillouin zone point: 634 pathlength=174.189131 k =< 0.545 0.182 0.455> . =< 0.698 0.242 0.346> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078973E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549406E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944727E+01 ( 52.919eV) 0.1716569E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365501E+01 ( 37.157eV) 0.1284876E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416455E+00 ( 22.903eV) 0.7424696E+00 ( 20.204eV) 0.2744105E+00 ( 7.467eV) 0.2176697E+00 ( 5.923eV) 0.1299326E+00 ( 3.536eV) -0.4718026E-01 ( -1.284eV) Brillouin zone point: 635 pathlength=174.337210 k =< 0.636 0.182 0.455> . =< 0.838 0.242 0.296> orbital energies: 0.3729588E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991955E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570173E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228005E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617922E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938067E+00 ( 27.043eV) 0.8451255E+00 ( 22.997eV) 0.8211536E+00 ( 22.345eV) 0.2231055E+00 ( 6.071eV) 0.1984490E+00 ( 5.400eV) 0.9540629E-01 ( 2.596eV) 0.1101542E-01 ( 0.300eV) Brillouin zone point: 636 pathlength=174.485290 k =< 0.727 0.182 0.455> . =< 0.977 0.242 0.247> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105655E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020762E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232624E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917847E+00 ( 26.988eV) 0.9774636E+00 ( 26.598eV) 0.9252882E+00 ( 25.179eV) 0.8453607E+00 ( 23.004eV) 0.2289175E+00 ( 6.229eV) 0.1696860E+00 ( 4.617eV) 0.7961211E-01 ( 2.166eV) 0.3651164E-01 ( 0.994eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 637 == == Optimizing Brillouin Zone Point: 638 == == Optimizing Brillouin Zone Point: 639 == == Optimizing Brillouin Zone Point: 640 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.849235E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.733983E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.189741E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.173055E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 637 pathlength=174.633369 k =< 0.818 0.182 0.455> . =< 1.117 0.242 0.197> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073814E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881841E+01 ( 78.420eV) 0.2790294E+01 ( 75.928eV) 0.2659155E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543033E+01 ( 41.988eV) 0.1367859E+01 ( 37.222eV) 0.1205372E+01 ( 32.800eV) 0.1047591E+01 ( 28.507eV) 0.9752359E+00 ( 26.538eV) 0.8851483E+00 ( 24.086eV) 0.8412947E+00 ( 22.893eV) 0.2675835E+00 ( 7.281eV) 0.1959042E+00 ( 5.331eV) 0.9417873E-01 ( 2.563eV) -0.1472716E-01 ( -0.401eV) Brillouin zone point: 638 pathlength=174.781448 k =< 0.909 0.182 0.455> . =< 1.256 0.242 0.148> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363498E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066424E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918053E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490604E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447237E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891914E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238178E+01 ( 33.693eV) 0.1023570E+01 ( 27.853eV) 0.9708530E+00 ( 26.418eV) 0.9080292E+00 ( 24.709eV) 0.7751677E+00 ( 21.094eV) 0.3154632E+00 ( 8.584eV) 0.2588790E+00 ( 7.045eV) 0.9538045E-01 ( 2.595eV) -0.6747141E-01 ( -1.836eV) Brillouin zone point: 639 pathlength=176.317955 k =< 0.000 0.273 0.455> . =< -0.209 0.363 0.592> orbital energies: 0.3595606E+01 ( 97.842eV) 0.3593609E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105267E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606022E+00 ( 23.418eV) 0.7133567E+00 ( 19.412eV) 0.3089291E+00 ( 8.406eV) 0.2585254E+00 ( 7.035eV) 0.1561557E+00 ( 4.249eV) -0.9582136E-01 ( -2.607eV) Brillouin zone point: 640 pathlength=176.466034 k =< 0.091 0.273 0.455> . =< -0.070 0.363 0.543> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533149E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388702E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972855E+01 ( 80.896eV) 0.2958097E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733367E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357476E+00 ( 25.463eV) 0.8928298E+00 ( 24.295eV) 0.7510068E+00 ( 20.436eV) 0.3331628E+00 ( 9.066eV) 0.2762752E+00 ( 7.518eV) 0.1847573E+00 ( 5.028eV) -0.1304449E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 641 == == Optimizing Brillouin Zone Point: 642 == == Optimizing Brillouin Zone Point: 643 == == Optimizing Brillouin Zone Point: 644 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.164250E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.166605E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.921931E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108761E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 641 pathlength=176.614113 k =< 0.182 0.273 0.455> . =< 0.070 0.363 0.494> orbital energies: 0.3632768E+01 ( 98.853eV) 0.3585215E+01 ( 97.559eV) 0.3477385E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975875E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773015E+00 ( 26.594eV) 0.9670311E+00 ( 26.314eV) 0.8447393E+00 ( 22.987eV) 0.8129499E+00 ( 22.122eV) 0.3835618E+00 ( 10.437eV) 0.2479702E+00 ( 6.748eV) 0.2099869E+00 ( 5.714eV) -0.1494856E+00 ( -4.068eV) Brillouin zone point: 642 pathlength=176.762193 k =< 0.273 0.273 0.455> . =< 0.209 0.363 0.444> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579733E+01 ( 97.410eV) 0.3563069E+01 ( 96.957eV) 0.3362033E+01 ( 91.486eV) 0.3234146E+01 ( 88.006eV) 0.3189738E+01 ( 86.798eV) 0.3041111E+01 ( 82.753eV) 0.3009195E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615859E+01 ( 71.182eV) 0.2580281E+01 ( 70.214eV) 0.2492520E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122688E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988677E+01 ( 54.115eV) 0.1875960E+01 ( 51.048eV) 0.1672870E+01 ( 45.521eV) 0.1420558E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270484E+01 ( 34.572eV) 0.1034268E+01 ( 28.144eV) 0.9192402E+00 ( 25.014eV) 0.8457445E+00 ( 23.014eV) 0.8157480E+00 ( 22.198eV) 0.4071978E+00 ( 11.081eV) 0.2781350E+00 ( 7.568eV) 0.1767162E+00 ( 4.809eV) -0.1523615E+00 ( -4.146eV) Brillouin zone point: 643 pathlength=176.910272 k =< 0.364 0.273 0.455> . =< 0.349 0.363 0.395> orbital energies: 0.3589475E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996583E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020244E+01 ( 27.762eV) 0.9249471E+00 ( 25.169eV) 0.8532651E+00 ( 23.219eV) 0.7952178E+00 ( 21.639eV) 0.3834298E+00 ( 10.434eV) 0.3191837E+00 ( 8.685eV) 0.1368724E+00 ( 3.725eV) -0.1390697E+00 ( -3.784eV) Brillouin zone point: 644 pathlength=177.058351 k =< 0.455 0.273 0.455> . =< 0.489 0.363 0.346> orbital energies: 0.3536016E+01 ( 96.221eV) 0.3494574E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380627E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015984E+01 ( 82.070eV) 0.2961045E+01 ( 80.575eV) 0.2847516E+01 ( 77.485eV) 0.2759192E+01 ( 75.082eV) 0.2677932E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541016E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092804E+01 ( 56.949eV) 0.2076919E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567974E+01 ( 42.667eV) 0.1535366E+01 ( 41.780eV) 0.1368959E+01 ( 37.252eV) 0.1279843E+01 ( 34.827eV) 0.9849765E+00 ( 26.803eV) 0.9388822E+00 ( 25.548eV) 0.9241899E+00 ( 25.149eV) 0.7543843E+00 ( 20.528eV) 0.3444791E+00 ( 9.374eV) 0.3203753E+00 ( 8.718eV) 0.1088630E+00 ( 2.962eV) -0.1102277E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 645 == == Optimizing Brillouin Zone Point: 646 == == Optimizing Brillouin Zone Point: 647 == == Optimizing Brillouin Zone Point: 648 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.114286E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.118354E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.106686E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.866596E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 645 pathlength=177.206430 k =< 0.545 0.273 0.455> . =< 0.628 0.363 0.296> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505968E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490611E+01 ( 67.774eV) 0.2470634E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114720E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525851E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708492E+00 ( 26.418eV) 0.9080332E+00 ( 24.709eV) 0.7751706E+00 ( 21.094eV) 0.3154715E+00 ( 8.584eV) 0.2588776E+00 ( 7.044eV) 0.9537660E-01 ( 2.595eV) -0.6747168E-01 ( -1.836eV) Brillouin zone point: 646 pathlength=177.354509 k =< 0.636 0.273 0.455> . =< 0.768 0.363 0.247> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334772E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521490E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995672E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047586E+01 ( 28.506eV) 0.9752316E+00 ( 26.538eV) 0.8851533E+00 ( 24.086eV) 0.8412972E+00 ( 22.893eV) 0.2675890E+00 ( 7.282eV) 0.1959033E+00 ( 5.331eV) 0.9417600E-01 ( 2.563eV) -0.1472753E-01 ( -0.401eV) Brillouin zone point: 647 pathlength=177.502588 k =< 0.727 0.273 0.455> . =< 0.907 0.363 0.197> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917804E+00 ( 26.988eV) 0.9774637E+00 ( 26.598eV) 0.9252890E+00 ( 25.179eV) 0.8453630E+00 ( 23.004eV) 0.2289214E+00 ( 6.229eV) 0.1696837E+00 ( 4.617eV) 0.7961129E-01 ( 2.166eV) 0.3651196E-01 ( 0.994eV) Brillouin zone point: 648 pathlength=177.650668 k =< 0.818 0.273 0.455> . =< 1.047 0.363 0.148> orbital energies: 0.3729589E+01 ( 101.488eV) 0.3479397E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991957E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570167E+01 ( 69.938eV) 0.2447632E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339146E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938022E+00 ( 27.043eV) 0.8451286E+00 ( 22.997eV) 0.8211500E+00 ( 22.345eV) 0.2231001E+00 ( 6.071eV) 0.1984529E+00 ( 5.400eV) 0.9540682E-01 ( 2.596eV) 0.1101600E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 649 == == Optimizing Brillouin Zone Point: 650 == == Optimizing Brillouin Zone Point: 651 == == Optimizing Brillouin Zone Point: 652 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.638532E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.182042E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.170362E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.177972E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 649 pathlength=177.798747 k =< 0.909 0.273 0.455> . =< 1.187 0.363 0.099> orbital energies: 0.3617067E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779753E+01 ( 75.642eV) 0.2714900E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425676E+01 ( 66.007eV) 0.2414367E+01 ( 65.699eV) 0.2322754E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365507E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416494E+00 ( 22.903eV) 0.7424668E+00 ( 20.204eV) 0.2744048E+00 ( 7.467eV) 0.2176715E+00 ( 5.923eV) 0.1299347E+00 ( 3.536eV) -0.4717949E-01 ( -1.284eV) Brillouin zone point: 650 pathlength=179.335254 k =< 0.000 0.364 0.455> . =< -0.279 0.484 0.543> orbital energies: 0.3737754E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444533E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257086E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617368E+01 ( 71.223eV) 0.2505735E+01 ( 68.185eV) 0.2289512E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083635E+01 ( 29.487eV) 0.7562002E+00 ( 20.577eV) 0.6816301E+00 ( 18.548eV) 0.2826425E+00 ( 7.691eV) 0.2540897E+00 ( 6.914eV) 0.1433303E+00 ( 3.900eV) -0.6593182E-01 ( -1.794eV) Brillouin zone point: 651 pathlength=179.483333 k =< 0.091 0.364 0.455> . =< -0.140 0.484 0.494> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587429E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3024000E+01 ( 82.288eV) 0.3011258E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853520E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236644E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347283E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051274E+00 ( 21.909eV) 0.7058416E+00 ( 19.207eV) 0.2885924E+00 ( 7.853eV) 0.2644985E+00 ( 7.197eV) 0.1910696E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) Brillouin zone point: 652 pathlength=179.631412 k =< 0.182 0.364 0.455> . =< 0.000 0.484 0.444> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357479E+00 ( 25.463eV) 0.8928291E+00 ( 24.295eV) 0.7510079E+00 ( 20.436eV) 0.3331642E+00 ( 9.066eV) 0.2762792E+00 ( 7.518eV) 0.1847533E+00 ( 5.027eV) -0.1304452E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 653 == == Optimizing Brillouin Zone Point: 654 == == Optimizing Brillouin Zone Point: 655 == == Optimizing Brillouin Zone Point: 656 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.169719E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.962832E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.932730E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.102854E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 653 pathlength=179.779492 k =< 0.273 0.364 0.455> . =< 0.140 0.484 0.395> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562202E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068586E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020244E+01 ( 27.762eV) 0.9249474E+00 ( 25.169eV) 0.8532660E+00 ( 23.219eV) 0.7952163E+00 ( 21.639eV) 0.3834296E+00 ( 10.434eV) 0.3191840E+00 ( 8.686eV) 0.1368719E+00 ( 3.725eV) -0.1390698E+00 ( -3.784eV) Brillouin zone point: 654 pathlength=179.927571 k =< 0.364 0.364 0.455> . =< 0.279 0.484 0.346> orbital energies: 0.3614643E+01 ( 98.360eV) 0.3571515E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303942E+01 ( 89.906eV) 0.3300770E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150898E+01 ( 85.741eV) 0.2956158E+01 ( 80.442eV) 0.2870297E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666789E+01 ( 72.568eV) 0.2652160E+01 ( 72.170eV) 0.2535550E+01 ( 68.996eV) 0.2395658E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940235E+01 ( 52.797eV) 0.1853085E+01 ( 50.425eV) 0.1523986E+01 ( 41.470eV) 0.1422439E+01 ( 38.707eV) 0.1357281E+01 ( 36.934eV) 0.1287876E+01 ( 35.045eV) 0.1076809E+01 ( 29.302eV) 0.8640071E+00 ( 23.511eV) 0.8255602E+00 ( 22.465eV) 0.8210948E+00 ( 22.343eV) 0.4053743E+00 ( 11.031eV) 0.3603824E+00 ( 9.807eV) 0.9232346E-01 ( 2.512eV) -0.1317531E+00 ( -3.585eV) Brillouin zone point: 655 pathlength=180.075650 k =< 0.455 0.364 0.455> . =< 0.419 0.484 0.296> orbital energies: 0.3622201E+01 ( 98.566eV) 0.3583382E+01 ( 97.510eV) 0.3354176E+01 ( 91.272eV) 0.3274791E+01 ( 89.112eV) 0.3270773E+01 ( 89.003eV) 0.3168273E+01 ( 86.214eV) 0.3148342E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790185E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670776E+01 ( 72.676eV) 0.2667018E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303670E+01 ( 62.687eV) 0.2165196E+01 ( 58.918eV) 0.1918695E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490997E+01 ( 40.572eV) 0.1471138E+01 ( 40.032eV) 0.1389084E+01 ( 37.799eV) 0.1289449E+01 ( 35.088eV) 0.1072875E+01 ( 29.195eV) 0.8684493E+00 ( 23.632eV) 0.8518544E+00 ( 23.180eV) 0.7963978E+00 ( 21.671eV) 0.3800007E+00 ( 10.340eV) 0.3784861E+00 ( 10.299eV) 0.6086253E-01 ( 1.656eV) -0.1093580E+00 ( -2.976eV) Brillouin zone point: 656 pathlength=180.223729 k =< 0.545 0.364 0.455> . =< 0.558 0.484 0.247> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084746E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597944E+01 ( 70.694eV) 0.2547349E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467205E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069418E+01 ( 29.101eV) 0.9344073E+00 ( 25.427eV) 0.8462993E+00 ( 23.029eV) 0.8075183E+00 ( 21.974eV) 0.3620765E+00 ( 9.853eV) 0.3172440E+00 ( 8.633eV) 0.4675750E-01 ( 1.272eV) -0.7431447E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 657 == == Optimizing Brillouin Zone Point: 658 == == Optimizing Brillouin Zone Point: 659 == == Optimizing Brillouin Zone Point: 660 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.113959E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.115371E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.105583E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.829078E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 657 pathlength=180.371808 k =< 0.636 0.364 0.455> . =< 0.698 0.484 0.197> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323806E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028282E+01 ( 82.404eV) 0.2998331E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597780E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480991E+01 ( 67.512eV) 0.2451174E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091618E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396712E+01 ( 38.007eV) 0.1176187E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936581E+00 ( 24.318eV) 0.7933582E+00 ( 21.589eV) 0.3232432E+00 ( 8.796eV) 0.2409994E+00 ( 6.558eV) 0.5429164E-01 ( 1.477eV) -0.3281643E-01 ( -0.893eV) Brillouin zone point: 658 pathlength=180.519887 k =< 0.727 0.364 0.455> . =< 0.838 0.484 0.148> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243410E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024120E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889867E+00 ( 26.912eV) 0.9376002E+00 ( 25.514eV) 0.7623238E+00 ( 20.744eV) 0.2854239E+00 ( 7.767eV) 0.1755556E+00 ( 4.777eV) 0.7781353E-01 ( 2.117eV) 0.6233974E-02 ( 0.170eV) Brillouin zone point: 659 pathlength=180.667967 k =< 0.818 0.364 0.455> . =< 0.977 0.484 0.099> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161278E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896518E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643991E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179771E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586115E+01 ( 43.161eV) 0.1369942E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065319E+01 ( 28.989eV) 0.8217703E+00 ( 22.362eV) 0.7403266E+00 ( 20.145eV) 0.2591347E+00 ( 7.051eV) 0.1899594E+00 ( 5.169eV) 0.5370478E-01 ( 1.461eV) 0.4040620E-01 ( 1.100eV) Brillouin zone point: 660 pathlength=180.816046 k =< 0.909 0.364 0.455> . =< 1.117 0.484 0.049> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192742E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347804E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464884E+00 ( 20.313eV) 0.7152406E+00 ( 19.463eV) 0.2509481E+00 ( 6.829eV) 0.2453244E+00 ( 6.676eV) 0.9129832E-01 ( 2.484eV) -0.1259568E-01 ( -0.343eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 661 == == Optimizing Brillouin Zone Point: 662 == == Optimizing Brillouin Zone Point: 663 == == Optimizing Brillouin Zone Point: 664 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.191431E-03 ( 0.299998E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.183122E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.192886E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.190561E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 661 pathlength=182.352553 k =< 0.000 0.455 0.455> . =< -0.349 0.605 0.494> orbital energies: 0.3698120E+01 ( 100.632eV) 0.3479049E+01 ( 94.670eV) 0.3456662E+01 ( 94.061eV) 0.3272680E+01 ( 89.055eV) 0.3272676E+01 ( 89.055eV) 0.3266810E+01 ( 88.895eV) 0.3090110E+01 ( 84.087eV) 0.3090103E+01 ( 84.087eV) 0.2529164E+01 ( 68.823eV) 0.2508272E+01 ( 68.254eV) 0.2478536E+01 ( 67.445eV) 0.2478534E+01 ( 67.445eV) 0.2337884E+01 ( 63.618eV) 0.2224128E+01 ( 60.522eV) 0.2219087E+01 ( 60.385eV) 0.2219087E+01 ( 60.385eV) 0.2015566E+01 ( 54.847eV) 0.1856895E+01 ( 50.529eV) 0.1727082E+01 ( 46.997eV) 0.1727079E+01 ( 46.997eV) 0.1385128E+01 ( 37.692eV) 0.1360772E+01 ( 37.029eV) 0.1124028E+01 ( 30.587eV) 0.1124025E+01 ( 30.587eV) 0.7042510E+00 ( 19.164eV) 0.6706647E+00 ( 18.250eV) 0.2697561E+00 ( 7.340eV) 0.2697510E+00 ( 7.340eV) 0.8698052E-01 ( 2.367eV) -0.2138510E-01 ( -0.582eV) Brillouin zone point: 662 pathlength=182.500632 k =< 0.091 0.455 0.455> . =< -0.209 0.605 0.444> orbital energies: 0.3737747E+01 ( 101.710eV) 0.3585905E+01 ( 97.578eV) 0.3444530E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257084E+01 ( 88.630eV) 0.3145353E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943286E+01 ( 80.092eV) 0.2742803E+01 ( 74.636eV) 0.2628600E+01 ( 71.528eV) 0.2617368E+01 ( 71.223eV) 0.2505733E+01 ( 68.185eV) 0.2289510E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102447E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764978E+01 ( 48.028eV) 0.1675744E+01 ( 45.600eV) 0.1374699E+01 ( 37.408eV) 0.1337229E+01 ( 36.388eV) 0.1088062E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561988E+00 ( 20.577eV) 0.6816309E+00 ( 18.548eV) 0.2826477E+00 ( 7.691eV) 0.2540859E+00 ( 6.914eV) 0.1433297E+00 ( 3.900eV) -0.6593195E-01 ( -1.794eV) Brillouin zone point: 663 pathlength=182.648711 k =< 0.182 0.455 0.455> . =< -0.070 0.605 0.395> orbital energies: 0.3595603E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452103E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018720E+01 ( 82.144eV) 0.3015055E+01 ( 82.044eV) 0.2950951E+01 ( 80.300eV) 0.2803425E+01 ( 76.286eV) 0.2754512E+01 ( 74.955eV) 0.2709461E+01 ( 73.729eV) 0.2529411E+01 ( 68.829eV) 0.2351046E+01 ( 63.976eV) 0.2288566E+01 ( 62.276eV) 0.2198195E+01 ( 59.816eV) 0.2105270E+01 ( 57.288eV) 0.2008019E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596202E+01 ( 43.435eV) 0.1365290E+01 ( 37.152eV) 0.1304681E+01 ( 35.502eV) 0.1020635E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8605989E+00 ( 23.418eV) 0.7133579E+00 ( 19.412eV) 0.3089344E+00 ( 8.407eV) 0.2585259E+00 ( 7.035eV) 0.1561520E+00 ( 4.249eV) -0.9582162E-01 ( -2.607eV) Brillouin zone point: 664 pathlength=182.796790 k =< 0.273 0.455 0.455> . =< 0.070 0.605 0.346> orbital energies: 0.3536015E+01 ( 96.221eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380626E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093827E+01 ( 84.188eV) 0.3015983E+01 ( 82.070eV) 0.2961045E+01 ( 80.575eV) 0.2847516E+01 ( 77.485eV) 0.2759192E+01 ( 75.082eV) 0.2677932E+01 ( 72.871eV) 0.2552103E+01 ( 69.447eV) 0.2541020E+01 ( 69.145eV) 0.2357094E+01 ( 64.140eV) 0.2180510E+01 ( 59.335eV) 0.2092806E+01 ( 56.949eV) 0.2076919E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567974E+01 ( 42.667eV) 0.1535367E+01 ( 41.780eV) 0.1368959E+01 ( 37.252eV) 0.1279843E+01 ( 34.827eV) 0.9849769E+00 ( 26.803eV) 0.9388824E+00 ( 25.548eV) 0.9241901E+00 ( 25.149eV) 0.7543840E+00 ( 20.528eV) 0.3444790E+00 ( 9.374eV) 0.3203755E+00 ( 8.718eV) 0.1088630E+00 ( 2.962eV) -0.1102277E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 665 == == Optimizing Brillouin Zone Point: 666 == == Optimizing Brillouin Zone Point: 667 == == Optimizing Brillouin Zone Point: 668 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.978285E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.940413E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.100400E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.999737E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 665 pathlength=182.944870 k =< 0.364 0.455 0.455> . =< 0.209 0.605 0.296> orbital energies: 0.3654629E+01 ( 99.448eV) 0.3622198E+01 ( 98.566eV) 0.3354176E+01 ( 91.272eV) 0.3274792E+01 ( 89.112eV) 0.3270773E+01 ( 89.003eV) 0.3168273E+01 ( 86.214eV) 0.3148342E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790184E+01 ( 75.925eV) 0.2764690E+01 ( 75.232eV) 0.2670776E+01 ( 72.676eV) 0.2667017E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431205E+01 ( 66.157eV) 0.2303670E+01 ( 62.687eV) 0.2165196E+01 ( 58.918eV) 0.1918695E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490997E+01 ( 40.572eV) 0.1471138E+01 ( 40.032eV) 0.1389083E+01 ( 37.799eV) 0.1289450E+01 ( 35.088eV) 0.1072875E+01 ( 29.195eV) 0.8684493E+00 ( 23.632eV) 0.8518545E+00 ( 23.180eV) 0.7963977E+00 ( 21.671eV) 0.3800006E+00 ( 10.340eV) 0.3784865E+00 ( 10.299eV) 0.6086262E-01 ( 1.656eV) -0.1093578E+00 ( -2.976eV) Brillouin zone point: 666 pathlength=183.092949 k =< 0.455 0.455 0.455> . =< 0.349 0.605 0.247> orbital energies: 0.3698358E+01 ( 100.638eV) 0.3612949E+01 ( 98.314eV) 0.3356806E+01 ( 91.344eV) 0.3356806E+01 ( 91.344eV) 0.3270045E+01 ( 88.983eV) 0.3270045E+01 ( 88.983eV) 0.3046199E+01 ( 82.892eV) 0.2787577E+01 ( 75.854eV) 0.2784046E+01 ( 75.758eV) 0.2784045E+01 ( 75.758eV) 0.2681954E+01 ( 72.980eV) 0.2681954E+01 ( 72.980eV) 0.2579428E+01 ( 70.190eV) 0.2448490E+01 ( 66.627eV) 0.2448490E+01 ( 66.627eV) 0.2204560E+01 ( 59.990eV) 0.1795410E+01 ( 48.856eV) 0.1795410E+01 ( 48.856eV) 0.1461575E+01 ( 39.772eV) 0.1461575E+01 ( 39.772eV) 0.1416328E+01 ( 38.541eV) 0.1317388E+01 ( 35.848eV) 0.1089181E+01 ( 29.638eV) 0.8417551E+00 ( 22.906eV) 0.8185461E+00 ( 22.274eV) 0.8185459E+00 ( 22.274eV) 0.3987198E+00 ( 10.850eV) 0.3987197E+00 ( 10.850eV) 0.2685335E-01 ( 0.731eV) -0.9489814E-01 ( -2.582eV) Brillouin zone point: 667 pathlength=183.241028 k =< 0.545 0.455 0.455> . =< 0.489 0.605 0.197> orbital energies: 0.3613989E+01 ( 98.342eV) 0.3537887E+01 ( 96.272eV) 0.3356697E+01 ( 91.341eV) 0.3245046E+01 ( 88.303eV) 0.3237604E+01 ( 88.100eV) 0.3180508E+01 ( 86.547eV) 0.3000839E+01 ( 81.658eV) 0.2871389E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724623E+01 ( 74.141eV) 0.2673100E+01 ( 72.739eV) 0.2665218E+01 ( 72.525eV) 0.2568959E+01 ( 69.905eV) 0.2503282E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830484E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503772E+01 ( 40.920eV) 0.1448647E+01 ( 39.420eV) 0.1415331E+01 ( 38.513eV) 0.1290843E+01 ( 35.126eV) 0.1089600E+01 ( 29.650eV) 0.8697406E+00 ( 23.667eV) 0.8407156E+00 ( 22.877eV) 0.8085900E+00 ( 22.003eV) 0.3871652E+00 ( 10.535eV) 0.3637772E+00 ( 9.899eV) 0.1500659E-01 ( 0.408eV) -0.7241922E-01 ( -1.971eV) Brillouin zone point: 668 pathlength=183.389107 k =< 0.636 0.455 0.455> . =< 0.628 0.605 0.148> orbital energies: 0.3498627E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433003E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124416E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038679E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837325E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610931E+01 ( 71.048eV) 0.2561142E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400875E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991592E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456060E+01 ( 39.622eV) 0.1416281E+01 ( 38.539eV) 0.1231774E+01 ( 33.519eV) 0.1056500E+01 ( 28.749eV) 0.9415123E+00 ( 25.620eV) 0.9075089E+00 ( 24.695eV) 0.7715025E+00 ( 20.994eV) 0.3541673E+00 ( 9.637eV) 0.2936418E+00 ( 7.990eV) 0.3498319E-01 ( 0.952eV) -0.5226555E-01 ( -1.422eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 669 == == Optimizing Brillouin Zone Point: 670 == == Optimizing Brillouin Zone Point: 671 == == Optimizing Brillouin Zone Point: 672 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.127021E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.115002E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.897596E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.180640E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 669 pathlength=183.537186 k =< 0.727 0.455 0.455> . =< 0.768 0.605 0.099> orbital energies: 0.3517459E+01 ( 95.716eV) 0.3469515E+01 ( 94.411eV) 0.3341920E+01 ( 90.939eV) 0.3281075E+01 ( 89.283eV) 0.3163125E+01 ( 86.074eV) 0.3127903E+01 ( 85.115eV) 0.3030427E+01 ( 82.463eV) 0.2823255E+01 ( 76.825eV) 0.2754391E+01 ( 74.951eV) 0.2740887E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506860E+01 ( 68.216eV) 0.2377046E+01 ( 64.683eV) 0.2356977E+01 ( 64.137eV) 0.2315876E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065192E+01 ( 56.197eV) 0.1899520E+01 ( 51.689eV) 0.1696071E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409587E+01 ( 38.357eV) 0.1230106E+01 ( 33.473eV) 0.1026823E+01 ( 27.942eV) 0.9930410E+00 ( 27.022eV) 0.9481796E+00 ( 25.801eV) 0.7324403E+00 ( 19.931eV) 0.3175484E+00 ( 8.641eV) 0.2184221E+00 ( 5.944eV) 0.7870215E-01 ( 2.142eV) -0.3316483E-01 ( -0.902eV) Brillouin zone point: 670 pathlength=183.685265 k =< 0.818 0.455 0.455> . =< 0.907 0.605 0.049> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233156E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023410E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177800E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930312E+01 ( 52.527eV) 0.1773473E+01 ( 48.259eV) 0.1555960E+01 ( 42.340eV) 0.1398298E+01 ( 38.050eV) 0.1274064E+01 ( 34.669eV) 0.1094854E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231267E+00 ( 22.399eV) 0.7034944E+00 ( 19.143eV) 0.2883830E+00 ( 7.847eV) 0.1926494E+00 ( 5.242eV) 0.9013808E-01 ( 2.453eV) -0.5302710E-02 ( -0.144eV) Brillouin zone point: 671 pathlength=183.833345 k =< 0.909 0.455 0.455> . =< 1.047 0.605 0.000> orbital energies: 0.3792050E+01 ( 103.188eV) 0.3630112E+01 ( 98.781eV) 0.3485176E+01 ( 94.837eV) 0.3392220E+01 ( 92.308eV) 0.3240482E+01 ( 88.179eV) 0.3141474E+01 ( 85.485eV) 0.3108631E+01 ( 84.591eV) 0.3003042E+01 ( 81.718eV) 0.2538772E+01 ( 69.084eV) 0.2468566E+01 ( 67.174eV) 0.2433706E+01 ( 66.225eV) 0.2398089E+01 ( 65.256eV) 0.2385680E+01 ( 64.918eV) 0.2328301E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233723E+01 ( 60.783eV) 0.2009187E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742193E+01 ( 47.408eV) 0.1651253E+01 ( 44.933eV) 0.1383499E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126293E+01 ( 30.648eV) 0.1119312E+01 ( 30.458eV) 0.7235326E+00 ( 19.688eV) 0.6887177E+00 ( 18.741eV) 0.2717273E+00 ( 7.394eV) 0.2398348E+00 ( 6.526eV) 0.3655586E-01 ( 0.995eV) 0.3362570E-01 ( 0.915eV) Brillouin zone point: 672 pathlength=185.369852 k =< 0.000 0.545 0.455> . =< -0.419 0.725 0.444> orbital energies: 0.3669025E+01 ( 99.840eV) 0.3630114E+01 ( 98.781eV) 0.3485177E+01 ( 94.837eV) 0.3392225E+01 ( 92.308eV) 0.3240467E+01 ( 88.178eV) 0.3141482E+01 ( 85.485eV) 0.3108623E+01 ( 84.591eV) 0.3003045E+01 ( 81.718eV) 0.2538776E+01 ( 69.084eV) 0.2468566E+01 ( 67.174eV) 0.2433710E+01 ( 66.225eV) 0.2398089E+01 ( 65.256eV) 0.2385681E+01 ( 64.918eV) 0.2328299E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233725E+01 ( 60.783eV) 0.2009187E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742196E+01 ( 47.408eV) 0.1651252E+01 ( 44.933eV) 0.1383500E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126306E+01 ( 30.649eV) 0.1119300E+01 ( 30.458eV) 0.7235338E+00 ( 19.689eV) 0.6887172E+00 ( 18.741eV) 0.2717220E+00 ( 7.394eV) 0.2398391E+00 ( 6.526eV) 0.3655614E-01 ( 0.995eV) 0.3362529E-01 ( 0.915eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 673 == == Optimizing Brillouin Zone Point: 674 == == Optimizing Brillouin Zone Point: 675 == == Optimizing Brillouin Zone Point: 676 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.182611E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.198579E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.208547E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.963189E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 673 pathlength=185.517931 k =< 0.091 0.545 0.455> . =< -0.279 0.725 0.395> orbital energies: 0.3651272E+01 ( 99.357eV) 0.3588318E+01 ( 97.644eV) 0.3572563E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158229E+01 ( 85.940eV) 0.3024499E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592695E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398189E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464869E+00 ( 20.313eV) 0.7152421E+00 ( 19.463eV) 0.2509492E+00 ( 6.829eV) 0.2453236E+00 ( 6.676eV) 0.9129898E-01 ( 2.484eV) -0.1259689E-01 ( -0.343eV) Brillouin zone point: 674 pathlength=185.666010 k =< 0.182 0.545 0.455> . =< -0.140 0.725 0.346> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315823E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549403E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414361E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716569E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365501E+01 ( 37.157eV) 0.1284875E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416459E+00 ( 22.903eV) 0.7424694E+00 ( 20.204eV) 0.2744099E+00 ( 7.467eV) 0.2176704E+00 ( 5.923eV) 0.1299328E+00 ( 3.536eV) -0.4718007E-01 ( -1.284eV) Brillouin zone point: 675 pathlength=185.814089 k =< 0.273 0.545 0.455> . =< 0.000 0.725 0.296> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824971E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647659E+01 ( 72.047eV) 0.2490611E+01 ( 67.774eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114721E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525850E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708490E+00 ( 26.418eV) 0.9080345E+00 ( 24.709eV) 0.7751698E+00 ( 21.094eV) 0.3154715E+00 ( 8.584eV) 0.2588776E+00 ( 7.044eV) 0.9537652E-01 ( 2.595eV) -0.6747153E-01 ( -1.836eV) Brillouin zone point: 676 pathlength=185.962169 k =< 0.364 0.545 0.455> . =< 0.140 0.725 0.247> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426224E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084746E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597943E+01 ( 70.694eV) 0.2547349E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337964E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467206E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069418E+01 ( 29.101eV) 0.9344069E+00 ( 25.427eV) 0.8463004E+00 ( 23.029eV) 0.8075177E+00 ( 21.974eV) 0.3620761E+00 ( 9.853eV) 0.3172447E+00 ( 8.633eV) 0.4675723E-01 ( 1.272eV) -0.7431447E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 677 == == Optimizing Brillouin Zone Point: 678 == == Optimizing Brillouin Zone Point: 679 == == Optimizing Brillouin Zone Point: 680 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.814320E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.945148E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.871768E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.105688E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 677 pathlength=186.110248 k =< 0.455 0.545 0.455> . =< 0.279 0.725 0.197> orbital energies: 0.3613989E+01 ( 98.342eV) 0.3537887E+01 ( 96.272eV) 0.3356697E+01 ( 91.341eV) 0.3245046E+01 ( 88.303eV) 0.3237604E+01 ( 88.100eV) 0.3180509E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871389E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724623E+01 ( 74.141eV) 0.2673100E+01 ( 72.739eV) 0.2665218E+01 ( 72.525eV) 0.2568959E+01 ( 69.905eV) 0.2503282E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830484E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503772E+01 ( 40.920eV) 0.1448647E+01 ( 39.420eV) 0.1415332E+01 ( 38.513eV) 0.1290843E+01 ( 35.126eV) 0.1089600E+01 ( 29.650eV) 0.8697404E+00 ( 23.667eV) 0.8407154E+00 ( 22.877eV) 0.8085902E+00 ( 22.003eV) 0.3871652E+00 ( 10.535eV) 0.3637771E+00 ( 9.899eV) 0.1500643E-01 ( 0.408eV) -0.7241934E-01 ( -1.971eV) Brillouin zone point: 678 pathlength=186.258327 k =< 0.545 0.545 0.455> . =< 0.419 0.725 0.148> orbital energies: 0.3613989E+01 ( 98.342eV) 0.3537887E+01 ( 96.272eV) 0.3356697E+01 ( 91.341eV) 0.3245046E+01 ( 88.303eV) 0.3237604E+01 ( 88.100eV) 0.3180508E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871388E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724623E+01 ( 74.141eV) 0.2673093E+01 ( 72.739eV) 0.2665225E+01 ( 72.525eV) 0.2568959E+01 ( 69.905eV) 0.2503282E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830484E+01 ( 49.810eV) 0.1817127E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448648E+01 ( 39.420eV) 0.1415332E+01 ( 38.513eV) 0.1290844E+01 ( 35.126eV) 0.1089600E+01 ( 29.650eV) 0.8697405E+00 ( 23.667eV) 0.8407154E+00 ( 22.877eV) 0.8085905E+00 ( 22.003eV) 0.3871650E+00 ( 10.535eV) 0.3637772E+00 ( 9.899eV) 0.1500596E-01 ( 0.408eV) -0.7241854E-01 ( -1.971eV) Brillouin zone point: 679 pathlength=186.406406 k =< 0.636 0.545 0.455> . =< 0.558 0.725 0.099> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426224E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084746E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547350E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467206E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069417E+01 ( 29.101eV) 0.9344075E+00 ( 25.427eV) 0.8463008E+00 ( 23.029eV) 0.8075173E+00 ( 21.974eV) 0.3620762E+00 ( 9.853eV) 0.3172444E+00 ( 8.633eV) 0.4675698E-01 ( 1.272eV) -0.7431414E-01 ( -2.022eV) Brillouin zone point: 680 pathlength=186.554485 k =< 0.727 0.545 0.455> . =< 0.698 0.725 0.049> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824971E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470637E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114721E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525850E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708497E+00 ( 26.418eV) 0.9080335E+00 ( 24.709eV) 0.7751703E+00 ( 21.094eV) 0.3154713E+00 ( 8.584eV) 0.2588772E+00 ( 7.044eV) 0.9537683E-01 ( 2.595eV) -0.6747151E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 681 == == Optimizing Brillouin Zone Point: 682 == == Optimizing Brillouin Zone Point: 683 == == Optimizing Brillouin Zone Point: 684 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.109055E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.948304E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.188745E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.179622E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 9.221888266767417E-008 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 681 pathlength=186.702564 k =< 0.818 0.545 0.455> . =< 0.838 0.725 0.000> orbital energies: 0.3617065E+01 ( 98.426eV) 0.3596427E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315823E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549403E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365501E+01 ( 37.157eV) 0.1284875E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416458E+00 ( 22.903eV) 0.7424692E+00 ( 20.204eV) 0.2744104E+00 ( 7.467eV) 0.2176701E+00 ( 5.923eV) 0.1299323E+00 ( 3.536eV) -0.4718022E-01 ( -1.284eV) Brillouin zone point: 682 pathlength=186.850644 k =< 0.909 0.545 0.455> . =< 0.977 0.725 -0.049> orbital energies: 0.3651272E+01 ( 99.357eV) 0.3588321E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024499E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388263E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101339E+01 ( 57.181eV) 0.2079279E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464870E+00 ( 20.313eV) 0.7152420E+00 ( 19.463eV) 0.2509491E+00 ( 6.829eV) 0.2453237E+00 ( 6.676eV) 0.9129896E-01 ( 2.484eV) -0.1259688E-01 ( -0.343eV) Brillouin zone point: 683 pathlength=188.387151 k =< 0.000 0.636 0.455> . =< -0.489 0.846 0.395> orbital energies: 0.3586199E+01 ( 97.586eV) 0.3563511E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082596E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875778E+01 ( 78.255eV) 0.2707050E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472230E+01 ( 67.273eV) 0.2338003E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264657E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076939E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773476E+01 ( 48.259eV) 0.1555959E+01 ( 42.340eV) 0.1398302E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071174E+01 ( 29.148eV) 0.8231299E+00 ( 22.399eV) 0.7034936E+00 ( 19.143eV) 0.2883778E+00 ( 7.847eV) 0.1926518E+00 ( 5.242eV) 0.9013927E-01 ( 2.453eV) -0.5302622E-02 ( -0.144eV) Brillouin zone point: 684 pathlength=188.535230 k =< 0.091 0.636 0.455> . =< -0.349 0.846 0.346> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.697eV) 0.3500878E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161269E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896516E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445357E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309316E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110434E+01 ( 57.428eV) 0.2024927E+01 ( 55.102eV) 0.1729191E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085874E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217732E+00 ( 22.362eV) 0.7403254E+00 ( 20.145eV) 0.2591304E+00 ( 7.051eV) 0.1899631E+00 ( 5.169eV) 0.5370509E-01 ( 1.461eV) 0.4040535E-01 ( 1.099eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 685 == == Optimizing Brillouin Zone Point: 686 == == Optimizing Brillouin Zone Point: 687 == == Optimizing Brillouin Zone Point: 688 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.195675E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.197074E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.766380E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.852420E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 685 pathlength=188.683309 k =< 0.182 0.636 0.455> . =< -0.209 0.846 0.296> orbital energies: 0.3729592E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330340E+01 ( 90.624eV) 0.3299166E+01 ( 89.776eV) 0.3098092E+01 ( 84.304eV) 0.3049872E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658176E+01 ( 72.333eV) 0.2570174E+01 ( 69.939eV) 0.2447627E+01 ( 66.604eV) 0.2388403E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938072E+00 ( 27.043eV) 0.8451259E+00 ( 22.997eV) 0.8211535E+00 ( 22.345eV) 0.2231055E+00 ( 6.071eV) 0.1984490E+00 ( 5.400eV) 0.9540620E-01 ( 2.596eV) 0.1101543E-01 ( 0.300eV) Brillouin zone point: 686 pathlength=188.831388 k =< 0.273 0.636 0.455> . =< -0.070 0.846 0.247> orbital energies: 0.3571728E+01 ( 97.192eV) 0.3391470E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659157E+01 ( 72.360eV) 0.2542465E+01 ( 69.185eV) 0.2521494E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377603E+01 ( 64.698eV) 0.2252998E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995672E+01 ( 54.305eV) 0.1692627E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047586E+01 ( 28.506eV) 0.9752318E+00 ( 26.538eV) 0.8851538E+00 ( 24.086eV) 0.8412966E+00 ( 22.893eV) 0.2675895E+00 ( 7.282eV) 0.1959034E+00 ( 5.331eV) 0.9417555E-01 ( 2.563eV) -0.1472795E-01 ( -0.401eV) Brillouin zone point: 687 pathlength=188.979467 k =< 0.364 0.636 0.455> . =< 0.070 0.846 0.197> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323806E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130433E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523835E+01 ( 68.678eV) 0.2480991E+01 ( 67.512eV) 0.2451174E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091618E+01 ( 56.916eV) 0.2056487E+01 ( 55.960eV) 0.1945940E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396712E+01 ( 38.007eV) 0.1176188E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936574E+00 ( 24.318eV) 0.7933590E+00 ( 21.589eV) 0.3232425E+00 ( 8.796eV) 0.2410005E+00 ( 6.558eV) 0.5429112E-01 ( 1.477eV) -0.3281632E-01 ( -0.893eV) Brillouin zone point: 688 pathlength=189.127547 k =< 0.455 0.636 0.455> . =< 0.209 0.846 0.148> orbital energies: 0.3498626E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433004E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124415E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038679E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837325E+01 ( 77.208eV) 0.2734081E+01 ( 74.399eV) 0.2610931E+01 ( 71.048eV) 0.2561142E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400875E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991592E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456060E+01 ( 39.622eV) 0.1416281E+01 ( 38.539eV) 0.1231774E+01 ( 33.519eV) 0.1056500E+01 ( 28.749eV) 0.9415122E+00 ( 25.620eV) 0.9075087E+00 ( 24.695eV) 0.7715028E+00 ( 20.994eV) 0.3541675E+00 ( 9.637eV) 0.2936416E+00 ( 7.990eV) 0.3498321E-01 ( 0.952eV) -0.5226555E-01 ( -1.422eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 689 == == Optimizing Brillouin Zone Point: 690 == == Optimizing Brillouin Zone Point: 691 == == Optimizing Brillouin Zone Point: 692 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.832258E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.826044E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.109472E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.989691E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 689 pathlength=189.275626 k =< 0.545 0.636 0.455> . =< 0.349 0.846 0.099> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426225E+01 ( 93.233eV) 0.3244286E+01 ( 88.282eV) 0.3178479E+01 ( 86.492eV) 0.3084745E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597943E+01 ( 70.694eV) 0.2547349E+01 ( 69.317eV) 0.2491645E+01 ( 67.802eV) 0.2337964E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467206E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069418E+01 ( 29.101eV) 0.9344068E+00 ( 25.427eV) 0.8463006E+00 ( 23.029eV) 0.8075174E+00 ( 21.974eV) 0.3620766E+00 ( 9.853eV) 0.3172437E+00 ( 8.633eV) 0.4675740E-01 ( 1.272eV) -0.7431433E-01 ( -2.022eV) Brillouin zone point: 690 pathlength=189.423705 k =< 0.636 0.636 0.455> . =< 0.489 0.846 0.049> orbital energies: 0.3512994E+01 ( 95.594eV) 0.3501141E+01 ( 95.272eV) 0.3491820E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065541E+01 ( 83.418eV) 0.3060671E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776222E+01 ( 75.545eV) 0.2752219E+01 ( 74.892eV) 0.2613014E+01 ( 71.104eV) 0.2609576E+01 ( 71.011eV) 0.2571451E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971564E+01 ( 53.649eV) 0.1934397E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433194E+01 ( 39.000eV) 0.1349867E+01 ( 36.732eV) 0.1226030E+01 ( 33.362eV) 0.1075494E+01 ( 29.266eV) 0.9371569E+00 ( 25.502eV) 0.8816820E+00 ( 23.992eV) 0.7926122E+00 ( 21.568eV) 0.3761657E+00 ( 10.236eV) 0.2787555E+00 ( 7.585eV) 0.8034228E-01 ( 2.186eV) -0.8864183E-01 ( -2.412eV) Brillouin zone point: 691 pathlength=189.571784 k =< 0.727 0.636 0.455> . =< 0.628 0.846 0.000> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006082E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180852E+01 ( 59.344eV) 0.2093090E+01 ( 56.956eV) 0.2011035E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694461E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214796E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922787E+00 ( 27.001eV) 0.8635448E+00 ( 23.498eV) 0.8170814E+00 ( 22.234eV) 0.3490163E+00 ( 9.497eV) 0.2317169E+00 ( 6.305eV) 0.1265147E+00 ( 3.443eV) -0.8968535E-01 ( -2.440eV) Brillouin zone point: 692 pathlength=189.719863 k =< 0.818 0.636 0.455> . =< 0.768 0.846 -0.049> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011252E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.118eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443523E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058019E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914599E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344931E+01 ( 36.598eV) 0.1252882E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398017E+00 ( 25.574eV) 0.8715474E+00 ( 23.716eV) 0.8119979E+00 ( 22.096eV) 0.2959309E+00 ( 8.053eV) 0.2107898E+00 ( 5.736eV) 0.1568691E+00 ( 4.269eV) -0.7583421E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 693 == == Optimizing Brillouin Zone Point: 694 == == Optimizing Brillouin Zone Point: 695 == == Optimizing Brillouin Zone Point: 696 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.101451E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.184664E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.189317E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.187875E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 693 pathlength=189.867942 k =< 0.909 0.636 0.455> . =< 0.907 0.846 -0.099> orbital energies: 0.3617064E+01 ( 98.426eV) 0.3596430E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178052E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779755E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255774E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594035E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081056E+01 ( 29.417eV) 0.1007657E+01 ( 27.420eV) 0.8416486E+00 ( 22.903eV) 0.7424680E+00 ( 20.204eV) 0.2744060E+00 ( 7.467eV) 0.2176707E+00 ( 5.923eV) 0.1299352E+00 ( 3.536eV) -0.4717996E-01 ( -1.284eV) Brillouin zone point: 694 pathlength=191.404450 k =< 0.000 0.727 0.455> . =< -0.558 0.967 0.346> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341921E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163120E+01 ( 86.074eV) 0.3127901E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823255E+01 ( 76.825eV) 0.2754387E+01 ( 74.951eV) 0.2740883E+01 ( 74.584eV) 0.2595233E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174941E+01 ( 59.184eV) 0.2065190E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696081E+01 ( 46.153eV) 0.1489652E+01 ( 40.536eV) 0.1409595E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026826E+01 ( 27.942eV) 0.9930333E+00 ( 27.022eV) 0.9481846E+00 ( 25.802eV) 0.7324394E+00 ( 19.931eV) 0.3175429E+00 ( 8.641eV) 0.2184211E+00 ( 5.944eV) 0.7870592E-01 ( 2.142eV) -0.3316472E-01 ( -0.902eV) Brillouin zone point: 695 pathlength=191.552529 k =< 0.091 0.727 0.455> . =< -0.419 0.967 0.296> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084022E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024120E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654001E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321800E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060619E+01 ( 28.861eV) 0.9889795E+00 ( 26.912eV) 0.9376036E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854193E+00 ( 7.767eV) 0.1755550E+00 ( 4.777eV) 0.7781662E-01 ( 2.118eV) 0.6234225E-02 ( 0.170eV) Brillouin zone point: 696 pathlength=191.700608 k =< 0.182 0.727 0.455> . =< -0.279 0.967 0.247> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105655E+01 ( 84.510eV) 0.3039009E+01 ( 82.696eV) 0.3035468E+01 ( 82.600eV) 0.3020761E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232624E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917848E+00 ( 26.988eV) 0.9774634E+00 ( 26.598eV) 0.9252880E+00 ( 25.179eV) 0.8453610E+00 ( 23.004eV) 0.2289177E+00 ( 6.229eV) 0.1696859E+00 ( 4.617eV) 0.7961177E-01 ( 2.166eV) 0.3651189E-01 ( 0.994eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 697 == == Optimizing Brillouin Zone Point: 698 == == Optimizing Brillouin Zone Point: 699 == == Optimizing Brillouin Zone Point: 700 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.201818E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.789571E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.745121E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.743920E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 697 pathlength=191.848687 k =< 0.273 0.727 0.455> . =< -0.140 0.967 0.197> orbital energies: 0.3660732E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3038995E+01 ( 82.696eV) 0.3035482E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664408E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917807E+00 ( 26.988eV) 0.9774635E+00 ( 26.598eV) 0.9252888E+00 ( 25.179eV) 0.8453630E+00 ( 23.004eV) 0.2289216E+00 ( 6.229eV) 0.1696834E+00 ( 4.617eV) 0.7961084E-01 ( 2.166eV) 0.3651203E-01 ( 0.994eV) Brillouin zone point: 698 pathlength=191.996766 k =< 0.364 0.727 0.455> . =< 0.000 0.967 0.148> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3083997E+01 ( 83.920eV) 0.3060530E+01 ( 83.282eV) 0.3024156E+01 ( 82.292eV) 0.2832114E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512834E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889864E+00 ( 26.912eV) 0.9375998E+00 ( 25.514eV) 0.7623240E+00 ( 20.744eV) 0.2854247E+00 ( 7.767eV) 0.1755548E+00 ( 4.777eV) 0.7781333E-01 ( 2.117eV) 0.6233819E-02 ( 0.170eV) Brillouin zone point: 699 pathlength=192.144845 k =< 0.455 0.727 0.455> . =< 0.140 0.967 0.099> orbital energies: 0.3517458E+01 ( 95.716eV) 0.3469515E+01 ( 94.411eV) 0.3341920E+01 ( 90.939eV) 0.3281075E+01 ( 89.283eV) 0.3163124E+01 ( 86.074eV) 0.3127903E+01 ( 85.115eV) 0.3030427E+01 ( 82.463eV) 0.2823254E+01 ( 76.825eV) 0.2754391E+01 ( 74.951eV) 0.2740886E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506860E+01 ( 68.216eV) 0.2377045E+01 ( 64.683eV) 0.2356977E+01 ( 64.137eV) 0.2315876E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065192E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696071E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409588E+01 ( 38.357eV) 0.1230106E+01 ( 33.473eV) 0.1026823E+01 ( 27.942eV) 0.9930398E+00 ( 27.022eV) 0.9481804E+00 ( 25.802eV) 0.7324407E+00 ( 19.931eV) 0.3175486E+00 ( 8.641eV) 0.2184219E+00 ( 5.944eV) 0.7870229E-01 ( 2.142eV) -0.3316452E-01 ( -0.902eV) Brillouin zone point: 700 pathlength=192.292925 k =< 0.545 0.727 0.455> . =< 0.279 0.967 0.049> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363501E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824971E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490611E+01 ( 67.774eV) 0.2470636E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114720E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525851E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708495E+00 ( 26.418eV) 0.9080336E+00 ( 24.709eV) 0.7751702E+00 ( 21.094eV) 0.3154712E+00 ( 8.584eV) 0.2588778E+00 ( 7.044eV) 0.9537676E-01 ( 2.595eV) -0.6747175E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 701 == == Optimizing Brillouin Zone Point: 702 == == Optimizing Brillouin Zone Point: 703 == == Optimizing Brillouin Zone Point: 704 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.772412E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.829145E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.100867E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.963504E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 701 pathlength=192.441004 k =< 0.636 0.727 0.455> . =< 0.419 0.967 0.000> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424594E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696932E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337723E+01 ( 36.402eV) 0.1214796E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922780E+00 ( 27.001eV) 0.8635474E+00 ( 23.499eV) 0.8170795E+00 ( 22.234eV) 0.3490163E+00 ( 9.497eV) 0.2317179E+00 ( 6.305eV) 0.1265141E+00 ( 3.443eV) -0.8968543E-01 ( -2.440eV) Brillouin zone point: 702 pathlength=192.589083 k =< 0.727 0.727 0.455> . =< 0.558 0.967 -0.049> orbital energies: 0.3690462E+01 ( 100.423eV) 0.3495933E+01 ( 95.130eV) 0.3394910E+01 ( 92.381eV) 0.3361809E+01 ( 91.480eV) 0.3134171E+01 ( 85.286eV) 0.3053143E+01 ( 83.081eV) 0.2952432E+01 ( 80.340eV) 0.2939085E+01 ( 79.977eV) 0.2837647E+01 ( 77.217eV) 0.2703955E+01 ( 73.579eV) 0.2638199E+01 ( 71.790eV) 0.2594349E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424121E+01 ( 65.964eV) 0.2120562E+01 ( 57.704eV) 0.2107319E+01 ( 57.344eV) 0.2073045E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744669E+01 ( 47.475eV) 0.1440538E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197894E+01 ( 32.597eV) 0.1035837E+01 ( 28.187eV) 0.9995905E+00 ( 27.200eV) 0.9054232E+00 ( 24.638eV) 0.7856054E+00 ( 21.378eV) 0.3717093E+00 ( 10.115eV) 0.1960323E+00 ( 5.334eV) 0.1561309E+00 ( 4.249eV) -0.9730037E-01 ( -2.648eV) Brillouin zone point: 703 pathlength=192.737162 k =< 0.818 0.727 0.455> . =< 0.698 0.967 -0.099> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951963E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602927E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337725E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922743E+00 ( 27.001eV) 0.8635468E+00 ( 23.498eV) 0.8170774E+00 ( 22.234eV) 0.3490162E+00 ( 9.497eV) 0.2317129E+00 ( 6.305eV) 0.1265178E+00 ( 3.443eV) -0.8968558E-01 ( -2.440eV) Brillouin zone point: 704 pathlength=192.885241 k =< 0.909 0.727 0.455> . =< 0.838 0.967 -0.148> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647656E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708520E+00 ( 26.418eV) 0.9080322E+00 ( 24.709eV) 0.7751687E+00 ( 21.094eV) 0.3154692E+00 ( 8.584eV) 0.2588738E+00 ( 7.044eV) 0.9538061E-01 ( 2.595eV) -0.6747179E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 705 == == Optimizing Brillouin Zone Point: 706 == == Optimizing Brillouin Zone Point: 707 == == Optimizing Brillouin Zone Point: 708 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.172181E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.186186E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.191084E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.180728E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 705 pathlength=194.421749 k =< 0.000 0.818 0.455> . =< -0.628 1.088 0.296> orbital energies: 0.3498629E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433006E+01 ( 93.418eV) 0.3180029E+01 ( 86.534eV) 0.3124412E+01 ( 85.020eV) 0.3110200E+01 ( 84.634eV) 0.3038677E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837319E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610928E+01 ( 71.048eV) 0.2561136E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400872E+01 ( 65.332eV) 0.2139379E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575425E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416289E+01 ( 38.540eV) 0.1231784E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415110E+00 ( 25.620eV) 0.9075020E+00 ( 24.695eV) 0.7715015E+00 ( 20.994eV) 0.3541616E+00 ( 9.637eV) 0.2936403E+00 ( 7.990eV) 0.3498716E-01 ( 0.952eV) -0.5226542E-01 ( -1.422eV) Brillouin zone point: 706 pathlength=194.569828 k =< 0.091 0.818 0.455> . =< -0.489 1.088 0.247> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841092E+01 ( 77.311eV) 0.2811383E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597773E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091621E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051395E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936512E+00 ( 24.318eV) 0.7933569E+00 ( 21.589eV) 0.3232371E+00 ( 8.796eV) 0.2409987E+00 ( 6.558eV) 0.5429512E-01 ( 1.477eV) -0.3281607E-01 ( -0.893eV) Brillouin zone point: 707 pathlength=194.717907 k =< 0.182 0.818 0.455> . =< -0.349 1.088 0.197> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073814E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881842E+01 ( 78.420eV) 0.2790293E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158720E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543034E+01 ( 41.988eV) 0.1367860E+01 ( 37.222eV) 0.1205372E+01 ( 32.800eV) 0.1047590E+01 ( 28.507eV) 0.9752361E+00 ( 26.538eV) 0.8851489E+00 ( 24.086eV) 0.8412943E+00 ( 22.893eV) 0.2675839E+00 ( 7.281eV) 0.1959039E+00 ( 5.331eV) 0.9417828E-01 ( 2.563eV) -0.1472693E-01 ( -0.401eV) Brillouin zone point: 708 pathlength=194.865986 k =< 0.273 0.818 0.455> . =< -0.209 1.088 0.148> orbital energies: 0.3729589E+01 ( 101.488eV) 0.3479396E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299168E+01 ( 89.776eV) 0.3098094E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570166E+01 ( 69.938eV) 0.2447631E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317662E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140044E+01 ( 58.234eV) 0.2107183E+01 ( 57.340eV) 0.2042714E+01 ( 55.586eV) 0.1680527E+01 ( 45.730eV) 0.1617928E+01 ( 44.026eV) 0.1339147E+01 ( 36.440eV) 0.1280433E+01 ( 34.843eV) 0.1062315E+01 ( 28.907eV) 0.9938026E+00 ( 27.043eV) 0.8451285E+00 ( 22.997eV) 0.8211498E+00 ( 22.345eV) 0.2231028E+00 ( 6.071eV) 0.1984505E+00 ( 5.400eV) 0.9540660E-01 ( 2.596eV) 0.1101566E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 709 == == Optimizing Brillouin Zone Point: 710 == == Optimizing Brillouin Zone Point: 711 == == Optimizing Brillouin Zone Point: 712 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.896051E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.733802E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.709910E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.764123E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 709 pathlength=195.014065 k =< 0.364 0.818 0.455> . =< -0.070 1.088 0.099> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590251E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161279E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896518E+01 ( 78.819eV) 0.2658703E+01 ( 72.348eV) 0.2643994E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445359E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184075E+01 ( 59.432eV) 0.2179789E+01 ( 59.316eV) 0.2110432E+01 ( 57.428eV) 0.2024927E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369942E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065319E+01 ( 28.989eV) 0.8217699E+00 ( 22.362eV) 0.7403269E+00 ( 20.145eV) 0.2591349E+00 ( 7.051eV) 0.1899596E+00 ( 5.169eV) 0.5370110E-01 ( 1.461eV) 0.4040960E-01 ( 1.100eV) Brillouin zone point: 710 pathlength=195.162144 k =< 0.455 0.818 0.455> . =< 0.070 1.088 0.049> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527415E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233156E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023410E+01 ( 82.272eV) 0.2875773E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177800E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930312E+01 ( 52.527eV) 0.1773474E+01 ( 48.259eV) 0.1555960E+01 ( 42.340eV) 0.1398298E+01 ( 38.050eV) 0.1274064E+01 ( 34.669eV) 0.1094854E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231263E+00 ( 22.399eV) 0.7034947E+00 ( 19.143eV) 0.2883832E+00 ( 7.847eV) 0.1926492E+00 ( 5.242eV) 0.9013819E-01 ( 2.453eV) -0.5302713E-02 ( -0.144eV) Brillouin zone point: 711 pathlength=195.310224 k =< 0.545 0.818 0.455> . =< 0.209 1.088 0.000> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596427E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425681E+01 ( 66.007eV) 0.2414363E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365501E+01 ( 37.157eV) 0.1284875E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416457E+00 ( 22.903eV) 0.7424695E+00 ( 20.204eV) 0.2744107E+00 ( 7.467eV) 0.2176697E+00 ( 5.923eV) 0.1299325E+00 ( 3.536eV) -0.4717986E-01 ( -1.284eV) Brillouin zone point: 712 pathlength=195.458303 k =< 0.636 0.818 0.455> . =< 0.349 1.088 -0.049> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357479E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011252E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443523E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344932E+01 ( 36.598eV) 0.1252881E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398012E+00 ( 25.573eV) 0.8715482E+00 ( 23.716eV) 0.8119979E+00 ( 22.096eV) 0.2959298E+00 ( 8.053eV) 0.2107909E+00 ( 5.736eV) 0.1568690E+00 ( 4.269eV) -0.7583401E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 713 == == Optimizing Brillouin Zone Point: 714 == == Optimizing Brillouin Zone Point: 715 == == Optimizing Brillouin Zone Point: 716 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.844670E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.986622E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.964879E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.168930E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 713 pathlength=195.606382 k =< 0.727 0.818 0.455> . =< 0.489 1.088 -0.099> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140970E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180847E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337725E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922744E+00 ( 27.001eV) 0.8635468E+00 ( 23.498eV) 0.8170777E+00 ( 22.234eV) 0.3490156E+00 ( 9.497eV) 0.2317135E+00 ( 6.305eV) 0.1265179E+00 ( 3.443eV) -0.8968538E-01 ( -2.440eV) Brillouin zone point: 714 pathlength=195.754461 k =< 0.818 0.818 0.455> . =< 0.628 1.088 -0.148> orbital energies: 0.3512989E+01 ( 95.594eV) 0.3501141E+01 ( 95.272eV) 0.3491823E+01 ( 95.018eV) 0.3312812E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065539E+01 ( 83.418eV) 0.3060674E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776218E+01 ( 75.545eV) 0.2752218E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609577E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270662E+01 ( 61.788eV) 0.2064983E+01 ( 56.192eV) 0.1971564E+01 ( 53.649eV) 0.1934398E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433200E+01 ( 39.000eV) 0.1349868E+01 ( 36.732eV) 0.1226035E+01 ( 33.362eV) 0.1075502E+01 ( 29.266eV) 0.9371510E+00 ( 25.501eV) 0.8816819E+00 ( 23.992eV) 0.7926094E+00 ( 21.568eV) 0.3761661E+00 ( 10.236eV) 0.2787496E+00 ( 7.585eV) 0.8034564E-01 ( 2.186eV) -0.8864194E-01 ( -2.412eV) Brillouin zone point: 715 pathlength=195.902540 k =< 0.909 0.818 0.455> . =< 0.768 1.088 -0.197> orbital energies: 0.3683675E+01 ( 100.239eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491646E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344029E+00 ( 25.427eV) 0.8462988E+00 ( 23.029eV) 0.8075148E+00 ( 21.974eV) 0.3620759E+00 ( 9.853eV) 0.3172377E+00 ( 8.633eV) 0.4676119E-01 ( 1.272eV) -0.7431433E-01 ( -2.022eV) Brillouin zone point: 716 pathlength=197.439047 k =< 0.000 0.909 0.455> . =< -0.698 1.209 0.247> orbital energies: 0.3613996E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245030E+01 ( 88.302eV) 0.3237611E+01 ( 88.101eV) 0.3180507E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724621E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568960E+01 ( 69.906eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830486E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503772E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697398E+00 ( 23.667eV) 0.8407092E+00 ( 22.877eV) 0.8085883E+00 ( 22.003eV) 0.3871589E+00 ( 10.535eV) 0.3637753E+00 ( 9.899eV) 0.1501012E-01 ( 0.408eV) -0.7241931E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 717 == == Optimizing Brillouin Zone Point: 718 == == Optimizing Brillouin Zone Point: 719 == == Optimizing Brillouin Zone Point: 720 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.166002E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.188375E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.172873E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.947760E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 717 pathlength=197.587127 k =< 0.091 0.909 0.455> . =< -0.558 1.209 0.197> orbital energies: 0.3599391E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178473E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870527E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467203E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069427E+01 ( 29.101eV) 0.9344055E+00 ( 25.427eV) 0.8462947E+00 ( 23.029eV) 0.8075158E+00 ( 21.974eV) 0.3620695E+00 ( 9.852eV) 0.3172437E+00 ( 8.633eV) 0.4676074E-01 ( 1.272eV) -0.7431420E-01 ( -2.022eV) Brillouin zone point: 718 pathlength=197.735206 k =< 0.182 0.909 0.455> . =< -0.419 1.209 0.148> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988865E+01 ( 81.332eV) 0.2918053E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470634E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238178E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708533E+00 ( 26.418eV) 0.9080294E+00 ( 24.709eV) 0.7751674E+00 ( 21.094eV) 0.3154648E+00 ( 8.584eV) 0.2588777E+00 ( 7.044eV) 0.9538024E-01 ( 2.595eV) -0.6747139E-01 ( -1.836eV) Brillouin zone point: 719 pathlength=197.883285 k =< 0.273 0.909 0.455> . =< -0.279 1.209 0.099> orbital energies: 0.3617068E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018831E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779753E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414360E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365507E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416499E+00 ( 22.903eV) 0.7424666E+00 ( 20.204eV) 0.2744043E+00 ( 7.467eV) 0.2176719E+00 ( 5.923eV) 0.1299351E+00 ( 3.536eV) -0.4717976E-01 ( -1.284eV) Brillouin zone point: 720 pathlength=198.031364 k =< 0.364 0.909 0.455> . =< -0.140 1.209 0.049> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192741E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398185E+01 ( 65.258eV) 0.2388263E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350751E+01 ( 36.756eV) 0.1347798E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464883E+00 ( 20.313eV) 0.7152404E+00 ( 19.463eV) 0.2509479E+00 ( 6.829eV) 0.2453244E+00 ( 6.676eV) 0.9129911E-01 ( 2.484eV) -0.1259666E-01 ( -0.343eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 721 == == Optimizing Brillouin Zone Point: 722 == == Optimizing Brillouin Zone Point: 723 == == Optimizing Brillouin Zone Point: 724 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.846785E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.887733E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.730389E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.955706E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 721 pathlength=198.179443 k =< 0.455 0.909 0.455> . =< 0.000 1.209 0.000> orbital energies: 0.3669023E+01 ( 99.840eV) 0.3630112E+01 ( 98.781eV) 0.3485176E+01 ( 94.837eV) 0.3392220E+01 ( 92.308eV) 0.3240482E+01 ( 88.179eV) 0.3141474E+01 ( 85.485eV) 0.3108631E+01 ( 84.591eV) 0.3003042E+01 ( 81.718eV) 0.2538771E+01 ( 69.084eV) 0.2468565E+01 ( 67.174eV) 0.2433707E+01 ( 66.225eV) 0.2398090E+01 ( 65.256eV) 0.2385681E+01 ( 64.918eV) 0.2328302E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233723E+01 ( 60.783eV) 0.2009187E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742193E+01 ( 47.408eV) 0.1651253E+01 ( 44.933eV) 0.1383499E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126293E+01 ( 30.648eV) 0.1119312E+01 ( 30.458eV) 0.7235320E+00 ( 19.688eV) 0.6887181E+00 ( 18.741eV) 0.2717274E+00 ( 7.394eV) 0.2398344E+00 ( 6.526eV) 0.3655550E-01 ( 0.995eV) 0.3362592E-01 ( 0.915eV) Brillouin zone point: 722 pathlength=198.327522 k =< 0.545 0.909 0.455> . =< 0.140 1.209 -0.049> orbital energies: 0.3651272E+01 ( 99.357eV) 0.3588320E+01 ( 97.644eV) 0.3572561E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024499E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398189E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464870E+00 ( 20.313eV) 0.7152419E+00 ( 19.463eV) 0.2509491E+00 ( 6.829eV) 0.2453237E+00 ( 6.676eV) 0.9129896E-01 ( 2.484eV) -0.1259688E-01 ( -0.343eV) Brillouin zone point: 723 pathlength=198.475602 k =< 0.636 0.909 0.455> . =< 0.279 1.209 -0.099> orbital energies: 0.3617067E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078973E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779755E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594035E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081056E+01 ( 29.417eV) 0.1007657E+01 ( 27.420eV) 0.8416486E+00 ( 22.903eV) 0.7424679E+00 ( 20.204eV) 0.2744054E+00 ( 7.467eV) 0.2176721E+00 ( 5.923eV) 0.1299345E+00 ( 3.536eV) -0.4717982E-01 ( -1.284eV) Brillouin zone point: 724 pathlength=198.623681 k =< 0.727 0.909 0.455> . =< 0.419 1.209 -0.148> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363496E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988862E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647657E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242282E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708522E+00 ( 26.418eV) 0.9080326E+00 ( 24.709eV) 0.7751683E+00 ( 21.094eV) 0.3154681E+00 ( 8.584eV) 0.2588750E+00 ( 7.044eV) 0.9538026E-01 ( 2.595eV) -0.6747151E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 725 == == Optimizing Brillouin Zone Point: 726 == == Optimizing Brillouin Zone Point: 727 == == Optimizing Brillouin Zone Point: 728 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.963470E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.814885E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.267274E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.264145E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 725 pathlength=198.771760 k =< 0.818 0.909 0.455> . =< 0.558 1.209 -0.197> orbital energies: 0.3599385E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178476E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870529E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643981E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491645E+01 ( 67.802eV) 0.2337959E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344027E+00 ( 25.427eV) 0.8462990E+00 ( 23.029eV) 0.8075145E+00 ( 21.974eV) 0.3620751E+00 ( 9.853eV) 0.3172389E+00 ( 8.633eV) 0.4676093E-01 ( 1.272eV) -0.7431436E-01 ( -2.022eV) Brillouin zone point: 726 pathlength=198.919839 k =< 0.909 0.909 0.455> . =< 0.698 1.209 -0.247> orbital energies: 0.3613991E+01 ( 98.342eV) 0.3537889E+01 ( 96.272eV) 0.3356696E+01 ( 91.341eV) 0.3245045E+01 ( 88.303eV) 0.3237600E+01 ( 88.100eV) 0.3180509E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871390E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724621E+01 ( 74.141eV) 0.2673088E+01 ( 72.739eV) 0.2665217E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503284E+01 ( 68.118eV) 0.2440332E+01 ( 66.405eV) 0.2193208E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503769E+01 ( 40.920eV) 0.1448649E+01 ( 39.420eV) 0.1415339E+01 ( 38.514eV) 0.1290854E+01 ( 35.126eV) 0.1089609E+01 ( 29.650eV) 0.8697373E+00 ( 23.667eV) 0.8407148E+00 ( 22.877eV) 0.8085852E+00 ( 22.003eV) 0.3871652E+00 ( 10.535eV) 0.3637697E+00 ( 9.899eV) 0.1501020E-01 ( 0.408eV) -0.7241940E-01 ( -1.971eV) Brillouin zone point: 727 pathlength=200.719270 k =< 0.000 0.000 0.545> . =< 0.000 0.000 0.888> orbital energies: 0.3612954E+01 ( 98.314eV) 0.3485422E+01 ( 94.844eV) 0.3356806E+01 ( 91.344eV) 0.3356799E+01 ( 91.344eV) 0.3270046E+01 ( 88.983eV) 0.3270040E+01 ( 88.983eV) 0.3046203E+01 ( 82.892eV) 0.2787579E+01 ( 75.854eV) 0.2784044E+01 ( 75.758eV) 0.2784040E+01 ( 75.758eV) 0.2681953E+01 ( 72.980eV) 0.2681942E+01 ( 72.980eV) 0.2579428E+01 ( 70.190eV) 0.2448491E+01 ( 66.627eV) 0.2448484E+01 ( 66.627eV) 0.2204560E+01 ( 59.990eV) 0.1795410E+01 ( 48.856eV) 0.1795410E+01 ( 48.856eV) 0.1461577E+01 ( 39.772eV) 0.1461570E+01 ( 39.772eV) 0.1416338E+01 ( 38.541eV) 0.1317399E+01 ( 35.849eV) 0.1089192E+01 ( 29.639eV) 0.8417544E+00 ( 22.905eV) 0.8185454E+00 ( 22.274eV) 0.8185386E+00 ( 22.274eV) 0.3987197E+00 ( 10.850eV) 0.3987112E+00 ( 10.850eV) 0.2685660E-01 ( 0.731eV) -0.9489800E-01 ( -2.582eV) Brillouin zone point: 728 pathlength=200.867349 k =< 0.091 0.000 0.545> . =< 0.140 0.000 0.839> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237602E+01 ( 88.100eV) 0.3180506E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817125E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697400E+00 ( 23.667eV) 0.8407075E+00 ( 22.877eV) 0.8085901E+00 ( 22.003eV) 0.3871575E+00 ( 10.535eV) 0.3637770E+00 ( 9.899eV) 0.1501020E-01 ( 0.408eV) -0.7241924E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 729 == == Optimizing Brillouin Zone Point: 730 == == Optimizing Brillouin Zone Point: 731 == == Optimizing Brillouin Zone Point: 732 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.285944E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.295697E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.114588E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.896605E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 729 pathlength=201.015428 k =< 0.182 0.000 0.545> . =< 0.279 0.000 0.790> orbital energies: 0.3498628E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433006E+01 ( 93.418eV) 0.3180029E+01 ( 86.534eV) 0.3124413E+01 ( 85.020eV) 0.3110197E+01 ( 84.633eV) 0.3038678E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837319E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561135E+01 ( 69.693eV) 0.2549940E+01 ( 69.388eV) 0.2415394E+01 ( 65.727eV) 0.2400877E+01 ( 65.332eV) 0.2139381E+01 ( 58.216eV) 0.1991596E+01 ( 54.195eV) 0.1855592E+01 ( 50.494eV) 0.1575426E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231784E+01 ( 33.519eV) 0.1056509E+01 ( 28.749eV) 0.9415120E+00 ( 25.620eV) 0.9075024E+00 ( 24.695eV) 0.7715012E+00 ( 20.994eV) 0.3541615E+00 ( 9.637eV) 0.2936405E+00 ( 7.990eV) 0.3498710E-01 ( 0.952eV) -0.5226560E-01 ( -1.422eV) Brillouin zone point: 730 pathlength=201.163508 k =< 0.273 0.000 0.545> . =< 0.419 0.000 0.740> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127900E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754387E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489650E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026825E+01 ( 27.942eV) 0.9930318E+00 ( 27.022eV) 0.9481848E+00 ( 25.802eV) 0.7324389E+00 ( 19.931eV) 0.3175428E+00 ( 8.641eV) 0.2184214E+00 ( 5.944eV) 0.7870581E-01 ( 2.142eV) -0.3316475E-01 ( -0.902eV) Brillouin zone point: 731 pathlength=201.311587 k =< 0.364 0.000 0.545> . =< 0.558 0.000 0.691> orbital energies: 0.3586198E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527418E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082595E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472228E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555959E+01 ( 42.340eV) 0.1398301E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071173E+01 ( 29.148eV) 0.8231301E+00 ( 22.399eV) 0.7034932E+00 ( 19.143eV) 0.2883777E+00 ( 7.847eV) 0.1926520E+00 ( 5.242eV) 0.9013917E-01 ( 2.453eV) -0.5302613E-02 ( -0.144eV) Brillouin zone point: 732 pathlength=201.459666 k =< 0.455 0.000 0.545> . =< 0.698 0.000 0.642> orbital energies: 0.3792051E+01 ( 103.188eV) 0.3630114E+01 ( 98.781eV) 0.3485177E+01 ( 94.837eV) 0.3392225E+01 ( 92.308eV) 0.3240467E+01 ( 88.178eV) 0.3141482E+01 ( 85.485eV) 0.3108622E+01 ( 84.591eV) 0.3003045E+01 ( 81.718eV) 0.2538773E+01 ( 69.084eV) 0.2468566E+01 ( 67.174eV) 0.2433708E+01 ( 66.225eV) 0.2398089E+01 ( 65.256eV) 0.2385680E+01 ( 64.918eV) 0.2328299E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233724E+01 ( 60.783eV) 0.2009186E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742196E+01 ( 47.408eV) 0.1651251E+01 ( 44.933eV) 0.1383500E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126306E+01 ( 30.649eV) 0.1119299E+01 ( 30.458eV) 0.7235343E+00 ( 19.689eV) 0.6887167E+00 ( 18.741eV) 0.2717220E+00 ( 7.394eV) 0.2398395E+00 ( 6.526eV) 0.3655651E-01 ( 0.995eV) 0.3362508E-01 ( 0.915eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 733 == == Optimizing Brillouin Zone Point: 734 == == Optimizing Brillouin Zone Point: 735 == == Optimizing Brillouin Zone Point: 736 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.757565E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.705763E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.712791E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.904633E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 733 pathlength=201.607745 k =< 0.545 0.000 0.545> . =< 0.838 0.000 0.592> orbital energies: 0.3698120E+01 ( 100.632eV) 0.3479049E+01 ( 94.670eV) 0.3456663E+01 ( 94.061eV) 0.3272685E+01 ( 89.055eV) 0.3272671E+01 ( 89.055eV) 0.3266810E+01 ( 88.895eV) 0.3090112E+01 ( 84.087eV) 0.3090101E+01 ( 84.087eV) 0.2529165E+01 ( 68.823eV) 0.2508272E+01 ( 68.254eV) 0.2478536E+01 ( 67.445eV) 0.2478534E+01 ( 67.445eV) 0.2337884E+01 ( 63.618eV) 0.2224128E+01 ( 60.522eV) 0.2219087E+01 ( 60.385eV) 0.2219086E+01 ( 60.385eV) 0.2015567E+01 ( 54.847eV) 0.1856895E+01 ( 50.529eV) 0.1727082E+01 ( 46.997eV) 0.1727079E+01 ( 46.997eV) 0.1385133E+01 ( 37.692eV) 0.1360772E+01 ( 37.029eV) 0.1124033E+01 ( 30.587eV) 0.1124020E+01 ( 30.586eV) 0.7042510E+00 ( 19.164eV) 0.6706648E+00 ( 18.250eV) 0.2697561E+00 ( 7.340eV) 0.2697506E+00 ( 7.340eV) 0.8698039E-01 ( 2.367eV) -0.2138525E-01 ( -0.582eV) Brillouin zone point: 734 pathlength=201.755824 k =< 0.636 0.000 0.545> . =< 0.977 0.000 0.543> orbital energies: 0.3737753E+01 ( 101.710eV) 0.3585909E+01 ( 97.578eV) 0.3444534E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257087E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289512E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083634E+01 ( 29.487eV) 0.7562003E+00 ( 20.577eV) 0.6816299E+00 ( 18.548eV) 0.2826424E+00 ( 7.691eV) 0.2540899E+00 ( 6.914eV) 0.1433303E+00 ( 3.900eV) -0.6593182E-01 ( -1.794eV) Brillouin zone point: 735 pathlength=201.903903 k =< 0.727 0.000 0.545> . =< 1.117 0.000 0.494> orbital energies: 0.3595610E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008016E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365292E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606024E+00 ( 23.418eV) 0.7133567E+00 ( 19.412eV) 0.3089290E+00 ( 8.406eV) 0.2585254E+00 ( 7.035eV) 0.1561559E+00 ( 4.249eV) -0.9582103E-01 ( -2.607eV) Brillouin zone point: 736 pathlength=202.051983 k =< 0.818 0.000 0.545> . =< 1.256 0.000 0.444> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494575E+01 ( 95.093eV) 0.3421230E+01 ( 93.097eV) 0.3380631E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015980E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759190E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541009E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092803E+01 ( 56.949eV) 0.2076921E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567976E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849832E+00 ( 26.803eV) 0.9388839E+00 ( 25.549eV) 0.9241822E+00 ( 25.148eV) 0.7543820E+00 ( 20.528eV) 0.3444732E+00 ( 9.374eV) 0.3203739E+00 ( 8.718eV) 0.1088670E+00 ( 2.962eV) -0.1102272E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 737 == == Optimizing Brillouin Zone Point: 738 == == Optimizing Brillouin Zone Point: 739 == == Optimizing Brillouin Zone Point: 740 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.979900E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.185834E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.172089E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.178355E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 737 pathlength=202.200062 k =< 0.909 0.000 0.545> . =< 1.396 0.000 0.395> orbital energies: 0.3654633E+01 ( 99.448eV) 0.3622207E+01 ( 98.566eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270771E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790184E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667014E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389090E+01 ( 37.799eV) 0.1289459E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684497E+00 ( 23.632eV) 0.8518480E+00 ( 23.180eV) 0.7963955E+00 ( 21.671eV) 0.3799944E+00 ( 10.340eV) 0.3784847E+00 ( 10.299eV) 0.6086613E-01 ( 1.656eV) -0.1093574E+00 ( -2.976eV) Brillouin zone point: 738 pathlength=203.736569 k =< 0.000 0.091 0.545> . =< -0.070 0.121 0.839> orbital energies: 0.3613994E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237602E+01 ( 88.100eV) 0.3180507E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503276E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830484E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503770E+01 ( 40.920eV) 0.1448645E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290856E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697400E+00 ( 23.667eV) 0.8407092E+00 ( 22.877eV) 0.8085884E+00 ( 22.003eV) 0.3871589E+00 ( 10.535eV) 0.3637753E+00 ( 9.899eV) 0.1500951E-01 ( 0.408eV) -0.7241837E-01 ( -1.971eV) Brillouin zone point: 739 pathlength=203.884648 k =< 0.091 0.091 0.545> . =< 0.070 0.121 0.790> orbital energies: 0.3613991E+01 ( 98.342eV) 0.3537889E+01 ( 96.272eV) 0.3356695E+01 ( 91.341eV) 0.3245045E+01 ( 88.303eV) 0.3237600E+01 ( 88.100eV) 0.3180509E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871390E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724622E+01 ( 74.141eV) 0.2673088E+01 ( 72.739eV) 0.2665217E+01 ( 72.525eV) 0.2568958E+01 ( 69.905eV) 0.2503285E+01 ( 68.118eV) 0.2440332E+01 ( 66.405eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503769E+01 ( 40.920eV) 0.1448649E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290854E+01 ( 35.126eV) 0.1089609E+01 ( 29.650eV) 0.8697373E+00 ( 23.667eV) 0.8407148E+00 ( 22.877eV) 0.8085852E+00 ( 22.003eV) 0.3871651E+00 ( 10.535eV) 0.3637696E+00 ( 9.899eV) 0.1501019E-01 ( 0.408eV) -0.7241941E-01 ( -1.971eV) Brillouin zone point: 740 pathlength=204.032727 k =< 0.182 0.091 0.545> . =< 0.209 0.121 0.740> orbital energies: 0.3599386E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870529E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722514E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491646E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344034E+00 ( 25.427eV) 0.8462991E+00 ( 23.029eV) 0.8075139E+00 ( 21.974eV) 0.3620758E+00 ( 9.853eV) 0.3172382E+00 ( 8.633eV) 0.4676036E-01 ( 1.272eV) -0.7431387E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 741 == == Optimizing Brillouin Zone Point: 742 == == Optimizing Brillouin Zone Point: 743 == == Optimizing Brillouin Zone Point: 744 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.206009E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.109042E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.947755E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.848432E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 741 pathlength=204.180807 k =< 0.273 0.091 0.545> . =< 0.349 0.121 0.691> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363496E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988862E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684636E+01 ( 73.053eV) 0.2647657E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023566E+01 ( 27.853eV) 0.9708535E+00 ( 26.418eV) 0.9080324E+00 ( 24.709eV) 0.7751679E+00 ( 21.094eV) 0.3154690E+00 ( 8.584eV) 0.2588742E+00 ( 7.044eV) 0.9538053E-01 ( 2.595eV) -0.6747171E-01 ( -1.836eV) Brillouin zone point: 742 pathlength=204.328886 k =< 0.364 0.091 0.545> . =< 0.489 0.121 0.642> orbital energies: 0.3617065E+01 ( 98.426eV) 0.3596429E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779755E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594035E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081056E+01 ( 29.417eV) 0.1007656E+01 ( 27.420eV) 0.8416487E+00 ( 22.903eV) 0.7424676E+00 ( 20.204eV) 0.2744067E+00 ( 7.467eV) 0.2176705E+00 ( 5.923eV) 0.1299345E+00 ( 3.536eV) -0.4718013E-01 ( -1.284eV) Brillouin zone point: 743 pathlength=204.476965 k =< 0.455 0.091 0.545> . =< 0.628 0.121 0.592> orbital energies: 0.3651273E+01 ( 99.357eV) 0.3588320E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024499E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388263E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464870E+00 ( 20.313eV) 0.7152419E+00 ( 19.463eV) 0.2509491E+00 ( 6.829eV) 0.2453237E+00 ( 6.676eV) 0.9129896E-01 ( 2.484eV) -0.1259687E-01 ( -0.343eV) Brillouin zone point: 744 pathlength=204.625044 k =< 0.545 0.091 0.545> . =< 0.768 0.121 0.543> orbital energies: 0.3669023E+01 ( 99.840eV) 0.3630112E+01 ( 98.781eV) 0.3485176E+01 ( 94.837eV) 0.3392220E+01 ( 92.308eV) 0.3240482E+01 ( 88.179eV) 0.3141474E+01 ( 85.485eV) 0.3108631E+01 ( 84.591eV) 0.3003042E+01 ( 81.718eV) 0.2538772E+01 ( 69.084eV) 0.2468565E+01 ( 67.174eV) 0.2433707E+01 ( 66.225eV) 0.2398090E+01 ( 65.256eV) 0.2385681E+01 ( 64.918eV) 0.2328302E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233723E+01 ( 60.783eV) 0.2009187E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742193E+01 ( 47.408eV) 0.1651253E+01 ( 44.933eV) 0.1383499E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126293E+01 ( 30.648eV) 0.1119312E+01 ( 30.458eV) 0.7235320E+00 ( 19.688eV) 0.6887181E+00 ( 18.741eV) 0.2717274E+00 ( 7.394eV) 0.2398344E+00 ( 6.526eV) 0.3655550E-01 ( 0.995eV) 0.3362592E-01 ( 0.915eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 745 == == Optimizing Brillouin Zone Point: 746 == == Optimizing Brillouin Zone Point: 747 == == Optimizing Brillouin Zone Point: 748 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.888693E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.730585E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.955554E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.963554E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 0.333433058956599 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 745 pathlength=204.773123 k =< 0.636 0.091 0.545> . =< 0.907 0.121 0.494> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572565E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192741E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350751E+01 ( 36.756eV) 0.1347798E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464883E+00 ( 20.313eV) 0.7152404E+00 ( 19.463eV) 0.2509479E+00 ( 6.829eV) 0.2453244E+00 ( 6.676eV) 0.9129911E-01 ( 2.484eV) -0.1259666E-01 ( -0.343eV) Brillouin zone point: 746 pathlength=204.921202 k =< 0.727 0.091 0.545> . =< 1.047 0.121 0.444> orbital energies: 0.3617068E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018831E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779753E+01 ( 75.642eV) 0.2714900E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414360E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594032E+01 ( 43.376eV) 0.1365508E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416494E+00 ( 22.903eV) 0.7424668E+00 ( 20.204eV) 0.2744047E+00 ( 7.467eV) 0.2176720E+00 ( 5.923eV) 0.1299346E+00 ( 3.536eV) -0.4717958E-01 ( -1.284eV) Brillouin zone point: 747 pathlength=205.069282 k =< 0.818 0.091 0.545> . =< 1.187 0.121 0.395> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066424E+01 ( 83.442eV) 0.2988865E+01 ( 81.332eV) 0.2918053E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647655E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470634E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891914E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238179E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708530E+00 ( 26.418eV) 0.9080299E+00 ( 24.709eV) 0.7751676E+00 ( 21.094eV) 0.3154639E+00 ( 8.584eV) 0.2588785E+00 ( 7.044eV) 0.9538010E-01 ( 2.595eV) -0.6747127E-01 ( -1.836eV) Brillouin zone point: 748 pathlength=205.217361 k =< 0.909 0.091 0.545> . =< 1.326 0.121 0.346> orbital energies: 0.3599390E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178473E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870526E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597939E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069427E+01 ( 29.101eV) 0.9344050E+00 ( 25.427eV) 0.8462945E+00 ( 23.029eV) 0.8075164E+00 ( 21.974eV) 0.3620687E+00 ( 9.852eV) 0.3172444E+00 ( 8.633eV) 0.4676076E-01 ( 1.272eV) -0.7431416E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 749 == == Optimizing Brillouin Zone Point: 750 == == Optimizing Brillouin Zone Point: 751 == == Optimizing Brillouin Zone Point: 752 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.192471E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.175964E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.178833E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.179884E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 749 pathlength=206.753868 k =< 0.000 0.182 0.545> . =< -0.140 0.242 0.790> orbital energies: 0.3498628E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433005E+01 ( 93.418eV) 0.3180029E+01 ( 86.534eV) 0.3124413E+01 ( 85.020eV) 0.3110199E+01 ( 84.633eV) 0.3038677E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837319E+01 ( 77.208eV) 0.2734079E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561136E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415396E+01 ( 65.727eV) 0.2400874E+01 ( 65.332eV) 0.2139381E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575425E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416289E+01 ( 38.540eV) 0.1231784E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415117E+00 ( 25.620eV) 0.9075014E+00 ( 24.695eV) 0.7715014E+00 ( 20.994eV) 0.3541616E+00 ( 9.637eV) 0.2936402E+00 ( 7.990eV) 0.3498708E-01 ( 0.952eV) -0.5226562E-01 ( -1.422eV) Brillouin zone point: 750 pathlength=206.901947 k =< 0.091 0.182 0.545> . =< 0.000 0.242 0.740> orbital energies: 0.3599386E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491646E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467209E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344028E+00 ( 25.427eV) 0.8462992E+00 ( 23.029eV) 0.8075143E+00 ( 21.974eV) 0.3620760E+00 ( 9.853eV) 0.3172380E+00 ( 8.633eV) 0.4676092E-01 ( 1.272eV) -0.7431433E-01 ( -2.022eV) Brillouin zone point: 751 pathlength=207.050026 k =< 0.182 0.182 0.545> . =< 0.140 0.242 0.691> orbital energies: 0.3512993E+01 ( 95.594eV) 0.3501140E+01 ( 95.272eV) 0.3491821E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065541E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776218E+01 ( 75.545eV) 0.2752218E+01 ( 74.892eV) 0.2613016E+01 ( 71.104eV) 0.2609571E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270662E+01 ( 61.788eV) 0.2064983E+01 ( 56.192eV) 0.1971564E+01 ( 53.649eV) 0.1934398E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433200E+01 ( 39.000eV) 0.1349868E+01 ( 36.732eV) 0.1226035E+01 ( 33.362eV) 0.1075502E+01 ( 29.266eV) 0.9371510E+00 ( 25.501eV) 0.8816819E+00 ( 23.992eV) 0.7926094E+00 ( 21.568eV) 0.3761661E+00 ( 10.236eV) 0.2787496E+00 ( 7.585eV) 0.8034563E-01 ( 2.186eV) -0.8864195E-01 ( -2.412eV) Brillouin zone point: 752 pathlength=207.198105 k =< 0.273 0.182 0.545> . =< 0.279 0.242 0.642> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140970E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696930E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337725E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922745E+00 ( 27.001eV) 0.8635466E+00 ( 23.498eV) 0.8170773E+00 ( 22.234eV) 0.3490162E+00 ( 9.497eV) 0.2317130E+00 ( 6.305eV) 0.1265177E+00 ( 3.443eV) -0.8968558E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 753 == == Optimizing Brillouin Zone Point: 754 == == Optimizing Brillouin Zone Point: 755 == == Optimizing Brillouin Zone Point: 756 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.989229E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.101470E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.101403E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.837493E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 753 pathlength=207.346185 k =< 0.364 0.182 0.545> . =< 0.419 0.242 0.592> orbital energies: 0.3687836E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.118eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443523E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058019E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914599E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344931E+01 ( 36.598eV) 0.1252882E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398017E+00 ( 25.574eV) 0.8715474E+00 ( 23.716eV) 0.8119979E+00 ( 22.096eV) 0.2959309E+00 ( 8.053eV) 0.2107898E+00 ( 5.736eV) 0.1568691E+00 ( 4.269eV) -0.7583421E-01 ( -2.064eV) Brillouin zone point: 754 pathlength=207.494264 k =< 0.455 0.182 0.545> . =< 0.558 0.242 0.543> orbital energies: 0.3617064E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315823E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549403E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322754E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716569E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365501E+01 ( 37.157eV) 0.1284875E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416455E+00 ( 22.903eV) 0.7424695E+00 ( 20.204eV) 0.2744096E+00 ( 7.467eV) 0.2176703E+00 ( 5.923eV) 0.1299331E+00 ( 3.536eV) -0.4718005E-01 ( -1.284eV) Brillouin zone point: 755 pathlength=207.642343 k =< 0.545 0.182 0.545> . =< 0.698 0.242 0.494> orbital energies: 0.3586195E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023410E+01 ( 82.272eV) 0.2875773E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177800E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930313E+01 ( 52.527eV) 0.1773474E+01 ( 48.259eV) 0.1555960E+01 ( 42.340eV) 0.1398298E+01 ( 38.050eV) 0.1274064E+01 ( 34.669eV) 0.1094854E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231263E+00 ( 22.399eV) 0.7034947E+00 ( 19.143eV) 0.2883832E+00 ( 7.847eV) 0.1926492E+00 ( 5.242eV) 0.9013820E-01 ( 2.453eV) -0.5302710E-02 ( -0.144eV) Brillouin zone point: 756 pathlength=207.790422 k =< 0.636 0.182 0.545> . =< 0.838 0.242 0.444> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161279E+01 ( 86.023eV) 0.3071917E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643991E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376119E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179772E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024927E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586115E+01 ( 43.161eV) 0.1369942E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065319E+01 ( 28.989eV) 0.8217700E+00 ( 22.362eV) 0.7403269E+00 ( 20.145eV) 0.2591352E+00 ( 7.051eV) 0.1899594E+00 ( 5.169eV) 0.5370444E-01 ( 1.461eV) 0.4040620E-01 ( 1.100eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 757 == == Optimizing Brillouin Zone Point: 758 == == Optimizing Brillouin Zone Point: 759 == == Optimizing Brillouin Zone Point: 760 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.824928E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.902897E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.766675E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.201401E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 757 pathlength=207.938501 k =< 0.727 0.182 0.545> . =< 0.977 0.242 0.395> orbital energies: 0.3729590E+01 ( 101.488eV) 0.3479397E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658174E+01 ( 72.333eV) 0.2570168E+01 ( 69.938eV) 0.2447631E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339145E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938027E+00 ( 27.043eV) 0.8451287E+00 ( 22.997eV) 0.8211498E+00 ( 22.345eV) 0.2231027E+00 ( 6.071eV) 0.1984502E+00 ( 5.400eV) 0.9540667E-01 ( 2.596eV) 0.1101629E-01 ( 0.300eV) Brillouin zone point: 758 pathlength=208.086580 k =< 0.818 0.182 0.545> . =< 1.117 0.242 0.346> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881841E+01 ( 78.420eV) 0.2790293E+01 ( 75.928eV) 0.2659155E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543034E+01 ( 41.988eV) 0.1367859E+01 ( 37.222eV) 0.1205373E+01 ( 32.800eV) 0.1047590E+01 ( 28.507eV) 0.9752361E+00 ( 26.538eV) 0.8851488E+00 ( 24.086eV) 0.8412942E+00 ( 22.893eV) 0.2675839E+00 ( 7.281eV) 0.1959040E+00 ( 5.331eV) 0.9417880E-01 ( 2.563eV) -0.1472745E-01 ( -0.401eV) Brillouin zone point: 759 pathlength=208.234660 k =< 0.909 0.182 0.545> . =< 1.256 0.242 0.296> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841092E+01 ( 77.311eV) 0.2811383E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597773E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056487E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008731E+01 ( 27.449eV) 0.8936507E+00 ( 24.318eV) 0.7933574E+00 ( 21.589eV) 0.3232362E+00 ( 8.796eV) 0.2410000E+00 ( 6.558eV) 0.5429492E-01 ( 1.477eV) -0.3281630E-01 ( -0.893eV) Brillouin zone point: 760 pathlength=209.771167 k =< 0.000 0.273 0.545> . =< -0.209 0.363 0.740> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281076E+01 ( 89.283eV) 0.3163120E+01 ( 86.074eV) 0.3127900E+01 ( 85.115eV) 0.3030419E+01 ( 82.463eV) 0.2823255E+01 ( 76.825eV) 0.2754387E+01 ( 74.951eV) 0.2740887E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506863E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356979E+01 ( 64.137eV) 0.2315875E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489651E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026825E+01 ( 27.942eV) 0.9930319E+00 ( 27.022eV) 0.9481845E+00 ( 25.802eV) 0.7324394E+00 ( 19.931eV) 0.3175429E+00 ( 8.641eV) 0.2184211E+00 ( 5.944eV) 0.7870590E-01 ( 2.142eV) -0.3316475E-01 ( -0.902eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 761 == == Optimizing Brillouin Zone Point: 762 == == Optimizing Brillouin Zone Point: 763 == == Optimizing Brillouin Zone Point: 764 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.182636E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.182525E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.163707E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.100819E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 761 pathlength=209.919246 k =< 0.091 0.273 0.545> . =< -0.070 0.363 0.691> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988862E+01 ( 81.332eV) 0.2918060E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647657E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447241E+01 ( 66.593eV) 0.2242284E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708521E+00 ( 26.418eV) 0.9080323E+00 ( 24.709eV) 0.7751682E+00 ( 21.094eV) 0.3154691E+00 ( 8.584eV) 0.2588738E+00 ( 7.044eV) 0.9538051E-01 ( 2.595eV) -0.6747190E-01 ( -1.836eV) Brillouin zone point: 762 pathlength=210.067325 k =< 0.182 0.273 0.545> . =< 0.070 0.363 0.642> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140970E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696930E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337725E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922743E+00 ( 27.001eV) 0.8635468E+00 ( 23.498eV) 0.8170774E+00 ( 22.234eV) 0.3490162E+00 ( 9.497eV) 0.2317129E+00 ( 6.305eV) 0.1265178E+00 ( 3.443eV) -0.8968558E-01 ( -2.440eV) Brillouin zone point: 763 pathlength=210.215404 k =< 0.273 0.273 0.545> . =< 0.209 0.363 0.592> orbital energies: 0.3690460E+01 ( 100.423eV) 0.3495932E+01 ( 95.130eV) 0.3394912E+01 ( 92.381eV) 0.3361807E+01 ( 91.480eV) 0.3134170E+01 ( 85.286eV) 0.3053143E+01 ( 83.081eV) 0.2952432E+01 ( 80.340eV) 0.2939085E+01 ( 79.977eV) 0.2837647E+01 ( 77.217eV) 0.2703955E+01 ( 73.579eV) 0.2638200E+01 ( 71.790eV) 0.2594349E+01 ( 70.596eV) 0.2565332E+01 ( 69.807eV) 0.2424122E+01 ( 65.964eV) 0.2120562E+01 ( 57.704eV) 0.2107321E+01 ( 57.344eV) 0.2073045E+01 ( 56.411eV) 0.1884861E+01 ( 51.290eV) 0.1744670E+01 ( 47.475eV) 0.1440538E+01 ( 39.199eV) 0.1301690E+01 ( 35.421eV) 0.1197894E+01 ( 32.597eV) 0.1035837E+01 ( 28.187eV) 0.9995906E+00 ( 27.200eV) 0.9054238E+00 ( 24.638eV) 0.7856054E+00 ( 21.378eV) 0.3717094E+00 ( 10.115eV) 0.1960323E+00 ( 5.334eV) 0.1561309E+00 ( 4.249eV) -0.9730037E-01 ( -2.648eV) Brillouin zone point: 764 pathlength=210.363484 k =< 0.364 0.273 0.545> . =< 0.349 0.363 0.543> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507686E+01 ( 95.450eV) 0.3424594E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998197E+01 ( 81.586eV) 0.2951963E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180853E+01 ( 59.344eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337723E+01 ( 36.402eV) 0.1214796E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922783E+00 ( 27.001eV) 0.8635471E+00 ( 23.498eV) 0.8170791E+00 ( 22.234eV) 0.3490163E+00 ( 9.497eV) 0.2317177E+00 ( 6.305eV) 0.1265139E+00 ( 3.443eV) -0.8968568E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 765 == == Optimizing Brillouin Zone Point: 766 == == Optimizing Brillouin Zone Point: 767 == == Optimizing Brillouin Zone Point: 768 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.962785E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.107017E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.114822E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.889307E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 765 pathlength=210.511563 k =< 0.455 0.273 0.545> . =< 0.489 0.363 0.494> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363501E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824971E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490611E+01 ( 67.774eV) 0.2470636E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114721E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525850E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708494E+00 ( 26.418eV) 0.9080334E+00 ( 24.709eV) 0.7751705E+00 ( 21.094eV) 0.3154716E+00 ( 8.584eV) 0.2588774E+00 ( 7.044eV) 0.9537684E-01 ( 2.595eV) -0.6747194E-01 ( -1.836eV) Brillouin zone point: 766 pathlength=210.659642 k =< 0.545 0.273 0.545> . =< 0.628 0.363 0.444> orbital energies: 0.3517459E+01 ( 95.716eV) 0.3469514E+01 ( 94.411eV) 0.3341920E+01 ( 90.939eV) 0.3281075E+01 ( 89.283eV) 0.3163125E+01 ( 86.074eV) 0.3127903E+01 ( 85.115eV) 0.3030427E+01 ( 82.463eV) 0.2823254E+01 ( 76.825eV) 0.2754391E+01 ( 74.951eV) 0.2740886E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377046E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315877E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065192E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696071E+01 ( 46.153eV) 0.1489652E+01 ( 40.536eV) 0.1409587E+01 ( 38.357eV) 0.1230106E+01 ( 33.473eV) 0.1026823E+01 ( 27.942eV) 0.9930412E+00 ( 27.022eV) 0.9481793E+00 ( 25.801eV) 0.7324407E+00 ( 19.931eV) 0.3175486E+00 ( 8.641eV) 0.2184219E+00 ( 5.944eV) 0.7870236E-01 ( 2.142eV) -0.3316466E-01 ( -0.902eV) Brillouin zone point: 767 pathlength=210.807721 k =< 0.636 0.273 0.545> . =< 0.768 0.363 0.395> orbital energies: 0.3554157E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434970E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024120E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418593E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512834E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889866E+00 ( 26.912eV) 0.9375996E+00 ( 25.514eV) 0.7623243E+00 ( 20.744eV) 0.2854247E+00 ( 7.767eV) 0.1755545E+00 ( 4.777eV) 0.7781349E-01 ( 2.117eV) 0.6234366E-02 ( 0.170eV) Brillouin zone point: 768 pathlength=210.955800 k =< 0.727 0.273 0.545> . =< 0.907 0.363 0.346> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035456E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689720E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917807E+00 ( 26.988eV) 0.9774634E+00 ( 26.598eV) 0.9252888E+00 ( 25.179eV) 0.8453630E+00 ( 23.004eV) 0.2289216E+00 ( 6.229eV) 0.1696834E+00 ( 4.617eV) 0.7961084E-01 ( 2.166eV) 0.3651202E-01 ( 0.994eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 769 == == Optimizing Brillouin Zone Point: 770 == == Optimizing Brillouin Zone Point: 771 == == Optimizing Brillouin Zone Point: 772 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.803606E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.790090E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.186785E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.182175E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 769 pathlength=211.103879 k =< 0.818 0.273 0.545> . =< 1.047 0.363 0.296> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105656E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020761E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232623E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586472E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917848E+00 ( 26.988eV) 0.9774634E+00 ( 26.598eV) 0.9252880E+00 ( 25.179eV) 0.8453610E+00 ( 23.004eV) 0.2289177E+00 ( 6.229eV) 0.1696859E+00 ( 4.617eV) 0.7961178E-01 ( 2.166eV) 0.3651189E-01 ( 0.994eV) Brillouin zone point: 770 pathlength=211.251959 k =< 0.909 0.273 0.545> . =< 1.187 0.363 0.247> orbital energies: 0.3554160E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084022E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321801E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889793E+00 ( 26.912eV) 0.9376035E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854193E+00 ( 7.767eV) 0.1755553E+00 ( 4.777eV) 0.7781646E-01 ( 2.118eV) 0.6233663E-02 ( 0.170eV) Brillouin zone point: 771 pathlength=212.788466 k =< 0.000 0.364 0.545> . =< -0.279 0.484 0.691> orbital energies: 0.3586197E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527418E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082596E+01 ( 83.882eV) 0.3023411E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707050E+01 ( 73.663eV) 0.2553185E+01 ( 69.476eV) 0.2537531E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555959E+01 ( 42.340eV) 0.1398302E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094859E+01 ( 29.793eV) 0.1071176E+01 ( 29.148eV) 0.8231300E+00 ( 22.399eV) 0.7034937E+00 ( 19.143eV) 0.2883775E+00 ( 7.847eV) 0.1926517E+00 ( 5.242eV) 0.9013977E-01 ( 2.453eV) -0.5302492E-02 ( -0.144eV) Brillouin zone point: 772 pathlength=212.936545 k =< 0.091 0.364 0.545> . =< -0.140 0.484 0.642> orbital energies: 0.3617067E+01 ( 98.426eV) 0.3596429E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864002E+01 ( 77.934eV) 0.2779755E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594035E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081056E+01 ( 29.417eV) 0.1007657E+01 ( 27.420eV) 0.8416486E+00 ( 22.903eV) 0.7424679E+00 ( 20.204eV) 0.2744069E+00 ( 7.467eV) 0.2176702E+00 ( 5.923eV) 0.1299346E+00 ( 3.536eV) -0.4718013E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 773 == == Optimizing Brillouin Zone Point: 774 == == Optimizing Brillouin Zone Point: 775 == == Optimizing Brillouin Zone Point: 776 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.174176E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.182637E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.986296E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.964386E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 773 pathlength=213.084624 k =< 0.182 0.364 0.545> . =< 0.000 0.484 0.592> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443526E+01 ( 66.492eV) 0.2212081E+01 ( 60.194eV) 0.2058021E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344932E+01 ( 36.598eV) 0.1252881E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398019E+00 ( 25.574eV) 0.8715474E+00 ( 23.716eV) 0.8119978E+00 ( 22.096eV) 0.2959310E+00 ( 8.053eV) 0.2107904E+00 ( 5.736eV) 0.1568681E+00 ( 4.269eV) -0.7583430E-01 ( -2.064eV) Brillouin zone point: 774 pathlength=213.232703 k =< 0.273 0.364 0.545> . =< 0.140 0.484 0.543> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424594E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214796E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922785E+00 ( 27.001eV) 0.8635470E+00 ( 23.498eV) 0.8170791E+00 ( 22.234eV) 0.3490162E+00 ( 9.497eV) 0.2317178E+00 ( 6.305eV) 0.1265139E+00 ( 3.443eV) -0.8968568E-01 ( -2.440eV) Brillouin zone point: 775 pathlength=213.380782 k =< 0.364 0.364 0.545> . =< 0.279 0.484 0.494> orbital energies: 0.3512991E+01 ( 95.594eV) 0.3501141E+01 ( 95.272eV) 0.3491822E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088982E+01 ( 84.056eV) 0.3065539E+01 ( 83.418eV) 0.3060673E+01 ( 83.286eV) 0.2920746E+01 ( 79.478eV) 0.2776222E+01 ( 75.545eV) 0.2752219E+01 ( 74.892eV) 0.2613011E+01 ( 71.104eV) 0.2609579E+01 ( 71.011eV) 0.2571451E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971564E+01 ( 53.649eV) 0.1934397E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433195E+01 ( 39.000eV) 0.1349867E+01 ( 36.732eV) 0.1226030E+01 ( 33.362eV) 0.1075494E+01 ( 29.266eV) 0.9371568E+00 ( 25.502eV) 0.8816821E+00 ( 23.992eV) 0.7926117E+00 ( 21.568eV) 0.3761660E+00 ( 10.236eV) 0.2787554E+00 ( 7.585eV) 0.8034187E-01 ( 2.186eV) -0.8864209E-01 ( -2.412eV) Brillouin zone point: 776 pathlength=213.528862 k =< 0.455 0.364 0.545> . =< 0.419 0.484 0.444> orbital energies: 0.3599390E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426225E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597943E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467205E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069418E+01 ( 29.101eV) 0.9344069E+00 ( 25.427eV) 0.8463002E+00 ( 23.029eV) 0.8075180E+00 ( 21.974eV) 0.3620768E+00 ( 9.853eV) 0.3172436E+00 ( 8.633eV) 0.4675748E-01 ( 1.272eV) -0.7431443E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 777 == == Optimizing Brillouin Zone Point: 778 == == Optimizing Brillouin Zone Point: 779 == == Optimizing Brillouin Zone Point: 780 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.973044E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.111771E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.979735E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.968833E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 777 pathlength=213.676941 k =< 0.545 0.364 0.545> . =< 0.558 0.484 0.395> orbital energies: 0.3498627E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433004E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124415E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038678E+01 ( 82.687eV) 0.2858201E+01 ( 77.776eV) 0.2837327E+01 ( 77.208eV) 0.2734081E+01 ( 74.399eV) 0.2610931E+01 ( 71.048eV) 0.2561143E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400875E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991592E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456060E+01 ( 39.622eV) 0.1416281E+01 ( 38.539eV) 0.1231774E+01 ( 33.519eV) 0.1056500E+01 ( 28.749eV) 0.9415122E+00 ( 25.620eV) 0.9075087E+00 ( 24.695eV) 0.7715028E+00 ( 20.994eV) 0.3541675E+00 ( 9.637eV) 0.2936416E+00 ( 7.990eV) 0.3498321E-01 ( 0.952eV) -0.5226556E-01 ( -1.422eV) Brillouin zone point: 778 pathlength=213.825020 k =< 0.636 0.364 0.545> . =< 0.698 0.484 0.346> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748939E+01 ( 74.803eV) 0.2597780E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480992E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056484E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396712E+01 ( 38.007eV) 0.1176187E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936576E+00 ( 24.318eV) 0.7933584E+00 ( 21.589eV) 0.3232434E+00 ( 8.796eV) 0.2409995E+00 ( 6.558eV) 0.5429101E-01 ( 1.477eV) -0.3281648E-01 ( -0.893eV) Brillouin zone point: 779 pathlength=213.973099 k =< 0.727 0.364 0.545> . =< 0.838 0.484 0.296> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881845E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542465E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995672E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752318E+00 ( 26.538eV) 0.8851538E+00 ( 24.086eV) 0.8412966E+00 ( 22.893eV) 0.2675895E+00 ( 7.282eV) 0.1959034E+00 ( 5.331eV) 0.9417554E-01 ( 2.563eV) -0.1472796E-01 ( -0.401eV) Brillouin zone point: 780 pathlength=214.121178 k =< 0.818 0.364 0.545> . =< 0.977 0.484 0.247> orbital energies: 0.3729587E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299166E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658176E+01 ( 72.333eV) 0.2570173E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617922E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938070E+00 ( 27.043eV) 0.8451256E+00 ( 22.997eV) 0.8211533E+00 ( 22.345eV) 0.2231036E+00 ( 6.071eV) 0.1984509E+00 ( 5.400eV) 0.9540572E-01 ( 2.596eV) 0.1101596E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 781 == == Optimizing Brillouin Zone Point: 782 == == Optimizing Brillouin Zone Point: 783 == == Optimizing Brillouin Zone Point: 784 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.896790E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.179536E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.172217E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.191501E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 76.0348886310626 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 781 pathlength=214.269257 k =< 0.909 0.364 0.545> . =< 1.117 0.484 0.197> orbital energies: 0.3608529E+01 ( 98.194eV) 0.3590253E+01 ( 97.697eV) 0.3500877E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024925E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217731E+00 ( 22.362eV) 0.7403254E+00 ( 20.145eV) 0.2591304E+00 ( 7.051eV) 0.1899630E+00 ( 5.169eV) 0.5370506E-01 ( 1.461eV) 0.4040533E-01 ( 1.099eV) Brillouin zone point: 782 pathlength=215.805765 k =< 0.000 0.455 0.545> . =< -0.349 0.605 0.642> orbital energies: 0.3669026E+01 ( 99.840eV) 0.3630114E+01 ( 98.781eV) 0.3485177E+01 ( 94.837eV) 0.3392225E+01 ( 92.308eV) 0.3240468E+01 ( 88.178eV) 0.3141482E+01 ( 85.485eV) 0.3108622E+01 ( 84.591eV) 0.3003045E+01 ( 81.718eV) 0.2538773E+01 ( 69.084eV) 0.2468566E+01 ( 67.174eV) 0.2433708E+01 ( 66.225eV) 0.2398090E+01 ( 65.256eV) 0.2385680E+01 ( 64.918eV) 0.2328299E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233724E+01 ( 60.783eV) 0.2009186E+01 ( 54.673eV) 0.1939476E+01 ( 52.776eV) 0.1742196E+01 ( 47.408eV) 0.1651252E+01 ( 44.933eV) 0.1383500E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126290E+01 ( 30.648eV) 0.1119315E+01 ( 30.458eV) 0.7235338E+00 ( 19.689eV) 0.6887172E+00 ( 18.741eV) 0.2717222E+00 ( 7.394eV) 0.2398391E+00 ( 6.526eV) 0.3655222E-01 ( 0.995eV) 0.3362947E-01 ( 0.915eV) Brillouin zone point: 783 pathlength=215.953844 k =< 0.091 0.455 0.545> . =< -0.209 0.605 0.592> orbital energies: 0.3705406E+01 ( 100.830eV) 0.3588321E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398189E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.581eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464871E+00 ( 20.313eV) 0.7152420E+00 ( 19.463eV) 0.2509491E+00 ( 6.829eV) 0.2453237E+00 ( 6.676eV) 0.9129895E-01 ( 2.484eV) -0.1259688E-01 ( -0.343eV) Brillouin zone point: 784 pathlength=216.101923 k =< 0.182 0.455 0.545> . =< -0.070 0.605 0.543> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315823E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425678E+01 ( 66.007eV) 0.2414365E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716569E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365500E+01 ( 37.157eV) 0.1284875E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007659E+01 ( 27.420eV) 0.8416459E+00 ( 22.903eV) 0.7424692E+00 ( 20.204eV) 0.2744099E+00 ( 7.467eV) 0.2176701E+00 ( 5.923eV) 0.1299329E+00 ( 3.536eV) -0.4717976E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 785 == == Optimizing Brillouin Zone Point: 786 == == Optimizing Brillouin Zone Point: 787 == == Optimizing Brillouin Zone Point: 788 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.189964E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.963165E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.797259E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.945257E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 785 pathlength=216.250002 k =< 0.273 0.455 0.545> . =< 0.070 0.605 0.494> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988865E+01 ( 81.332eV) 0.2918060E+01 ( 79.405eV) 0.2824971E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490610E+01 ( 67.773eV) 0.2470634E+01 ( 67.230eV) 0.2447249E+01 ( 66.594eV) 0.2242286E+01 ( 61.016eV) 0.2114721E+01 ( 57.545eV) 0.2050704E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525850E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238171E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708498E+00 ( 26.418eV) 0.9080336E+00 ( 24.709eV) 0.7751698E+00 ( 21.094eV) 0.3154713E+00 ( 8.584eV) 0.2588776E+00 ( 7.044eV) 0.9537667E-01 ( 2.595eV) -0.6747204E-01 ( -1.836eV) Brillouin zone point: 786 pathlength=216.398081 k =< 0.364 0.455 0.545> . =< 0.209 0.605 0.444> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426224E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084746E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597943E+01 ( 70.694eV) 0.2547349E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337964E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467206E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069418E+01 ( 29.101eV) 0.9344067E+00 ( 25.427eV) 0.8463005E+00 ( 23.029eV) 0.8075177E+00 ( 21.974eV) 0.3620759E+00 ( 9.853eV) 0.3172449E+00 ( 8.633eV) 0.4675721E-01 ( 1.272eV) -0.7431446E-01 ( -2.022eV) Brillouin zone point: 787 pathlength=216.546160 k =< 0.455 0.455 0.545> . =< 0.349 0.605 0.395> orbital energies: 0.3613989E+01 ( 98.342eV) 0.3537887E+01 ( 96.272eV) 0.3356697E+01 ( 91.341eV) 0.3245039E+01 ( 88.303eV) 0.3237611E+01 ( 88.101eV) 0.3180509E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871389E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724623E+01 ( 74.141eV) 0.2673100E+01 ( 72.739eV) 0.2665218E+01 ( 72.525eV) 0.2568959E+01 ( 69.905eV) 0.2503282E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830484E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503772E+01 ( 40.920eV) 0.1448648E+01 ( 39.420eV) 0.1415332E+01 ( 38.513eV) 0.1290843E+01 ( 35.126eV) 0.1089600E+01 ( 29.650eV) 0.8697403E+00 ( 23.667eV) 0.8407152E+00 ( 22.877eV) 0.8085904E+00 ( 22.003eV) 0.3871650E+00 ( 10.535eV) 0.3637772E+00 ( 9.899eV) 0.1500643E-01 ( 0.408eV) -0.7241934E-01 ( -1.971eV) Brillouin zone point: 788 pathlength=216.694240 k =< 0.545 0.455 0.545> . =< 0.489 0.605 0.346> orbital energies: 0.3613989E+01 ( 98.342eV) 0.3537887E+01 ( 96.272eV) 0.3356697E+01 ( 91.341eV) 0.3245046E+01 ( 88.303eV) 0.3237604E+01 ( 88.100eV) 0.3180508E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871388E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724623E+01 ( 74.141eV) 0.2673094E+01 ( 72.739eV) 0.2665224E+01 ( 72.525eV) 0.2568959E+01 ( 69.905eV) 0.2503282E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830484E+01 ( 49.810eV) 0.1817127E+01 ( 49.447eV) 0.1503772E+01 ( 40.920eV) 0.1448647E+01 ( 39.420eV) 0.1415332E+01 ( 38.513eV) 0.1290843E+01 ( 35.126eV) 0.1089600E+01 ( 29.650eV) 0.8697406E+00 ( 23.667eV) 0.8407156E+00 ( 22.877eV) 0.8085903E+00 ( 22.003eV) 0.3871652E+00 ( 10.535eV) 0.3637771E+00 ( 9.899eV) 0.1500597E-01 ( 0.408eV) -0.7241854E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 789 == == Optimizing Brillouin Zone Point: 790 == == Optimizing Brillouin Zone Point: 791 == == Optimizing Brillouin Zone Point: 792 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.872021E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.105688E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.109077E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.948312E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 789 pathlength=216.842319 k =< 0.636 0.455 0.545> . =< 0.628 0.605 0.296> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426224E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084746E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547350E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467206E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243136E+01 ( 33.828eV) 0.1069417E+01 ( 29.101eV) 0.9344077E+00 ( 25.427eV) 0.8463007E+00 ( 23.029eV) 0.8075173E+00 ( 21.974eV) 0.3620763E+00 ( 9.853eV) 0.3172442E+00 ( 8.633eV) 0.4675700E-01 ( 1.272eV) -0.7431415E-01 ( -2.022eV) Brillouin zone point: 790 pathlength=216.990398 k =< 0.727 0.455 0.545> . =< 0.768 0.605 0.247> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824971E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470637E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114721E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525850E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708496E+00 ( 26.418eV) 0.9080335E+00 ( 24.709eV) 0.7751704E+00 ( 21.094eV) 0.3154714E+00 ( 8.584eV) 0.2588771E+00 ( 7.044eV) 0.9537686E-01 ( 2.595eV) -0.6747153E-01 ( -1.836eV) Brillouin zone point: 791 pathlength=217.138477 k =< 0.818 0.455 0.545> . =< 0.907 0.605 0.197> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315823E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549403E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414361E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716569E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365500E+01 ( 37.157eV) 0.1284875E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416458E+00 ( 22.903eV) 0.7424693E+00 ( 20.204eV) 0.2744104E+00 ( 7.467eV) 0.2176700E+00 ( 5.923eV) 0.1299324E+00 ( 3.536eV) -0.4718023E-01 ( -1.284eV) Brillouin zone point: 792 pathlength=217.286556 k =< 0.909 0.455 0.545> . =< 1.047 0.605 0.148> orbital energies: 0.3651272E+01 ( 99.357eV) 0.3588321E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158229E+01 ( 85.940eV) 0.3024499E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388263E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101339E+01 ( 57.181eV) 0.2079279E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672316E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464869E+00 ( 20.313eV) 0.7152421E+00 ( 19.463eV) 0.2509492E+00 ( 6.829eV) 0.2453235E+00 ( 6.676eV) 0.9129898E-01 ( 2.484eV) -0.1259689E-01 ( -0.343eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 793 == == Optimizing Brillouin Zone Point: 794 == == Optimizing Brillouin Zone Point: 795 == == Optimizing Brillouin Zone Point: 796 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.180135E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.176759E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.204571E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.209932E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 793 pathlength=218.823064 k =< 0.000 0.545 0.545> . =< -0.419 0.725 0.592> orbital energies: 0.3698120E+01 ( 100.632eV) 0.3479047E+01 ( 94.670eV) 0.3456664E+01 ( 94.061eV) 0.3272685E+01 ( 89.055eV) 0.3272672E+01 ( 89.055eV) 0.3266810E+01 ( 88.895eV) 0.3090112E+01 ( 84.087eV) 0.3090102E+01 ( 84.087eV) 0.2529165E+01 ( 68.823eV) 0.2508273E+01 ( 68.254eV) 0.2478536E+01 ( 67.445eV) 0.2478534E+01 ( 67.445eV) 0.2337887E+01 ( 63.618eV) 0.2224132E+01 ( 60.522eV) 0.2219088E+01 ( 60.385eV) 0.2219087E+01 ( 60.385eV) 0.2015567E+01 ( 54.847eV) 0.1856896E+01 ( 50.529eV) 0.1727082E+01 ( 46.997eV) 0.1727079E+01 ( 46.997eV) 0.1385129E+01 ( 37.692eV) 0.1360772E+01 ( 37.029eV) 0.1124033E+01 ( 30.587eV) 0.1124021E+01 ( 30.586eV) 0.7042511E+00 ( 19.164eV) 0.6706648E+00 ( 18.250eV) 0.2697560E+00 ( 7.340eV) 0.2697508E+00 ( 7.340eV) 0.8698039E-01 ( 2.367eV) -0.2138525E-01 ( -0.582eV) Brillouin zone point: 794 pathlength=218.971143 k =< 0.091 0.545 0.545> . =< -0.279 0.725 0.543> orbital energies: 0.3669023E+01 ( 99.840eV) 0.3630112E+01 ( 98.781eV) 0.3485176E+01 ( 94.837eV) 0.3392220E+01 ( 92.308eV) 0.3240482E+01 ( 88.179eV) 0.3141474E+01 ( 85.485eV) 0.3108631E+01 ( 84.591eV) 0.3003042E+01 ( 81.718eV) 0.2538772E+01 ( 69.084eV) 0.2468568E+01 ( 67.174eV) 0.2433706E+01 ( 66.225eV) 0.2398089E+01 ( 65.256eV) 0.2385681E+01 ( 64.918eV) 0.2328301E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233724E+01 ( 60.783eV) 0.2009187E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742194E+01 ( 47.408eV) 0.1651253E+01 ( 44.933eV) 0.1383499E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126294E+01 ( 30.648eV) 0.1119312E+01 ( 30.458eV) 0.7235324E+00 ( 19.688eV) 0.6887179E+00 ( 18.741eV) 0.2717272E+00 ( 7.394eV) 0.2398345E+00 ( 6.526eV) 0.3655582E-01 ( 0.995eV) 0.3362558E-01 ( 0.915eV) Brillouin zone point: 795 pathlength=219.119222 k =< 0.182 0.545 0.545> . =< -0.140 0.725 0.494> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082604E+01 ( 83.883eV) 0.3023411E+01 ( 82.272eV) 0.2875773E+01 ( 78.254eV) 0.2707048E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177800E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930313E+01 ( 52.527eV) 0.1773474E+01 ( 48.259eV) 0.1555960E+01 ( 42.340eV) 0.1398299E+01 ( 38.050eV) 0.1274064E+01 ( 34.669eV) 0.1094854E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231267E+00 ( 22.399eV) 0.7034944E+00 ( 19.143eV) 0.2883830E+00 ( 7.847eV) 0.1926494E+00 ( 5.242eV) 0.9013809E-01 ( 2.453eV) -0.5302702E-02 ( -0.144eV) Brillouin zone point: 796 pathlength=219.267301 k =< 0.273 0.545 0.545> . =< 0.000 0.725 0.444> orbital energies: 0.3517459E+01 ( 95.716eV) 0.3469514E+01 ( 94.411eV) 0.3341920E+01 ( 90.939eV) 0.3281075E+01 ( 89.283eV) 0.3163125E+01 ( 86.074eV) 0.3127902E+01 ( 85.115eV) 0.3030427E+01 ( 82.463eV) 0.2823254E+01 ( 76.825eV) 0.2754391E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506860E+01 ( 68.216eV) 0.2377046E+01 ( 64.683eV) 0.2356981E+01 ( 64.137eV) 0.2315884E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065192E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696071E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409588E+01 ( 38.357eV) 0.1230106E+01 ( 33.473eV) 0.1026823E+01 ( 27.942eV) 0.9930411E+00 ( 27.022eV) 0.9481797E+00 ( 25.801eV) 0.7324403E+00 ( 19.931eV) 0.3175484E+00 ( 8.641eV) 0.2184221E+00 ( 5.944eV) 0.7870217E-01 ( 2.142eV) -0.3316481E-01 ( -0.902eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 797 == == Optimizing Brillouin Zone Point: 798 == == Optimizing Brillouin Zone Point: 799 == == Optimizing Brillouin Zone Point: 800 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.964742E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.983709E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.870525E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.733243E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 797 pathlength=219.415380 k =< 0.364 0.545 0.545> . =< 0.140 0.725 0.395> orbital energies: 0.3498626E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433004E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124416E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038679E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837325E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610931E+01 ( 71.048eV) 0.2561143E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400875E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991592E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456060E+01 ( 39.622eV) 0.1416282E+01 ( 38.539eV) 0.1231774E+01 ( 33.519eV) 0.1056500E+01 ( 28.749eV) 0.9415123E+00 ( 25.620eV) 0.9075090E+00 ( 24.695eV) 0.7715027E+00 ( 20.994eV) 0.3541675E+00 ( 9.637eV) 0.2936418E+00 ( 7.990eV) 0.3498330E-01 ( 0.952eV) -0.5226540E-01 ( -1.422eV) Brillouin zone point: 798 pathlength=219.563459 k =< 0.455 0.545 0.545> . =< 0.279 0.725 0.346> orbital energies: 0.3613989E+01 ( 98.342eV) 0.3537888E+01 ( 96.272eV) 0.3356697E+01 ( 91.341eV) 0.3245047E+01 ( 88.303eV) 0.3237604E+01 ( 88.100eV) 0.3180509E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871389E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724623E+01 ( 74.141eV) 0.2673100E+01 ( 72.739eV) 0.2665218E+01 ( 72.525eV) 0.2568959E+01 ( 69.905eV) 0.2503282E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830484E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503772E+01 ( 40.920eV) 0.1448647E+01 ( 39.420eV) 0.1415331E+01 ( 38.513eV) 0.1290843E+01 ( 35.126eV) 0.1089600E+01 ( 29.650eV) 0.8697405E+00 ( 23.667eV) 0.8407156E+00 ( 22.877eV) 0.8085898E+00 ( 22.003eV) 0.3871650E+00 ( 10.535eV) 0.3637773E+00 ( 9.899eV) 0.1500644E-01 ( 0.408eV) -0.7241935E-01 ( -1.971eV) Brillouin zone point: 799 pathlength=219.711539 k =< 0.545 0.545 0.545> . =< 0.419 0.725 0.296> orbital energies: 0.3612949E+01 ( 98.314eV) 0.3485422E+01 ( 94.844eV) 0.3356806E+01 ( 91.344eV) 0.3356806E+01 ( 91.344eV) 0.3270046E+01 ( 88.983eV) 0.3270045E+01 ( 88.983eV) 0.3046199E+01 ( 82.892eV) 0.2787577E+01 ( 75.854eV) 0.2784045E+01 ( 75.758eV) 0.2784045E+01 ( 75.758eV) 0.2681954E+01 ( 72.980eV) 0.2681954E+01 ( 72.980eV) 0.2579428E+01 ( 70.190eV) 0.2448490E+01 ( 66.627eV) 0.2448490E+01 ( 66.627eV) 0.2204560E+01 ( 59.990eV) 0.1795410E+01 ( 48.856eV) 0.1795410E+01 ( 48.856eV) 0.1461575E+01 ( 39.772eV) 0.1461575E+01 ( 39.772eV) 0.1416328E+01 ( 38.541eV) 0.1317388E+01 ( 35.848eV) 0.1089181E+01 ( 29.638eV) 0.8417538E+00 ( 22.905eV) 0.8185466E+00 ( 22.274eV) 0.8185461E+00 ( 22.274eV) 0.3987198E+00 ( 10.850eV) 0.3987197E+00 ( 10.850eV) 0.2685323E-01 ( 0.731eV) -0.9489809E-01 ( -2.582eV) Brillouin zone point: 800 pathlength=219.859618 k =< 0.636 0.545 0.545> . =< 0.558 0.725 0.247> orbital energies: 0.3622200E+01 ( 98.566eV) 0.3583382E+01 ( 97.510eV) 0.3354176E+01 ( 91.272eV) 0.3274792E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168274E+01 ( 86.214eV) 0.3148342E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790185E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670776E+01 ( 72.676eV) 0.2667018E+01 ( 72.574eV) 0.2567541E+01 ( 69.867eV) 0.2431205E+01 ( 66.157eV) 0.2303670E+01 ( 62.687eV) 0.2165196E+01 ( 58.918eV) 0.1918695E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490996E+01 ( 40.572eV) 0.1471138E+01 ( 40.032eV) 0.1389084E+01 ( 37.799eV) 0.1289449E+01 ( 35.088eV) 0.1072875E+01 ( 29.195eV) 0.8684480E+00 ( 23.632eV) 0.8518545E+00 ( 23.180eV) 0.7963991E+00 ( 21.671eV) 0.3800006E+00 ( 10.340eV) 0.3784865E+00 ( 10.299eV) 0.6086240E-01 ( 1.656eV) -0.1093576E+00 ( -2.976eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 801 == == Optimizing Brillouin Zone Point: 802 == == Optimizing Brillouin Zone Point: 803 == == Optimizing Brillouin Zone Point: 804 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.979450E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.111518E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.106511E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.191677E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 801 pathlength=220.007697 k =< 0.727 0.545 0.545> . =< 0.698 0.725 0.197> orbital energies: 0.3536016E+01 ( 96.221eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380626E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015984E+01 ( 82.070eV) 0.2961045E+01 ( 80.575eV) 0.2847516E+01 ( 77.485eV) 0.2759192E+01 ( 75.082eV) 0.2677932E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541016E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092804E+01 ( 56.949eV) 0.2076919E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567974E+01 ( 42.667eV) 0.1535366E+01 ( 41.780eV) 0.1368959E+01 ( 37.252eV) 0.1279843E+01 ( 34.827eV) 0.9849768E+00 ( 26.803eV) 0.9388823E+00 ( 25.548eV) 0.9241901E+00 ( 25.149eV) 0.7543840E+00 ( 20.528eV) 0.3444790E+00 ( 9.374eV) 0.3203755E+00 ( 8.718eV) 0.1088630E+00 ( 2.962eV) -0.1102277E+00 ( -2.999eV) Brillouin zone point: 802 pathlength=220.155776 k =< 0.818 0.545 0.545> . =< 0.838 0.725 0.148> orbital energies: 0.3595611E+01 ( 97.842eV) 0.3593599E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018720E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950950E+01 ( 80.300eV) 0.2803425E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709461E+01 ( 73.729eV) 0.2529411E+01 ( 68.829eV) 0.2351046E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008018E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596202E+01 ( 43.435eV) 0.1365289E+01 ( 37.152eV) 0.1304681E+01 ( 35.502eV) 0.1020635E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8605989E+00 ( 23.418eV) 0.7133581E+00 ( 19.412eV) 0.3089345E+00 ( 8.407eV) 0.2585253E+00 ( 7.035eV) 0.1561526E+00 ( 4.249eV) -0.9582146E-01 ( -2.607eV) Brillouin zone point: 803 pathlength=220.303855 k =< 0.909 0.545 0.545> . =< 0.977 0.725 0.099> orbital energies: 0.3804435E+01 ( 103.525eV) 0.3585905E+01 ( 97.578eV) 0.3444529E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257083E+01 ( 88.630eV) 0.3145353E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943286E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628603E+01 ( 71.528eV) 0.2617369E+01 ( 71.223eV) 0.2505733E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102447E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764978E+01 ( 48.028eV) 0.1675744E+01 ( 45.600eV) 0.1374699E+01 ( 37.408eV) 0.1337229E+01 ( 36.388eV) 0.1088062E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561988E+00 ( 20.577eV) 0.6816310E+00 ( 18.548eV) 0.2826477E+00 ( 7.691eV) 0.2540859E+00 ( 6.914eV) 0.1433297E+00 ( 3.900eV) -0.6593195E-01 ( -1.794eV) Brillouin zone point: 804 pathlength=221.840362 k =< 0.000 0.636 0.545> . =< -0.489 0.846 0.543> orbital energies: 0.3737754E+01 ( 101.710eV) 0.3585909E+01 ( 97.578eV) 0.3444533E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257087E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617366E+01 ( 71.223eV) 0.2505735E+01 ( 68.185eV) 0.2289512E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374700E+01 ( 37.408eV) 0.1337234E+01 ( 36.388eV) 0.1088069E+01 ( 29.608eV) 0.1083637E+01 ( 29.487eV) 0.7562002E+00 ( 20.577eV) 0.6816300E+00 ( 18.548eV) 0.2826426E+00 ( 7.691eV) 0.2540898E+00 ( 6.914eV) 0.1433304E+00 ( 3.900eV) -0.6593159E-01 ( -1.794eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 805 == == Optimizing Brillouin Zone Point: 806 == == Optimizing Brillouin Zone Point: 807 == == Optimizing Brillouin Zone Point: 808 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.188502E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.200836E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.218291E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.859771E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 805 pathlength=221.988442 k =< 0.091 0.636 0.545> . =< -0.349 0.846 0.494> orbital energies: 0.3651275E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192741E+01 ( 86.880eV) 0.3158227E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938075E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437180E+01 ( 66.320eV) 0.2398188E+01 ( 65.259eV) 0.2388263E+01 ( 64.988eV) 0.2329053E+01 ( 63.377eV) 0.2235557E+01 ( 60.833eV) 0.2101340E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952186E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350751E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464883E+00 ( 20.313eV) 0.7152406E+00 ( 19.463eV) 0.2509479E+00 ( 6.829eV) 0.2453244E+00 ( 6.676eV) 0.9129923E-01 ( 2.484eV) -0.1259671E-01 ( -0.343eV) Brillouin zone point: 806 pathlength=222.136521 k =< 0.182 0.636 0.545> . =< -0.209 0.846 0.444> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161278E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928307E+01 ( 79.684eV) 0.2896518E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643990E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184094E+01 ( 59.433eV) 0.2179772E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024927E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369943E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065319E+01 ( 28.989eV) 0.8217702E+00 ( 22.362eV) 0.7403266E+00 ( 20.145eV) 0.2591351E+00 ( 7.051eV) 0.1899595E+00 ( 5.169eV) 0.5370463E-01 ( 1.461eV) 0.4040559E-01 ( 1.100eV) Brillouin zone point: 807 pathlength=222.284600 k =< 0.273 0.636 0.545> . =< -0.070 0.846 0.395> orbital energies: 0.3554157E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434970E+01 ( 93.471eV) 0.3243410E+01 ( 88.258eV) 0.3084021E+01 ( 83.921eV) 0.3060534E+01 ( 83.282eV) 0.3024121E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594627E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512834E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889867E+00 ( 26.912eV) 0.9376001E+00 ( 25.514eV) 0.7623237E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755550E+00 ( 4.777eV) 0.7781331E-01 ( 2.117eV) 0.6233788E-02 ( 0.170eV) Brillouin zone point: 808 pathlength=222.432679 k =< 0.364 0.636 0.545> . =< 0.070 0.846 0.346> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287764E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841089E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597780E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056484E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396712E+01 ( 38.007eV) 0.1176187E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936583E+00 ( 24.318eV) 0.7933582E+00 ( 21.589eV) 0.3232433E+00 ( 8.796eV) 0.2409997E+00 ( 6.558eV) 0.5429077E-01 ( 1.477eV) -0.3281592E-01 ( -0.893eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 809 == == Optimizing Brillouin Zone Point: 810 == == Optimizing Brillouin Zone Point: 811 == == Optimizing Brillouin Zone Point: 812 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.753935E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.733931E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.743594E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.871015E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 809 pathlength=222.580758 k =< 0.455 0.636 0.545> . =< 0.209 0.846 0.296> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426224E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178480E+01 ( 86.492eV) 0.3084746E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597943E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467206E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069417E+01 ( 29.101eV) 0.9344073E+00 ( 25.427eV) 0.8463003E+00 ( 23.029eV) 0.8075172E+00 ( 21.974eV) 0.3620766E+00 ( 9.853eV) 0.3172439E+00 ( 8.633eV) 0.4675712E-01 ( 1.272eV) -0.7431461E-01 ( -2.022eV) Brillouin zone point: 810 pathlength=222.728837 k =< 0.545 0.636 0.545> . =< 0.349 0.846 0.247> orbital energies: 0.3622201E+01 ( 98.566eV) 0.3583381E+01 ( 97.510eV) 0.3354175E+01 ( 91.272eV) 0.3274789E+01 ( 89.112eV) 0.3270775E+01 ( 89.003eV) 0.3168273E+01 ( 86.214eV) 0.3148342E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790185E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670772E+01 ( 72.676eV) 0.2667022E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303670E+01 ( 62.687eV) 0.2165196E+01 ( 58.918eV) 0.1918695E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490996E+01 ( 40.572eV) 0.1471138E+01 ( 40.032eV) 0.1389085E+01 ( 37.799eV) 0.1289449E+01 ( 35.088eV) 0.1072875E+01 ( 29.195eV) 0.8684493E+00 ( 23.632eV) 0.8518545E+00 ( 23.180eV) 0.7963979E+00 ( 21.671eV) 0.3800008E+00 ( 10.340eV) 0.3784862E+00 ( 10.299eV) 0.6086254E-01 ( 1.656eV) -0.1093576E+00 ( -2.976eV) Brillouin zone point: 811 pathlength=222.876917 k =< 0.636 0.636 0.545> . =< 0.489 0.846 0.197> orbital energies: 0.3614642E+01 ( 98.360eV) 0.3571515E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303934E+01 ( 89.905eV) 0.3300778E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150897E+01 ( 85.741eV) 0.2956158E+01 ( 80.442eV) 0.2870297E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666789E+01 ( 72.568eV) 0.2652160E+01 ( 72.170eV) 0.2535550E+01 ( 68.996eV) 0.2395658E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940235E+01 ( 52.797eV) 0.1853085E+01 ( 50.425eV) 0.1523986E+01 ( 41.470eV) 0.1422439E+01 ( 38.707eV) 0.1357281E+01 ( 36.934eV) 0.1287876E+01 ( 35.045eV) 0.1076809E+01 ( 29.302eV) 0.8640071E+00 ( 23.511eV) 0.8255602E+00 ( 22.465eV) 0.8210948E+00 ( 22.343eV) 0.4053743E+00 ( 11.031eV) 0.3603824E+00 ( 9.807eV) 0.9232346E-01 ( 2.512eV) -0.1317531E+00 ( -3.585eV) Brillouin zone point: 812 pathlength=223.024996 k =< 0.727 0.636 0.545> . =< 0.628 0.846 0.148> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068586E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020244E+01 ( 27.762eV) 0.9249474E+00 ( 25.169eV) 0.8532660E+00 ( 23.219eV) 0.7952163E+00 ( 21.639eV) 0.3834296E+00 ( 10.434eV) 0.3191840E+00 ( 8.686eV) 0.1368719E+00 ( 3.725eV) -0.1390697E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 813 == == Optimizing Brillouin Zone Point: 814 == == Optimizing Brillouin Zone Point: 815 == == Optimizing Brillouin Zone Point: 816 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.985636E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.104902E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.183667E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.179954E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 813 pathlength=223.173075 k =< 0.818 0.636 0.545> . =< 0.768 0.846 0.099> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972850E+01 ( 80.896eV) 0.2958105E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964792E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357483E+00 ( 25.463eV) 0.8928280E+00 ( 24.295eV) 0.7510078E+00 ( 20.436eV) 0.3331647E+00 ( 9.066eV) 0.2762786E+00 ( 7.518eV) 0.1847533E+00 ( 5.027eV) -0.1304451E+00 ( -3.550eV) Brillouin zone point: 814 pathlength=223.321154 k =< 0.909 0.636 0.545> . =< 0.907 0.846 0.049> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587428E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3024000E+01 ( 82.288eV) 0.3011258E+01 ( 81.941eV) 0.2901503E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948994E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347283E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051274E+00 ( 21.909eV) 0.7058416E+00 ( 19.207eV) 0.2885917E+00 ( 7.853eV) 0.2644985E+00 ( 7.197eV) 0.1910703E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) Brillouin zone point: 815 pathlength=224.857661 k =< 0.000 0.727 0.545> . =< -0.558 0.967 0.494> orbital energies: 0.3595539E+01 ( 97.840eV) 0.3593676E+01 ( 97.790eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105267E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606022E+00 ( 23.418eV) 0.7133567E+00 ( 19.412eV) 0.3089290E+00 ( 8.406eV) 0.2585254E+00 ( 7.035eV) 0.1561557E+00 ( 4.249eV) -0.9582136E-01 ( -2.607eV) Brillouin zone point: 816 pathlength=225.005740 k =< 0.091 0.727 0.545> . =< -0.419 0.967 0.444> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596429E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178055E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779752E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425681E+01 ( 66.007eV) 0.2414361E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255774E+01 ( 61.383eV) 0.2141782E+01 ( 58.281eV) 0.2001023E+01 ( 54.451eV) 0.1944730E+01 ( 52.919eV) 0.1716570E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365509E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081061E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416493E+00 ( 22.903eV) 0.7424669E+00 ( 20.204eV) 0.2744047E+00 ( 7.467eV) 0.2176716E+00 ( 5.923eV) 0.1299348E+00 ( 3.536eV) -0.4717990E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 817 == == Optimizing Brillouin Zone Point: 818 == == Optimizing Brillouin Zone Point: 819 == == Optimizing Brillouin Zone Point: 820 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.198188E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.212922E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.848749E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.733455E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 817 pathlength=225.153820 k =< 0.182 0.727 0.545> . =< -0.279 0.967 0.395> orbital energies: 0.3729589E+01 ( 101.488eV) 0.3479397E+01 ( 94.680eV) 0.3330338E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049870E+01 ( 82.992eV) 0.2991957E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570167E+01 ( 69.938eV) 0.2447631E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317664E+01 ( 63.067eV) 0.2228006E+01 ( 60.628eV) 0.2140047E+01 ( 58.234eV) 0.2107179E+01 ( 57.340eV) 0.2042708E+01 ( 55.585eV) 0.1680526E+01 ( 45.730eV) 0.1617924E+01 ( 44.026eV) 0.1339146E+01 ( 36.440eV) 0.1280433E+01 ( 34.843eV) 0.1062315E+01 ( 28.907eV) 0.9938024E+00 ( 27.043eV) 0.8451284E+00 ( 22.997eV) 0.8211500E+00 ( 22.345eV) 0.2231027E+00 ( 6.071eV) 0.1984505E+00 ( 5.400eV) 0.9540681E-01 ( 2.596eV) 0.1101552E-01 ( 0.300eV) Brillouin zone point: 818 pathlength=225.301899 k =< 0.273 0.727 0.545> . =< -0.140 0.967 0.346> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035456E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582394E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341049E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183663E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694004E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917806E+00 ( 26.988eV) 0.9774637E+00 ( 26.598eV) 0.9252889E+00 ( 25.179eV) 0.8453628E+00 ( 23.004eV) 0.2289215E+00 ( 6.229eV) 0.1696835E+00 ( 4.617eV) 0.7961117E-01 ( 2.166eV) 0.3651177E-01 ( 0.994eV) Brillouin zone point: 819 pathlength=225.449978 k =< 0.364 0.727 0.545> . =< 0.000 0.967 0.296> orbital energies: 0.3571728E+01 ( 97.192eV) 0.3391470E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659157E+01 ( 72.360eV) 0.2542465E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047586E+01 ( 28.506eV) 0.9752315E+00 ( 26.538eV) 0.8851536E+00 ( 24.086eV) 0.8412972E+00 ( 22.893eV) 0.2675891E+00 ( 7.282eV) 0.1959036E+00 ( 5.331eV) 0.9417560E-01 ( 2.563eV) -0.1472742E-01 ( -0.401eV) Brillouin zone point: 820 pathlength=225.598057 k =< 0.455 0.727 0.545> . =< 0.140 0.967 0.247> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490608E+01 ( 67.773eV) 0.2470637E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114720E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525850E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708494E+00 ( 26.418eV) 0.9080333E+00 ( 24.709eV) 0.7751703E+00 ( 21.094eV) 0.3154699E+00 ( 8.584eV) 0.2588789E+00 ( 7.045eV) 0.9537687E-01 ( 2.595eV) -0.6747182E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 821 == == Optimizing Brillouin Zone Point: 822 == == Optimizing Brillouin Zone Point: 823 == == Optimizing Brillouin Zone Point: 824 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.738066E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.756776E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.830263E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.933690E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 821 pathlength=225.746136 k =< 0.545 0.727 0.545> . =< 0.279 0.967 0.197> orbital energies: 0.3536015E+01 ( 96.221eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380626E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093827E+01 ( 84.188eV) 0.3015984E+01 ( 82.070eV) 0.2961045E+01 ( 80.575eV) 0.2847515E+01 ( 77.485eV) 0.2759193E+01 ( 75.082eV) 0.2677933E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541016E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092804E+01 ( 56.949eV) 0.2076919E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567974E+01 ( 42.667eV) 0.1535366E+01 ( 41.780eV) 0.1368959E+01 ( 37.252eV) 0.1279843E+01 ( 34.827eV) 0.9849766E+00 ( 26.803eV) 0.9388822E+00 ( 25.548eV) 0.9241900E+00 ( 25.149eV) 0.7543843E+00 ( 20.528eV) 0.3444793E+00 ( 9.374eV) 0.3203750E+00 ( 8.718eV) 0.1088635E+00 ( 2.962eV) -0.1102275E+00 ( -2.999eV) Brillouin zone point: 822 pathlength=225.894216 k =< 0.636 0.727 0.545> . =< 0.419 0.967 0.148> orbital energies: 0.3589475E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996583E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068586E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020244E+01 ( 27.762eV) 0.9249469E+00 ( 25.169eV) 0.8532661E+00 ( 23.219eV) 0.7952170E+00 ( 21.639eV) 0.3834286E+00 ( 10.434eV) 0.3191850E+00 ( 8.686eV) 0.1368720E+00 ( 3.725eV) -0.1390694E+00 ( -3.784eV) Brillouin zone point: 823 pathlength=226.042295 k =< 0.727 0.727 0.545> . =< 0.558 0.967 0.099> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579732E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362033E+01 ( 91.486eV) 0.3234146E+01 ( 88.006eV) 0.3189738E+01 ( 86.798eV) 0.3041111E+01 ( 82.753eV) 0.3009195E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831850E+01 ( 77.059eV) 0.2615859E+01 ( 71.182eV) 0.2580281E+01 ( 70.214eV) 0.2492520E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122688E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988677E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672870E+01 ( 45.521eV) 0.1420558E+01 ( 38.656eV) 0.1274744E+01 ( 34.688eV) 0.1270487E+01 ( 34.572eV) 0.1034268E+01 ( 28.144eV) 0.9192403E+00 ( 25.014eV) 0.8457447E+00 ( 23.014eV) 0.8157480E+00 ( 22.198eV) 0.4071978E+00 ( 11.081eV) 0.2781351E+00 ( 7.569eV) 0.1767162E+00 ( 4.809eV) -0.1523612E+00 ( -4.146eV) Brillouin zone point: 824 pathlength=226.190374 k =< 0.818 0.727 0.545> . =< 0.698 0.967 0.049> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585215E+01 ( 97.559eV) 0.3477382E+01 ( 94.625eV) 0.3462423E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773018E+00 ( 26.594eV) 0.9670312E+00 ( 26.314eV) 0.8447390E+00 ( 22.987eV) 0.8129496E+00 ( 22.122eV) 0.3835617E+00 ( 10.437eV) 0.2479702E+00 ( 6.748eV) 0.2099868E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 825 == == Optimizing Brillouin Zone Point: 826 == == Optimizing Brillouin Zone Point: 827 == == Optimizing Brillouin Zone Point: 828 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.103500E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.180383E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.195968E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.195984E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 825 pathlength=226.338453 k =< 0.909 0.727 0.545> . =< 0.838 0.967 0.000> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388702E+01 ( 92.212eV) 0.3354540E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958097E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357463E+00 ( 25.463eV) 0.8928310E+00 ( 24.295eV) 0.7510071E+00 ( 20.436eV) 0.3331643E+00 ( 9.066eV) 0.2762738E+00 ( 7.518eV) 0.1847574E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) Brillouin zone point: 826 pathlength=227.874960 k =< 0.000 0.818 0.545> . =< -0.628 1.088 0.444> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380631E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093829E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759191E+01 ( 75.082eV) 0.2677933E+01 ( 72.871eV) 0.2552105E+01 ( 69.447eV) 0.2541009E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092804E+01 ( 56.949eV) 0.2076920E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849827E+00 ( 26.803eV) 0.9388836E+00 ( 25.549eV) 0.9241821E+00 ( 25.148eV) 0.7543825E+00 ( 20.528eV) 0.3444733E+00 ( 9.374eV) 0.3203738E+00 ( 8.718eV) 0.1088669E+00 ( 2.962eV) -0.1102273E+00 ( -2.999eV) Brillouin zone point: 827 pathlength=228.023039 k =< 0.091 0.818 0.545> . =< -0.489 1.088 0.395> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066424E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918052E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470634E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891914E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238179E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708532E+00 ( 26.418eV) 0.9080293E+00 ( 24.709eV) 0.7751676E+00 ( 21.094eV) 0.3154647E+00 ( 8.584eV) 0.2588775E+00 ( 7.044eV) 0.9538067E-01 ( 2.595eV) -0.6747159E-01 ( -1.836eV) Brillouin zone point: 828 pathlength=228.171119 k =< 0.182 0.818 0.545> . =< -0.349 1.088 0.346> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881841E+01 ( 78.420eV) 0.2790294E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521488E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158720E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543033E+01 ( 41.988eV) 0.1367860E+01 ( 37.222eV) 0.1205372E+01 ( 32.800eV) 0.1047591E+01 ( 28.507eV) 0.9752360E+00 ( 26.538eV) 0.8851485E+00 ( 24.086eV) 0.8412942E+00 ( 22.893eV) 0.2675839E+00 ( 7.281eV) 0.1959039E+00 ( 5.331eV) 0.9417889E-01 ( 2.563eV) -0.1472760E-01 ( -0.401eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 829 == == Optimizing Brillouin Zone Point: 830 == == Optimizing Brillouin Zone Point: 831 == == Optimizing Brillouin Zone Point: 832 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.206782E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.866117E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.637820E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.670405E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 829 pathlength=228.319198 k =< 0.273 0.818 0.545> . =< -0.209 1.088 0.296> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105656E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020762E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689717E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232624E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917847E+00 ( 26.988eV) 0.9774636E+00 ( 26.598eV) 0.9252882E+00 ( 25.179eV) 0.8453607E+00 ( 23.004eV) 0.2289175E+00 ( 6.229eV) 0.1696860E+00 ( 4.617eV) 0.7961211E-01 ( 2.166eV) 0.3651164E-01 ( 0.994eV) Brillouin zone point: 830 pathlength=228.467277 k =< 0.364 0.818 0.545> . =< -0.070 1.088 0.247> orbital energies: 0.3729587E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299166E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991955E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658176E+01 ( 72.333eV) 0.2570174E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388401E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228005E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938067E+00 ( 27.043eV) 0.8451257E+00 ( 22.997eV) 0.8211533E+00 ( 22.345eV) 0.2231028E+00 ( 6.071eV) 0.1984514E+00 ( 5.400eV) 0.9540620E-01 ( 2.596eV) 0.1101572E-01 ( 0.300eV) Brillouin zone point: 831 pathlength=228.615356 k =< 0.455 0.818 0.545> . =< 0.070 1.088 0.197> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315823E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425676E+01 ( 66.007eV) 0.2414368E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944727E+01 ( 52.919eV) 0.1716569E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365500E+01 ( 37.157eV) 0.1284876E+01 ( 34.964eV) 0.1081059E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416456E+00 ( 22.903eV) 0.7424695E+00 ( 20.204eV) 0.2744106E+00 ( 7.467eV) 0.2176697E+00 ( 5.923eV) 0.1299326E+00 ( 3.536eV) -0.4717984E-01 ( -1.284eV) Brillouin zone point: 832 pathlength=228.763435 k =< 0.545 0.818 0.545> . =< 0.209 1.088 0.148> orbital energies: 0.3595611E+01 ( 97.842eV) 0.3593599E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273637E+01 ( 89.081eV) 0.3018720E+01 ( 82.144eV) 0.3015054E+01 ( 82.044eV) 0.2950951E+01 ( 80.300eV) 0.2803424E+01 ( 76.286eV) 0.2754512E+01 ( 74.955eV) 0.2709460E+01 ( 73.729eV) 0.2529411E+01 ( 68.829eV) 0.2351045E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198194E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008018E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596202E+01 ( 43.435eV) 0.1365290E+01 ( 37.152eV) 0.1304682E+01 ( 35.502eV) 0.1020635E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8605985E+00 ( 23.418eV) 0.7133582E+00 ( 19.412eV) 0.3089345E+00 ( 8.407eV) 0.2585256E+00 ( 7.035eV) 0.1561521E+00 ( 4.249eV) -0.9582163E-01 ( -2.607eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 833 == == Optimizing Brillouin Zone Point: 834 == == Optimizing Brillouin Zone Point: 835 == == Optimizing Brillouin Zone Point: 836 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.705710E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.857534E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.957234E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.922388E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 833 pathlength=228.911514 k =< 0.636 0.818 0.545> . =< 0.349 1.088 0.099> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972853E+01 ( 80.896eV) 0.2958100E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964792E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357501E+00 ( 25.463eV) 0.8928277E+00 ( 24.295eV) 0.7510079E+00 ( 20.436eV) 0.3331646E+00 ( 9.066eV) 0.2762785E+00 ( 7.518eV) 0.1847535E+00 ( 5.027eV) -0.1304452E+00 ( -3.550eV) Brillouin zone point: 834 pathlength=229.059594 k =< 0.727 0.818 0.545> . =< 0.489 1.088 0.049> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585215E+01 ( 97.559eV) 0.3477385E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317003E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773017E+00 ( 26.594eV) 0.9670312E+00 ( 26.314eV) 0.8447390E+00 ( 22.987eV) 0.8129496E+00 ( 22.122eV) 0.3835617E+00 ( 10.437eV) 0.2479702E+00 ( 6.748eV) 0.2099868E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) Brillouin zone point: 835 pathlength=229.207673 k =< 0.818 0.818 0.545> . =< 0.628 1.088 0.000> orbital energies: 0.3627121E+01 ( 98.700eV) 0.3579736E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362034E+01 ( 91.486eV) 0.3234147E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041111E+01 ( 82.754eV) 0.3009188E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831853E+01 ( 77.059eV) 0.2615854E+01 ( 71.182eV) 0.2580280E+01 ( 70.214eV) 0.2492522E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122683E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988681E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672869E+01 ( 45.521eV) 0.1420562E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270487E+01 ( 34.572eV) 0.1034274E+01 ( 28.144eV) 0.9192367E+00 ( 25.014eV) 0.8457444E+00 ( 23.014eV) 0.8157467E+00 ( 22.198eV) 0.4071978E+00 ( 11.081eV) 0.2781295E+00 ( 7.568eV) 0.1767208E+00 ( 4.809eV) -0.1523611E+00 ( -4.146eV) Brillouin zone point: 836 pathlength=229.355752 k =< 0.909 0.818 0.545> . =< 0.768 1.088 -0.049> orbital energies: 0.3589472E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043170E+01 ( 82.810eV) 0.2996576E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771706E+01 ( 75.423eV) 0.2644142E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249437E+00 ( 25.169eV) 0.8532636E+00 ( 23.219eV) 0.7952158E+00 ( 21.639eV) 0.3834297E+00 ( 10.434eV) 0.3191770E+00 ( 8.685eV) 0.1368765E+00 ( 3.725eV) -0.1390694E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 837 == == Optimizing Brillouin Zone Point: 838 == == Optimizing Brillouin Zone Point: 839 == == Optimizing Brillouin Zone Point: 840 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.175999E-03 ( 0.299998E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.190082E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.198991E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.199567E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 837 pathlength=230.892259 k =< 0.000 0.909 0.545> . =< -0.698 1.209 0.395> orbital energies: 0.3622202E+01 ( 98.566eV) 0.3583379E+01 ( 97.509eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764688E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389091E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684497E+00 ( 23.632eV) 0.8518478E+00 ( 23.180eV) 0.7963957E+00 ( 21.671eV) 0.3799944E+00 ( 10.340eV) 0.3784843E+00 ( 10.299eV) 0.6086604E-01 ( 1.656eV) -0.1093575E+00 ( -2.976eV) Brillouin zone point: 838 pathlength=231.040338 k =< 0.091 0.909 0.545> . =< -0.558 1.209 0.346> orbital energies: 0.3599390E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178474E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870526E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643976E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337966E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069426E+01 ( 29.101eV) 0.9344054E+00 ( 25.427eV) 0.8462944E+00 ( 23.029eV) 0.8075159E+00 ( 21.974eV) 0.3620692E+00 ( 9.852eV) 0.3172437E+00 ( 8.633eV) 0.4676066E-01 ( 1.272eV) -0.7431430E-01 ( -2.022eV) Brillouin zone point: 839 pathlength=231.188417 k =< 0.182 0.909 0.545> . =< -0.419 1.209 0.296> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028283E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841092E+01 ( 77.311eV) 0.2811383E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597773E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480987E+01 ( 67.512eV) 0.2451172E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936516E+00 ( 24.318eV) 0.7933565E+00 ( 21.589eV) 0.3232370E+00 ( 8.796eV) 0.2409988E+00 ( 6.558eV) 0.5429539E-01 ( 1.477eV) -0.3281617E-01 ( -0.893eV) Brillouin zone point: 840 pathlength=231.336497 k =< 0.273 0.909 0.545> . =< -0.279 1.209 0.247> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767881E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321801E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889797E+00 ( 26.912eV) 0.9376038E+00 ( 25.514eV) 0.7623219E+00 ( 20.744eV) 0.2854192E+00 ( 7.767eV) 0.1755554E+00 ( 4.777eV) 0.7781645E-01 ( 2.118eV) 0.6234172E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 841 == == Optimizing Brillouin Zone Point: 842 == == Optimizing Brillouin Zone Point: 843 == == Optimizing Brillouin Zone Point: 844 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.105500E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.828423E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.695888E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.629973E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 841 pathlength=231.484576 k =< 0.364 0.909 0.545> . =< -0.140 1.209 0.197> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.696eV) 0.3500877E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896516E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085874E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217735E+00 ( 22.362eV) 0.7403250E+00 ( 20.145eV) 0.2591299E+00 ( 7.051eV) 0.1899631E+00 ( 5.169eV) 0.5370558E-01 ( 1.461eV) 0.4040560E-01 ( 1.100eV) Brillouin zone point: 842 pathlength=231.632655 k =< 0.455 0.909 0.545> . =< 0.000 1.209 0.148> orbital energies: 0.3651273E+01 ( 99.357eV) 0.3588320E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398189E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079278E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350740E+01 ( 36.756eV) 0.1347805E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464869E+00 ( 20.313eV) 0.7152422E+00 ( 19.463eV) 0.2509494E+00 ( 6.829eV) 0.2453236E+00 ( 6.676eV) 0.9129820E-01 ( 2.484eV) -0.1259590E-01 ( -0.343eV) Brillouin zone point: 843 pathlength=231.780734 k =< 0.545 0.909 0.545> . =< 0.140 1.209 0.099> orbital energies: 0.3737748E+01 ( 101.710eV) 0.3585905E+01 ( 97.578eV) 0.3444529E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257083E+01 ( 88.630eV) 0.3145353E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943286E+01 ( 80.092eV) 0.2742803E+01 ( 74.636eV) 0.2628599E+01 ( 71.528eV) 0.2617369E+01 ( 71.223eV) 0.2505733E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175462E+01 ( 59.198eV) 0.2102447E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846873E+01 ( 50.256eV) 0.1764978E+01 ( 48.028eV) 0.1675744E+01 ( 45.600eV) 0.1374698E+01 ( 37.408eV) 0.1337231E+01 ( 36.388eV) 0.1088062E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561987E+00 ( 20.577eV) 0.6816311E+00 ( 18.548eV) 0.2826441E+00 ( 7.691eV) 0.2540892E+00 ( 6.914eV) 0.1433298E+00 ( 3.900eV) -0.6593139E-01 ( -1.794eV) Brillouin zone point: 844 pathlength=231.928813 k =< 0.636 0.909 0.545> . =< 0.279 1.209 0.049> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587429E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3023998E+01 ( 82.288eV) 0.3011259E+01 ( 81.941eV) 0.2901504E+01 ( 78.955eV) 0.2853520E+01 ( 77.649eV) 0.2803112E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236644E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948994E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347288E+01 ( 36.662eV) 0.1329521E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051273E+00 ( 21.909eV) 0.7058415E+00 ( 19.207eV) 0.2885924E+00 ( 7.853eV) 0.2644985E+00 ( 7.197eV) 0.1910695E+00 ( 5.199eV) -0.1058525E+00 ( -2.880eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 845 == == Optimizing Brillouin Zone Point: 846 == == Optimizing Brillouin Zone Point: 847 == == Optimizing Brillouin Zone Point: 848 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.815928E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.932606E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.963726E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.274310E-03 ( 0.299997E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 845 pathlength=232.076892 k =< 0.727 0.909 0.545> . =< 0.419 1.209 0.000> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481222E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354540E+01 ( 91.282eV) 0.3101403E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958098E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733367E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700312E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357477E+00 ( 25.463eV) 0.8928300E+00 ( 24.295eV) 0.7510064E+00 ( 20.436eV) 0.3331641E+00 ( 9.066eV) 0.2762735E+00 ( 7.518eV) 0.1847580E+00 ( 5.028eV) -0.1304451E+00 ( -3.550eV) Brillouin zone point: 846 pathlength=232.224972 k =< 0.818 0.909 0.545> . =< 0.558 1.209 -0.049> orbital energies: 0.3589474E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409053E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644142E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596767E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249440E+00 ( 25.169eV) 0.8532643E+00 ( 23.219eV) 0.7952146E+00 ( 21.639eV) 0.3834286E+00 ( 10.434eV) 0.3191785E+00 ( 8.685eV) 0.1368760E+00 ( 3.725eV) -0.1390692E+00 ( -3.784eV) Brillouin zone point: 847 pathlength=232.373051 k =< 0.909 0.909 0.545> . =< 0.698 1.209 -0.099> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571517E+01 ( 97.187eV) 0.3394638E+01 ( 92.374eV) 0.3303941E+01 ( 89.906eV) 0.3300769E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150898E+01 ( 85.741eV) 0.2956151E+01 ( 80.442eV) 0.2870296E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666777E+01 ( 72.567eV) 0.2652159E+01 ( 72.169eV) 0.2535552E+01 ( 68.996eV) 0.2395659E+01 ( 65.190eV) 0.2238963E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853086E+01 ( 50.425eV) 0.1523982E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357282E+01 ( 36.934eV) 0.1287883E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640048E+00 ( 23.511eV) 0.8255599E+00 ( 22.465eV) 0.8210898E+00 ( 22.343eV) 0.4053744E+00 ( 11.031eV) 0.3603748E+00 ( 9.806eV) 0.9232722E-01 ( 2.512eV) -0.1317528E+00 ( -3.585eV) Brillouin zone point: 848 pathlength=234.172482 k =< 0.000 0.000 0.636> . =< 0.000 0.000 1.037> orbital energies: 0.3567123E+01 ( 97.067eV) 0.3431859E+01 ( 93.386eV) 0.3395140E+01 ( 92.387eV) 0.3395131E+01 ( 92.387eV) 0.3330484E+01 ( 90.628eV) 0.3277782E+01 ( 89.194eV) 0.3277781E+01 ( 89.194eV) 0.2990074E+01 ( 81.365eV) 0.2990065E+01 ( 81.364eV) 0.2826380E+01 ( 76.910eV) 0.2698689E+01 ( 73.436eV) 0.2698677E+01 ( 73.435eV) 0.2437468E+01 ( 66.327eV) 0.2229568E+01 ( 60.670eV) 0.2229564E+01 ( 60.670eV) 0.2145863E+01 ( 58.392eV) 0.1917390E+01 ( 52.175eV) 0.1917386E+01 ( 52.175eV) 0.1444715E+01 ( 39.313eV) 0.1393094E+01 ( 37.908eV) 0.1393091E+01 ( 37.908eV) 0.1292849E+01 ( 35.180eV) 0.1080432E+01 ( 29.400eV) 0.8345369E+00 ( 22.709eV) 0.8150505E+00 ( 22.179eV) 0.8150430E+00 ( 22.179eV) 0.4094705E+00 ( 11.142eV) 0.4094619E+00 ( 11.142eV) 0.1199695E+00 ( 3.265eV) -0.1607771E+00 ( -4.375eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 849 == == Optimizing Brillouin Zone Point: 850 == == Optimizing Brillouin Zone Point: 851 == == Optimizing Brillouin Zone Point: 852 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.274280E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.273254E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.289394E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.114270E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 849 pathlength=234.320561 k =< 0.091 0.000 0.636> . =< 0.140 0.000 0.987> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303942E+01 ( 89.906eV) 0.3300764E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870294E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652152E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395655E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853085E+01 ( 50.425eV) 0.1523988E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357281E+01 ( 36.934eV) 0.1287887E+01 ( 35.045eV) 0.1076819E+01 ( 29.302eV) 0.8640074E+00 ( 23.511eV) 0.8255550E+00 ( 22.465eV) 0.8210926E+00 ( 22.343eV) 0.4053679E+00 ( 11.031eV) 0.3603808E+00 ( 9.807eV) 0.9232706E-01 ( 2.512eV) -0.1317526E+00 ( -3.585eV) Brillouin zone point: 850 pathlength=234.468640 k =< 0.182 0.000 0.636> . =< 0.279 0.000 0.938> orbital energies: 0.3512994E+01 ( 95.594eV) 0.3501141E+01 ( 95.272eV) 0.3491815E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088980E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489569E+01 ( 67.745eV) 0.2270669E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226040E+01 ( 33.363eV) 0.1075503E+01 ( 29.266eV) 0.9371557E+00 ( 25.502eV) 0.8816756E+00 ( 23.992eV) 0.7926103E+00 ( 21.568eV) 0.3761598E+00 ( 10.236eV) 0.2787542E+00 ( 7.585eV) 0.8034531E-01 ( 2.186eV) -0.8864160E-01 ( -2.412eV) Brillouin zone point: 851 pathlength=234.616719 k =< 0.273 0.000 0.636> . =< 0.419 0.000 0.888> orbital energies: 0.3591151E+01 ( 97.721eV) 0.3453031E+01 ( 93.962eV) 0.3396540E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082295E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908784E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539356E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050832E+01 ( 28.595eV) 0.1020502E+01 ( 27.770eV) 0.9575234E+00 ( 26.056eV) 0.7551908E+00 ( 20.550eV) 0.3395168E+00 ( 9.239eV) 0.1928175E+00 ( 5.247eV) 0.8371269E-01 ( 2.278eV) -0.3527200E-01 ( -0.960eV) Brillouin zone point: 852 pathlength=234.764799 k =< 0.364 0.000 0.636> . =< 0.558 0.000 0.839> orbital energies: 0.3642690E+01 ( 99.123eV) 0.3450405E+01 ( 93.891eV) 0.3419972E+01 ( 93.063eV) 0.3317862E+01 ( 90.284eV) 0.3087144E+01 ( 84.006eV) 0.3083975E+01 ( 83.920eV) 0.2970688E+01 ( 80.837eV) 0.2897578E+01 ( 78.848eV) 0.2664785E+01 ( 72.513eV) 0.2652395E+01 ( 72.176eV) 0.2598645E+01 ( 70.713eV) 0.2447416E+01 ( 66.598eV) 0.2436229E+01 ( 66.294eV) 0.2313806E+01 ( 62.962eV) 0.2276010E+01 ( 61.934eV) 0.2213730E+01 ( 60.239eV) 0.2044341E+01 ( 55.630eV) 0.1988763E+01 ( 54.117eV) 0.1782753E+01 ( 48.512eV) 0.1447325E+01 ( 39.384eV) 0.1425376E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083778E+01 ( 29.491eV) 0.1026476E+01 ( 27.932eV) 0.9362881E+00 ( 25.478eV) 0.7241038E+00 ( 19.704eV) 0.3081903E+00 ( 8.386eV) 0.1499912E+00 ( 4.082eV) 0.7689626E-01 ( 2.092eV) 0.1670484E-01 ( 0.455eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 853 == == Optimizing Brillouin Zone Point: 854 == == Optimizing Brillouin Zone Point: 855 == == Optimizing Brillouin Zone Point: 856 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.987855E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.789755E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.690244E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.891973E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 853 pathlength=234.912878 k =< 0.455 0.000 0.636> . =< 0.698 0.000 0.790> orbital energies: 0.3586199E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233143E+01 ( 87.979eV) 0.3082596E+01 ( 83.882eV) 0.3023412E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472228E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297634E+01 ( 62.522eV) 0.2264656E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555959E+01 ( 42.340eV) 0.1398302E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071173E+01 ( 29.148eV) 0.8231300E+00 ( 22.399eV) 0.7034933E+00 ( 19.143eV) 0.2883777E+00 ( 7.847eV) 0.1926518E+00 ( 5.242eV) 0.9013951E-01 ( 2.453eV) -0.5302756E-02 ( -0.144eV) Brillouin zone point: 854 pathlength=235.060957 k =< 0.545 0.000 0.636> . =< 0.838 0.000 0.740> orbital energies: 0.3804435E+01 ( 103.525eV) 0.3585908E+01 ( 97.578eV) 0.3444534E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257087E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943291E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628597E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289510E+01 ( 62.301eV) 0.2228917E+01 ( 60.652eV) 0.2175463E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764980E+01 ( 48.028eV) 0.1675741E+01 ( 45.600eV) 0.1374697E+01 ( 37.408eV) 0.1337238E+01 ( 36.388eV) 0.1088071E+01 ( 29.608eV) 0.1083635E+01 ( 29.487eV) 0.7562002E+00 ( 20.577eV) 0.6816303E+00 ( 18.548eV) 0.2826424E+00 ( 7.691eV) 0.2540897E+00 ( 6.914eV) 0.1433303E+00 ( 3.900eV) -0.6593135E-01 ( -1.794eV) Brillouin zone point: 855 pathlength=235.209036 k =< 0.636 0.000 0.636> . =< 0.977 0.000 0.691> orbital energies: 0.3739542E+01 ( 101.759eV) 0.3546362E+01 ( 96.502eV) 0.3409674E+01 ( 92.783eV) 0.3409661E+01 ( 92.782eV) 0.3299654E+01 ( 89.789eV) 0.3020219E+01 ( 82.185eV) 0.3014123E+01 ( 82.019eV) 0.3014114E+01 ( 82.019eV) 0.2780536E+01 ( 75.663eV) 0.2752040E+01 ( 74.887eV) 0.2752035E+01 ( 74.887eV) 0.2658364E+01 ( 72.338eV) 0.2247777E+01 ( 61.166eV) 0.2202829E+01 ( 59.943eV) 0.2022247E+01 ( 55.029eV) 0.2019653E+01 ( 54.958eV) 0.2019652E+01 ( 54.958eV) 0.1792940E+01 ( 48.789eV) 0.1792936E+01 ( 48.789eV) 0.1726947E+01 ( 46.993eV) 0.1382119E+01 ( 37.610eV) 0.1318783E+01 ( 35.886eV) 0.1059088E+01 ( 28.819eV) 0.1059077E+01 ( 28.819eV) 0.7670265E+00 ( 20.872eV) 0.6603402E+00 ( 17.969eV) 0.2918198E+00 ( 7.941eV) 0.2918148E+00 ( 7.941eV) 0.2014774E+00 ( 5.483eV) -0.1161498E+00 ( -3.161eV) Brillouin zone point: 856 pathlength=235.357115 k =< 0.727 0.000 0.636> . =< 1.117 0.000 0.642> orbital energies: 0.3816578E+01 ( 103.855eV) 0.3560160E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422384E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033511E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988862E+01 ( 81.332eV) 0.2892712E+01 ( 78.715eV) 0.2873473E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851767E+01 ( 50.390eV) 0.1739059E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002139E+01 ( 27.270eV) 0.1000978E+01 ( 27.238eV) 0.8304303E+00 ( 22.597eV) 0.6834498E+00 ( 18.598eV) 0.3147859E+00 ( 8.566eV) 0.3040193E+00 ( 8.273eV) 0.2393756E+00 ( 6.514eV) -0.1516044E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 857 == == Optimizing Brillouin Zone Point: 858 == == Optimizing Brillouin Zone Point: 859 == == Optimizing Brillouin Zone Point: 860 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.819812E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.100268E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.172274E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.177726E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 857 pathlength=235.505194 k =< 0.818 0.000 0.636> . =< 1.256 0.000 0.592> orbital energies: 0.3667141E+01 ( 99.789eV) 0.3561073E+01 ( 96.903eV) 0.3511335E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031578E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161140E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906974E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320865E+01 ( 35.943eV) 0.1300621E+01 ( 35.392eV) 0.9338311E+00 ( 25.411eV) 0.9273557E+00 ( 25.235eV) 0.9255167E+00 ( 25.185eV) 0.7310789E+00 ( 19.894eV) 0.3547647E+00 ( 9.654eV) 0.3484081E+00 ( 9.481eV) 0.2083261E+00 ( 5.669eV) -0.1710581E+00 ( -4.655eV) Brillouin zone point: 858 pathlength=235.653274 k =< 0.909 0.000 0.636> . =< 1.396 0.000 0.543> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494345E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863461E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212058E+01 ( 60.194eV) 0.2106490E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044358E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597640E+00 ( 23.396eV) 0.8552592E+00 ( 23.273eV) 0.7807116E+00 ( 21.244eV) 0.4027479E+00 ( 10.959eV) 0.3850042E+00 ( 10.477eV) 0.1607537E+00 ( 4.374eV) -0.1740888E+00 ( -4.737eV) Brillouin zone point: 859 pathlength=237.189781 k =< 0.000 0.091 0.636> . =< -0.070 0.121 0.987> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303944E+01 ( 89.906eV) 0.3300762E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775436E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652155E+01 ( 72.169eV) 0.2535554E+01 ( 68.996eV) 0.2395655E+01 ( 65.190eV) 0.2238968E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357280E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640068E+00 ( 23.511eV) 0.8255541E+00 ( 22.465eV) 0.8210929E+00 ( 22.343eV) 0.4053680E+00 ( 11.031eV) 0.3603805E+00 ( 9.807eV) 0.9232699E-01 ( 2.512eV) -0.1317526E+00 ( -3.585eV) Brillouin zone point: 860 pathlength=237.337860 k =< 0.091 0.091 0.636> . =< 0.070 0.121 0.938> orbital energies: 0.3622199E+01 ( 98.566eV) 0.3583383E+01 ( 97.510eV) 0.3354174E+01 ( 91.272eV) 0.3274771E+01 ( 89.112eV) 0.3270789E+01 ( 89.003eV) 0.3168274E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895552E+01 ( 78.793eV) 0.2790183E+01 ( 75.925eV) 0.2764685E+01 ( 75.232eV) 0.2670775E+01 ( 72.676eV) 0.2667011E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431200E+01 ( 66.157eV) 0.2303671E+01 ( 62.687eV) 0.2165194E+01 ( 58.918eV) 0.1918691E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490998E+01 ( 40.572eV) 0.1471142E+01 ( 40.032eV) 0.1389090E+01 ( 37.799eV) 0.1289459E+01 ( 35.088eV) 0.1072882E+01 ( 29.195eV) 0.8684464E+00 ( 23.632eV) 0.8518538E+00 ( 23.180eV) 0.7963924E+00 ( 21.671eV) 0.3800006E+00 ( 10.340eV) 0.3784786E+00 ( 10.299eV) 0.6086582E-01 ( 1.656eV) -0.1093574E+00 ( -2.976eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 861 == == Optimizing Brillouin Zone Point: 862 == == Optimizing Brillouin Zone Point: 863 == == Optimizing Brillouin Zone Point: 864 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.189913E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.194231E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.115307E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.105516E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 861 pathlength=237.485939 k =< 0.182 0.091 0.636> . =< 0.209 0.121 0.888> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452673E+01 ( 93.953eV) 0.3426228E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722517E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597940E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491640E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959543E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467209E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344029E+00 ( 25.427eV) 0.8462995E+00 ( 23.029eV) 0.8075128E+00 ( 21.974eV) 0.3620732E+00 ( 9.853eV) 0.3172406E+00 ( 8.633eV) 0.4676049E-01 ( 1.272eV) -0.7431425E-01 ( -2.022eV) Brillouin zone point: 862 pathlength=237.634018 k =< 0.273 0.091 0.636> . =< 0.349 0.121 0.839> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597776E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008728E+01 ( 27.449eV) 0.8936547E+00 ( 24.318eV) 0.7933562E+00 ( 21.588eV) 0.3232390E+00 ( 8.796eV) 0.2409978E+00 ( 6.558eV) 0.5429481E-01 ( 1.477eV) -0.3281655E-01 ( -0.893eV) Brillouin zone point: 863 pathlength=237.782097 k =< 0.364 0.091 0.636> . =< 0.489 0.121 0.790> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024117E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.318eV) 0.2654001E+01 ( 72.220eV) 0.2594628E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000244E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207491E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889831E+00 ( 26.912eV) 0.9376040E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854193E+00 ( 7.767eV) 0.1755556E+00 ( 4.777eV) 0.7781679E-01 ( 2.118eV) 0.6233637E-02 ( 0.170eV) Brillouin zone point: 864 pathlength=237.930177 k =< 0.455 0.091 0.636> . =< 0.628 0.121 0.740> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896516E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376119E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217735E+00 ( 22.362eV) 0.7403250E+00 ( 20.145eV) 0.2591300E+00 ( 7.051eV) 0.1899631E+00 ( 5.169eV) 0.5370558E-01 ( 1.461eV) 0.4040560E-01 ( 1.100eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 865 == == Optimizing Brillouin Zone Point: 866 == == Optimizing Brillouin Zone Point: 867 == == Optimizing Brillouin Zone Point: 868 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.828821E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.695666E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.629905E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.816015E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 865 pathlength=238.078256 k =< 0.545 0.091 0.636> . =< 0.768 0.121 0.691> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192741E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664709E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398188E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347805E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464882E+00 ( 20.313eV) 0.7152408E+00 ( 19.463eV) 0.2509483E+00 ( 6.829eV) 0.2453242E+00 ( 6.676eV) 0.9129835E-01 ( 2.484eV) -0.1259568E-01 ( -0.343eV) Brillouin zone point: 866 pathlength=238.226335 k =< 0.636 0.091 0.636> . =< 0.907 0.121 0.642> orbital energies: 0.3737752E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444528E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257081E+01 ( 88.630eV) 0.3145359E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943288E+01 ( 80.092eV) 0.2742799E+01 ( 74.636eV) 0.2628599E+01 ( 71.528eV) 0.2617366E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289509E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175464E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031281E+01 ( 55.274eV) 0.1846873E+01 ( 50.256eV) 0.1764975E+01 ( 48.028eV) 0.1675745E+01 ( 45.600eV) 0.1374699E+01 ( 37.408eV) 0.1337240E+01 ( 36.388eV) 0.1088058E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561998E+00 ( 20.577eV) 0.6816295E+00 ( 18.548eV) 0.2826442E+00 ( 7.691eV) 0.2540879E+00 ( 6.914eV) 0.1433306E+00 ( 3.900eV) -0.6593114E-01 ( -1.794eV) Brillouin zone point: 867 pathlength=238.374414 k =< 0.727 0.091 0.636> . =< 1.047 0.121 0.592> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370928E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024002E+01 ( 82.288eV) 0.3011263E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803107E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026033E+01 ( 55.132eV) 0.1948994E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347287E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059826E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051287E+00 ( 21.909eV) 0.7058397E+00 ( 19.207eV) 0.2885895E+00 ( 7.853eV) 0.2644992E+00 ( 7.197eV) 0.1910711E+00 ( 5.199eV) -0.1058522E+00 ( -2.880eV) Brillouin zone point: 868 pathlength=238.522493 k =< 0.818 0.091 0.636> . =< 1.187 0.121 0.543> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907472E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712717E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463496E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357454E+00 ( 25.463eV) 0.8928314E+00 ( 24.295eV) 0.7510047E+00 ( 20.436eV) 0.3331587E+00 ( 9.066eV) 0.2762779E+00 ( 7.518eV) 0.1847581E+00 ( 5.028eV) -0.1304449E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 869 == == Optimizing Brillouin Zone Point: 870 == == Optimizing Brillouin Zone Point: 871 == == Optimizing Brillouin Zone Point: 872 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.932628E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.188712E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.186201E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.191325E-03 ( 0.299998E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 869 pathlength=238.670572 k =< 0.909 0.091 0.636> . =< 1.326 0.121 0.494> orbital energies: 0.3589477E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409051E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162951E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604613E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873821E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020251E+01 ( 27.763eV) 0.9249458E+00 ( 25.169eV) 0.8532626E+00 ( 23.219eV) 0.7952136E+00 ( 21.639eV) 0.3834222E+00 ( 10.434eV) 0.3191839E+00 ( 8.686eV) 0.1368758E+00 ( 3.725eV) -0.1390690E+00 ( -3.784eV) Brillouin zone point: 870 pathlength=240.207080 k =< 0.000 0.182 0.636> . =< -0.140 0.242 0.938> orbital energies: 0.3512992E+01 ( 95.594eV) 0.3501145E+01 ( 95.272eV) 0.3491814E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088975E+01 ( 84.056eV) 0.3065541E+01 ( 83.418eV) 0.3060674E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752219E+01 ( 74.892eV) 0.2613007E+01 ( 71.104eV) 0.2609576E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489568E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075502E+01 ( 29.266eV) 0.9371561E+00 ( 25.502eV) 0.8816753E+00 ( 23.992eV) 0.7926108E+00 ( 21.568eV) 0.3761600E+00 ( 10.236eV) 0.2787542E+00 ( 7.585eV) 0.8034537E-01 ( 2.186eV) -0.8864145E-01 ( -2.412eV) Brillouin zone point: 871 pathlength=240.355159 k =< 0.091 0.182 0.636> . =< 0.000 0.242 0.888> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722517E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491640E+01 ( 67.802eV) 0.2337966E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959544E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467209E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069423E+01 ( 29.101eV) 0.9344025E+00 ( 25.427eV) 0.8462998E+00 ( 23.029eV) 0.8075129E+00 ( 21.974eV) 0.3620734E+00 ( 9.853eV) 0.3172403E+00 ( 8.633eV) 0.4676048E-01 ( 1.272eV) -0.7431424E-01 ( -2.022eV) Brillouin zone point: 872 pathlength=240.503238 k =< 0.182 0.182 0.636> . =< 0.140 0.242 0.839> orbital energies: 0.3498625E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3432999E+01 ( 93.417eV) 0.3180030E+01 ( 86.534eV) 0.3124414E+01 ( 85.020eV) 0.3110199E+01 ( 84.633eV) 0.3038679E+01 ( 82.687eV) 0.2858202E+01 ( 77.776eV) 0.2837327E+01 ( 77.208eV) 0.2734083E+01 ( 74.399eV) 0.2610930E+01 ( 71.048eV) 0.2561142E+01 ( 69.693eV) 0.2549932E+01 ( 69.388eV) 0.2415389E+01 ( 65.727eV) 0.2400877E+01 ( 65.332eV) 0.2139378E+01 ( 58.216eV) 0.1991590E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575426E+01 ( 42.870eV) 0.1456062E+01 ( 39.622eV) 0.1416288E+01 ( 38.539eV) 0.1231786E+01 ( 33.519eV) 0.1056504E+01 ( 28.749eV) 0.9415060E+00 ( 25.620eV) 0.9075082E+00 ( 24.695eV) 0.7715000E+00 ( 20.994eV) 0.3541675E+00 ( 9.637eV) 0.2936358E+00 ( 7.990eV) 0.3498695E-01 ( 0.952eV) -0.5226563E-01 ( -1.422eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 873 == == Optimizing Brillouin Zone Point: 874 == == Optimizing Brillouin Zone Point: 875 == == Optimizing Brillouin Zone Point: 876 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.181519E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.978573E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.968297E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.896745E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 873 pathlength=240.651317 k =< 0.273 0.182 0.636> . =< 0.279 0.242 0.790> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028283E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811388E+01 ( 76.502eV) 0.2748936E+01 ( 74.803eV) 0.2597778E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322633E+01 ( 63.203eV) 0.2091623E+01 ( 56.916eV) 0.2056483E+01 ( 55.960eV) 0.1945943E+01 ( 52.952eV) 0.1638830E+01 ( 44.595eV) 0.1476280E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008728E+01 ( 27.449eV) 0.8936559E+00 ( 24.318eV) 0.7933565E+00 ( 21.588eV) 0.3232430E+00 ( 8.796eV) 0.2409948E+00 ( 6.558eV) 0.5429500E-01 ( 1.477eV) -0.3281675E-01 ( -0.893eV) Brillouin zone point: 874 pathlength=240.799396 k =< 0.364 0.182 0.636> . =< 0.419 0.242 0.740> orbital energies: 0.3571732E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521492E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752347E+00 ( 26.538eV) 0.8851534E+00 ( 24.086eV) 0.8412940E+00 ( 22.893eV) 0.2675884E+00 ( 7.282eV) 0.1959005E+00 ( 5.331eV) 0.9417883E-01 ( 2.563eV) -0.1472808E-01 ( -0.401eV) Brillouin zone point: 875 pathlength=240.947475 k =< 0.455 0.182 0.636> . =< 0.558 0.242 0.691> orbital energies: 0.3729587E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299166E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658176E+01 ( 72.333eV) 0.2570173E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228005E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938072E+00 ( 27.043eV) 0.8451258E+00 ( 22.997eV) 0.8211530E+00 ( 22.345eV) 0.2231034E+00 ( 6.071eV) 0.1984511E+00 ( 5.400eV) 0.9540564E-01 ( 2.596eV) 0.1101601E-01 ( 0.300eV) Brillouin zone point: 876 pathlength=241.095555 k =< 0.545 0.182 0.636> . =< 0.698 0.242 0.642> orbital energies: 0.3608527E+01 ( 98.194eV) 0.3590251E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161278E+01 ( 86.023eV) 0.3071917E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896518E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643991E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179771E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586115E+01 ( 43.161eV) 0.1369942E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065319E+01 ( 28.989eV) 0.8217698E+00 ( 22.362eV) 0.7403268E+00 ( 20.145eV) 0.2591352E+00 ( 7.051eV) 0.1899593E+00 ( 5.169eV) 0.5370429E-01 ( 1.461eV) 0.4040592E-01 ( 1.100eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 877 == == Optimizing Brillouin Zone Point: 878 == == Optimizing Brillouin Zone Point: 879 == == Optimizing Brillouin Zone Point: 880 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.734580E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.710063E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.763849E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.844608E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 877 pathlength=241.243634 k =< 0.636 0.182 0.636> . =< 0.838 0.242 0.592> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023412E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707047E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472223E+01 ( 67.273eV) 0.2337998E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177798E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930313E+01 ( 52.527eV) 0.1773472E+01 ( 48.259eV) 0.1555961E+01 ( 42.340eV) 0.1398300E+01 ( 38.050eV) 0.1274071E+01 ( 34.670eV) 0.1094849E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231267E+00 ( 22.399eV) 0.7034938E+00 ( 19.143eV) 0.2883832E+00 ( 7.847eV) 0.1926473E+00 ( 5.242eV) 0.9013952E-01 ( 2.453eV) -0.5302495E-02 ( -0.144eV) Brillouin zone point: 878 pathlength=241.391713 k =< 0.727 0.182 0.636> . =< 0.977 0.242 0.543> orbital energies: 0.3617065E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018833E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549400E+01 ( 69.373eV) 0.2425679E+01 ( 66.007eV) 0.2414363E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716564E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007655E+01 ( 27.420eV) 0.8416470E+00 ( 22.903eV) 0.7424675E+00 ( 20.204eV) 0.2744101E+00 ( 7.467eV) 0.2176666E+00 ( 5.923eV) 0.1299351E+00 ( 3.536eV) -0.4717946E-01 ( -1.284eV) Brillouin zone point: 879 pathlength=241.539792 k =< 0.818 0.182 0.636> . =< 1.117 0.242 0.494> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011254E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446799E+01 ( 66.581eV) 0.2443521E+01 ( 66.492eV) 0.2212078E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033668E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397995E+00 ( 25.573eV) 0.8715496E+00 ( 23.716eV) 0.8119942E+00 ( 22.096eV) 0.2959255E+00 ( 8.053eV) 0.2107918E+00 ( 5.736eV) 0.1568708E+00 ( 4.269eV) -0.7583357E-01 ( -2.064eV) Brillouin zone point: 880 pathlength=241.687871 k =< 0.909 0.182 0.636> . =< 1.256 0.242 0.444> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507685E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696932E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180852E+01 ( 59.344eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922792E+00 ( 27.002eV) 0.8635406E+00 ( 23.498eV) 0.8170787E+00 ( 22.234eV) 0.3490099E+00 ( 9.497eV) 0.2317174E+00 ( 6.305eV) 0.1265177E+00 ( 3.443eV) -0.8968495E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 881 == == Optimizing Brillouin Zone Point: 882 == == Optimizing Brillouin Zone Point: 883 == == Optimizing Brillouin Zone Point: 884 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.193547E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.179838E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.185161E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.176466E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 5.27258938596465 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 881 pathlength=243.224379 k =< 0.000 0.273 0.636> . =< -0.209 0.363 0.888> orbital energies: 0.3591151E+01 ( 97.721eV) 0.3453031E+01 ( 93.962eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082293E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915509E+01 ( 79.336eV) 0.2908784E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539357E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050832E+01 ( 28.595eV) 0.1020502E+01 ( 27.769eV) 0.9575233E+00 ( 26.056eV) 0.7551912E+00 ( 20.550eV) 0.3395169E+00 ( 9.239eV) 0.1928173E+00 ( 5.247eV) 0.8371262E-01 ( 2.278eV) -0.3527193E-01 ( -0.960eV) Brillouin zone point: 882 pathlength=243.372458 k =< 0.091 0.273 0.636> . =< -0.070 0.363 0.839> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998328E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597776E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091618E+01 ( 56.916eV) 0.2056487E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396719E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936550E+00 ( 24.318eV) 0.7933570E+00 ( 21.589eV) 0.3232393E+00 ( 8.796eV) 0.2409976E+00 ( 6.558eV) 0.5429495E-01 ( 1.477eV) -0.3281645E-01 ( -0.893eV) Brillouin zone point: 883 pathlength=243.520537 k =< 0.182 0.273 0.636> . =< 0.070 0.363 0.790> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130430E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748942E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451174E+01 ( 66.700eV) 0.2322633E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056482E+01 ( 55.960eV) 0.1945940E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008726E+01 ( 27.449eV) 0.8936562E+00 ( 24.318eV) 0.7933563E+00 ( 21.588eV) 0.3232430E+00 ( 8.796eV) 0.2409946E+00 ( 6.558eV) 0.5429501E-01 ( 1.477eV) -0.3281676E-01 ( -0.893eV) Brillouin zone point: 884 pathlength=243.668616 k =< 0.273 0.273 0.636> . =< 0.209 0.363 0.740> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396533E+01 ( 92.425eV) 0.3227366E+01 ( 87.822eV) 0.3082292E+01 ( 83.874eV) 0.3073874E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908784E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620437E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497001E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275128E+01 ( 61.910eV) 0.2133810E+01 ( 58.064eV) 0.2000989E+01 ( 54.450eV) 0.1997057E+01 ( 54.343eV) 0.1720839E+01 ( 46.827eV) 0.1437943E+01 ( 39.129eV) 0.1377425E+01 ( 37.482eV) 0.1150590E+01 ( 31.309eV) 0.1050827E+01 ( 28.595eV) 0.1020495E+01 ( 27.769eV) 0.9575315E+00 ( 26.056eV) 0.7551909E+00 ( 20.550eV) 0.3395226E+00 ( 9.239eV) 0.1928139E+00 ( 5.247eV) 0.8371294E-01 ( 2.278eV) -0.3527242E-01 ( -0.960eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 885 == == Optimizing Brillouin Zone Point: 886 == == Optimizing Brillouin Zone Point: 887 == == Optimizing Brillouin Zone Point: 888 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.881970E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.861603E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.957816E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.827048E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 885 pathlength=243.816695 k =< 0.364 0.273 0.636> . =< 0.349 0.363 0.691> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999581E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800710E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528048E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214779E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044974E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350439E+00 ( 25.444eV) 0.7872028E+00 ( 21.421eV) 0.3123988E+00 ( 8.501eV) 0.1646355E+00 ( 4.480eV) 0.1132921E+00 ( 3.083eV) -0.3024884E-01 ( -0.823eV) Brillouin zone point: 886 pathlength=243.964774 k =< 0.455 0.273 0.636> . =< 0.489 0.363 0.642> orbital energies: 0.3571728E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334772E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542465E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752317E+00 ( 26.538eV) 0.8851537E+00 ( 24.086eV) 0.8412966E+00 ( 22.893eV) 0.2675895E+00 ( 7.282eV) 0.1959033E+00 ( 5.331eV) 0.9417551E-01 ( 2.563eV) -0.1472791E-01 ( -0.401eV) Brillouin zone point: 887 pathlength=244.112854 k =< 0.545 0.273 0.636> . =< 0.628 0.363 0.592> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243410E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024121E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889869E+00 ( 26.912eV) 0.9376005E+00 ( 25.514eV) 0.7623240E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755548E+00 ( 4.777eV) 0.7781343E-01 ( 2.117eV) 0.6234206E-02 ( 0.170eV) Brillouin zone point: 888 pathlength=244.260933 k =< 0.636 0.273 0.636> . =< 0.768 0.363 0.543> orbital energies: 0.3642689E+01 ( 99.123eV) 0.3450411E+01 ( 93.891eV) 0.3419967E+01 ( 93.063eV) 0.3317862E+01 ( 90.284eV) 0.3087153E+01 ( 84.006eV) 0.3083981E+01 ( 83.920eV) 0.2970689E+01 ( 80.837eV) 0.2897580E+01 ( 78.848eV) 0.2664782E+01 ( 72.513eV) 0.2652397E+01 ( 72.176eV) 0.2598643E+01 ( 70.713eV) 0.2447414E+01 ( 66.598eV) 0.2436234E+01 ( 66.294eV) 0.2313800E+01 ( 62.962eV) 0.2276011E+01 ( 61.934eV) 0.2213728E+01 ( 60.239eV) 0.2044342E+01 ( 55.630eV) 0.1988767E+01 ( 54.118eV) 0.1782752E+01 ( 48.512eV) 0.1447326E+01 ( 39.384eV) 0.1425371E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083770E+01 ( 29.491eV) 0.1026486E+01 ( 27.932eV) 0.9362829E+00 ( 25.478eV) 0.7241047E+00 ( 19.704eV) 0.3081960E+00 ( 8.387eV) 0.1499888E+00 ( 4.081eV) 0.7689495E-01 ( 2.092eV) 0.1670504E-01 ( 0.455eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 889 == == Optimizing Brillouin Zone Point: 890 == == Optimizing Brillouin Zone Point: 891 == == Optimizing Brillouin Zone Point: 892 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.842991E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.798294E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.755681E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.180941E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 889 pathlength=244.409012 k =< 0.727 0.273 0.636> . =< 0.907 0.363 0.494> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024123E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767884E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418596E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267175E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889840E+00 ( 26.912eV) 0.9376001E+00 ( 25.514eV) 0.7623230E+00 ( 20.744eV) 0.2854247E+00 ( 7.767eV) 0.1755513E+00 ( 4.777eV) 0.7781672E-01 ( 2.118eV) 0.6233484E-02 ( 0.170eV) Brillouin zone point: 890 pathlength=244.557091 k =< 0.818 0.273 0.636> . =< 1.047 0.363 0.444> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108925E+01 ( 84.599eV) 0.3073814E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521490E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367857E+01 ( 37.222eV) 0.1205373E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752319E+00 ( 26.538eV) 0.8851519E+00 ( 24.086eV) 0.8412945E+00 ( 22.893eV) 0.2675867E+00 ( 7.281eV) 0.1959016E+00 ( 5.331eV) 0.9417882E-01 ( 2.563eV) -0.1472741E-01 ( -0.401eV) Brillouin zone point: 891 pathlength=244.705170 k =< 0.909 0.273 0.636> . =< 1.187 0.363 0.395> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522804E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186629E+01 ( 86.713eV) 0.3074252E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894858E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455171E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176589E+01 ( 59.228eV) 0.2044969E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350374E+00 ( 25.444eV) 0.7872020E+00 ( 21.421eV) 0.3123935E+00 ( 8.501eV) 0.1646370E+00 ( 4.480eV) 0.1132932E+00 ( 3.083eV) -0.3024853E-01 ( -0.823eV) Brillouin zone point: 892 pathlength=246.241677 k =< 0.000 0.364 0.636> . =< -0.279 0.484 0.839> orbital energies: 0.3642689E+01 ( 99.123eV) 0.3450405E+01 ( 93.891eV) 0.3419973E+01 ( 93.063eV) 0.3317862E+01 ( 90.284eV) 0.3087135E+01 ( 84.006eV) 0.3083983E+01 ( 83.920eV) 0.2970689E+01 ( 80.837eV) 0.2897576E+01 ( 78.848eV) 0.2664784E+01 ( 72.513eV) 0.2652394E+01 ( 72.176eV) 0.2598646E+01 ( 70.713eV) 0.2447417E+01 ( 66.598eV) 0.2436230E+01 ( 66.294eV) 0.2313806E+01 ( 62.962eV) 0.2276011E+01 ( 61.934eV) 0.2213732E+01 ( 60.239eV) 0.2044343E+01 ( 55.630eV) 0.1988764E+01 ( 54.117eV) 0.1782755E+01 ( 48.512eV) 0.1447326E+01 ( 39.384eV) 0.1425376E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083778E+01 ( 29.491eV) 0.1026476E+01 ( 27.932eV) 0.9362879E+00 ( 25.478eV) 0.7241043E+00 ( 19.704eV) 0.3081905E+00 ( 8.386eV) 0.1499912E+00 ( 4.081eV) 0.7689593E-01 ( 2.092eV) 0.1670509E-01 ( 0.455eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 893 == == Optimizing Brillouin Zone Point: 894 == == Optimizing Brillouin Zone Point: 895 == == Optimizing Brillouin Zone Point: 896 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.176450E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.170726E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.173086E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.880716E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 1.322127525273444E-006 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 893 pathlength=246.389757 k =< 0.091 0.364 0.636> . =< -0.140 0.484 0.790> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243407E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594628E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000244E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889830E+00 ( 26.912eV) 0.9376037E+00 ( 25.514eV) 0.7623225E+00 ( 20.744eV) 0.2854202E+00 ( 7.767eV) 0.1755547E+00 ( 4.777eV) 0.7781657E-01 ( 2.118eV) 0.6233507E-02 ( 0.170eV) Brillouin zone point: 894 pathlength=246.537836 k =< 0.182 0.364 0.636> . =< 0.000 0.484 0.740> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790294E+01 ( 75.928eV) 0.2659157E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521492E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752345E+00 ( 26.538eV) 0.8851535E+00 ( 24.086eV) 0.8412943E+00 ( 22.893eV) 0.2675886E+00 ( 7.282eV) 0.1959002E+00 ( 5.331eV) 0.9417889E-01 ( 2.563eV) -0.1472807E-01 ( -0.401eV) Brillouin zone point: 895 pathlength=246.685915 k =< 0.273 0.364 0.636> . =< 0.140 0.484 0.691> orbital energies: 0.3528463E+01 ( 96.015eV) 0.3522815E+01 ( 95.861eV) 0.3396027E+01 ( 92.411eV) 0.3186631E+01 ( 86.713eV) 0.3074252E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605019E+01 ( 70.887eV) 0.2528048E+01 ( 68.792eV) 0.2455171E+01 ( 66.809eV) 0.2420409E+01 ( 65.863eV) 0.2214780E+01 ( 60.268eV) 0.2176587E+01 ( 59.228eV) 0.2044975E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745741E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350441E+00 ( 25.444eV) 0.7872028E+00 ( 21.421eV) 0.3123987E+00 ( 8.501eV) 0.1646358E+00 ( 4.480eV) 0.1132918E+00 ( 3.083eV) -0.3024897E-01 ( -0.823eV) Brillouin zone point: 896 pathlength=246.833994 k =< 0.364 0.364 0.636> . =< 0.279 0.484 0.642> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396531E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082293E+01 ( 83.874eV) 0.3073875E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778648E+01 ( 75.611eV) 0.2727715E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497004E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275133E+01 ( 61.910eV) 0.2133806E+01 ( 58.064eV) 0.2000993E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437941E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150582E+01 ( 31.309eV) 0.1050825E+01 ( 28.595eV) 0.1020502E+01 ( 27.770eV) 0.9575316E+00 ( 26.056eV) 0.7551919E+00 ( 20.550eV) 0.3395226E+00 ( 9.239eV) 0.1928182E+00 ( 5.247eV) 0.8370922E-01 ( 2.278eV) -0.3527227E-01 ( -0.960eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 897 == == Optimizing Brillouin Zone Point: 898 == == Optimizing Brillouin Zone Point: 899 == == Optimizing Brillouin Zone Point: 900 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.880431E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.791186E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.997838E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.882192E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 897 pathlength=246.982073 k =< 0.455 0.364 0.636> . =< 0.419 0.484 0.592> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323806E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597780E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056484E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396713E+01 ( 38.007eV) 0.1176188E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936579E+00 ( 24.318eV) 0.7933585E+00 ( 21.589eV) 0.3232434E+00 ( 8.796eV) 0.2409995E+00 ( 6.558eV) 0.5429123E-01 ( 1.477eV) -0.3281615E-01 ( -0.893eV) Brillouin zone point: 898 pathlength=247.130152 k =< 0.545 0.364 0.636> . =< 0.558 0.484 0.543> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130433E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523835E+01 ( 68.678eV) 0.2480992E+01 ( 67.512eV) 0.2451174E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056484E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396713E+01 ( 38.007eV) 0.1176188E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936581E+00 ( 24.318eV) 0.7933585E+00 ( 21.589eV) 0.3232435E+00 ( 8.796eV) 0.2409995E+00 ( 6.558eV) 0.5429043E-01 ( 1.477eV) -0.3281569E-01 ( -0.893eV) Brillouin zone point: 899 pathlength=247.278232 k =< 0.636 0.364 0.636> . =< 0.698 0.484 0.494> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396531E+01 ( 92.425eV) 0.3227369E+01 ( 87.822eV) 0.3082295E+01 ( 83.874eV) 0.3073874E+01 ( 83.645eV) 0.2915506E+01 ( 79.336eV) 0.2908782E+01 ( 79.153eV) 0.2778648E+01 ( 75.611eV) 0.2727715E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497004E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275133E+01 ( 61.910eV) 0.2133806E+01 ( 58.064eV) 0.2000992E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437941E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150582E+01 ( 31.309eV) 0.1050825E+01 ( 28.595eV) 0.1020503E+01 ( 27.770eV) 0.9575320E+00 ( 26.056eV) 0.7551917E+00 ( 20.550eV) 0.3395227E+00 ( 9.239eV) 0.1928181E+00 ( 5.247eV) 0.8370931E-01 ( 2.278eV) -0.3527231E-01 ( -0.960eV) Brillouin zone point: 900 pathlength=247.426311 k =< 0.727 0.364 0.636> . =< 0.838 0.484 0.444> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800710E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528048E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214779E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044974E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350443E+00 ( 25.444eV) 0.7872028E+00 ( 21.421eV) 0.3123990E+00 ( 8.501eV) 0.1646353E+00 ( 4.480eV) 0.1132923E+00 ( 3.083eV) -0.3024888E-01 ( -0.823eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 901 == == Optimizing Brillouin Zone Point: 902 == == Optimizing Brillouin Zone Point: 903 == == Optimizing Brillouin Zone Point: 904 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.861826E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.958112E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.178447E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.179420E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 901 pathlength=247.574390 k =< 0.818 0.364 0.636> . =< 0.977 0.484 0.395> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158720E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752342E+00 ( 26.538eV) 0.8851535E+00 ( 24.086eV) 0.8412944E+00 ( 22.893eV) 0.2675887E+00 ( 7.282eV) 0.1959001E+00 ( 5.331eV) 0.9417895E-01 ( 2.563eV) -0.1472812E-01 ( -0.401eV) Brillouin zone point: 902 pathlength=247.722469 k =< 0.909 0.364 0.636> . =< 1.117 0.484 0.346> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482509E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594628E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215563E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000244E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889831E+00 ( 26.912eV) 0.9376045E+00 ( 25.514eV) 0.7623227E+00 ( 20.744eV) 0.2854200E+00 ( 7.767eV) 0.1755547E+00 ( 4.777eV) 0.7781674E-01 ( 2.118eV) 0.6233809E-02 ( 0.170eV) Brillouin zone point: 903 pathlength=249.258976 k =< 0.000 0.455 0.636> . =< -0.349 0.605 0.790> orbital energies: 0.3586200E+01 ( 97.586eV) 0.3563512E+01 ( 96.969eV) 0.3527417E+01 ( 95.987eV) 0.3347063E+01 ( 91.079eV) 0.3233144E+01 ( 87.979eV) 0.3082596E+01 ( 83.882eV) 0.3023412E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553189E+01 ( 69.476eV) 0.2537528E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2338000E+01 ( 63.621eV) 0.2297633E+01 ( 62.522eV) 0.2264657E+01 ( 61.625eV) 0.2177797E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930311E+01 ( 52.527eV) 0.1773475E+01 ( 48.259eV) 0.1555958E+01 ( 42.340eV) 0.1398302E+01 ( 38.050eV) 0.1274068E+01 ( 34.669eV) 0.1094861E+01 ( 29.793eV) 0.1071174E+01 ( 29.148eV) 0.8231298E+00 ( 22.399eV) 0.7034937E+00 ( 19.143eV) 0.2883778E+00 ( 7.847eV) 0.1926519E+00 ( 5.242eV) 0.9013919E-01 ( 2.453eV) -0.5302234E-02 ( -0.144eV) Brillouin zone point: 904 pathlength=249.407055 k =< 0.091 0.455 0.636> . =< -0.209 0.605 0.740> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590253E+01 ( 97.697eV) 0.3500878E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024925E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217731E+00 ( 22.362eV) 0.7403254E+00 ( 20.145eV) 0.2591304E+00 ( 7.051eV) 0.1899630E+00 ( 5.169eV) 0.5370506E-01 ( 1.461eV) 0.4040533E-01 ( 1.099eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 905 == == Optimizing Brillouin Zone Point: 906 == == Optimizing Brillouin Zone Point: 907 == == Optimizing Brillouin Zone Point: 908 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.180361E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.183606E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.766672E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.852466E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 905 pathlength=249.555135 k =< 0.182 0.455 0.636> . =< -0.070 0.605 0.691> orbital energies: 0.3729588E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570173E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388401E+01 ( 64.992eV) 0.2317667E+01 ( 63.067eV) 0.2228006E+01 ( 60.628eV) 0.2140047E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680530E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339139E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938073E+00 ( 27.043eV) 0.8451258E+00 ( 22.997eV) 0.8211529E+00 ( 22.345eV) 0.2231053E+00 ( 6.071eV) 0.1984492E+00 ( 5.400eV) 0.9540585E-01 ( 2.596eV) 0.1101542E-01 ( 0.300eV) Brillouin zone point: 906 pathlength=249.703214 k =< 0.273 0.455 0.636> . =< 0.070 0.605 0.642> orbital energies: 0.3571728E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334772E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992290E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659157E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521490E+01 ( 68.614eV) 0.2459397E+01 ( 66.924eV) 0.2377613E+01 ( 64.699eV) 0.2253000E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995672E+01 ( 54.305eV) 0.1692627E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752321E+00 ( 26.538eV) 0.8851537E+00 ( 24.086eV) 0.8412965E+00 ( 22.893eV) 0.2675894E+00 ( 7.282eV) 0.1959036E+00 ( 5.331eV) 0.9417545E-01 ( 2.563eV) -0.1472791E-01 ( -0.401eV) Brillouin zone point: 907 pathlength=249.851293 k =< 0.364 0.455 0.636> . =< 0.209 0.605 0.592> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323806E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130433E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523835E+01 ( 68.678eV) 0.2480991E+01 ( 67.512eV) 0.2451174E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091618E+01 ( 56.916eV) 0.2056487E+01 ( 55.960eV) 0.1945940E+01 ( 52.952eV) 0.1638826E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396713E+01 ( 38.007eV) 0.1176188E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936573E+00 ( 24.318eV) 0.7933591E+00 ( 21.589eV) 0.3232423E+00 ( 8.796eV) 0.2410006E+00 ( 6.558eV) 0.5429108E-01 ( 1.477eV) -0.3281630E-01 ( -0.893eV) Brillouin zone point: 908 pathlength=249.999372 k =< 0.455 0.455 0.636> . =< 0.349 0.605 0.543> orbital energies: 0.3498626E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433004E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124415E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038679E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837325E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610931E+01 ( 71.048eV) 0.2561143E+01 ( 69.693eV) 0.2549938E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400875E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991592E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456061E+01 ( 39.622eV) 0.1416281E+01 ( 38.539eV) 0.1231774E+01 ( 33.519eV) 0.1056500E+01 ( 28.749eV) 0.9415122E+00 ( 25.620eV) 0.9075084E+00 ( 24.695eV) 0.7715030E+00 ( 20.994eV) 0.3541674E+00 ( 9.637eV) 0.2936417E+00 ( 7.990eV) 0.3498320E-01 ( 0.952eV) -0.5226555E-01 ( -1.422eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 909 == == Optimizing Brillouin Zone Point: 910 == == Optimizing Brillouin Zone Point: 911 == == Optimizing Brillouin Zone Point: 912 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.832105E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.825995E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.109474E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.989767E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 909 pathlength=250.147451 k =< 0.545 0.455 0.636> . =< 0.489 0.605 0.494> orbital energies: 0.3599390E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426225E+01 ( 93.233eV) 0.3244286E+01 ( 88.282eV) 0.3178479E+01 ( 86.492eV) 0.3084745E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597943E+01 ( 70.694eV) 0.2547349E+01 ( 69.317eV) 0.2491645E+01 ( 67.802eV) 0.2337964E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467206E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069418E+01 ( 29.101eV) 0.9344068E+00 ( 25.427eV) 0.8463005E+00 ( 23.029eV) 0.8075176E+00 ( 21.974eV) 0.3620767E+00 ( 9.853eV) 0.3172436E+00 ( 8.633eV) 0.4675742E-01 ( 1.272eV) -0.7431434E-01 ( -2.022eV) Brillouin zone point: 910 pathlength=250.295530 k =< 0.636 0.455 0.636> . =< 0.628 0.605 0.444> orbital energies: 0.3512994E+01 ( 95.594eV) 0.3501141E+01 ( 95.272eV) 0.3491820E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065541E+01 ( 83.418eV) 0.3060671E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776222E+01 ( 75.545eV) 0.2752219E+01 ( 74.892eV) 0.2613014E+01 ( 71.104eV) 0.2609576E+01 ( 71.011eV) 0.2571451E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971564E+01 ( 53.649eV) 0.1934397E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433194E+01 ( 39.000eV) 0.1349867E+01 ( 36.732eV) 0.1226030E+01 ( 33.362eV) 0.1075494E+01 ( 29.266eV) 0.9371570E+00 ( 25.502eV) 0.8816823E+00 ( 23.992eV) 0.7926120E+00 ( 21.568eV) 0.3761659E+00 ( 10.236eV) 0.2787553E+00 ( 7.585eV) 0.8034231E-01 ( 2.186eV) -0.8864184E-01 ( -2.412eV) Brillouin zone point: 911 pathlength=250.443610 k =< 0.727 0.455 0.636> . =< 0.768 0.605 0.395> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424594E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006082E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839168E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180852E+01 ( 59.344eV) 0.2093090E+01 ( 56.956eV) 0.2011035E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214796E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922787E+00 ( 27.001eV) 0.8635450E+00 ( 23.498eV) 0.8170813E+00 ( 22.234eV) 0.3490165E+00 ( 9.497eV) 0.2317167E+00 ( 6.305eV) 0.1265148E+00 ( 3.443eV) -0.8968537E-01 ( -2.440eV) Brillouin zone point: 912 pathlength=250.591689 k =< 0.818 0.455 0.636> . =< 0.907 0.605 0.346> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443523E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058019E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914599E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344931E+01 ( 36.598eV) 0.1252882E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398014E+00 ( 25.574eV) 0.8715474E+00 ( 23.716eV) 0.8119982E+00 ( 22.096eV) 0.2959311E+00 ( 8.053eV) 0.2107896E+00 ( 5.736eV) 0.1568692E+00 ( 4.269eV) -0.7583424E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 913 == == Optimizing Brillouin Zone Point: 914 == == Optimizing Brillouin Zone Point: 915 == == Optimizing Brillouin Zone Point: 916 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.101444E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.177137E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.181302E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.193062E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 913 pathlength=250.739768 k =< 0.909 0.455 0.636> . =< 1.047 0.605 0.296> orbital energies: 0.3617064E+01 ( 98.426eV) 0.3596430E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178052E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255774E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594035E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007657E+01 ( 27.420eV) 0.8416485E+00 ( 22.903eV) 0.7424682E+00 ( 20.204eV) 0.2744060E+00 ( 7.467eV) 0.2176706E+00 ( 5.923eV) 0.1299353E+00 ( 3.536eV) -0.4717999E-01 ( -1.284eV) Brillouin zone point: 914 pathlength=252.276275 k =< 0.000 0.545 0.636> . =< -0.419 0.725 0.740> orbital energies: 0.3737753E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444533E+01 ( 93.731eV) 0.3325944E+01 ( 90.504eV) 0.3257086E+01 ( 88.631eV) 0.3145359E+01 ( 85.590eV) 0.3051248E+01 ( 83.029eV) 0.2943290E+01 ( 80.092eV) 0.2742804E+01 ( 74.636eV) 0.2628596E+01 ( 71.528eV) 0.2617365E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289509E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175464E+01 ( 59.198eV) 0.2102446E+01 ( 57.211eV) 0.2031291E+01 ( 55.275eV) 0.1846874E+01 ( 50.256eV) 0.1764983E+01 ( 48.028eV) 0.1675743E+01 ( 45.600eV) 0.1374701E+01 ( 37.408eV) 0.1337235E+01 ( 36.388eV) 0.1088072E+01 ( 29.608eV) 0.1083636E+01 ( 29.487eV) 0.7562001E+00 ( 20.577eV) 0.6816303E+00 ( 18.548eV) 0.2826425E+00 ( 7.691eV) 0.2540897E+00 ( 6.914eV) 0.1433304E+00 ( 3.900eV) -0.6593182E-01 ( -1.794eV) Brillouin zone point: 915 pathlength=252.424354 k =< 0.091 0.545 0.636> . =< -0.279 0.725 0.691> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588317E+01 ( 97.644eV) 0.3572566E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192742E+01 ( 86.880eV) 0.3158229E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398187E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329052E+01 ( 63.377eV) 0.2235556E+01 ( 60.833eV) 0.2101339E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350751E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464881E+00 ( 20.313eV) 0.7152407E+00 ( 19.463eV) 0.2509480E+00 ( 6.829eV) 0.2453242E+00 ( 6.676eV) 0.9129923E-01 ( 2.484eV) -0.1259673E-01 ( -0.343eV) Brillouin zone point: 916 pathlength=252.572434 k =< 0.182 0.545 0.636> . =< -0.140 0.725 0.642> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161278E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896518E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643991E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179771E+01 ( 59.315eV) 0.2110433E+01 ( 57.428eV) 0.2024929E+01 ( 55.102eV) 0.1729190E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369943E+01 ( 37.278eV) 0.1280754E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065319E+01 ( 28.989eV) 0.8217702E+00 ( 22.362eV) 0.7403266E+00 ( 20.145eV) 0.2591351E+00 ( 7.051eV) 0.1899595E+00 ( 5.169eV) 0.5370464E-01 ( 1.461eV) 0.4040561E-01 ( 1.100eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 917 == == Optimizing Brillouin Zone Point: 918 == == Optimizing Brillouin Zone Point: 919 == == Optimizing Brillouin Zone Point: 920 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.208523E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.859452E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.754169E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.734122E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 917 pathlength=252.720513 k =< 0.273 0.545 0.636> . =< 0.000 0.725 0.592> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434970E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084024E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024120E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512834E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889868E+00 ( 26.912eV) 0.9376000E+00 ( 25.514eV) 0.7623236E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755550E+00 ( 4.777eV) 0.7781327E-01 ( 2.117eV) 0.6233807E-02 ( 0.170eV) Brillouin zone point: 918 pathlength=252.868592 k =< 0.364 0.545 0.636> . =< 0.140 0.725 0.543> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287764E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841089E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322635E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056484E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476276E+01 ( 40.172eV) 0.1396712E+01 ( 38.007eV) 0.1176188E+01 ( 32.006eV) 0.1051388E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936584E+00 ( 24.318eV) 0.7933581E+00 ( 21.589eV) 0.3232432E+00 ( 8.796eV) 0.2409997E+00 ( 6.558eV) 0.5429072E-01 ( 1.477eV) -0.3281581E-01 ( -0.893eV) Brillouin zone point: 919 pathlength=253.016671 k =< 0.455 0.545 0.636> . =< 0.279 0.725 0.494> orbital energies: 0.3599389E+01 ( 97.945eV) 0.3452676E+01 ( 93.953eV) 0.3426224E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178479E+01 ( 86.492eV) 0.3084746E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825059E+01 ( 76.874eV) 0.2722516E+01 ( 74.084eV) 0.2643982E+01 ( 71.947eV) 0.2597943E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491644E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959546E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467206E+01 ( 39.925eV) 0.1397264E+01 ( 38.022eV) 0.1243137E+01 ( 33.828eV) 0.1069417E+01 ( 29.101eV) 0.9344071E+00 ( 25.427eV) 0.8463003E+00 ( 23.029eV) 0.8075173E+00 ( 21.974eV) 0.3620765E+00 ( 9.853eV) 0.3172440E+00 ( 8.633eV) 0.4675713E-01 ( 1.272eV) -0.7431461E-01 ( -2.022eV) Brillouin zone point: 920 pathlength=253.164750 k =< 0.545 0.545 0.636> . =< 0.419 0.725 0.444> orbital energies: 0.3622201E+01 ( 98.566eV) 0.3583381E+01 ( 97.510eV) 0.3354175E+01 ( 91.272eV) 0.3274789E+01 ( 89.112eV) 0.3270775E+01 ( 89.003eV) 0.3168273E+01 ( 86.214eV) 0.3148342E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790185E+01 ( 75.925eV) 0.2764689E+01 ( 75.232eV) 0.2670772E+01 ( 72.676eV) 0.2667022E+01 ( 72.574eV) 0.2567542E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303671E+01 ( 62.687eV) 0.2165196E+01 ( 58.918eV) 0.1918695E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490997E+01 ( 40.572eV) 0.1471137E+01 ( 40.032eV) 0.1389085E+01 ( 37.799eV) 0.1289449E+01 ( 35.088eV) 0.1072875E+01 ( 29.195eV) 0.8684492E+00 ( 23.632eV) 0.8518543E+00 ( 23.180eV) 0.7963982E+00 ( 21.671eV) 0.3800006E+00 ( 10.340eV) 0.3784864E+00 ( 10.299eV) 0.6086254E-01 ( 1.656eV) -0.1093576E+00 ( -2.976eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 921 == == Optimizing Brillouin Zone Point: 922 == == Optimizing Brillouin Zone Point: 923 == == Optimizing Brillouin Zone Point: 924 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.743602E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.870920E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.985644E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.104902E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 921 pathlength=253.312829 k =< 0.636 0.545 0.636> . =< 0.558 0.725 0.395> orbital energies: 0.3614642E+01 ( 98.360eV) 0.3571515E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303934E+01 ( 89.905eV) 0.3300778E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150897E+01 ( 85.741eV) 0.2956158E+01 ( 80.442eV) 0.2870297E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666789E+01 ( 72.568eV) 0.2652160E+01 ( 72.170eV) 0.2535550E+01 ( 68.996eV) 0.2395658E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853085E+01 ( 50.425eV) 0.1523986E+01 ( 41.470eV) 0.1422439E+01 ( 38.707eV) 0.1357281E+01 ( 36.934eV) 0.1287876E+01 ( 35.045eV) 0.1076809E+01 ( 29.302eV) 0.8640071E+00 ( 23.511eV) 0.8255605E+00 ( 22.465eV) 0.8210945E+00 ( 22.343eV) 0.4053744E+00 ( 11.031eV) 0.3603822E+00 ( 9.807eV) 0.9232347E-01 ( 2.512eV) -0.1317531E+00 ( -3.585eV) Brillouin zone point: 922 pathlength=253.460909 k =< 0.727 0.545 0.636> . =< 0.698 0.725 0.346> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068586E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330753E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020244E+01 ( 27.762eV) 0.9249477E+00 ( 25.169eV) 0.8532659E+00 ( 23.219eV) 0.7952164E+00 ( 21.639eV) 0.3834298E+00 ( 10.434eV) 0.3191838E+00 ( 8.686eV) 0.1368719E+00 ( 3.725eV) -0.1390698E+00 ( -3.784eV) Brillouin zone point: 923 pathlength=253.608988 k =< 0.818 0.545 0.636> . =< 0.838 0.725 0.296> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972850E+01 ( 80.896eV) 0.2958105E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357480E+00 ( 25.463eV) 0.8928280E+00 ( 24.295eV) 0.7510079E+00 ( 20.436eV) 0.3331648E+00 ( 9.066eV) 0.2762784E+00 ( 7.518eV) 0.1847533E+00 ( 5.027eV) -0.1304451E+00 ( -3.550eV) Brillouin zone point: 924 pathlength=253.757067 k =< 0.909 0.545 0.636> . =< 0.977 0.725 0.247> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587428E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3024000E+01 ( 82.288eV) 0.3011258E+01 ( 81.941eV) 0.2901503E+01 ( 78.955eV) 0.2853520E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347283E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051273E+00 ( 21.909eV) 0.7058417E+00 ( 19.207eV) 0.2885918E+00 ( 7.853eV) 0.2644984E+00 ( 7.197eV) 0.1910704E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 925 == == Optimizing Brillouin Zone Point: 926 == == Optimizing Brillouin Zone Point: 927 == == Optimizing Brillouin Zone Point: 928 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.189087E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.185167E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.198713E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.215943E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 925 pathlength=255.293574 k =< 0.000 0.636 0.636> . =< -0.489 0.846 0.691> orbital energies: 0.3739543E+01 ( 101.759eV) 0.3546361E+01 ( 96.502eV) 0.3409673E+01 ( 92.783eV) 0.3409662E+01 ( 92.782eV) 0.3299654E+01 ( 89.789eV) 0.3020219E+01 ( 82.185eV) 0.3014123E+01 ( 82.019eV) 0.3014115E+01 ( 82.019eV) 0.2780534E+01 ( 75.663eV) 0.2752042E+01 ( 74.887eV) 0.2752035E+01 ( 74.887eV) 0.2658364E+01 ( 72.338eV) 0.2247774E+01 ( 61.166eV) 0.2202831E+01 ( 59.943eV) 0.2022227E+01 ( 55.028eV) 0.2019671E+01 ( 54.958eV) 0.2019652E+01 ( 54.958eV) 0.1792942E+01 ( 48.789eV) 0.1792937E+01 ( 48.789eV) 0.1726949E+01 ( 46.993eV) 0.1382120E+01 ( 37.610eV) 0.1318784E+01 ( 35.886eV) 0.1059090E+01 ( 28.820eV) 0.1059079E+01 ( 28.819eV) 0.7670266E+00 ( 20.872eV) 0.6603403E+00 ( 17.969eV) 0.2918201E+00 ( 7.941eV) 0.2918149E+00 ( 7.941eV) 0.2014772E+00 ( 5.483eV) -0.1161500E+00 ( -3.161eV) Brillouin zone point: 926 pathlength=255.441653 k =< 0.091 0.636 0.636> . =< -0.349 0.846 0.642> orbital energies: 0.3737752E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444527E+01 ( 93.731eV) 0.3325957E+01 ( 90.505eV) 0.3257080E+01 ( 88.630eV) 0.3145358E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943288E+01 ( 80.092eV) 0.2742798E+01 ( 74.636eV) 0.2628600E+01 ( 71.528eV) 0.2617367E+01 ( 71.223eV) 0.2505736E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228918E+01 ( 60.652eV) 0.2175464E+01 ( 59.198eV) 0.2102446E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846873E+01 ( 50.256eV) 0.1764975E+01 ( 48.028eV) 0.1675744E+01 ( 45.600eV) 0.1374701E+01 ( 37.408eV) 0.1337238E+01 ( 36.388eV) 0.1088058E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561998E+00 ( 20.577eV) 0.6816295E+00 ( 18.548eV) 0.2826477E+00 ( 7.691eV) 0.2540844E+00 ( 6.914eV) 0.1433307E+00 ( 3.900eV) -0.6593173E-01 ( -1.794eV) Brillouin zone point: 927 pathlength=255.589732 k =< 0.182 0.636 0.636> . =< -0.209 0.846 0.592> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023412E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707047E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472223E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177798E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930313E+01 ( 52.527eV) 0.1773472E+01 ( 48.259eV) 0.1555961E+01 ( 42.340eV) 0.1398300E+01 ( 38.050eV) 0.1274071E+01 ( 34.670eV) 0.1094849E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231271E+00 ( 22.399eV) 0.7034936E+00 ( 19.143eV) 0.2883831E+00 ( 7.847eV) 0.1926473E+00 ( 5.242eV) 0.9013972E-01 ( 2.453eV) -0.5302606E-02 ( -0.144eV) Brillouin zone point: 928 pathlength=255.737812 k =< 0.273 0.636 0.636> . =< -0.070 0.846 0.543> orbital energies: 0.3642688E+01 ( 99.123eV) 0.3450411E+01 ( 93.891eV) 0.3419967E+01 ( 93.063eV) 0.3317861E+01 ( 90.284eV) 0.3087151E+01 ( 84.006eV) 0.3083981E+01 ( 83.920eV) 0.2970689E+01 ( 80.837eV) 0.2897581E+01 ( 78.848eV) 0.2664782E+01 ( 72.513eV) 0.2652398E+01 ( 72.176eV) 0.2598645E+01 ( 70.713eV) 0.2447415E+01 ( 66.598eV) 0.2436236E+01 ( 66.294eV) 0.2313801E+01 ( 62.962eV) 0.2276011E+01 ( 61.934eV) 0.2213729E+01 ( 60.239eV) 0.2044342E+01 ( 55.630eV) 0.1988768E+01 ( 54.118eV) 0.1782752E+01 ( 48.512eV) 0.1447326E+01 ( 39.384eV) 0.1425371E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083770E+01 ( 29.491eV) 0.1026486E+01 ( 27.932eV) 0.9362832E+00 ( 25.478eV) 0.7241044E+00 ( 19.704eV) 0.3081959E+00 ( 8.387eV) 0.1499888E+00 ( 4.081eV) 0.7689527E-01 ( 2.092eV) 0.1670480E-01 ( 0.455eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 929 == == Optimizing Brillouin Zone Point: 930 == == Optimizing Brillouin Zone Point: 931 == == Optimizing Brillouin Zone Point: 932 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.836323E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.912886E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.771029E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.603177E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 929 pathlength=255.885891 k =< 0.364 0.636 0.636> . =< 0.070 0.846 0.494> orbital energies: 0.3764739E+01 ( 102.445eV) 0.3591149E+01 ( 97.721eV) 0.3396531E+01 ( 92.425eV) 0.3227369E+01 ( 87.822eV) 0.3082294E+01 ( 83.874eV) 0.3073874E+01 ( 83.645eV) 0.2915506E+01 ( 79.336eV) 0.2908782E+01 ( 79.153eV) 0.2778648E+01 ( 75.611eV) 0.2727715E+01 ( 74.225eV) 0.2620436E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497004E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275133E+01 ( 61.910eV) 0.2133806E+01 ( 58.064eV) 0.2000992E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437941E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150582E+01 ( 31.309eV) 0.1050825E+01 ( 28.595eV) 0.1020503E+01 ( 27.770eV) 0.9575321E+00 ( 26.056eV) 0.7551915E+00 ( 20.550eV) 0.3395226E+00 ( 9.239eV) 0.1928182E+00 ( 5.247eV) 0.8370939E-01 ( 2.278eV) -0.3527237E-01 ( -0.960eV) Brillouin zone point: 930 pathlength=256.033970 k =< 0.455 0.636 0.636> . =< 0.209 0.846 0.444> orbital energies: 0.3512994E+01 ( 95.594eV) 0.3501140E+01 ( 95.272eV) 0.3491821E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088982E+01 ( 84.056eV) 0.3065542E+01 ( 83.418eV) 0.3060671E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776222E+01 ( 75.545eV) 0.2752219E+01 ( 74.892eV) 0.2613017E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571451E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971564E+01 ( 53.649eV) 0.1934396E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433195E+01 ( 39.000eV) 0.1349867E+01 ( 36.732eV) 0.1226030E+01 ( 33.362eV) 0.1075494E+01 ( 29.266eV) 0.9371567E+00 ( 25.502eV) 0.8816826E+00 ( 23.992eV) 0.7926118E+00 ( 21.568eV) 0.3761661E+00 ( 10.236eV) 0.2787555E+00 ( 7.585eV) 0.8034200E-01 ( 2.186eV) -0.8864195E-01 ( -2.412eV) Brillouin zone point: 931 pathlength=256.182049 k =< 0.545 0.636 0.636> . =< 0.349 0.846 0.395> orbital energies: 0.3614643E+01 ( 98.360eV) 0.3571515E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303942E+01 ( 89.906eV) 0.3300770E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150897E+01 ( 85.741eV) 0.2956157E+01 ( 80.442eV) 0.2870297E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666789E+01 ( 72.568eV) 0.2652160E+01 ( 72.170eV) 0.2535550E+01 ( 68.996eV) 0.2395658E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523986E+01 ( 41.470eV) 0.1422439E+01 ( 38.707eV) 0.1357281E+01 ( 36.934eV) 0.1287877E+01 ( 35.045eV) 0.1076809E+01 ( 29.302eV) 0.8640073E+00 ( 23.511eV) 0.8255607E+00 ( 22.465eV) 0.8210943E+00 ( 22.343eV) 0.4053743E+00 ( 11.031eV) 0.3603823E+00 ( 9.807eV) 0.9232361E-01 ( 2.512eV) -0.1317529E+00 ( -3.585eV) Brillouin zone point: 932 pathlength=256.330128 k =< 0.636 0.636 0.636> . =< 0.489 0.846 0.346> orbital energies: 0.3667771E+01 ( 99.806eV) 0.3567114E+01 ( 97.067eV) 0.3395142E+01 ( 92.387eV) 0.3395141E+01 ( 92.387eV) 0.3330478E+01 ( 90.628eV) 0.3277782E+01 ( 89.194eV) 0.3277782E+01 ( 89.194eV) 0.2990074E+01 ( 81.365eV) 0.2990073E+01 ( 81.365eV) 0.2826378E+01 ( 76.910eV) 0.2698691E+01 ( 73.436eV) 0.2698691E+01 ( 73.436eV) 0.2437466E+01 ( 66.327eV) 0.2229567E+01 ( 60.670eV) 0.2229567E+01 ( 60.670eV) 0.2145863E+01 ( 58.392eV) 0.1917390E+01 ( 52.175eV) 0.1917390E+01 ( 52.175eV) 0.1444704E+01 ( 39.313eV) 0.1393093E+01 ( 37.908eV) 0.1393093E+01 ( 37.908eV) 0.1292842E+01 ( 35.180eV) 0.1080421E+01 ( 29.400eV) 0.8345358E+00 ( 22.709eV) 0.8150513E+00 ( 22.179eV) 0.8150507E+00 ( 22.179eV) 0.4094705E+00 ( 11.142eV) 0.4094703E+00 ( 11.142eV) 0.1199656E+00 ( 3.264eV) -0.1607776E+00 ( -4.375eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 933 == == Optimizing Brillouin Zone Point: 934 == == Optimizing Brillouin Zone Point: 935 == == Optimizing Brillouin Zone Point: 936 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.862314E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.924106E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.103588E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.214067E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 933 pathlength=256.478207 k =< 0.727 0.636 0.636> . =< 0.628 0.846 0.296> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554679E+01 ( 96.728eV) 0.3494343E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318663E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164235E+01 ( 86.104eV) 0.3034044E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863457E+01 ( 77.919eV) 0.2680608E+01 ( 72.944eV) 0.2667178E+01 ( 72.578eV) 0.2428080E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106490E+01 ( 57.321eV) 0.2080938E+01 ( 56.626eV) 0.2044358E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487805E+01 ( 40.486eV) 0.1453487E+01 ( 39.552eV) 0.1323526E+01 ( 36.015eV) 0.1291012E+01 ( 35.130eV) 0.1039762E+01 ( 28.294eV) 0.8597615E+00 ( 23.395eV) 0.8552663E+00 ( 23.273eV) 0.7807138E+00 ( 21.244eV) 0.4027498E+00 ( 10.959eV) 0.3850102E+00 ( 10.477eV) 0.1607493E+00 ( 4.374eV) -0.1740893E+00 ( -4.737eV) Brillouin zone point: 934 pathlength=256.626287 k =< 0.818 0.636 0.636> . =< 0.768 0.846 0.247> orbital energies: 0.3667143E+01 ( 99.789eV) 0.3561066E+01 ( 96.902eV) 0.3511337E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360192E+01 ( 91.436eV) 0.3187401E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031578E+01 ( 82.494eV) 0.2976724E+01 ( 81.001eV) 0.2851476E+01 ( 77.593eV) 0.2725869E+01 ( 74.175eV) 0.2533135E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161142E+01 ( 58.808eV) 0.2131363E+01 ( 57.998eV) 0.2030810E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906976E+01 ( 51.892eV) 0.1592623E+01 ( 43.338eV) 0.1535408E+01 ( 41.781eV) 0.1320863E+01 ( 35.943eV) 0.1300613E+01 ( 35.392eV) 0.9338265E+00 ( 25.411eV) 0.9273517E+00 ( 25.235eV) 0.9255252E+00 ( 25.185eV) 0.7310812E+00 ( 19.894eV) 0.3547663E+00 ( 9.654eV) 0.3484137E+00 ( 9.481eV) 0.2083210E+00 ( 5.669eV) -0.1710583E+00 ( -4.655eV) Brillouin zone point: 935 pathlength=256.774366 k =< 0.909 0.636 0.636> . =< 0.907 0.846 0.197> orbital energies: 0.3839371E+01 ( 104.475eV) 0.3560159E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422379E+01 ( 93.128eV) 0.3332982E+01 ( 90.696eV) 0.3033506E+01 ( 82.547eV) 0.2994739E+01 ( 81.492eV) 0.2988863E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873470E+01 ( 78.192eV) 0.2810467E+01 ( 76.477eV) 0.2611164E+01 ( 71.054eV) 0.2349510E+01 ( 63.934eV) 0.2213733E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958786E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739056E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356384E+01 ( 36.909eV) 0.1302586E+01 ( 35.445eV) 0.1002131E+01 ( 27.270eV) 0.1000988E+01 ( 27.238eV) 0.8304289E+00 ( 22.597eV) 0.6834508E+00 ( 18.598eV) 0.3147913E+00 ( 8.566eV) 0.3040180E+00 ( 8.273eV) 0.2393723E+00 ( 6.514eV) -0.1516045E+00 ( -4.125eV) Brillouin zone point: 936 pathlength=258.310873 k =< 0.000 0.727 0.636> . =< -0.558 0.967 0.642> orbital energies: 0.3816577E+01 ( 103.855eV) 0.3560159E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422382E+01 ( 93.128eV) 0.3332986E+01 ( 90.696eV) 0.3033511E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988863E+01 ( 81.332eV) 0.2892711E+01 ( 78.715eV) 0.2873477E+01 ( 78.192eV) 0.2810471E+01 ( 76.477eV) 0.2611166E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213732E+01 ( 60.239eV) 0.2058234E+01 ( 56.008eV) 0.1964840E+01 ( 53.466eV) 0.1958788E+01 ( 53.302eV) 0.1851767E+01 ( 50.390eV) 0.1739060E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002139E+01 ( 27.270eV) 0.1000979E+01 ( 27.238eV) 0.8304302E+00 ( 22.597eV) 0.6834500E+00 ( 18.598eV) 0.3147860E+00 ( 8.566eV) 0.3040190E+00 ( 8.273eV) 0.2393758E+00 ( 6.514eV) -0.1516044E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 937 == == Optimizing Brillouin Zone Point: 938 == == Optimizing Brillouin Zone Point: 939 == == Optimizing Brillouin Zone Point: 940 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.174933E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.197281E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.203003E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.896998E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 937 pathlength=258.458952 k =< 0.091 0.727 0.636> . =< -0.419 0.967 0.592> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587430E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370927E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024002E+01 ( 82.288eV) 0.3011263E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803106E+01 ( 76.277eV) 0.2631858E+01 ( 71.617eV) 0.2621538E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205350E+01 ( 60.011eV) 0.2026034E+01 ( 55.132eV) 0.1948996E+01 ( 53.035eV) 0.1870874E+01 ( 50.909eV) 0.1761797E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347288E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059827E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051287E+00 ( 21.909eV) 0.7058399E+00 ( 19.207eV) 0.2885893E+00 ( 7.853eV) 0.2644991E+00 ( 7.197eV) 0.1910713E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) Brillouin zone point: 938 pathlength=258.607031 k =< 0.182 0.727 0.636> . =< -0.279 0.967 0.543> orbital energies: 0.3617065E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018833E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425680E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716565E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007654E+01 ( 27.420eV) 0.8416471E+00 ( 22.903eV) 0.7424672E+00 ( 20.204eV) 0.2744098E+00 ( 7.467eV) 0.2176667E+00 ( 5.923eV) 0.1299353E+00 ( 3.536eV) -0.4717990E-01 ( -1.284eV) Brillouin zone point: 939 pathlength=258.755111 k =< 0.273 0.727 0.636> . =< -0.140 0.967 0.494> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084022E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024121E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594624E+01 ( 70.604eV) 0.2460493E+01 ( 66.954eV) 0.2418599E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215565E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000249E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387678E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889838E+00 ( 26.912eV) 0.9376004E+00 ( 25.514eV) 0.7623228E+00 ( 20.744eV) 0.2854245E+00 ( 7.767eV) 0.1755513E+00 ( 4.777eV) 0.7781723E-01 ( 2.118eV) 0.6233190E-02 ( 0.170eV) Brillouin zone point: 940 pathlength=258.903190 k =< 0.364 0.727 0.636> . =< 0.000 0.967 0.444> orbital energies: 0.3528474E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528049E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420406E+01 ( 65.863eV) 0.2214779E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044974E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039018E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350447E+00 ( 25.444eV) 0.7872025E+00 ( 21.421eV) 0.3123984E+00 ( 8.501eV) 0.1646356E+00 ( 4.480eV) 0.1132927E+00 ( 3.083eV) -0.3024893E-01 ( -0.823eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 941 == == Optimizing Brillouin Zone Point: 942 == == Optimizing Brillouin Zone Point: 943 == == Optimizing Brillouin Zone Point: 944 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.893578E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.720459E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.719865E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.833493E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 941 pathlength=259.051269 k =< 0.455 0.727 0.636> . =< 0.140 0.967 0.395> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424595E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951963E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465291E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214797E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922785E+00 ( 27.001eV) 0.8635474E+00 ( 23.499eV) 0.8170787E+00 ( 22.234eV) 0.3490162E+00 ( 9.497eV) 0.2317177E+00 ( 6.305eV) 0.1265141E+00 ( 3.443eV) -0.8968574E-01 ( -2.440eV) Brillouin zone point: 942 pathlength=259.199348 k =< 0.545 0.727 0.636> . =< 0.279 0.967 0.346> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020243E+01 ( 27.762eV) 0.9249477E+00 ( 25.169eV) 0.8532656E+00 ( 23.219eV) 0.7952167E+00 ( 21.639eV) 0.3834296E+00 ( 10.434eV) 0.3191839E+00 ( 8.686eV) 0.1368720E+00 ( 3.725eV) -0.1390698E+00 ( -3.784eV) Brillouin zone point: 943 pathlength=259.347427 k =< 0.636 0.727 0.636> . =< 0.419 0.967 0.296> orbital energies: 0.3615913E+01 ( 98.395eV) 0.3554679E+01 ( 96.728eV) 0.3494343E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318663E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164235E+01 ( 86.104eV) 0.3034044E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863457E+01 ( 77.919eV) 0.2680608E+01 ( 72.944eV) 0.2667179E+01 ( 72.578eV) 0.2428079E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106490E+01 ( 57.321eV) 0.2080938E+01 ( 56.626eV) 0.2044359E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487805E+01 ( 40.486eV) 0.1453487E+01 ( 39.552eV) 0.1323527E+01 ( 36.015eV) 0.1291012E+01 ( 35.131eV) 0.1039762E+01 ( 28.294eV) 0.8597610E+00 ( 23.395eV) 0.8552666E+00 ( 23.273eV) 0.7807143E+00 ( 21.244eV) 0.4027496E+00 ( 10.959eV) 0.3850104E+00 ( 10.477eV) 0.1607495E+00 ( 4.374eV) -0.1740891E+00 ( -4.737eV) Brillouin zone point: 944 pathlength=259.495506 k =< 0.727 0.727 0.636> . =< 0.558 0.967 0.247> orbital energies: 0.3617967E+01 ( 98.451eV) 0.3595768E+01 ( 97.847eV) 0.3502297E+01 ( 95.303eV) 0.3416037E+01 ( 92.956eV) 0.3400938E+01 ( 92.545eV) 0.3273659E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107571E+01 ( 84.562eV) 0.3068937E+01 ( 83.511eV) 0.2942478E+01 ( 80.070eV) 0.2677964E+01 ( 72.872eV) 0.2672848E+01 ( 72.732eV) 0.2332284E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973656E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531572E+01 ( 41.677eV) 0.1397530E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288307E+01 ( 35.057eV) 0.1049243E+01 ( 28.552eV) 0.8480172E+00 ( 23.076eV) 0.8270167E+00 ( 22.504eV) 0.8021191E+00 ( 21.827eV) 0.4322636E+00 ( 11.763eV) 0.3692776E+00 ( 10.049eV) 0.1972908E+00 ( 5.369eV) -0.1932414E+00 ( -5.258eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 945 == == Optimizing Brillouin Zone Point: 946 == == Optimizing Brillouin Zone Point: 947 == == Optimizing Brillouin Zone Point: 948 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.866162E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.108730E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.178753E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.190564E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 945 pathlength=259.643586 k =< 0.818 0.727 0.636> . =< 0.698 0.967 0.197> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522544E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358834E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088358E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165559E+01 ( 58.928eV) 0.2120029E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434356E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859043E+00 ( 26.828eV) 0.9004639E+00 ( 24.503eV) 0.8574553E+00 ( 23.333eV) 0.7649961E+00 ( 20.817eV) 0.4145591E+00 ( 11.281eV) 0.3311303E+00 ( 9.011eV) 0.2412036E+00 ( 6.564eV) -0.1958923E+00 ( -5.331eV) Brillouin zone point: 946 pathlength=259.791665 k =< 0.909 0.727 0.636> . =< 0.838 0.967 0.148> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551009E+01 ( 96.629eV) 0.3507897E+01 ( 95.455eV) 0.3485411E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201176E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998010E+01 ( 81.581eV) 0.2947673E+01 ( 80.211eV) 0.2912535E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482547E+01 ( 67.554eV) 0.2196461E+01 ( 59.769eV) 0.2053454E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626725E+00 ( 26.196eV) 0.9275295E+00 ( 25.240eV) 0.8926711E+00 ( 24.291eV) 0.7125652E+00 ( 19.390eV) 0.3635955E+00 ( 9.894eV) 0.3051927E+00 ( 8.305eV) 0.2684733E+00 ( 7.306eV) -0.1819210E+00 ( -4.950eV) Brillouin zone point: 947 pathlength=261.328172 k =< 0.000 0.818 0.636> . =< -0.628 1.088 0.592> orbital energies: 0.3667142E+01 ( 99.789eV) 0.3561073E+01 ( 96.903eV) 0.3511335E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360196E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031578E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161140E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906974E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320866E+01 ( 35.943eV) 0.1300621E+01 ( 35.392eV) 0.9338310E+00 ( 25.411eV) 0.9273552E+00 ( 25.235eV) 0.9255166E+00 ( 25.185eV) 0.7310794E+00 ( 19.894eV) 0.3547646E+00 ( 9.654eV) 0.3484081E+00 ( 9.481eV) 0.2083258E+00 ( 5.669eV) -0.1710583E+00 ( -4.655eV) Brillouin zone point: 948 pathlength=261.476251 k =< 0.091 0.818 0.636> . =< -0.489 1.088 0.543> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101406E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958100E+01 ( 80.495eV) 0.2907472E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463496E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871395E+01 ( 50.924eV) 0.1700315E+01 ( 46.268eV) 0.1536368E+01 ( 41.807eV) 0.1330819E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357450E+00 ( 25.463eV) 0.8928311E+00 ( 24.295eV) 0.7510050E+00 ( 20.436eV) 0.3331585E+00 ( 9.066eV) 0.2762782E+00 ( 7.518eV) 0.1847575E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 949 == == Optimizing Brillouin Zone Point: 950 == == Optimizing Brillouin Zone Point: 951 == == Optimizing Brillouin Zone Point: 952 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.200235E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.206441E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.934370E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.795315E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 949 pathlength=261.624330 k =< 0.182 0.818 0.636> . =< -0.349 1.088 0.494> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332850E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011253E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917713E+01 ( 79.396eV) 0.2883127E+01 ( 78.455eV) 0.2639125E+01 ( 71.815eV) 0.2576753E+01 ( 70.118eV) 0.2540583E+01 ( 69.133eV) 0.2446800E+01 ( 66.581eV) 0.2443521E+01 ( 66.492eV) 0.2212079E+01 ( 60.194eV) 0.2058021E+01 ( 56.002eV) 0.2033669E+01 ( 55.339eV) 0.1914599E+01 ( 52.099eV) 0.1730581E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344940E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397999E+00 ( 25.573eV) 0.8715486E+00 ( 23.716eV) 0.8119942E+00 ( 22.096eV) 0.2959265E+00 ( 8.053eV) 0.2107913E+00 ( 5.736eV) 0.1568703E+00 ( 4.269eV) -0.7583392E-01 ( -2.064eV) Brillouin zone point: 950 pathlength=261.772409 k =< 0.273 0.818 0.636> . =< -0.209 1.088 0.444> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218943E+01 ( 87.593eV) 0.3108925E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659153E+01 ( 72.360eV) 0.2542456E+01 ( 69.184eV) 0.2521499E+01 ( 68.614eV) 0.2459394E+01 ( 66.924eV) 0.2377602E+01 ( 64.698eV) 0.2253000E+01 ( 61.308eV) 0.2158722E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543039E+01 ( 41.989eV) 0.1367859E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752318E+00 ( 26.538eV) 0.8851517E+00 ( 24.086eV) 0.8412941E+00 ( 22.893eV) 0.2675866E+00 ( 7.281eV) 0.1959015E+00 ( 5.331eV) 0.9417921E-01 ( 2.563eV) -0.1472791E-01 ( -0.401eV) Brillouin zone point: 951 pathlength=261.920489 k =< 0.364 0.818 0.636> . =< -0.070 1.088 0.395> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158720E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752343E+00 ( 26.538eV) 0.8851534E+00 ( 24.086eV) 0.8412942E+00 ( 22.893eV) 0.2675885E+00 ( 7.282eV) 0.1959001E+00 ( 5.331eV) 0.9417936E-01 ( 2.563eV) -0.1472831E-01 ( -0.401eV) Brillouin zone point: 952 pathlength=262.068568 k =< 0.455 0.818 0.636> . =< 0.070 1.088 0.346> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576751E+01 ( 70.118eV) 0.2540583E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443524E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344932E+01 ( 36.598eV) 0.1252881E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398012E+00 ( 25.573eV) 0.8715471E+00 ( 23.716eV) 0.8119981E+00 ( 22.096eV) 0.2959309E+00 ( 8.053eV) 0.2107901E+00 ( 5.736eV) 0.1568686E+00 ( 4.269eV) -0.7583438E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 953 == == Optimizing Brillouin Zone Point: 954 == == Optimizing Brillouin Zone Point: 955 == == Optimizing Brillouin Zone Point: 956 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.698122E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.654550E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.751463E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.107013E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 953 pathlength=262.216647 k =< 0.545 0.818 0.636> . =< 0.209 1.088 0.296> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972853E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907476E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964792E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357479E+00 ( 25.463eV) 0.8928277E+00 ( 24.295eV) 0.7510081E+00 ( 20.436eV) 0.3331644E+00 ( 9.066eV) 0.2762787E+00 ( 7.518eV) 0.1847536E+00 ( 5.027eV) -0.1304452E+00 ( -3.550eV) Brillouin zone point: 954 pathlength=262.364726 k =< 0.636 0.818 0.636> . =< 0.349 1.088 0.247> orbital energies: 0.3667144E+01 ( 99.789eV) 0.3561067E+01 ( 96.902eV) 0.3511337E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360191E+01 ( 91.436eV) 0.3187401E+01 ( 86.734eV) 0.3061955E+01 ( 83.321eV) 0.3031577E+01 ( 82.494eV) 0.2976724E+01 ( 81.001eV) 0.2851476E+01 ( 77.593eV) 0.2725869E+01 ( 74.175eV) 0.2533134E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161141E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030811E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906977E+01 ( 51.892eV) 0.1592623E+01 ( 43.338eV) 0.1535409E+01 ( 41.781eV) 0.1320863E+01 ( 35.943eV) 0.1300613E+01 ( 35.392eV) 0.9338261E+00 ( 25.411eV) 0.9273444E+00 ( 25.235eV) 0.9255328E+00 ( 25.185eV) 0.7310810E+00 ( 19.894eV) 0.3547659E+00 ( 9.654eV) 0.3484138E+00 ( 9.481eV) 0.2083214E+00 ( 5.669eV) -0.1710584E+00 ( -4.655eV) Brillouin zone point: 955 pathlength=262.512805 k =< 0.727 0.818 0.636> . =< 0.489 1.088 0.197> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522544E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358834E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165559E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434356E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859042E+00 ( 26.828eV) 0.9004635E+00 ( 24.503eV) 0.8574557E+00 ( 23.333eV) 0.7649959E+00 ( 20.817eV) 0.4145585E+00 ( 11.281eV) 0.3311310E+00 ( 9.011eV) 0.2412037E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) Brillouin zone point: 956 pathlength=262.660884 k =< 0.818 0.818 0.636> . =< 0.628 1.088 0.148> orbital energies: 0.3795583E+01 ( 103.284eV) 0.3665485E+01 ( 99.744eV) 0.3467435E+01 ( 94.354eV) 0.3461108E+01 ( 94.182eV) 0.3387154E+01 ( 92.170eV) 0.3253937E+01 ( 88.545eV) 0.3178227E+01 ( 86.485eV) 0.3106897E+01 ( 84.544eV) 0.3025061E+01 ( 82.317eV) 0.3024606E+01 ( 82.304eV) 0.2649100E+01 ( 72.086eV) 0.2642451E+01 ( 71.905eV) 0.2302255E+01 ( 62.648eV) 0.2175285E+01 ( 59.193eV) 0.2163218E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004978E+01 ( 54.559eV) 0.1724841E+01 ( 46.936eV) 0.1717698E+01 ( 46.741eV) 0.1388410E+01 ( 37.781eV) 0.1293625E+01 ( 35.202eV) 0.1251307E+01 ( 34.050eV) 0.1018360E+01 ( 27.711eV) 0.8727785E+00 ( 23.750eV) 0.8282024E+00 ( 22.537eV) 0.8015528E+00 ( 21.812eV) 0.4406698E+00 ( 11.991eV) 0.3028897E+00 ( 8.242eV) 0.2704604E+00 ( 7.360eV) -0.2042342E+00 ( -5.558eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 957 == == Optimizing Brillouin Zone Point: 958 == == Optimizing Brillouin Zone Point: 959 == == Optimizing Brillouin Zone Point: 960 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.967875E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.184411E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.191002E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.195933E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 957 pathlength=262.808964 k =< 0.909 0.818 0.636> . =< 0.768 1.088 0.099> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088348E+01 ( 84.039eV) 0.2980025E+01 ( 81.091eV) 0.2965913E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.205eV) 0.1627525E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859079E+00 ( 26.828eV) 0.9004619E+00 ( 24.503eV) 0.8574544E+00 ( 23.333eV) 0.7649952E+00 ( 20.817eV) 0.4145596E+00 ( 11.281eV) 0.3311232E+00 ( 9.010eV) 0.2412089E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) Brillouin zone point: 958 pathlength=264.345471 k =< 0.000 0.909 0.636> . =< -0.698 1.209 0.543> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554689E+01 ( 96.729eV) 0.3494345E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289326E+01 ( 89.508eV) 0.3164226E+01 ( 86.104eV) 0.3034030E+01 ( 82.561eV) 0.3021381E+01 ( 82.217eV) 0.2863462E+01 ( 77.919eV) 0.2680611E+01 ( 72.944eV) 0.2667169E+01 ( 72.578eV) 0.2428082E+01 ( 66.072eV) 0.2212063E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044357E+01 ( 55.630eV) 0.1908379E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453486E+01 ( 39.552eV) 0.1323531E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597638E+00 ( 23.396eV) 0.8552592E+00 ( 23.273eV) 0.7807119E+00 ( 21.244eV) 0.4027475E+00 ( 10.959eV) 0.3850043E+00 ( 10.477eV) 0.1607536E+00 ( 4.374eV) -0.1740889E+00 ( -4.737eV) Brillouin zone point: 959 pathlength=264.493550 k =< 0.091 0.909 0.636> . =< -0.558 1.209 0.494> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409051E+01 ( 92.766eV) 0.3282024E+01 ( 89.309eV) 0.3162950E+01 ( 86.069eV) 0.3043172E+01 ( 82.810eV) 0.2996576E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644137E+01 ( 71.951eV) 0.2604614E+01 ( 70.876eV) 0.2549224E+01 ( 69.368eV) 0.2335504E+01 ( 63.553eV) 0.2153858E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249459E+00 ( 25.169eV) 0.8532624E+00 ( 23.219eV) 0.7952136E+00 ( 21.639eV) 0.3834229E+00 ( 10.434eV) 0.3191828E+00 ( 8.685eV) 0.1368759E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 960 pathlength=264.641629 k =< 0.182 0.909 0.636> . =< -0.419 1.209 0.444> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507685E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696931E+01 ( 73.388eV) 0.2602921E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542027E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694466E+01 ( 46.109eV) 0.1463706E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922796E+00 ( 27.002eV) 0.8635407E+00 ( 23.498eV) 0.8170782E+00 ( 22.234eV) 0.3490102E+00 ( 9.497eV) 0.2317169E+00 ( 6.305eV) 0.1265176E+00 ( 3.443eV) -0.8968518E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 961 == == Optimizing Brillouin Zone Point: 962 == == Optimizing Brillouin Zone Point: 963 == == Optimizing Brillouin Zone Point: 964 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.214369E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.103319E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.841830E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.599229E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 961 pathlength=264.789708 k =< 0.273 0.909 0.636> . =< -0.279 1.209 0.395> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074251E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894858E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455173E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176590E+01 ( 59.228eV) 0.2044970E+01 ( 55.647eV) 0.1965993E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366196E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039023E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350376E+00 ( 25.444eV) 0.7872017E+00 ( 21.421eV) 0.3123934E+00 ( 8.501eV) 0.1646369E+00 ( 4.480eV) 0.1132936E+00 ( 3.083eV) -0.3024863E-01 ( -0.823eV) Brillouin zone point: 962 pathlength=264.937787 k =< 0.364 0.909 0.636> . =< -0.140 1.209 0.346> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434972E+01 ( 93.471eV) 0.3243407E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024117E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594627E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000245E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207491E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889829E+00 ( 26.912eV) 0.9376040E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854200E+00 ( 7.767eV) 0.1755547E+00 ( 4.777eV) 0.7781733E-01 ( 2.118eV) 0.6233415E-02 ( 0.170eV) Brillouin zone point: 963 pathlength=265.085867 k =< 0.455 0.909 0.636> . =< 0.000 1.209 0.296> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779755E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594035E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007656E+01 ( 27.420eV) 0.8416486E+00 ( 22.903eV) 0.7424679E+00 ( 20.204eV) 0.2744066E+00 ( 7.467eV) 0.2176703E+00 ( 5.923eV) 0.1299350E+00 ( 3.536eV) -0.4717980E-01 ( -1.284eV) Brillouin zone point: 964 pathlength=265.233946 k =< 0.545 0.909 0.636> . =< 0.140 1.209 0.247> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587429E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3024000E+01 ( 82.288eV) 0.3011258E+01 ( 81.941eV) 0.2901503E+01 ( 78.955eV) 0.2853520E+01 ( 77.649eV) 0.2803112E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347280E+01 ( 36.662eV) 0.1329524E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051272E+00 ( 21.909eV) 0.7058419E+00 ( 19.207eV) 0.2885924E+00 ( 7.853eV) 0.2644982E+00 ( 7.197eV) 0.1910698E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 965 == == Optimizing Brillouin Zone Point: 966 == == Optimizing Brillouin Zone Point: 967 == == Optimizing Brillouin Zone Point: 968 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.801149E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.747811E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.850835E-04 ( 0.299999E+02) - error(after)= 0.213163E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.104449E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 965 pathlength=265.382025 k =< 0.636 0.909 0.636> . =< 0.279 1.209 0.197> orbital energies: 0.3816570E+01 ( 103.855eV) 0.3560158E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422380E+01 ( 93.128eV) 0.3332981E+01 ( 90.696eV) 0.3033506E+01 ( 82.547eV) 0.2994738E+01 ( 81.492eV) 0.2988863E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810467E+01 ( 76.477eV) 0.2611164E+01 ( 71.054eV) 0.2349510E+01 ( 63.934eV) 0.2213732E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964819E+01 ( 53.466eV) 0.1958805E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739056E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356384E+01 ( 36.909eV) 0.1302586E+01 ( 35.445eV) 0.1002118E+01 ( 27.269eV) 0.1001002E+01 ( 27.239eV) 0.8304286E+00 ( 22.597eV) 0.6834511E+00 ( 18.598eV) 0.3147916E+00 ( 8.566eV) 0.3040178E+00 ( 8.273eV) 0.2393726E+00 ( 6.514eV) -0.1516043E+00 ( -4.125eV) Brillouin zone point: 966 pathlength=265.530104 k =< 0.727 0.909 0.636> . =< 0.419 1.209 0.148> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551011E+01 ( 96.629eV) 0.3507896E+01 ( 95.455eV) 0.3485410E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201175E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998010E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912535E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196461E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626725E+00 ( 26.196eV) 0.9275295E+00 ( 25.240eV) 0.8926710E+00 ( 24.291eV) 0.7125651E+00 ( 19.390eV) 0.3635955E+00 ( 9.894eV) 0.3051927E+00 ( 8.305eV) 0.2684733E+00 ( 7.306eV) -0.1819210E+00 ( -4.950eV) Brillouin zone point: 967 pathlength=265.678183 k =< 0.818 0.909 0.636> . =< 0.558 1.209 0.099> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522547E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154326E+01 ( 85.834eV) 0.3088348E+01 ( 84.039eV) 0.2980025E+01 ( 81.091eV) 0.2965913E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120026E+01 ( 57.689eV) 0.2087986E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859078E+00 ( 26.828eV) 0.9004621E+00 ( 24.503eV) 0.8574544E+00 ( 23.333eV) 0.7649952E+00 ( 20.817eV) 0.4145589E+00 ( 11.281eV) 0.3311241E+00 ( 9.010eV) 0.2412088E+00 ( 6.564eV) -0.1958923E+00 ( -5.331eV) Brillouin zone point: 968 pathlength=265.826262 k =< 0.909 0.909 0.636> . =< 0.698 1.209 0.049> orbital energies: 0.3617974E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502308E+01 ( 95.303eV) 0.3416037E+01 ( 92.956eV) 0.3400940E+01 ( 92.545eV) 0.3273656E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107559E+01 ( 84.562eV) 0.3068938E+01 ( 83.511eV) 0.2942485E+01 ( 80.070eV) 0.2677954E+01 ( 72.871eV) 0.2672847E+01 ( 72.732eV) 0.2332285E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959081E+01 ( 53.310eV) 0.1531573E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291800E+01 ( 35.152eV) 0.1288309E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480165E+00 ( 23.076eV) 0.8270121E+00 ( 22.504eV) 0.8021189E+00 ( 21.827eV) 0.4322637E+00 ( 11.763eV) 0.3692700E+00 ( 10.048eV) 0.1972955E+00 ( 5.369eV) -0.1932414E+00 ( -5.258eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 969 == == Optimizing Brillouin Zone Point: 970 == == Optimizing Brillouin Zone Point: 971 == == Optimizing Brillouin Zone Point: 972 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.265851E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.273456E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.289409E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.287741E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 969 pathlength=267.625694 k =< 0.000 0.000 0.727> . =< 0.000 0.000 1.185> orbital energies: 0.3548600E+01 ( 96.563eV) 0.3548598E+01 ( 96.563eV) 0.3537119E+01 ( 96.251eV) 0.3423697E+01 ( 93.164eV) 0.3372003E+01 ( 91.758eV) 0.3317891E+01 ( 90.285eV) 0.3317880E+01 ( 90.285eV) 0.3125902E+01 ( 85.061eV) 0.3125892E+01 ( 85.061eV) 0.3031187E+01 ( 82.483eV) 0.2718611E+01 ( 73.978eV) 0.2718601E+01 ( 73.977eV) 0.2216191E+01 ( 60.306eV) 0.2129133E+01 ( 57.937eV) 0.2076628E+01 ( 56.508eV) 0.2076618E+01 ( 56.508eV) 0.2009929E+01 ( 54.693eV) 0.2009928E+01 ( 54.693eV) 0.1455425E+01 ( 39.604eV) 0.1344780E+01 ( 36.594eV) 0.1344778E+01 ( 36.594eV) 0.1280396E+01 ( 34.842eV) 0.1060435E+01 ( 28.856eV) 0.8180620E+00 ( 22.261eV) 0.8000564E+00 ( 21.771eV) 0.8000480E+00 ( 21.771eV) 0.4301953E+00 ( 11.706eV) 0.4301865E+00 ( 11.706eV) 0.2299438E+00 ( 6.257eV) -0.2181929E+00 ( -5.937eV) Brillouin zone point: 970 pathlength=267.773773 k =< 0.091 0.000 0.727> . =< 0.140 0.000 1.135> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502306E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400941E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184923E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531576E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480184E+00 ( 23.076eV) 0.8270147E+00 ( 22.504eV) 0.8021130E+00 ( 21.827eV) 0.4322567E+00 ( 11.762eV) 0.3692761E+00 ( 10.049eV) 0.1972953E+00 ( 5.369eV) -0.1932413E+00 ( -5.258eV) Brillouin zone point: 971 pathlength=267.921852 k =< 0.182 0.000 0.727> . =< 0.279 0.000 1.086> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579733E+01 ( 97.410eV) 0.3563064E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009192E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420565E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270493E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192400E+00 ( 25.014eV) 0.8457379E+00 ( 23.014eV) 0.8157472E+00 ( 22.198eV) 0.4071913E+00 ( 11.080eV) 0.2781338E+00 ( 7.568eV) 0.1767204E+00 ( 4.809eV) -0.1523610E+00 ( -4.146eV) Brillouin zone point: 972 pathlength=268.069931 k =< 0.273 0.000 0.727> . =< 0.419 0.000 1.037> orbital energies: 0.3690462E+01 ( 100.423eV) 0.3495922E+01 ( 95.130eV) 0.3394917E+01 ( 92.381eV) 0.3361808E+01 ( 91.480eV) 0.3134175E+01 ( 85.286eV) 0.3053137E+01 ( 83.081eV) 0.2952429E+01 ( 80.340eV) 0.2939086E+01 ( 79.977eV) 0.2837646E+01 ( 77.217eV) 0.2703954E+01 ( 73.579eV) 0.2638202E+01 ( 71.790eV) 0.2594343E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424120E+01 ( 65.964eV) 0.2120564E+01 ( 57.704eV) 0.2107322E+01 ( 57.344eV) 0.2073037E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744668E+01 ( 47.475eV) 0.1440544E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197902E+01 ( 32.597eV) 0.1035841E+01 ( 28.187eV) 0.9995920E+00 ( 27.200eV) 0.9054157E+00 ( 24.638eV) 0.7856052E+00 ( 21.378eV) 0.3717032E+00 ( 10.115eV) 0.1960332E+00 ( 5.334eV) 0.1561331E+00 ( 4.249eV) -0.9729990E-01 ( -2.648eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 973 == == Optimizing Brillouin Zone Point: 974 == == Optimizing Brillouin Zone Point: 975 == == Optimizing Brillouin Zone Point: 976 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.134226E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.103201E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.919867E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.100153E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 973 pathlength=268.218010 k =< 0.364 0.000 0.727> . =< 0.558 0.000 0.987> orbital energies: 0.3864099E+01 ( 105.148eV) 0.3453031E+01 ( 93.962eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082293E+01 ( 83.874eV) 0.3073866E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908784E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620435E+01 ( 71.306eV) 0.2539355E+01 ( 69.100eV) 0.2497003E+01 ( 67.947eV) 0.2392234E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997051E+01 ( 54.343eV) 0.1720838E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050833E+01 ( 28.595eV) 0.1020502E+01 ( 27.769eV) 0.9575234E+00 ( 26.056eV) 0.7551909E+00 ( 20.550eV) 0.3395168E+00 ( 9.239eV) 0.1928173E+00 ( 5.247eV) 0.8371299E-01 ( 2.278eV) -0.3527213E-01 ( -0.960eV) Brillouin zone point: 974 pathlength=268.366089 k =< 0.455 0.000 0.727> . =< 0.698 0.000 0.938> orbital energies: 0.3907824E+01 ( 106.338eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127900E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754388E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356977E+01 ( 64.137eV) 0.2315874E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489651E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026825E+01 ( 27.942eV) 0.9930318E+00 ( 27.022eV) 0.9481847E+00 ( 25.802eV) 0.7324392E+00 ( 19.931eV) 0.3175428E+00 ( 8.641eV) 0.2184211E+00 ( 5.944eV) 0.7870627E-01 ( 2.142eV) -0.3316496E-01 ( -0.902eV) Brillouin zone point: 975 pathlength=268.514169 k =< 0.545 0.000 0.727> . =< 0.838 0.000 0.888> orbital energies: 0.3595610E+01 ( 97.842eV) 0.3593606E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273635E+01 ( 89.081eV) 0.3018711E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105267E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606022E+00 ( 23.418eV) 0.7133568E+00 ( 19.412eV) 0.3089290E+00 ( 8.406eV) 0.2585245E+00 ( 7.035eV) 0.1561566E+00 ( 4.249eV) -0.9582100E-01 ( -2.607eV) Brillouin zone point: 976 pathlength=268.662248 k =< 0.636 0.000 0.727> . =< 0.977 0.000 0.839> orbital energies: 0.3839372E+01 ( 104.475eV) 0.3560159E+01 ( 96.878eV) 0.3484602E+01 ( 94.822eV) 0.3422385E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033510E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988862E+01 ( 81.332eV) 0.2892712E+01 ( 78.715eV) 0.2873473E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851767E+01 ( 50.390eV) 0.1739059E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002138E+01 ( 27.270eV) 0.1000978E+01 ( 27.238eV) 0.8304301E+00 ( 22.597eV) 0.6834503E+00 ( 18.598eV) 0.3147861E+00 ( 8.566eV) 0.3040189E+00 ( 8.273eV) 0.2393760E+00 ( 6.514eV) -0.1516042E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 977 == == Optimizing Brillouin Zone Point: 978 == == Optimizing Brillouin Zone Point: 979 == == Optimizing Brillouin Zone Point: 980 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.860040E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.801962E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.890796E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.187428E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 977 pathlength=268.810327 k =< 0.727 0.000 0.727> . =< 1.117 0.000 0.790> orbital energies: 0.3851913E+01 ( 104.817eV) 0.3597392E+01 ( 97.891eV) 0.3597382E+01 ( 97.891eV) 0.3484106E+01 ( 94.808eV) 0.3217482E+01 ( 87.553eV) 0.3091407E+01 ( 84.122eV) 0.3054487E+01 ( 83.117eV) 0.3054480E+01 ( 83.117eV) 0.3053996E+01 ( 83.104eV) 0.2930699E+01 ( 79.749eV) 0.2930691E+01 ( 79.749eV) 0.2482197E+01 ( 67.545eV) 0.2418459E+01 ( 65.810eV) 0.2213487E+01 ( 60.233eV) 0.2012024E+01 ( 54.750eV) 0.2012020E+01 ( 54.750eV) 0.1864960E+01 ( 50.749eV) 0.1755536E+01 ( 47.771eV) 0.1755534E+01 ( 47.771eV) 0.1625810E+01 ( 44.241eV) 0.1347211E+01 ( 36.660eV) 0.1269401E+01 ( 34.542eV) 0.9623796E+00 ( 26.188eV) 0.9623702E+00 ( 26.188eV) 0.8617539E+00 ( 23.450eV) 0.6673543E+00 ( 18.160eV) 0.3345841E+00 ( 9.105eV) 0.3345783E+00 ( 9.104eV) 0.3119353E+00 ( 8.488eV) -0.1928795E+00 ( -5.249eV) Brillouin zone point: 978 pathlength=268.958406 k =< 0.818 0.000 0.727> . =< 1.256 0.000 0.740> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145611E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327535E+00 ( 25.382eV) 0.9026240E+00 ( 24.562eV) 0.9015794E+00 ( 24.533eV) 0.6974313E+00 ( 18.978eV) 0.3878504E+00 ( 10.554eV) 0.3658194E+00 ( 9.955eV) 0.3103665E+00 ( 8.446eV) -0.2180532E+00 ( -5.934eV) Brillouin zone point: 979 pathlength=269.106485 k =< 0.909 0.000 0.727> . =< 1.396 0.000 0.691> orbital energies: 0.3698495E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260462E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177265E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974233E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276507E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407288E+00 ( 22.878eV) 0.8404572E+00 ( 22.870eV) 0.7519986E+00 ( 20.463eV) 0.4327989E+00 ( 11.777eV) 0.4021478E+00 ( 10.943eV) 0.2712440E+00 ( 7.381eV) -0.2265351E+00 ( -6.164eV) Brillouin zone point: 980 pathlength=270.642992 k =< 0.000 0.091 0.727> . =< -0.070 0.121 1.135> orbital energies: 0.3617973E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416032E+01 ( 92.956eV) 0.3400942E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332286E+01 ( 63.465eV) 0.2184923E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531575E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291781E+01 ( 35.151eV) 0.1288331E+01 ( 35.058eV) 0.1049251E+01 ( 28.552eV) 0.8480177E+00 ( 23.076eV) 0.8270157E+00 ( 22.504eV) 0.8021130E+00 ( 21.827eV) 0.4322571E+00 ( 11.762eV) 0.3692760E+00 ( 10.049eV) 0.1972954E+00 ( 5.369eV) -0.1932412E+00 ( -5.258eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 981 == == Optimizing Brillouin Zone Point: 982 == == Optimizing Brillouin Zone Point: 983 == == Optimizing Brillouin Zone Point: 984 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.181095E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.180483E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.218515E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.120489E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 981 pathlength=270.791072 k =< 0.091 0.091 0.727> . =< 0.070 0.121 1.086> orbital energies: 0.3615913E+01 ( 98.395eV) 0.3554685E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426266E+01 ( 93.234eV) 0.3318662E+01 ( 90.306eV) 0.3289330E+01 ( 89.508eV) 0.3164235E+01 ( 86.104eV) 0.3034046E+01 ( 82.561eV) 0.3021362E+01 ( 82.216eV) 0.2863459E+01 ( 77.919eV) 0.2680603E+01 ( 72.943eV) 0.2667176E+01 ( 72.578eV) 0.2428082E+01 ( 66.072eV) 0.2212056E+01 ( 60.194eV) 0.2106487E+01 ( 57.321eV) 0.2080939E+01 ( 56.626eV) 0.2044351E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487812E+01 ( 40.486eV) 0.1453488E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291020E+01 ( 35.131eV) 0.1039769E+01 ( 28.294eV) 0.8597597E+00 ( 23.395eV) 0.8552656E+00 ( 23.273eV) 0.7807082E+00 ( 21.244eV) 0.4027420E+00 ( 10.959eV) 0.3850104E+00 ( 10.477eV) 0.1607534E+00 ( 4.374eV) -0.1740888E+00 ( -4.737eV) Brillouin zone point: 982 pathlength=270.939151 k =< 0.182 0.091 0.727> . =< 0.209 0.121 1.037> orbital energies: 0.3589471E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282024E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604616E+01 ( 70.876eV) 0.2549223E+01 ( 69.368eV) 0.2335504E+01 ( 63.553eV) 0.2153853E+01 ( 58.610eV) 0.2068577E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249441E+00 ( 25.169eV) 0.8532654E+00 ( 23.219eV) 0.7952113E+00 ( 21.639eV) 0.3834244E+00 ( 10.434eV) 0.3191821E+00 ( 8.685eV) 0.1368757E+00 ( 3.725eV) -0.1390692E+00 ( -3.784eV) Brillouin zone point: 983 pathlength=271.087230 k =< 0.273 0.091 0.727> . =< 0.349 0.121 0.987> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507685E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998195E+01 ( 81.586eV) 0.2951958E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696927E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542037E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180859E+01 ( 59.345eV) 0.2093085E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928811E+01 ( 52.486eV) 0.1694468E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922756E+00 ( 27.001eV) 0.8635435E+00 ( 23.498eV) 0.8170770E+00 ( 22.234eV) 0.3490110E+00 ( 9.497eV) 0.2317166E+00 ( 6.305eV) 0.1265175E+00 ( 3.443eV) -0.8968516E-01 ( -2.440eV) Brillouin zone point: 984 pathlength=271.235309 k =< 0.364 0.091 0.727> . =< 0.489 0.121 0.938> orbital energies: 0.3528476E+01 ( 96.015eV) 0.3522804E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074250E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605019E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176590E+01 ( 59.228eV) 0.2044969E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039020E+01 ( 28.273eV) 0.1023661E+01 ( 27.855eV) 0.9350378E+00 ( 25.444eV) 0.7872016E+00 ( 21.421eV) 0.3123928E+00 ( 8.501eV) 0.1646370E+00 ( 4.480eV) 0.1132942E+00 ( 3.083eV) -0.3024840E-01 ( -0.823eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 985 == == Optimizing Brillouin Zone Point: 986 == == Optimizing Brillouin Zone Point: 987 == == Optimizing Brillouin Zone Point: 988 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.103204E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.841601E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.598612E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.801345E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 985 pathlength=271.383388 k =< 0.455 0.091 0.727> . =< 0.628 0.121 0.888> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482506E+01 ( 94.765eV) 0.3434970E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321800E+01 ( 63.180eV) 0.2267178E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387682E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889794E+00 ( 26.912eV) 0.9376038E+00 ( 25.514eV) 0.7623219E+00 ( 20.744eV) 0.2854192E+00 ( 7.767eV) 0.1755552E+00 ( 4.777eV) 0.7781721E-01 ( 2.118eV) 0.6233602E-02 ( 0.170eV) Brillouin zone point: 986 pathlength=271.531467 k =< 0.545 0.091 0.727> . =< 0.768 0.121 0.839> orbital energies: 0.3617067E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018831E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779753E+01 ( 75.642eV) 0.2714900E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414360E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365508E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416494E+00 ( 22.903eV) 0.7424668E+00 ( 20.204eV) 0.2744046E+00 ( 7.467eV) 0.2176716E+00 ( 5.923eV) 0.1299351E+00 ( 3.536eV) -0.4717956E-01 ( -1.284eV) Brillouin zone point: 987 pathlength=271.679547 k =< 0.636 0.091 0.727> . =< 0.907 0.121 0.790> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370928E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024002E+01 ( 82.288eV) 0.3011263E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803107E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026033E+01 ( 55.132eV) 0.1948994E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347287E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059827E+01 ( 28.840eV) 0.1013841E+01 ( 27.588eV) 0.8051285E+00 ( 21.909eV) 0.7058400E+00 ( 19.207eV) 0.2885894E+00 ( 7.853eV) 0.2644989E+00 ( 7.197eV) 0.1910714E+00 ( 5.199eV) -0.1058523E+00 ( -2.880eV) Brillouin zone point: 988 pathlength=271.827626 k =< 0.727 0.091 0.727> . =< 1.047 0.121 0.740> orbital energies: 0.3816574E+01 ( 103.855eV) 0.3560156E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422382E+01 ( 93.128eV) 0.3332982E+01 ( 90.696eV) 0.3033506E+01 ( 82.547eV) 0.2994738E+01 ( 81.492eV) 0.2988862E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810466E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349510E+01 ( 63.934eV) 0.2213728E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964819E+01 ( 53.466eV) 0.1958802E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739058E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356388E+01 ( 36.909eV) 0.1302593E+01 ( 35.446eV) 0.1002114E+01 ( 27.269eV) 0.1001002E+01 ( 27.239eV) 0.8304299E+00 ( 22.597eV) 0.6834490E+00 ( 18.598eV) 0.3147916E+00 ( 8.566eV) 0.3040130E+00 ( 8.273eV) 0.2393767E+00 ( 6.514eV) -0.1516041E+00 ( -4.125eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 989 == == Optimizing Brillouin Zone Point: 990 == == Optimizing Brillouin Zone Point: 991 == == Optimizing Brillouin Zone Point: 992 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.747890E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.850874E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.187100E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.187704E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 989 pathlength=271.975705 k =< 0.818 0.091 0.727> . =< 1.187 0.121 0.691> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551015E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485407E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091394E+01 ( 84.122eV) 0.2998012E+01 ( 81.581eV) 0.2947673E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482547E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763780E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330677E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626718E+00 ( 26.196eV) 0.9275273E+00 ( 25.240eV) 0.8926733E+00 ( 24.291eV) 0.7125628E+00 ( 19.390eV) 0.3635905E+00 ( 9.894eV) 0.3051936E+00 ( 8.305eV) 0.2684765E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) Brillouin zone point: 990 pathlength=272.123784 k =< 0.909 0.091 0.727> . =< 1.326 0.121 0.642> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627956E+01 ( 98.723eV) 0.3522549E+01 ( 95.854eV) 0.3458485E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685712E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120025E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859085E+00 ( 26.828eV) 0.9004628E+00 ( 24.503eV) 0.8574543E+00 ( 23.333eV) 0.7649925E+00 ( 20.817eV) 0.4145526E+00 ( 11.281eV) 0.3311290E+00 ( 9.011eV) 0.2412089E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 991 pathlength=273.660291 k =< 0.000 0.182 0.727> . =< -0.140 0.242 1.086> orbital energies: 0.3627122E+01 ( 98.700eV) 0.3579736E+01 ( 97.410eV) 0.3563061E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009193E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122686E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420565E+01 ( 38.656eV) 0.1274735E+01 ( 34.688eV) 0.1270506E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192399E+00 ( 25.014eV) 0.8457376E+00 ( 23.014eV) 0.8157478E+00 ( 22.198eV) 0.4071915E+00 ( 11.080eV) 0.2781339E+00 ( 7.568eV) 0.1767205E+00 ( 4.809eV) -0.1523609E+00 ( -4.146eV) Brillouin zone point: 992 pathlength=273.808370 k =< 0.091 0.182 0.727> . =< 0.000 0.242 1.037> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282024E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604616E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068578E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249437E+00 ( 25.169eV) 0.8532658E+00 ( 23.219eV) 0.7952113E+00 ( 21.639eV) 0.3834247E+00 ( 10.434eV) 0.3191819E+00 ( 8.685eV) 0.1368756E+00 ( 3.725eV) -0.1390692E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 993 == == Optimizing Brillouin Zone Point: 994 == == Optimizing Brillouin Zone Point: 995 == == Optimizing Brillouin Zone Point: 996 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.183398E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.200053E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.118322E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106649E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 993 pathlength=273.956450 k =< 0.182 0.182 0.727> . =< 0.140 0.242 0.987> orbital energies: 0.3536016E+01 ( 96.221eV) 0.3494573E+01 ( 95.093eV) 0.3421229E+01 ( 93.097eV) 0.3380627E+01 ( 91.992eV) 0.3277845E+01 ( 89.195eV) 0.3093829E+01 ( 84.188eV) 0.3015986E+01 ( 82.070eV) 0.2961044E+01 ( 80.575eV) 0.2847517E+01 ( 77.485eV) 0.2759185E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552105E+01 ( 69.447eV) 0.2541014E+01 ( 69.145eV) 0.2357090E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092796E+01 ( 56.948eV) 0.2076917E+01 ( 56.516eV) 0.1816578E+01 ( 49.432eV) 0.1567978E+01 ( 42.667eV) 0.1535370E+01 ( 41.780eV) 0.1368968E+01 ( 37.252eV) 0.1279856E+01 ( 34.827eV) 0.9849796E+00 ( 26.803eV) 0.9388767E+00 ( 25.548eV) 0.9241897E+00 ( 25.149eV) 0.7543808E+00 ( 20.528eV) 0.3444791E+00 ( 9.374eV) 0.3203693E+00 ( 8.718eV) 0.1088665E+00 ( 2.962eV) -0.1102271E+00 ( -2.999eV) Brillouin zone point: 994 pathlength=274.104529 k =< 0.273 0.182 0.727> . =< 0.279 0.242 0.938> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363498E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824974E+01 ( 76.872eV) 0.2684638E+01 ( 73.053eV) 0.2647655E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242288E+01 ( 61.016eV) 0.2114716E+01 ( 57.545eV) 0.2050699E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525853E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708478E+00 ( 26.418eV) 0.9080321E+00 ( 24.709eV) 0.7751672E+00 ( 21.094eV) 0.3154699E+00 ( 8.584eV) 0.2588735E+00 ( 7.044eV) 0.9538012E-01 ( 2.595eV) -0.6747160E-01 ( -1.836eV) Brillouin zone point: 995 pathlength=274.252608 k =< 0.364 0.182 0.727> . =< 0.419 0.242 0.888> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521489E+01 ( 68.614eV) 0.2459394E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367858E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752317E+00 ( 26.538eV) 0.8851511E+00 ( 24.086eV) 0.8412947E+00 ( 22.893eV) 0.2675862E+00 ( 7.281eV) 0.1959016E+00 ( 5.331eV) 0.9417918E-01 ( 2.563eV) -0.1472729E-01 ( -0.401eV) Brillouin zone point: 996 pathlength=274.400687 k =< 0.455 0.182 0.727> . =< 0.558 0.242 0.839> orbital energies: 0.3660728E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105656E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689717E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232624E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917845E+00 ( 26.988eV) 0.9774637E+00 ( 26.598eV) 0.9252882E+00 ( 25.179eV) 0.8453609E+00 ( 23.004eV) 0.2289174E+00 ( 6.229eV) 0.1696862E+00 ( 4.617eV) 0.7961223E-01 ( 2.166eV) 0.3651184E-01 ( 0.994eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 997 == == Optimizing Brillouin Zone Point: 998 == == Optimizing Brillouin Zone Point: 999 == == Optimizing Brillouin Zone Point: 1000 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.866331E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.638457E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.671027E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.705507E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 997 pathlength=274.548766 k =< 0.545 0.182 0.727> . =< 0.698 0.242 0.790> orbital energies: 0.3729589E+01 ( 101.488eV) 0.3479397E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991957E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570168E+01 ( 69.938eV) 0.2447632E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339146E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938021E+00 ( 27.043eV) 0.8451246E+00 ( 22.997eV) 0.8211539E+00 ( 22.345eV) 0.2231003E+00 ( 6.071eV) 0.1984527E+00 ( 5.400eV) 0.9540691E-01 ( 2.596eV) 0.1101596E-01 ( 0.300eV) Brillouin zone point: 998 pathlength=274.696845 k =< 0.636 0.182 0.727> . =< 0.838 0.242 0.740> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596425E+01 ( 97.864eV) 0.3428707E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078976E+01 ( 83.784eV) 0.3018832E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549400E+01 ( 69.373eV) 0.2425674E+01 ( 66.006eV) 0.2414368E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001019E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716565E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365505E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007654E+01 ( 27.420eV) 0.8416469E+00 ( 22.903eV) 0.7424675E+00 ( 20.204eV) 0.2744100E+00 ( 7.467eV) 0.2176666E+00 ( 5.923eV) 0.1299352E+00 ( 3.536eV) -0.4717944E-01 ( -1.284eV) Brillouin zone point: 999 pathlength=274.844925 k =< 0.727 0.182 0.727> . =< 0.977 0.242 0.691> orbital energies: 0.3595611E+01 ( 97.842eV) 0.3593605E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273637E+01 ( 89.081eV) 0.3018721E+01 ( 82.144eV) 0.3015052E+01 ( 82.044eV) 0.2950955E+01 ( 80.300eV) 0.2803424E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709453E+01 ( 73.729eV) 0.2529413E+01 ( 68.829eV) 0.2351045E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198191E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008013E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596203E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304695E+01 ( 35.503eV) 0.1020628E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8606000E+00 ( 23.418eV) 0.7133557E+00 ( 19.412eV) 0.3089346E+00 ( 8.407eV) 0.2585207E+00 ( 7.035eV) 0.1561558E+00 ( 4.249eV) -0.9582120E-01 ( -2.607eV) Brillouin zone point: 1000 pathlength=274.993004 k =< 0.818 0.182 0.727> . =< 1.117 0.242 0.642> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301338E+01 ( 35.411eV) 0.1004669E+01 ( 27.339eV) 0.9357471E+00 ( 25.463eV) 0.8928305E+00 ( 24.295eV) 0.7510045E+00 ( 20.436eV) 0.3331611E+00 ( 9.066eV) 0.2762764E+00 ( 7.518eV) 0.1847574E+00 ( 5.028eV) -0.1304447E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1001 == == Optimizing Brillouin Zone Point: 1002 == == Optimizing Brillouin Zone Point: 1003 == == Optimizing Brillouin Zone Point: 1004 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.857740E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.171567E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.176427E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.190003E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1001 pathlength=275.141083 k =< 0.909 0.182 0.727> . =< 1.256 0.242 0.592> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585213E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150912E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144091E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773039E+00 ( 26.594eV) 0.9670305E+00 ( 26.314eV) 0.8447390E+00 ( 22.987eV) 0.8129449E+00 ( 22.122eV) 0.3835559E+00 ( 10.437eV) 0.2479712E+00 ( 6.748eV) 0.2099893E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) Brillouin zone point: 1002 pathlength=276.677590 k =< 0.000 0.273 0.727> . =< -0.209 0.363 1.037> orbital energies: 0.3690463E+01 ( 100.423eV) 0.3495922E+01 ( 95.130eV) 0.3394917E+01 ( 92.381eV) 0.3361807E+01 ( 91.480eV) 0.3134174E+01 ( 85.286eV) 0.3053137E+01 ( 83.081eV) 0.2952429E+01 ( 80.340eV) 0.2939086E+01 ( 79.977eV) 0.2837646E+01 ( 77.217eV) 0.2703954E+01 ( 73.579eV) 0.2638202E+01 ( 71.790eV) 0.2594343E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424120E+01 ( 65.964eV) 0.2120564E+01 ( 57.704eV) 0.2107322E+01 ( 57.344eV) 0.2073037E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744669E+01 ( 47.475eV) 0.1440543E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197902E+01 ( 32.597eV) 0.1035841E+01 ( 28.187eV) 0.9995917E+00 ( 27.200eV) 0.9054156E+00 ( 24.638eV) 0.7856056E+00 ( 21.378eV) 0.3717033E+00 ( 10.115eV) 0.1960333E+00 ( 5.334eV) 0.1561327E+00 ( 4.249eV) -0.9729985E-01 ( -2.648eV) Brillouin zone point: 1003 pathlength=276.825669 k =< 0.091 0.273 0.727> . =< -0.070 0.363 0.987> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951960E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463706E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922749E+00 ( 27.001eV) 0.8635434E+00 ( 23.498eV) 0.8170772E+00 ( 22.234eV) 0.3490112E+00 ( 9.497eV) 0.2317164E+00 ( 6.305eV) 0.1265174E+00 ( 3.443eV) -0.8968513E-01 ( -2.440eV) Brillouin zone point: 1004 pathlength=276.973749 k =< 0.182 0.273 0.727> . =< 0.070 0.363 0.938> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447238E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114716E+01 ( 57.545eV) 0.2050700E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525854E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708480E+00 ( 26.418eV) 0.9080326E+00 ( 24.709eV) 0.7751673E+00 ( 21.094eV) 0.3154702E+00 ( 8.584eV) 0.2588732E+00 ( 7.044eV) 0.9538019E-01 ( 2.595eV) -0.6747121E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1005 == == Optimizing Brillouin Zone Point: 1006 == == Optimizing Brillouin Zone Point: 1007 == == Optimizing Brillouin Zone Point: 1008 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.198689E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.114794E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.888709E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.803533E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1005 pathlength=277.121828 k =< 0.273 0.273 0.727> . =< 0.209 0.363 0.888> orbital energies: 0.3517458E+01 ( 95.716eV) 0.3469514E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281078E+01 ( 89.283eV) 0.3163125E+01 ( 86.074eV) 0.3127898E+01 ( 85.115eV) 0.3030428E+01 ( 82.463eV) 0.2823258E+01 ( 76.825eV) 0.2754390E+01 ( 74.951eV) 0.2740887E+01 ( 74.584eV) 0.2595230E+01 ( 70.620eV) 0.2506857E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356977E+01 ( 64.137eV) 0.2315878E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065187E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489654E+01 ( 40.536eV) 0.1409592E+01 ( 38.357eV) 0.1230119E+01 ( 33.474eV) 0.1026815E+01 ( 27.941eV) 0.9930390E+00 ( 27.022eV) 0.9481815E+00 ( 25.802eV) 0.7324391E+00 ( 19.931eV) 0.3175484E+00 ( 8.641eV) 0.2184172E+00 ( 5.943eV) 0.7870587E-01 ( 2.142eV) -0.3316441E-01 ( -0.902eV) Brillouin zone point: 1006 pathlength=277.269907 k =< 0.364 0.273 0.727> . =< 0.349 0.363 0.839> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024121E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594624E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267175E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889837E+00 ( 26.912eV) 0.9375999E+00 ( 25.514eV) 0.7623234E+00 ( 20.744eV) 0.2854245E+00 ( 7.767eV) 0.1755512E+00 ( 4.777eV) 0.7781680E-01 ( 2.118eV) 0.6234066E-02 ( 0.170eV) Brillouin zone point: 1007 pathlength=277.417986 k =< 0.455 0.273 0.727> . =< 0.489 0.363 0.790> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035456E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917811E+00 ( 26.988eV) 0.9774632E+00 ( 26.598eV) 0.9252886E+00 ( 25.179eV) 0.8453630E+00 ( 23.004eV) 0.2289215E+00 ( 6.229eV) 0.1696836E+00 ( 4.617eV) 0.7961068E-01 ( 2.166eV) 0.3651212E-01 ( 0.994eV) Brillouin zone point: 1008 pathlength=277.566065 k =< 0.545 0.273 0.727> . =< 0.628 0.363 0.740> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035456E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917807E+00 ( 26.988eV) 0.9774635E+00 ( 26.598eV) 0.9252887E+00 ( 25.179eV) 0.8453629E+00 ( 23.004eV) 0.2289216E+00 ( 6.229eV) 0.1696834E+00 ( 4.617eV) 0.7961084E-01 ( 2.166eV) 0.3651203E-01 ( 0.994eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1009 == == Optimizing Brillouin Zone Point: 1010 == == Optimizing Brillouin Zone Point: 1011 == == Optimizing Brillouin Zone Point: 1012 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.790285E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.744574E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.744317E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.772768E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 1.111631895806719E-009 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed Brillouin zone point: 1009 pathlength=277.714144 k =< 0.636 0.273 0.727> . =< 0.768 0.363 0.691> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024122E+01 ( 82.291eV) 0.2832115E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418596E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267175E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889836E+00 ( 26.912eV) 0.9376001E+00 ( 25.514eV) 0.7623230E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755513E+00 ( 4.777eV) 0.7781677E-01 ( 2.118eV) 0.6233435E-02 ( 0.170eV) Brillouin zone point: 1010 pathlength=277.862224 k =< 0.727 0.273 0.727> . =< 0.907 0.363 0.642> orbital energies: 0.3517457E+01 ( 95.716eV) 0.3469515E+01 ( 94.411eV) 0.3341923E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163124E+01 ( 86.074eV) 0.3127899E+01 ( 85.115eV) 0.3030429E+01 ( 82.463eV) 0.2823258E+01 ( 76.825eV) 0.2754390E+01 ( 74.951eV) 0.2740887E+01 ( 74.584eV) 0.2595230E+01 ( 70.620eV) 0.2506857E+01 ( 68.216eV) 0.2377044E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315877E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065187E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409592E+01 ( 38.357eV) 0.1230119E+01 ( 33.473eV) 0.1026815E+01 ( 27.941eV) 0.9930397E+00 ( 27.022eV) 0.9481810E+00 ( 25.802eV) 0.7324390E+00 ( 19.931eV) 0.3175486E+00 ( 8.641eV) 0.2184172E+00 ( 5.943eV) 0.7870579E-01 ( 2.142eV) -0.3316436E-01 ( -0.902eV) Brillouin zone point: 1011 pathlength=278.010303 k =< 0.818 0.273 0.727> . =< 1.047 0.363 0.592> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114716E+01 ( 57.545eV) 0.2050699E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525854E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708480E+00 ( 26.418eV) 0.9080326E+00 ( 24.709eV) 0.7751674E+00 ( 21.094eV) 0.3154698E+00 ( 8.584eV) 0.2588738E+00 ( 7.044eV) 0.9538008E-01 ( 2.595eV) -0.6747129E-01 ( -1.836eV) Brillouin zone point: 1012 pathlength=278.158382 k =< 0.909 0.273 0.727> . =< 1.187 0.363 0.543> orbital energies: 0.3583417E+01 ( 97.510eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951960E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696928E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463706E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922745E+00 ( 27.001eV) 0.8635438E+00 ( 23.498eV) 0.8170777E+00 ( 22.234eV) 0.3490112E+00 ( 9.497eV) 0.2317166E+00 ( 6.305eV) 0.1265175E+00 ( 3.443eV) -0.8968489E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1013 == == Optimizing Brillouin Zone Point: 1014 == == Optimizing Brillouin Zone Point: 1015 == == Optimizing Brillouin Zone Point: 1016 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.168369E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.166769E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.173386E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.170637E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1013 pathlength=279.694889 k =< 0.000 0.364 0.727> . =< -0.279 0.484 0.987> orbital energies: 0.3591151E+01 ( 97.721eV) 0.3453030E+01 ( 93.962eV) 0.3396536E+01 ( 92.425eV) 0.3227368E+01 ( 87.822eV) 0.3082292E+01 ( 83.874eV) 0.3073867E+01 ( 83.645eV) 0.2915508E+01 ( 79.336eV) 0.2908783E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620433E+01 ( 71.306eV) 0.2539355E+01 ( 69.100eV) 0.2497006E+01 ( 67.948eV) 0.2392235E+01 ( 65.097eV) 0.2275135E+01 ( 61.910eV) 0.2133812E+01 ( 58.064eV) 0.2000991E+01 ( 54.450eV) 0.1997053E+01 ( 54.343eV) 0.1720839E+01 ( 46.827eV) 0.1437947E+01 ( 39.129eV) 0.1377423E+01 ( 37.482eV) 0.1150589E+01 ( 31.309eV) 0.1050833E+01 ( 28.595eV) 0.1020502E+01 ( 27.769eV) 0.9575234E+00 ( 26.056eV) 0.7551913E+00 ( 20.550eV) 0.3395169E+00 ( 9.239eV) 0.1928174E+00 ( 5.247eV) 0.8371259E-01 ( 2.278eV) -0.3527193E-01 ( -0.960eV) Brillouin zone point: 1014 pathlength=279.842968 k =< 0.091 0.364 0.727> . =< -0.140 0.484 0.938> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522804E+01 ( 95.861eV) 0.3396025E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074251E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999579E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605019E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455171E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176589E+01 ( 59.228eV) 0.2044969E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350374E+00 ( 25.444eV) 0.7872020E+00 ( 21.421eV) 0.3123935E+00 ( 8.501eV) 0.1646370E+00 ( 4.480eV) 0.1132932E+00 ( 3.083eV) -0.3024852E-01 ( -0.823eV) Brillouin zone point: 1015 pathlength=279.991047 k =< 0.182 0.364 0.727> . =< 0.000 0.484 0.888> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391468E+01 ( 92.287eV) 0.3334772E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521489E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252998E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367857E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752317E+00 ( 26.538eV) 0.8851519E+00 ( 24.086eV) 0.8412945E+00 ( 22.893eV) 0.2675869E+00 ( 7.281eV) 0.1959015E+00 ( 5.331eV) 0.9417889E-01 ( 2.563eV) -0.1472759E-01 ( -0.401eV) Brillouin zone point: 1016 pathlength=280.139127 k =< 0.273 0.364 0.727> . =< 0.140 0.484 0.839> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024122E+01 ( 82.291eV) 0.2832114E+01 ( 77.066eV) 0.2767884E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594624E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418596E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267174E+01 ( 61.693eV) 0.2215562E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889838E+00 ( 26.912eV) 0.9376000E+00 ( 25.514eV) 0.7623233E+00 ( 20.744eV) 0.2854245E+00 ( 7.767eV) 0.1755515E+00 ( 4.777eV) 0.7781671E-01 ( 2.118eV) 0.6233918E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1017 == == Optimizing Brillouin Zone Point: 1018 == == Optimizing Brillouin Zone Point: 1019 == == Optimizing Brillouin Zone Point: 1020 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.826312E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.842519E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.797388E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.755947E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1017 pathlength=280.287206 k =< 0.364 0.364 0.727> . =< 0.279 0.484 0.790> orbital energies: 0.3642689E+01 ( 99.123eV) 0.3450411E+01 ( 93.891eV) 0.3419967E+01 ( 93.063eV) 0.3317862E+01 ( 90.284eV) 0.3087153E+01 ( 84.006eV) 0.3083981E+01 ( 83.920eV) 0.2970689E+01 ( 80.837eV) 0.2897580E+01 ( 78.848eV) 0.2664782E+01 ( 72.513eV) 0.2652397E+01 ( 72.176eV) 0.2598643E+01 ( 70.713eV) 0.2447415E+01 ( 66.598eV) 0.2436234E+01 ( 66.294eV) 0.2313800E+01 ( 62.962eV) 0.2276011E+01 ( 61.934eV) 0.2213728E+01 ( 60.239eV) 0.2044342E+01 ( 55.630eV) 0.1988767E+01 ( 54.118eV) 0.1782752E+01 ( 48.512eV) 0.1447326E+01 ( 39.384eV) 0.1425371E+01 ( 38.787eV) 0.1183081E+01 ( 32.194eV) 0.1083771E+01 ( 29.491eV) 0.1026485E+01 ( 27.932eV) 0.9362829E+00 ( 25.478eV) 0.7241048E+00 ( 19.704eV) 0.3081959E+00 ( 8.387eV) 0.1499890E+00 ( 4.081eV) 0.7689475E-01 ( 2.092eV) 0.1670514E-01 ( 0.455eV) Brillouin zone point: 1018 pathlength=280.435285 k =< 0.455 0.364 0.727> . =< 0.419 0.484 0.740> orbital energies: 0.3554157E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243410E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024121E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889864E+00 ( 26.912eV) 0.9375997E+00 ( 25.514eV) 0.7623240E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755549E+00 ( 4.777eV) 0.7781322E-01 ( 2.117eV) 0.6233899E-02 ( 0.170eV) Brillouin zone point: 1019 pathlength=280.583364 k =< 0.545 0.364 0.727> . =< 0.558 0.484 0.691> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391470E+01 ( 92.287eV) 0.3334772E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108925E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995672E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047586E+01 ( 28.506eV) 0.9752317E+00 ( 26.538eV) 0.8851540E+00 ( 24.086eV) 0.8412970E+00 ( 22.893eV) 0.2675895E+00 ( 7.282eV) 0.1959034E+00 ( 5.331eV) 0.9417562E-01 ( 2.563eV) -0.1472761E-01 ( -0.401eV) Brillouin zone point: 1020 pathlength=280.731443 k =< 0.636 0.364 0.727> . =< 0.698 0.484 0.642> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999581E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528048E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214780E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044973E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039017E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350443E+00 ( 25.444eV) 0.7872027E+00 ( 21.421eV) 0.3123989E+00 ( 8.501eV) 0.1646355E+00 ( 4.480eV) 0.1132919E+00 ( 3.083eV) -0.3024903E-01 ( -0.823eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1021 == == Optimizing Brillouin Zone Point: 1022 == == Optimizing Brillouin Zone Point: 1023 == == Optimizing Brillouin Zone Point: 1024 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.881243E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.881100E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.791726E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.172841E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 0.927476946795879 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 4.411212830859924E-009 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1021 pathlength=280.879522 k =< 0.727 0.364 0.727> . =< 0.838 0.484 0.592> orbital energies: 0.3591149E+01 ( 97.721eV) 0.3453040E+01 ( 93.963eV) 0.3396533E+01 ( 92.425eV) 0.3227366E+01 ( 87.822eV) 0.3082290E+01 ( 83.874eV) 0.3073876E+01 ( 83.645eV) 0.2915510E+01 ( 79.336eV) 0.2908784E+01 ( 79.153eV) 0.2778646E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620437E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497001E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275128E+01 ( 61.910eV) 0.2133810E+01 ( 58.064eV) 0.2000990E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720839E+01 ( 46.827eV) 0.1437943E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150590E+01 ( 31.309eV) 0.1050827E+01 ( 28.595eV) 0.1020495E+01 ( 27.769eV) 0.9575319E+00 ( 26.056eV) 0.7551908E+00 ( 20.550eV) 0.3395228E+00 ( 9.239eV) 0.1928138E+00 ( 5.247eV) 0.8371299E-01 ( 2.278eV) -0.3527247E-01 ( -0.960eV) Brillouin zone point: 1022 pathlength=281.027602 k =< 0.818 0.364 0.727> . =< 0.977 0.484 0.543> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467899E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028283E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451172E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056482E+01 ( 55.960eV) 0.1945940E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476278E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008726E+01 ( 27.449eV) 0.8936565E+00 ( 24.318eV) 0.7933563E+00 ( 21.588eV) 0.3232432E+00 ( 8.796eV) 0.2409945E+00 ( 6.558eV) 0.5429525E-01 ( 1.477eV) -0.3281651E-01 ( -0.893eV) Brillouin zone point: 1023 pathlength=281.175681 k =< 0.909 0.364 0.727> . =< 1.117 0.484 0.494> orbital energies: 0.3581078E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597775E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936548E+00 ( 24.318eV) 0.7933569E+00 ( 21.589eV) 0.3232393E+00 ( 8.796eV) 0.2409976E+00 ( 6.558eV) 0.5429419E-01 ( 1.477eV) -0.3281578E-01 ( -0.893eV) Brillouin zone point: 1024 pathlength=282.712188 k =< 0.000 0.455 0.727> . =< -0.349 0.605 0.938> orbital energies: 0.3517463E+01 ( 95.716eV) 0.3469508E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163121E+01 ( 86.074eV) 0.3127901E+01 ( 85.115eV) 0.3030420E+01 ( 82.463eV) 0.2823256E+01 ( 76.825eV) 0.2754387E+01 ( 74.951eV) 0.2740885E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506861E+01 ( 68.216eV) 0.2377042E+01 ( 64.683eV) 0.2356976E+01 ( 64.137eV) 0.2315875E+01 ( 63.019eV) 0.2174937E+01 ( 59.184eV) 0.2065191E+01 ( 56.197eV) 0.1899519E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489650E+01 ( 40.536eV) 0.1409594E+01 ( 38.357eV) 0.1230115E+01 ( 33.473eV) 0.1026825E+01 ( 27.942eV) 0.9930320E+00 ( 27.022eV) 0.9481845E+00 ( 25.802eV) 0.7324396E+00 ( 19.931eV) 0.3175428E+00 ( 8.641eV) 0.2184211E+00 ( 5.944eV) 0.7870628E-01 ( 2.142eV) -0.3316470E-01 ( -0.902eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1025 == == Optimizing Brillouin Zone Point: 1026 == == Optimizing Brillouin Zone Point: 1027 == == Optimizing Brillouin Zone Point: 1028 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.170398E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.173886E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.182501E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.789558E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1025 pathlength=282.860267 k =< 0.091 0.455 0.727> . =< -0.209 0.605 0.888> orbital energies: 0.3554160E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084022E+01 ( 83.921eV) 0.3060529E+01 ( 83.282eV) 0.3024119E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654001E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321801E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060619E+01 ( 28.861eV) 0.9889794E+00 ( 26.912eV) 0.9376035E+00 ( 25.514eV) 0.7623223E+00 ( 20.744eV) 0.2854192E+00 ( 7.767eV) 0.1755552E+00 ( 4.777eV) 0.7781647E-01 ( 2.118eV) 0.6234295E-02 ( 0.170eV) Brillouin zone point: 1026 pathlength=283.008346 k =< 0.182 0.455 0.727> . =< -0.070 0.605 0.839> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105654E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020762E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232624E+01 ( 60.753eV) 0.2183662E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055719E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917849E+00 ( 26.988eV) 0.9774635E+00 ( 26.598eV) 0.9252880E+00 ( 25.179eV) 0.8453609E+00 ( 23.004eV) 0.2289177E+00 ( 6.229eV) 0.1696859E+00 ( 4.617eV) 0.7961177E-01 ( 2.166eV) 0.3651189E-01 ( 0.994eV) Brillouin zone point: 1027 pathlength=283.156426 k =< 0.273 0.455 0.727> . =< 0.070 0.605 0.790> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664408E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341046E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183666E+01 ( 59.421eV) 0.2120654E+01 ( 57.706eV) 0.2055719E+01 ( 55.939eV) 0.1694006E+01 ( 46.097eV) 0.1586474E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917812E+00 ( 26.988eV) 0.9774634E+00 ( 26.598eV) 0.9252887E+00 ( 25.179eV) 0.8453631E+00 ( 23.004eV) 0.2289215E+00 ( 6.229eV) 0.1696837E+00 ( 4.617eV) 0.7961069E-01 ( 2.166eV) 0.3651215E-01 ( 0.994eV) Brillouin zone point: 1028 pathlength=283.304505 k =< 0.364 0.455 0.727> . =< 0.209 0.605 0.740> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243410E+01 ( 88.258eV) 0.3084022E+01 ( 83.921eV) 0.3060534E+01 ( 83.282eV) 0.3024120E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594626E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321804E+01 ( 63.180eV) 0.2267176E+01 ( 61.693eV) 0.2215561E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000247E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387674E+01 ( 37.761eV) 0.1207489E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889862E+00 ( 26.912eV) 0.9375997E+00 ( 25.514eV) 0.7623240E+00 ( 20.744eV) 0.2854246E+00 ( 7.767eV) 0.1755549E+00 ( 4.777eV) 0.7781323E-01 ( 2.117eV) 0.6233866E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1029 == == Optimizing Brillouin Zone Point: 1030 == == Optimizing Brillouin Zone Point: 1031 == == Optimizing Brillouin Zone Point: 1032 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.743888E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.743947E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.772891E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.829083E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1029 pathlength=283.452584 k =< 0.455 0.455 0.727> . =< 0.349 0.605 0.691> orbital energies: 0.3517458E+01 ( 95.716eV) 0.3469515E+01 ( 94.411eV) 0.3341920E+01 ( 90.939eV) 0.3281075E+01 ( 89.283eV) 0.3163124E+01 ( 86.074eV) 0.3127903E+01 ( 85.115eV) 0.3030427E+01 ( 82.463eV) 0.2823254E+01 ( 76.825eV) 0.2754391E+01 ( 74.951eV) 0.2740886E+01 ( 74.584eV) 0.2595234E+01 ( 70.620eV) 0.2506860E+01 ( 68.216eV) 0.2377045E+01 ( 64.683eV) 0.2356977E+01 ( 64.137eV) 0.2315877E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065192E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696071E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409588E+01 ( 38.357eV) 0.1230106E+01 ( 33.473eV) 0.1026823E+01 ( 27.942eV) 0.9930395E+00 ( 27.022eV) 0.9481803E+00 ( 25.802eV) 0.7324408E+00 ( 19.931eV) 0.3175484E+00 ( 8.641eV) 0.2184220E+00 ( 5.944eV) 0.7870227E-01 ( 2.142eV) -0.3316452E-01 ( -0.902eV) Brillouin zone point: 1030 pathlength=283.600663 k =< 0.545 0.455 0.727> . =< 0.489 0.605 0.642> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824971E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490611E+01 ( 67.774eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114721E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525851E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238170E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708493E+00 ( 26.418eV) 0.9080335E+00 ( 24.709eV) 0.7751704E+00 ( 21.094eV) 0.3154711E+00 ( 8.584eV) 0.2588778E+00 ( 7.044eV) 0.9537679E-01 ( 2.595eV) -0.6747176E-01 ( -1.836eV) Brillouin zone point: 1031 pathlength=283.748742 k =< 0.636 0.455 0.727> . =< 0.628 0.605 0.592> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424595E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696932E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180853E+01 ( 59.344eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214796E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922779E+00 ( 27.001eV) 0.8635478E+00 ( 23.499eV) 0.8170793E+00 ( 22.234eV) 0.3490164E+00 ( 9.497eV) 0.2317177E+00 ( 6.305eV) 0.1265141E+00 ( 3.443eV) -0.8968545E-01 ( -2.440eV) Brillouin zone point: 1032 pathlength=283.896821 k =< 0.727 0.455 0.727> . =< 0.768 0.605 0.543> orbital energies: 0.3690462E+01 ( 100.423eV) 0.3495933E+01 ( 95.130eV) 0.3394910E+01 ( 92.381eV) 0.3361809E+01 ( 91.480eV) 0.3134171E+01 ( 85.286eV) 0.3053143E+01 ( 83.081eV) 0.2952432E+01 ( 80.340eV) 0.2939085E+01 ( 79.977eV) 0.2837647E+01 ( 77.217eV) 0.2703955E+01 ( 73.579eV) 0.2638200E+01 ( 71.790eV) 0.2594349E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424121E+01 ( 65.964eV) 0.2120562E+01 ( 57.704eV) 0.2107319E+01 ( 57.344eV) 0.2073045E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744669E+01 ( 47.475eV) 0.1440538E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197894E+01 ( 32.597eV) 0.1035836E+01 ( 28.187eV) 0.9995906E+00 ( 27.200eV) 0.9054236E+00 ( 24.638eV) 0.7856053E+00 ( 21.378eV) 0.3717095E+00 ( 10.115eV) 0.1960321E+00 ( 5.334eV) 0.1561310E+00 ( 4.249eV) -0.9730040E-01 ( -2.648eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1033 == == Optimizing Brillouin Zone Point: 1034 == == Optimizing Brillouin Zone Point: 1035 == == Optimizing Brillouin Zone Point: 1036 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.100861E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.963508E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.163752E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.180912E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1033 pathlength=284.044901 k =< 0.818 0.455 0.727> . =< 0.907 0.605 0.494> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951963E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337724E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922741E+00 ( 27.001eV) 0.8635471E+00 ( 23.498eV) 0.8170774E+00 ( 22.234eV) 0.3490163E+00 ( 9.497eV) 0.2317128E+00 ( 6.305eV) 0.1265178E+00 ( 3.443eV) -0.8968561E-01 ( -2.440eV) Brillouin zone point: 1034 pathlength=284.192980 k =< 0.909 0.455 0.727> . =< 1.047 0.605 0.444> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647656E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708518E+00 ( 26.418eV) 0.9080322E+00 ( 24.709eV) 0.7751689E+00 ( 21.094eV) 0.3154692E+00 ( 8.584eV) 0.2588738E+00 ( 7.044eV) 0.9538060E-01 ( 2.595eV) -0.6747182E-01 ( -1.836eV) Brillouin zone point: 1035 pathlength=285.729487 k =< 0.000 0.545 0.727> . =< -0.419 0.725 0.888> orbital energies: 0.3595608E+01 ( 97.842eV) 0.3593607E+01 ( 97.788eV) 0.3452111E+01 ( 93.937eV) 0.3348645E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018695E+01 ( 82.144eV) 0.3015069E+01 ( 82.045eV) 0.2950958E+01 ( 80.300eV) 0.2803420E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709458E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351043E+01 ( 63.976eV) 0.2288564E+01 ( 62.275eV) 0.2198195E+01 ( 59.816eV) 0.2105267E+01 ( 57.288eV) 0.2008017E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702460E+01 ( 46.327eV) 0.1596199E+01 ( 43.435eV) 0.1365293E+01 ( 37.152eV) 0.1304691E+01 ( 35.503eV) 0.1020639E+01 ( 27.773eV) 0.1009676E+01 ( 27.475eV) 0.8606022E+00 ( 23.418eV) 0.7133568E+00 ( 19.412eV) 0.3089288E+00 ( 8.406eV) 0.2585256E+00 ( 7.035eV) 0.1561560E+00 ( 4.249eV) -0.9582112E-01 ( -2.607eV) Brillouin zone point: 1036 pathlength=285.877566 k =< 0.091 0.545 0.727> . =< -0.279 0.725 0.839> orbital energies: 0.3617068E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315817E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779752E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414361E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255775E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001022E+01 ( 54.451eV) 0.1944733E+01 ( 52.919eV) 0.1716569E+01 ( 46.711eV) 0.1594032E+01 ( 43.376eV) 0.1365508E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081061E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416492E+00 ( 22.903eV) 0.7424671E+00 ( 20.204eV) 0.2744048E+00 ( 7.467eV) 0.2176716E+00 ( 5.923eV) 0.1299348E+00 ( 3.536eV) -0.4717993E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1037 == == Optimizing Brillouin Zone Point: 1038 == == Optimizing Brillouin Zone Point: 1039 == == Optimizing Brillouin Zone Point: 1040 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.188549E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.191763E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.848868E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.734075E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1037 pathlength=286.025645 k =< 0.182 0.545 0.727> . =< -0.140 0.725 0.790> orbital energies: 0.3729589E+01 ( 101.488eV) 0.3479397E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098094E+01 ( 84.304eV) 0.3049872E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658175E+01 ( 72.333eV) 0.2570167E+01 ( 69.938eV) 0.2447631E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228005E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617924E+01 ( 44.026eV) 0.1339145E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938022E+00 ( 27.043eV) 0.8451282E+00 ( 22.997eV) 0.8211503E+00 ( 22.345eV) 0.2231029E+00 ( 6.071eV) 0.1984504E+00 ( 5.400eV) 0.9540697E-01 ( 2.596eV) 0.1101561E-01 ( 0.300eV) Brillouin zone point: 1038 pathlength=286.173724 k =< 0.273 0.545 0.727> . =< 0.000 0.725 0.740> orbital energies: 0.3660730E+01 ( 99.614eV) 0.3565032E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105657E+01 ( 84.510eV) 0.3039018E+01 ( 82.697eV) 0.3035458E+01 ( 82.600eV) 0.3020760E+01 ( 82.200eV) 0.2972202E+01 ( 80.878eV) 0.2689719E+01 ( 73.192eV) 0.2664409E+01 ( 72.503eV) 0.2582393E+01 ( 70.271eV) 0.2530663E+01 ( 68.863eV) 0.2341048E+01 ( 63.704eV) 0.2312957E+01 ( 62.939eV) 0.2232620E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055717E+01 ( 55.939eV) 0.1694004E+01 ( 46.097eV) 0.1586473E+01 ( 43.170eV) 0.1343639E+01 ( 36.563eV) 0.1255875E+01 ( 34.174eV) 0.9917806E+00 ( 26.988eV) 0.9774637E+00 ( 26.598eV) 0.9252889E+00 ( 25.179eV) 0.8453627E+00 ( 23.004eV) 0.2289215E+00 ( 6.229eV) 0.1696835E+00 ( 4.617eV) 0.7961117E-01 ( 2.166eV) 0.3651178E-01 ( 0.994eV) Brillouin zone point: 1039 pathlength=286.321804 k =< 0.364 0.545 0.727> . =< 0.140 0.725 0.691> orbital energies: 0.3571728E+01 ( 97.192eV) 0.3391470E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992294E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790296E+01 ( 75.928eV) 0.2659157E+01 ( 72.360eV) 0.2542465E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055074E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692626E+01 ( 46.059eV) 0.1543035E+01 ( 41.988eV) 0.1367850E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047586E+01 ( 28.506eV) 0.9752314E+00 ( 26.538eV) 0.8851536E+00 ( 24.086eV) 0.8412972E+00 ( 22.893eV) 0.2675890E+00 ( 7.282eV) 0.1959037E+00 ( 5.331eV) 0.9417557E-01 ( 2.563eV) -0.1472741E-01 ( -0.401eV) Brillouin zone point: 1040 pathlength=286.469883 k =< 0.455 0.545 0.727> . =< 0.279 0.725 0.642> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363500E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684640E+01 ( 73.053eV) 0.2647658E+01 ( 72.047eV) 0.2490608E+01 ( 67.773eV) 0.2470637E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242286E+01 ( 61.016eV) 0.2114720E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891912E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525850E+01 ( 41.521eV) 0.1380492E+01 ( 37.565eV) 0.1238171E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708493E+00 ( 26.418eV) 0.9080333E+00 ( 24.709eV) 0.7751705E+00 ( 21.094eV) 0.3154697E+00 ( 8.584eV) 0.2588791E+00 ( 7.045eV) 0.9537688E-01 ( 2.595eV) -0.6747182E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1041 == == Optimizing Brillouin Zone Point: 1042 == == Optimizing Brillouin Zone Point: 1043 == == Optimizing Brillouin Zone Point: 1044 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.737991E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.756814E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.830069E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.933727E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1041 pathlength=286.617962 k =< 0.545 0.545 0.727> . =< 0.419 0.725 0.592> orbital energies: 0.3536015E+01 ( 96.221eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380626E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093827E+01 ( 84.188eV) 0.3015984E+01 ( 82.070eV) 0.2961046E+01 ( 80.575eV) 0.2847515E+01 ( 77.485eV) 0.2759193E+01 ( 75.082eV) 0.2677932E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541016E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092804E+01 ( 56.949eV) 0.2076919E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567974E+01 ( 42.667eV) 0.1535367E+01 ( 41.780eV) 0.1368959E+01 ( 37.252eV) 0.1279843E+01 ( 34.827eV) 0.9849765E+00 ( 26.803eV) 0.9388822E+00 ( 25.548eV) 0.9241898E+00 ( 25.149eV) 0.7543845E+00 ( 20.528eV) 0.3444791E+00 ( 9.374eV) 0.3203751E+00 ( 8.718eV) 0.1088635E+00 ( 2.962eV) -0.1102275E+00 ( -2.999eV) Brillouin zone point: 1042 pathlength=286.766041 k =< 0.636 0.545 0.727> . =< 0.558 0.725 0.543> orbital energies: 0.3589475E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996583E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549221E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068586E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020243E+01 ( 27.762eV) 0.9249470E+00 ( 25.169eV) 0.8532659E+00 ( 23.219eV) 0.7952173E+00 ( 21.639eV) 0.3834287E+00 ( 10.434eV) 0.3191849E+00 ( 8.686eV) 0.1368721E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) Brillouin zone point: 1043 pathlength=286.914120 k =< 0.727 0.545 0.727> . =< 0.698 0.725 0.494> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579732E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362033E+01 ( 91.486eV) 0.3234146E+01 ( 88.006eV) 0.3189738E+01 ( 86.798eV) 0.3041111E+01 ( 82.753eV) 0.3009194E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831850E+01 ( 77.059eV) 0.2615859E+01 ( 71.182eV) 0.2580281E+01 ( 70.214eV) 0.2492521E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122688E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988677E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672870E+01 ( 45.521eV) 0.1420559E+01 ( 38.656eV) 0.1274744E+01 ( 34.688eV) 0.1270487E+01 ( 34.572eV) 0.1034268E+01 ( 28.144eV) 0.9192404E+00 ( 25.014eV) 0.8457451E+00 ( 23.014eV) 0.8157478E+00 ( 22.198eV) 0.4071980E+00 ( 11.081eV) 0.2781350E+00 ( 7.568eV) 0.1767162E+00 ( 4.809eV) -0.1523612E+00 ( -4.146eV) Brillouin zone point: 1044 pathlength=287.062199 k =< 0.818 0.545 0.727> . =< 0.838 0.725 0.444> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585215E+01 ( 97.559eV) 0.3477382E+01 ( 94.625eV) 0.3462423E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773015E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447389E+00 ( 22.987eV) 0.8129499E+00 ( 22.122eV) 0.3835618E+00 ( 10.437eV) 0.2479699E+00 ( 6.748eV) 0.2099870E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1045 == == Optimizing Brillouin Zone Point: 1046 == == Optimizing Brillouin Zone Point: 1047 == == Optimizing Brillouin Zone Point: 1048 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.103500E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.196017E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.183252E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.190767E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1045 pathlength=287.210279 k =< 0.909 0.545 0.727> . =< 0.977 0.725 0.395> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533151E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388702E+01 ( 92.212eV) 0.3354540E+01 ( 91.282eV) 0.3101403E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958097E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964795E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357461E+00 ( 25.463eV) 0.8928309E+00 ( 24.295eV) 0.7510074E+00 ( 20.436eV) 0.3331644E+00 ( 9.066eV) 0.2762737E+00 ( 7.518eV) 0.1847574E+00 ( 5.028eV) -0.1304451E+00 ( -3.550eV) Brillouin zone point: 1046 pathlength=288.746786 k =< 0.000 0.636 0.727> . =< -0.489 0.846 0.839> orbital energies: 0.3816577E+01 ( 103.855eV) 0.3560159E+01 ( 96.878eV) 0.3484601E+01 ( 94.822eV) 0.3422385E+01 ( 93.129eV) 0.3332986E+01 ( 90.696eV) 0.3033511E+01 ( 82.547eV) 0.2994730E+01 ( 81.491eV) 0.2988861E+01 ( 81.332eV) 0.2892712E+01 ( 78.715eV) 0.2873473E+01 ( 78.192eV) 0.2810470E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213731E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958787E+01 ( 53.302eV) 0.1851766E+01 ( 50.390eV) 0.1739060E+01 ( 47.323eV) 0.1633530E+01 ( 44.451eV) 0.1356386E+01 ( 36.909eV) 0.1302591E+01 ( 35.446eV) 0.1002085E+01 ( 27.268eV) 0.1001032E+01 ( 27.240eV) 0.8304295E+00 ( 22.597eV) 0.6834506E+00 ( 18.598eV) 0.3147857E+00 ( 8.566eV) 0.3040193E+00 ( 8.273eV) 0.2393761E+00 ( 6.514eV) -0.1516042E+00 ( -4.125eV) Brillouin zone point: 1047 pathlength=288.894865 k =< 0.091 0.636 0.727> . =< -0.349 0.846 0.790> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370927E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3023995E+01 ( 82.288eV) 0.3011270E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803106E+01 ( 76.277eV) 0.2631861E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293309E+01 ( 62.405eV) 0.2236638E+01 ( 60.862eV) 0.2205352E+01 ( 60.011eV) 0.2026035E+01 ( 55.132eV) 0.1948997E+01 ( 53.035eV) 0.1870879E+01 ( 50.910eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347288E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059828E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051286E+00 ( 21.909eV) 0.7058400E+00 ( 19.207eV) 0.2885894E+00 ( 7.853eV) 0.2644990E+00 ( 7.197eV) 0.1910714E+00 ( 5.199eV) -0.1058522E+00 ( -2.880eV) Brillouin zone point: 1048 pathlength=289.042944 k =< 0.182 0.636 0.727> . =< -0.209 0.846 0.740> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596425E+01 ( 97.864eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018832E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425680E+01 ( 66.007eV) 0.2414364E+01 ( 65.699eV) 0.2322758E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141782E+01 ( 58.281eV) 0.2001024E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716565E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007655E+01 ( 27.420eV) 0.8416471E+00 ( 22.903eV) 0.7424673E+00 ( 20.204eV) 0.2744099E+00 ( 7.467eV) 0.2176666E+00 ( 5.923eV) 0.1299354E+00 ( 3.536eV) -0.4717991E-01 ( -1.284eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1049 == == Optimizing Brillouin Zone Point: 1050 == == Optimizing Brillouin Zone Point: 1051 == == Optimizing Brillouin Zone Point: 1052 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.209235E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.896675E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.893920E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.720622E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1049 pathlength=289.191023 k =< 0.273 0.636 0.727> . =< -0.070 0.846 0.691> orbital energies: 0.3554158E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243411E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024121E+01 ( 82.291eV) 0.2832115E+01 ( 77.066eV) 0.2767883E+01 ( 75.319eV) 0.2654003E+01 ( 72.220eV) 0.2594625E+01 ( 70.604eV) 0.2460494E+01 ( 66.954eV) 0.2418596E+01 ( 65.814eV) 0.2321803E+01 ( 63.180eV) 0.2267175E+01 ( 61.693eV) 0.2215562E+01 ( 60.289eV) 0.2046585E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387677E+01 ( 37.761eV) 0.1207493E+01 ( 32.858eV) 0.1060612E+01 ( 28.861eV) 0.9889837E+00 ( 26.912eV) 0.9376004E+00 ( 25.514eV) 0.7623228E+00 ( 20.744eV) 0.2854245E+00 ( 7.767eV) 0.1755512E+00 ( 4.777eV) 0.7781725E-01 ( 2.118eV) 0.6233164E-02 ( 0.170eV) Brillouin zone point: 1050 pathlength=289.339102 k =< 0.364 0.636 0.727> . =< 0.070 0.846 0.642> orbital energies: 0.3528474E+01 ( 96.015eV) 0.3522803E+01 ( 95.861eV) 0.3396028E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074254E+01 ( 83.655eV) 0.3028573E+01 ( 82.412eV) 0.2999580E+01 ( 81.623eV) 0.2894857E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668120E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528049E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420406E+01 ( 65.863eV) 0.2214779E+01 ( 60.268eV) 0.2176585E+01 ( 59.228eV) 0.2044974E+01 ( 55.647eV) 0.1965992E+01 ( 53.498eV) 0.1745740E+01 ( 47.504eV) 0.1473681E+01 ( 40.101eV) 0.1366191E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039018E+01 ( 28.273eV) 0.1023654E+01 ( 27.855eV) 0.9350447E+00 ( 25.444eV) 0.7872025E+00 ( 21.421eV) 0.3123984E+00 ( 8.501eV) 0.1646356E+00 ( 4.480eV) 0.1132927E+00 ( 3.083eV) -0.3024893E-01 ( -0.823eV) Brillouin zone point: 1051 pathlength=289.487182 k =< 0.455 0.636 0.727> . =< 0.209 0.846 0.592> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424595E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140969E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951963E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696933E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542030E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093090E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463702E+01 ( 39.830eV) 0.1337722E+01 ( 36.402eV) 0.1214797E+01 ( 33.057eV) 0.1029275E+01 ( 28.008eV) 0.9922784E+00 ( 27.001eV) 0.8635475E+00 ( 23.499eV) 0.8170787E+00 ( 22.234eV) 0.3490162E+00 ( 9.497eV) 0.2317177E+00 ( 6.305eV) 0.1265141E+00 ( 3.443eV) -0.8968574E-01 ( -2.440eV) Brillouin zone point: 1052 pathlength=289.635261 k =< 0.545 0.636 0.727> . =< 0.349 0.846 0.543> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562201E+01 ( 96.933eV) 0.3478310E+01 ( 94.650eV) 0.3409055E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162952E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911530E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644143E+01 ( 71.951eV) 0.2604617E+01 ( 70.876eV) 0.2549220E+01 ( 69.368eV) 0.2335505E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596770E+01 ( 43.451eV) 0.1455491E+01 ( 39.606eV) 0.1330754E+01 ( 36.212eV) 0.1277535E+01 ( 34.764eV) 0.1020243E+01 ( 27.762eV) 0.9249475E+00 ( 25.169eV) 0.8532655E+00 ( 23.219eV) 0.7952169E+00 ( 21.639eV) 0.3834295E+00 ( 10.434eV) 0.3191839E+00 ( 8.686eV) 0.1368720E+00 ( 3.725eV) -0.1390698E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1053 == == Optimizing Brillouin Zone Point: 1054 == == Optimizing Brillouin Zone Point: 1055 == == Optimizing Brillouin Zone Point: 1056 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.719131E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.833512E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.866080E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108732E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1053 pathlength=289.783340 k =< 0.636 0.636 0.727> . =< 0.489 0.846 0.494> orbital energies: 0.3615913E+01 ( 98.395eV) 0.3554679E+01 ( 96.728eV) 0.3494343E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318663E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164235E+01 ( 86.104eV) 0.3034044E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863457E+01 ( 77.919eV) 0.2680608E+01 ( 72.944eV) 0.2667179E+01 ( 72.578eV) 0.2428079E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106490E+01 ( 57.321eV) 0.2080938E+01 ( 56.626eV) 0.2044359E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487805E+01 ( 40.486eV) 0.1453487E+01 ( 39.552eV) 0.1323527E+01 ( 36.015eV) 0.1291012E+01 ( 35.131eV) 0.1039762E+01 ( 28.294eV) 0.8597611E+00 ( 23.395eV) 0.8552662E+00 ( 23.273eV) 0.7807146E+00 ( 21.244eV) 0.4027497E+00 ( 10.959eV) 0.3850102E+00 ( 10.477eV) 0.1607495E+00 ( 4.374eV) -0.1740891E+00 ( -4.737eV) Brillouin zone point: 1054 pathlength=289.931419 k =< 0.727 0.636 0.727> . =< 0.628 0.846 0.444> orbital energies: 0.3617968E+01 ( 98.451eV) 0.3595768E+01 ( 97.847eV) 0.3502297E+01 ( 95.303eV) 0.3416037E+01 ( 92.956eV) 0.3400938E+01 ( 92.545eV) 0.3273659E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107571E+01 ( 84.562eV) 0.3068938E+01 ( 83.511eV) 0.2942478E+01 ( 80.070eV) 0.2677964E+01 ( 72.872eV) 0.2672848E+01 ( 72.732eV) 0.2332284E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973656E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531572E+01 ( 41.677eV) 0.1397531E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288307E+01 ( 35.057eV) 0.1049243E+01 ( 28.552eV) 0.8480172E+00 ( 23.076eV) 0.8270164E+00 ( 22.504eV) 0.8021194E+00 ( 21.827eV) 0.4322638E+00 ( 11.763eV) 0.3692774E+00 ( 10.049eV) 0.1972908E+00 ( 5.369eV) -0.1932414E+00 ( -5.258eV) Brillouin zone point: 1055 pathlength=290.079498 k =< 0.818 0.636 0.727> . =< 0.768 0.846 0.395> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522544E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358835E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165559E+01 ( 58.928eV) 0.2120029E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434356E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859041E+00 ( 26.828eV) 0.9004640E+00 ( 24.503eV) 0.8574551E+00 ( 23.333eV) 0.7649963E+00 ( 20.817eV) 0.4145593E+00 ( 11.281eV) 0.3311301E+00 ( 9.011eV) 0.2412036E+00 ( 6.564eV) -0.1958923E+00 ( -5.331eV) Brillouin zone point: 1056 pathlength=290.227577 k =< 0.909 0.636 0.727> . =< 0.907 0.846 0.346> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551011E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485410E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201176E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998009E+01 ( 81.581eV) 0.2947671E+01 ( 80.211eV) 0.2912535E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495611E+01 ( 67.910eV) 0.2482550E+01 ( 67.554eV) 0.2196460E+01 ( 59.769eV) 0.2053451E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981848E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626726E+00 ( 26.196eV) 0.9275294E+00 ( 25.240eV) 0.8926711E+00 ( 24.291eV) 0.7125654E+00 ( 19.390eV) 0.3635946E+00 ( 9.894eV) 0.3051929E+00 ( 8.305eV) 0.2684743E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1057 == == Optimizing Brillouin Zone Point: 1058 == == Optimizing Brillouin Zone Point: 1059 == == Optimizing Brillouin Zone Point: 1060 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.203611E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.214726E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.206788E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.214934E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1057 pathlength=291.764085 k =< 0.000 0.727 0.727> . =< -0.558 0.967 0.790> orbital energies: 0.3851913E+01 ( 104.817eV) 0.3597391E+01 ( 97.891eV) 0.3597382E+01 ( 97.891eV) 0.3484106E+01 ( 94.808eV) 0.3217482E+01 ( 87.553eV) 0.3091409E+01 ( 84.122eV) 0.3054491E+01 ( 83.118eV) 0.3054264E+01 ( 83.111eV) 0.3054205E+01 ( 83.110eV) 0.2930695E+01 ( 79.749eV) 0.2930694E+01 ( 79.749eV) 0.2482196E+01 ( 67.545eV) 0.2418460E+01 ( 65.810eV) 0.2213487E+01 ( 60.233eV) 0.2012025E+01 ( 54.750eV) 0.2012020E+01 ( 54.750eV) 0.1864961E+01 ( 50.749eV) 0.1755539E+01 ( 47.771eV) 0.1755534E+01 ( 47.771eV) 0.1625812E+01 ( 44.241eV) 0.1347211E+01 ( 36.660eV) 0.1269401E+01 ( 34.542eV) 0.9623797E+00 ( 26.188eV) 0.9623705E+00 ( 26.188eV) 0.8617541E+00 ( 23.450eV) 0.6673541E+00 ( 18.160eV) 0.3345838E+00 ( 9.105eV) 0.3345783E+00 ( 9.104eV) 0.3119353E+00 ( 8.488eV) -0.1928796E+00 ( -5.249eV) Brillouin zone point: 1058 pathlength=291.912164 k =< 0.091 0.727 0.727> . =< -0.419 0.967 0.740> orbital energies: 0.3816574E+01 ( 103.855eV) 0.3560156E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422383E+01 ( 93.129eV) 0.3332982E+01 ( 90.696eV) 0.3033506E+01 ( 82.547eV) 0.2994739E+01 ( 81.492eV) 0.2988862E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810467E+01 ( 76.477eV) 0.2611166E+01 ( 71.054eV) 0.2349509E+01 ( 63.934eV) 0.2213729E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958783E+01 ( 53.302eV) 0.1851771E+01 ( 50.390eV) 0.1739057E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356388E+01 ( 36.909eV) 0.1302593E+01 ( 35.446eV) 0.1002128E+01 ( 27.269eV) 0.1000988E+01 ( 27.238eV) 0.8304302E+00 ( 22.597eV) 0.6834488E+00 ( 18.598eV) 0.3147914E+00 ( 8.566eV) 0.3040128E+00 ( 8.273eV) 0.2393767E+00 ( 6.514eV) -0.1516043E+00 ( -4.125eV) Brillouin zone point: 1059 pathlength=292.060243 k =< 0.182 0.727 0.727> . =< -0.279 0.967 0.691> orbital energies: 0.3595590E+01 ( 97.842eV) 0.3593626E+01 ( 97.788eV) 0.3452105E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018719E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950955E+01 ( 80.300eV) 0.2803424E+01 ( 76.286eV) 0.2754513E+01 ( 74.955eV) 0.2709453E+01 ( 73.729eV) 0.2529412E+01 ( 68.829eV) 0.2351044E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198190E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008013E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596203E+01 ( 43.435eV) 0.1365292E+01 ( 37.152eV) 0.1304696E+01 ( 35.503eV) 0.1020614E+01 ( 27.773eV) 0.1009701E+01 ( 27.476eV) 0.8606004E+00 ( 23.418eV) 0.7133556E+00 ( 19.412eV) 0.3089342E+00 ( 8.407eV) 0.2585203E+00 ( 7.035eV) 0.1561568E+00 ( 4.249eV) -0.9582102E-01 ( -2.607eV) Brillouin zone point: 1060 pathlength=292.208322 k =< 0.273 0.727 0.727> . =< -0.140 0.967 0.642> orbital energies: 0.3517458E+01 ( 95.716eV) 0.3469515E+01 ( 94.411eV) 0.3341922E+01 ( 90.939eV) 0.3281077E+01 ( 89.283eV) 0.3163124E+01 ( 86.074eV) 0.3127898E+01 ( 85.115eV) 0.3030428E+01 ( 82.463eV) 0.2823258E+01 ( 76.825eV) 0.2754388E+01 ( 74.951eV) 0.2740889E+01 ( 74.584eV) 0.2595230E+01 ( 70.620eV) 0.2506857E+01 ( 68.216eV) 0.2377044E+01 ( 64.683eV) 0.2356974E+01 ( 64.137eV) 0.2315878E+01 ( 63.019eV) 0.2174933E+01 ( 59.183eV) 0.2065187E+01 ( 56.197eV) 0.1899521E+01 ( 51.689eV) 0.1696072E+01 ( 46.153eV) 0.1489653E+01 ( 40.536eV) 0.1409593E+01 ( 38.357eV) 0.1230119E+01 ( 33.474eV) 0.1026816E+01 ( 27.941eV) 0.9930411E+00 ( 27.022eV) 0.9481804E+00 ( 25.802eV) 0.7324388E+00 ( 19.931eV) 0.3175485E+00 ( 8.641eV) 0.2184172E+00 ( 5.943eV) 0.7870620E-01 ( 2.142eV) -0.3316483E-01 ( -0.902eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1061 == == Optimizing Brillouin Zone Point: 1062 == == Optimizing Brillouin Zone Point: 1063 == == Optimizing Brillouin Zone Point: 1064 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.954197E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.918019E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.836204E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.624046E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1061 pathlength=292.356401 k =< 0.364 0.727 0.727> . =< 0.000 0.967 0.592> orbital energies: 0.3764744E+01 ( 102.445eV) 0.3591149E+01 ( 97.721eV) 0.3396533E+01 ( 92.425eV) 0.3227366E+01 ( 87.822eV) 0.3082292E+01 ( 83.874eV) 0.3073874E+01 ( 83.645eV) 0.2915509E+01 ( 79.336eV) 0.2908782E+01 ( 79.153eV) 0.2778648E+01 ( 75.611eV) 0.2727714E+01 ( 74.225eV) 0.2620437E+01 ( 71.306eV) 0.2539362E+01 ( 69.100eV) 0.2497002E+01 ( 67.947eV) 0.2392235E+01 ( 65.097eV) 0.2275128E+01 ( 61.910eV) 0.2133810E+01 ( 58.064eV) 0.2000990E+01 ( 54.450eV) 0.1997056E+01 ( 54.343eV) 0.1720839E+01 ( 46.827eV) 0.1437943E+01 ( 39.129eV) 0.1377424E+01 ( 37.482eV) 0.1150591E+01 ( 31.309eV) 0.1050827E+01 ( 28.595eV) 0.1020495E+01 ( 27.769eV) 0.9575319E+00 ( 26.056eV) 0.7551906E+00 ( 20.550eV) 0.3395228E+00 ( 9.239eV) 0.1928133E+00 ( 5.247eV) 0.8371386E-01 ( 2.278eV) -0.3527239E-01 ( -0.960eV) Brillouin zone point: 1062 pathlength=292.504481 k =< 0.455 0.727 0.727> . =< 0.140 0.967 0.543> orbital energies: 0.3690462E+01 ( 100.423eV) 0.3495932E+01 ( 95.130eV) 0.3394912E+01 ( 92.381eV) 0.3361808E+01 ( 91.480eV) 0.3134170E+01 ( 85.286eV) 0.3053143E+01 ( 83.081eV) 0.2952432E+01 ( 80.340eV) 0.2939085E+01 ( 79.977eV) 0.2837647E+01 ( 77.217eV) 0.2703954E+01 ( 73.579eV) 0.2638200E+01 ( 71.790eV) 0.2594349E+01 ( 70.596eV) 0.2565331E+01 ( 69.807eV) 0.2424121E+01 ( 65.964eV) 0.2120562E+01 ( 57.704eV) 0.2107319E+01 ( 57.344eV) 0.2073045E+01 ( 56.411eV) 0.1884860E+01 ( 51.290eV) 0.1744669E+01 ( 47.475eV) 0.1440538E+01 ( 39.199eV) 0.1301688E+01 ( 35.421eV) 0.1197894E+01 ( 32.597eV) 0.1035836E+01 ( 28.187eV) 0.9995906E+00 ( 27.200eV) 0.9054236E+00 ( 24.638eV) 0.7856050E+00 ( 21.378eV) 0.3717093E+00 ( 10.115eV) 0.1960319E+00 ( 5.334eV) 0.1561313E+00 ( 4.249eV) -0.9730045E-01 ( -2.648eV) Brillouin zone point: 1063 pathlength=292.652560 k =< 0.545 0.727 0.727> . =< 0.279 0.967 0.494> orbital energies: 0.3627124E+01 ( 98.700eV) 0.3579731E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362034E+01 ( 91.486eV) 0.3234146E+01 ( 88.006eV) 0.3189738E+01 ( 86.798eV) 0.3041109E+01 ( 82.753eV) 0.3009194E+01 ( 81.885eV) 0.2972942E+01 ( 80.899eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580281E+01 ( 70.214eV) 0.2492521E+01 ( 67.825eV) 0.2358043E+01 ( 64.166eV) 0.2122688E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988676E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672871E+01 ( 45.521eV) 0.1420559E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270485E+01 ( 34.572eV) 0.1034268E+01 ( 28.144eV) 0.9192398E+00 ( 25.014eV) 0.8457448E+00 ( 23.014eV) 0.8157484E+00 ( 22.198eV) 0.4071980E+00 ( 11.081eV) 0.2781350E+00 ( 7.568eV) 0.1767165E+00 ( 4.809eV) -0.1523614E+00 ( -4.146eV) Brillouin zone point: 1064 pathlength=292.800639 k =< 0.636 0.727 0.727> . =< 0.419 0.967 0.444> orbital energies: 0.3617967E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502297E+01 ( 95.303eV) 0.3416038E+01 ( 92.956eV) 0.3400936E+01 ( 92.545eV) 0.3273660E+01 ( 89.082eV) 0.3152100E+01 ( 85.774eV) 0.3107571E+01 ( 84.562eV) 0.3068937E+01 ( 83.511eV) 0.2942478E+01 ( 80.070eV) 0.2677965E+01 ( 72.872eV) 0.2672848E+01 ( 72.732eV) 0.2332283E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973650E+01 ( 53.706eV) 0.1959089E+01 ( 53.310eV) 0.1531572E+01 ( 41.677eV) 0.1397531E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288306E+01 ( 35.057eV) 0.1049243E+01 ( 28.552eV) 0.8480174E+00 ( 23.076eV) 0.8270162E+00 ( 22.504eV) 0.8021196E+00 ( 21.827eV) 0.4322636E+00 ( 11.763eV) 0.3692773E+00 ( 10.049eV) 0.1972912E+00 ( 5.369eV) -0.1932415E+00 ( -5.258eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1065 == == Optimizing Brillouin Zone Point: 1066 == == Optimizing Brillouin Zone Point: 1067 == == Optimizing Brillouin Zone Point: 1068 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.628200E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.838883E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.116883E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.193796E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1065 pathlength=292.948718 k =< 0.727 0.727 0.727> . =< 0.558 0.967 0.395> orbital energies: 0.3548602E+01 ( 96.563eV) 0.3548601E+01 ( 96.563eV) 0.3537105E+01 ( 96.250eV) 0.3423691E+01 ( 93.164eV) 0.3372004E+01 ( 91.758eV) 0.3317890E+01 ( 90.285eV) 0.3317890E+01 ( 90.285eV) 0.3125899E+01 ( 85.061eV) 0.3125899E+01 ( 85.061eV) 0.3031178E+01 ( 82.483eV) 0.2718612E+01 ( 73.978eV) 0.2718612E+01 ( 73.978eV) 0.2216189E+01 ( 60.306eV) 0.2129128E+01 ( 57.937eV) 0.2076627E+01 ( 56.508eV) 0.2076627E+01 ( 56.508eV) 0.2009929E+01 ( 54.693eV) 0.2009929E+01 ( 54.693eV) 0.1455418E+01 ( 39.604eV) 0.1344779E+01 ( 36.594eV) 0.1344779E+01 ( 36.594eV) 0.1280391E+01 ( 34.841eV) 0.1060426E+01 ( 28.856eV) 0.8180584E+00 ( 22.261eV) 0.8000569E+00 ( 21.771eV) 0.8000563E+00 ( 21.771eV) 0.4301952E+00 ( 11.706eV) 0.4301950E+00 ( 11.706eV) 0.2299388E+00 ( 6.257eV) -0.2181932E+00 ( -5.937eV) Brillouin zone point: 1066 pathlength=293.096797 k =< 0.818 0.727 0.727> . =< 0.698 0.967 0.346> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553185E+01 ( 96.688eV) 0.3445195E+01 ( 93.749eV) 0.3390141E+01 ( 92.251eV) 0.3325167E+01 ( 90.483eV) 0.3260478E+01 ( 88.723eV) 0.3176890E+01 ( 86.448eV) 0.3080882E+01 ( 83.836eV) 0.3022064E+01 ( 82.235eV) 0.2734770E+01 ( 74.417eV) 0.2689227E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177266E+01 ( 59.247eV) 0.2118139E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974233E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504995E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290528E+01 ( 35.117eV) 0.1276506E+01 ( 34.736eV) 0.1017555E+01 ( 27.689eV) 0.8407364E+00 ( 22.878eV) 0.8404519E+00 ( 22.870eV) 0.7520005E+00 ( 20.463eV) 0.4328011E+00 ( 11.777eV) 0.4021538E+00 ( 10.943eV) 0.2712380E+00 ( 7.381eV) -0.2265354E+00 ( -6.164eV) Brillouin zone point: 1067 pathlength=293.244876 k =< 0.909 0.727 0.727> . =< 0.838 0.967 0.296> orbital energies: 0.3814493E+01 ( 103.798eV) 0.3688534E+01 ( 100.371eV) 0.3649653E+01 ( 99.313eV) 0.3435401E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271881E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145612E+01 ( 85.597eV) 0.3083097E+01 ( 83.896eV) 0.2940260E+01 ( 80.009eV) 0.2828740E+01 ( 76.975eV) 0.2563075E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210003E+01 ( 60.138eV) 0.2077552E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893559E+01 ( 51.527eV) 0.1774899E+01 ( 48.298eV) 0.1625127E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317070E+01 ( 35.840eV) 0.1258294E+01 ( 34.240eV) 0.9327536E+00 ( 25.382eV) 0.9026324E+00 ( 24.562eV) 0.9015707E+00 ( 24.533eV) 0.6974323E+00 ( 18.978eV) 0.3878515E+00 ( 10.554eV) 0.3658251E+00 ( 9.955eV) 0.3103603E+00 ( 8.445eV) -0.2180534E+00 ( -5.934eV) Brillouin zone point: 1068 pathlength=294.781384 k =< 0.000 0.818 0.727> . =< -0.628 1.088 0.740> orbital energies: 0.3814493E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145611E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625129E+01 ( 44.222eV) 0.1534866E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327531E+00 ( 25.382eV) 0.9025921E+00 ( 24.561eV) 0.9016117E+00 ( 24.534eV) 0.6974315E+00 ( 18.978eV) 0.3878496E+00 ( 10.554eV) 0.3658196E+00 ( 9.955eV) 0.3103671E+00 ( 8.446eV) -0.2180532E+00 ( -5.934eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1069 == == Optimizing Brillouin Zone Point: 1070 == == Optimizing Brillouin Zone Point: 1071 == == Optimizing Brillouin Zone Point: 1072 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.214818E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.204813E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.212178E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.912363E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1069 pathlength=294.929463 k =< 0.091 0.818 0.727> . =< -0.489 1.088 0.691> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551014E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485408E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201179E+01 ( 87.109eV) 0.3091393E+01 ( 84.122eV) 0.2998013E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482546E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008960E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763780E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330676E+01 ( 36.210eV) 0.1283985E+01 ( 34.939eV) 0.9626718E+00 ( 26.196eV) 0.9275274E+00 ( 25.240eV) 0.8926734E+00 ( 24.291eV) 0.7125629E+00 ( 19.390eV) 0.3635904E+00 ( 9.894eV) 0.3051936E+00 ( 8.305eV) 0.2684770E+00 ( 7.306eV) -0.1819207E+00 ( -4.950eV) Brillouin zone point: 1070 pathlength=295.077542 k =< 0.182 0.818 0.727> . =< -0.349 1.088 0.642> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536370E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301338E+01 ( 35.412eV) 0.1004671E+01 ( 27.339eV) 0.9357450E+00 ( 25.463eV) 0.8928307E+00 ( 24.295eV) 0.7510043E+00 ( 20.436eV) 0.3331611E+00 ( 9.066eV) 0.2762764E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304448E+00 ( -3.550eV) Brillouin zone point: 1071 pathlength=295.225621 k =< 0.273 0.818 0.727> . =< -0.209 1.088 0.592> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363498E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447238E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114717E+01 ( 57.545eV) 0.2050700E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525854E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708479E+00 ( 26.418eV) 0.9080323E+00 ( 24.709eV) 0.7751670E+00 ( 21.094eV) 0.3154700E+00 ( 8.584eV) 0.2588733E+00 ( 7.044eV) 0.9538037E-01 ( 2.595eV) -0.6747170E-01 ( -1.836eV) Brillouin zone point: 1072 pathlength=295.373700 k =< 0.364 0.818 0.727> . =< -0.070 1.088 0.543> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841089E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597778E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056482E+01 ( 55.960eV) 0.1945939E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476278E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008726E+01 ( 27.449eV) 0.8936562E+00 ( 24.318eV) 0.7933565E+00 ( 21.588eV) 0.3232426E+00 ( 8.796eV) 0.2409948E+00 ( 6.558eV) 0.5429511E-01 ( 1.477eV) -0.3281622E-01 ( -0.893eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1073 == == Optimizing Brillouin Zone Point: 1074 == == Optimizing Brillouin Zone Point: 1075 == == Optimizing Brillouin Zone Point: 1076 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.921534E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.805065E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.673979E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.756875E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1073 pathlength=295.521779 k =< 0.455 0.818 0.727> . =< 0.070 1.088 0.494> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998195E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337725E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029281E+01 ( 28.008eV) 0.9922740E+00 ( 27.001eV) 0.8635458E+00 ( 23.498eV) 0.8170785E+00 ( 22.234eV) 0.3490160E+00 ( 9.497eV) 0.2317128E+00 ( 6.305eV) 0.1265182E+00 ( 3.443eV) -0.8968534E-01 ( -2.440eV) Brillouin zone point: 1074 pathlength=295.669859 k =< 0.545 0.818 0.727> . =< 0.209 1.088 0.444> orbital energies: 0.3632768E+01 ( 98.853eV) 0.3585215E+01 ( 97.559eV) 0.3477385E+01 ( 94.625eV) 0.3462422E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773014E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447386E+00 ( 22.987eV) 0.8129500E+00 ( 22.122eV) 0.3835616E+00 ( 10.437eV) 0.2479698E+00 ( 6.748eV) 0.2099873E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) Brillouin zone point: 1075 pathlength=295.817938 k =< 0.636 0.818 0.727> . =< 0.349 1.088 0.395> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522545E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358834E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627525E+01 ( 44.288eV) 0.1434355E+01 ( 39.031eV) 0.1301937E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859041E+00 ( 26.828eV) 0.9004641E+00 ( 24.503eV) 0.8574549E+00 ( 23.333eV) 0.7649963E+00 ( 20.817eV) 0.4145594E+00 ( 11.281eV) 0.3311305E+00 ( 9.011eV) 0.2412033E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) Brillouin zone point: 1076 pathlength=295.966017 k =< 0.727 0.818 0.727> . =< 0.489 1.088 0.346> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553186E+01 ( 96.688eV) 0.3445195E+01 ( 93.749eV) 0.3390138E+01 ( 92.251eV) 0.3325167E+01 ( 90.483eV) 0.3260478E+01 ( 88.723eV) 0.3176890E+01 ( 86.448eV) 0.3080883E+01 ( 83.836eV) 0.3022064E+01 ( 82.235eV) 0.2734770E+01 ( 74.417eV) 0.2689227E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177266E+01 ( 59.247eV) 0.2118138E+01 ( 57.638eV) 0.2060611E+01 ( 56.073eV) 0.1974233E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504995E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290528E+01 ( 35.117eV) 0.1276506E+01 ( 34.736eV) 0.1017555E+01 ( 27.689eV) 0.8406950E+00 ( 22.877eV) 0.8404934E+00 ( 22.871eV) 0.7520007E+00 ( 20.463eV) 0.4328008E+00 ( 11.777eV) 0.4021539E+00 ( 10.943eV) 0.2712384E+00 ( 7.381eV) -0.2265353E+00 ( -6.164eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1077 == == Optimizing Brillouin Zone Point: 1078 == == Optimizing Brillouin Zone Point: 1079 == == Optimizing Brillouin Zone Point: 1080 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.941530E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.110491E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.192523E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.200541E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1077 pathlength=296.114096 k =< 0.818 0.818 0.727> . =< 0.628 1.088 0.296> orbital energies: 0.3827793E+01 ( 104.160eV) 0.3621782E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547578E+01 ( 96.535eV) 0.3352253E+01 ( 91.220eV) 0.3313714E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169634E+01 ( 86.251eV) 0.3143040E+01 ( 85.527eV) 0.3063045E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718680E+01 ( 73.980eV) 0.2203492E+01 ( 59.961eV) 0.2159117E+01 ( 58.753eV) 0.2132967E+01 ( 58.041eV) 0.2092235E+01 ( 56.933eV) 0.1980448E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370793E+01 ( 37.301eV) 0.1282122E+01 ( 34.889eV) 0.1279300E+01 ( 34.812eV) 0.1030755E+01 ( 28.048eV) 0.8166426E+00 ( 22.222eV) 0.8134190E+00 ( 22.134eV) 0.7672227E+00 ( 20.877eV) 0.4631508E+00 ( 12.603eV) 0.3903642E+00 ( 10.622eV) 0.3089048E+00 ( 8.406eV) -0.2405893E+00 ( -6.547eV) Brillouin zone point: 1078 pathlength=296.262175 k =< 0.909 0.818 0.727> . =< 0.768 1.088 0.247> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711248E+01 ( 100.989eV) 0.3684624E+01 ( 100.265eV) 0.3471823E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268963E+01 ( 88.954eV) 0.3183122E+01 ( 86.618eV) 0.3183100E+01 ( 86.617eV) 0.2959544E+01 ( 80.534eV) 0.2781196E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137943E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664810E+01 ( 45.302eV) 0.1663774E+01 ( 45.274eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430188E+00 ( 22.940eV) 0.7280597E+00 ( 19.812eV) 0.4433001E+00 ( 12.063eV) 0.3630812E+00 ( 9.880eV) 0.3372605E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 1079 pathlength=297.798682 k =< 0.000 0.909 0.727> . =< -0.698 1.209 0.691> orbital energies: 0.3698495E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553186E+01 ( 96.688eV) 0.3445199E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260462E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734769E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227258E+01 ( 60.607eV) 0.2177264E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974234E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504997E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290532E+01 ( 35.117eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407227E+00 ( 22.877eV) 0.8404630E+00 ( 22.870eV) 0.7519987E+00 ( 20.463eV) 0.4327989E+00 ( 11.777eV) 0.4021479E+00 ( 10.943eV) 0.2712439E+00 ( 7.381eV) -0.2265352E+00 ( -6.164eV) Brillouin zone point: 1080 pathlength=297.946762 k =< 0.091 0.909 0.727> . =< -0.558 1.209 0.642> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627956E+01 ( 98.723eV) 0.3522549E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965913E+01 ( 80.707eV) 0.2685713E+01 ( 73.083eV) 0.2617164E+01 ( 71.217eV) 0.2379696E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120029E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981966E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859084E+00 ( 26.828eV) 0.9004629E+00 ( 24.503eV) 0.8574540E+00 ( 23.333eV) 0.7649926E+00 ( 20.817eV) 0.4145530E+00 ( 11.281eV) 0.3311288E+00 ( 9.011eV) 0.2412082E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1081 == == Optimizing Brillouin Zone Point: 1082 == == Optimizing Brillouin Zone Point: 1083 == == Optimizing Brillouin Zone Point: 1084 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.202048E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.210461E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.124029E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.102986E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1081 pathlength=298.094841 k =< 0.182 0.909 0.727> . =< -0.419 1.209 0.592> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585213E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462420E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150913E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144091E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280104E+01 ( 34.834eV) 0.9773033E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447387E+00 ( 22.987eV) 0.8129452E+00 ( 22.122eV) 0.3835556E+00 ( 10.437eV) 0.2479713E+00 ( 6.748eV) 0.2099897E+00 ( 5.714eV) -0.1494853E+00 ( -4.068eV) Brillouin zone point: 1082 pathlength=298.242920 k =< 0.273 0.909 0.727> . =< -0.279 1.209 0.543> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507686E+01 ( 95.450eV) 0.3424589E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951960E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542029E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928811E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922747E+00 ( 27.001eV) 0.8635433E+00 ( 23.498eV) 0.8170771E+00 ( 22.234eV) 0.3490111E+00 ( 9.497eV) 0.2317164E+00 ( 6.305eV) 0.1265176E+00 ( 3.443eV) -0.8968522E-01 ( -2.440eV) Brillouin zone point: 1083 pathlength=298.390999 k =< 0.364 0.909 0.727> . =< -0.140 1.209 0.494> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998328E+01 ( 81.589eV) 0.2841088E+01 ( 77.311eV) 0.2811391E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597775E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638826E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396719E+01 ( 38.007eV) 0.1176194E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936545E+00 ( 24.318eV) 0.7933570E+00 ( 21.589eV) 0.3232391E+00 ( 8.796eV) 0.2409975E+00 ( 6.558eV) 0.5429497E-01 ( 1.477eV) -0.3281617E-01 ( -0.893eV) Brillouin zone point: 1084 pathlength=298.539078 k =< 0.455 0.909 0.727> . =< 0.000 1.209 0.444> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363496E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684636E+01 ( 73.053eV) 0.2647657E+01 ( 72.047eV) 0.2490608E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708517E+00 ( 26.418eV) 0.9080325E+00 ( 24.709eV) 0.7751683E+00 ( 21.094eV) 0.3154690E+00 ( 8.584eV) 0.2588738E+00 ( 7.044eV) 0.9538060E-01 ( 2.595eV) -0.6747153E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1085 == == Optimizing Brillouin Zone Point: 1086 == == Optimizing Brillouin Zone Point: 1087 == == Optimizing Brillouin Zone Point: 1088 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.754864E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.710489E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.732444E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.898377E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1085 pathlength=298.687158 k =< 0.545 0.909 0.727> . =< 0.140 1.209 0.395> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388702E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958097E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733367E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964795E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357473E+00 ( 25.463eV) 0.8928298E+00 ( 24.295eV) 0.7510070E+00 ( 20.436eV) 0.3331641E+00 ( 9.066eV) 0.2762736E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) Brillouin zone point: 1086 pathlength=298.835237 k =< 0.636 0.909 0.727> . =< 0.279 1.209 0.346> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551011E+01 ( 96.629eV) 0.3507894E+01 ( 95.455eV) 0.3485412E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201171E+01 ( 87.109eV) 0.3091408E+01 ( 84.122eV) 0.2998010E+01 ( 81.581eV) 0.2947671E+01 ( 80.211eV) 0.2912535E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196461E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626728E+00 ( 26.196eV) 0.9275291E+00 ( 25.240eV) 0.8926710E+00 ( 24.291eV) 0.7125654E+00 ( 19.390eV) 0.3635954E+00 ( 9.894eV) 0.3051926E+00 ( 8.305eV) 0.2684738E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) Brillouin zone point: 1087 pathlength=298.983316 k =< 0.727 0.909 0.727> . =< 0.419 1.209 0.296> orbital energies: 0.3814493E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649653E+01 ( 99.313eV) 0.3435401E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271881E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145612E+01 ( 85.597eV) 0.3083097E+01 ( 83.896eV) 0.2940261E+01 ( 80.009eV) 0.2828740E+01 ( 76.975eV) 0.2563075E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210003E+01 ( 60.138eV) 0.2077552E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625127E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317069E+01 ( 35.840eV) 0.1258294E+01 ( 34.240eV) 0.9327536E+00 ( 25.382eV) 0.9026217E+00 ( 24.562eV) 0.9015814E+00 ( 24.533eV) 0.6974324E+00 ( 18.978eV) 0.3878513E+00 ( 10.554eV) 0.3658253E+00 ( 9.955eV) 0.3103606E+00 ( 8.445eV) -0.2180532E+00 ( -5.934eV) Brillouin zone point: 1088 pathlength=299.131395 k =< 0.818 0.909 0.727> . =< 0.558 1.209 0.247> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684623E+01 ( 100.264eV) 0.3471824E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268963E+01 ( 88.954eV) 0.3183366E+01 ( 86.624eV) 0.3182856E+01 ( 86.611eV) 0.2959544E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664897E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430187E+00 ( 22.940eV) 0.7280594E+00 ( 19.812eV) 0.4433007E+00 ( 12.063eV) 0.3630821E+00 ( 9.880eV) 0.3372588E+00 ( 9.177eV) -0.2377447E+00 ( -6.469eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1089 == == Optimizing Brillouin Zone Point: 1090 == == Optimizing Brillouin Zone Point: 1091 == == Optimizing Brillouin Zone Point: 1092 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.105527E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.282516E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.284201E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.298604E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1089 pathlength=299.279474 k =< 0.909 0.909 0.727> . =< 0.698 1.209 0.197> orbital energies: 0.3827791E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547583E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313714E+01 ( 90.171eV) 0.3299083E+01 ( 89.773eV) 0.3169638E+01 ( 86.251eV) 0.3143042E+01 ( 85.527eV) 0.3063046E+01 ( 83.350eV) 0.2738912E+01 ( 74.530eV) 0.2718676E+01 ( 73.980eV) 0.2203492E+01 ( 59.961eV) 0.2159121E+01 ( 58.753eV) 0.2132968E+01 ( 58.041eV) 0.2092231E+01 ( 56.933eV) 0.1980447E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282136E+01 ( 34.889eV) 0.1279288E+01 ( 34.811eV) 0.1030759E+01 ( 28.049eV) 0.8166493E+00 ( 22.222eV) 0.8134096E+00 ( 22.134eV) 0.7672226E+00 ( 20.877eV) 0.4631509E+00 ( 12.603eV) 0.3903564E+00 ( 10.622eV) 0.3089110E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 1090 pathlength=301.078905 k =< 0.000 0.000 0.818> . =< 0.000 0.000 1.333> orbital energies: 0.3798933E+01 ( 103.375eV) 0.3798932E+01 ( 103.375eV) 0.3590055E+01 ( 97.691eV) 0.3420941E+01 ( 93.089eV) 0.3420922E+01 ( 93.089eV) 0.3324731E+01 ( 90.471eV) 0.3318778E+01 ( 90.309eV) 0.3204471E+01 ( 87.199eV) 0.3131569E+01 ( 85.215eV) 0.3131566E+01 ( 85.215eV) 0.2789328E+01 ( 75.902eV) 0.2789328E+01 ( 75.902eV) 0.2203040E+01 ( 59.948eV) 0.2203032E+01 ( 59.948eV) 0.2182740E+01 ( 59.396eV) 0.2016733E+01 ( 54.879eV) 0.1821409E+01 ( 49.563eV) 0.1821395E+01 ( 49.563eV) 0.1464423E+01 ( 39.849eV) 0.1349675E+01 ( 36.727eV) 0.1349673E+01 ( 36.727eV) 0.1266079E+01 ( 34.452eV) 0.1036012E+01 ( 28.192eV) 0.7877987E+00 ( 21.437eV) 0.7679569E+00 ( 20.897eV) 0.7679471E+00 ( 20.897eV) 0.4586754E+00 ( 12.481eV) 0.4586658E+00 ( 12.481eV) 0.3446579E+00 ( 9.379eV) -0.2603729E+00 ( -7.085eV) Brillouin zone point: 1091 pathlength=301.226984 k =< 0.091 0.000 0.818> . =< 0.140 0.000 1.283> orbital energies: 0.3827788E+01 ( 104.160eV) 0.3621779E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547586E+01 ( 96.535eV) 0.3352254E+01 ( 91.220eV) 0.3313697E+01 ( 90.171eV) 0.3299093E+01 ( 89.774eV) 0.3169643E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738914E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203480E+01 ( 59.960eV) 0.2159116E+01 ( 58.753eV) 0.2132969E+01 ( 58.042eV) 0.2092237E+01 ( 56.933eV) 0.1980446E+01 ( 53.891eV) 0.1771431E+01 ( 48.203eV) 0.1552585E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282111E+01 ( 34.888eV) 0.1279328E+01 ( 34.813eV) 0.1030776E+01 ( 28.049eV) 0.8166512E+00 ( 22.222eV) 0.8134213E+00 ( 22.134eV) 0.7672228E+00 ( 20.877eV) 0.4631462E+00 ( 12.603eV) 0.3903627E+00 ( 10.622eV) 0.3089116E+00 ( 8.406eV) -0.2405891E+00 ( -6.547eV) Brillouin zone point: 1092 pathlength=301.375064 k =< 0.182 0.000 0.818> . =< 0.279 0.000 1.234> orbital energies: 0.3795583E+01 ( 103.284eV) 0.3665478E+01 ( 99.744eV) 0.3467439E+01 ( 94.355eV) 0.3461106E+01 ( 94.182eV) 0.3387155E+01 ( 92.170eV) 0.3253943E+01 ( 88.545eV) 0.3178215E+01 ( 86.484eV) 0.3106901E+01 ( 84.544eV) 0.3025060E+01 ( 82.317eV) 0.3024603E+01 ( 82.304eV) 0.2649101E+01 ( 72.086eV) 0.2642454E+01 ( 71.905eV) 0.2302260E+01 ( 62.648eV) 0.2175280E+01 ( 59.193eV) 0.2163218E+01 ( 58.865eV) 0.2114652E+01 ( 57.543eV) 0.2004979E+01 ( 54.559eV) 0.1724846E+01 ( 46.936eV) 0.1717700E+01 ( 46.741eV) 0.1388414E+01 ( 37.781eV) 0.1293635E+01 ( 35.202eV) 0.1251307E+01 ( 34.050eV) 0.1018363E+01 ( 27.711eV) 0.8727805E+00 ( 23.750eV) 0.8282028E+00 ( 22.537eV) 0.8015477E+00 ( 21.811eV) 0.4406630E+00 ( 11.991eV) 0.3028908E+00 ( 8.242eV) 0.2704635E+00 ( 7.360eV) -0.2042341E+00 ( -5.558eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1093 == == Optimizing Brillouin Zone Point: 1094 == == Optimizing Brillouin Zone Point: 1095 == == Optimizing Brillouin Zone Point: 1096 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.299330E-03 ( 0.299997E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.114554E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.954864E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.783086E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1093 pathlength=301.523143 k =< 0.273 0.000 0.818> . =< 0.419 0.000 1.185> orbital energies: 0.3627124E+01 ( 98.700eV) 0.3579733E+01 ( 97.410eV) 0.3563063E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041106E+01 ( 82.753eV) 0.3009193E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358040E+01 ( 64.166eV) 0.2122687E+01 ( 57.762eV) 0.2094031E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875960E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420565E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270494E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192398E+00 ( 25.014eV) 0.8457381E+00 ( 23.014eV) 0.8157474E+00 ( 22.198eV) 0.4071913E+00 ( 11.080eV) 0.2781338E+00 ( 7.568eV) 0.1767206E+00 ( 4.809eV) -0.1523611E+00 ( -4.146eV) Brillouin zone point: 1094 pathlength=301.671222 k =< 0.364 0.000 0.818> . =< 0.558 0.000 1.135> orbital energies: 0.3512997E+01 ( 95.594eV) 0.3501142E+01 ( 95.272eV) 0.3491812E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088978E+01 ( 84.056eV) 0.3065540E+01 ( 83.418eV) 0.3060671E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752221E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571453E+01 ( 69.973eV) 0.2489569E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371552E+00 ( 25.501eV) 0.8816752E+00 ( 23.992eV) 0.7926106E+00 ( 21.568eV) 0.3761598E+00 ( 10.236eV) 0.2787541E+00 ( 7.585eV) 0.8034551E-01 ( 2.186eV) -0.8864170E-01 ( -2.412eV) Brillouin zone point: 1095 pathlength=301.819301 k =< 0.455 0.000 0.818> . =< 0.698 0.000 1.086> orbital energies: 0.3498619E+01 ( 95.203eV) 0.3477584E+01 ( 94.631eV) 0.3433006E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124412E+01 ( 85.020eV) 0.3110198E+01 ( 84.633eV) 0.3038678E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837320E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561135E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400872E+01 ( 65.332eV) 0.2139379E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575424E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231784E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415113E+00 ( 25.620eV) 0.9075014E+00 ( 24.695eV) 0.7715015E+00 ( 20.994eV) 0.3541616E+00 ( 9.637eV) 0.2936405E+00 ( 7.990eV) 0.3498756E-01 ( 0.952eV) -0.5226582E-01 ( -1.422eV) Brillouin zone point: 1096 pathlength=301.967380 k =< 0.545 0.000 0.818> . =< 0.838 0.000 1.037> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494576E+01 ( 95.093eV) 0.3421230E+01 ( 93.097eV) 0.3380630E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961036E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759192E+01 ( 75.082eV) 0.2677930E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541009E+01 ( 69.145eV) 0.2357092E+01 ( 64.140eV) 0.2180507E+01 ( 59.335eV) 0.2092803E+01 ( 56.949eV) 0.2076920E+01 ( 56.516eV) 0.1816575E+01 ( 49.432eV) 0.1567976E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279853E+01 ( 34.827eV) 0.9849827E+00 ( 26.803eV) 0.9388832E+00 ( 25.549eV) 0.9241821E+00 ( 25.148eV) 0.7543825E+00 ( 20.528eV) 0.3444732E+00 ( 9.374eV) 0.3203738E+00 ( 8.718eV) 0.1088671E+00 ( 2.962eV) -0.1102274E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1097 == == Optimizing Brillouin Zone Point: 1098 == == Optimizing Brillouin Zone Point: 1099 == == Optimizing Brillouin Zone Point: 1100 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.904411E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.792967E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.874494E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.107197E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1097 pathlength=302.115459 k =< 0.636 0.000 0.818> . =< 0.977 0.000 0.987> orbital energies: 0.3667141E+01 ( 99.789eV) 0.3561072E+01 ( 96.902eV) 0.3511336E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360195E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061943E+01 ( 83.320eV) 0.3031577E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161139E+01 ( 58.808eV) 0.2131364E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906974E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320865E+01 ( 35.943eV) 0.1300622E+01 ( 35.392eV) 0.9338306E+00 ( 25.411eV) 0.9273555E+00 ( 25.235eV) 0.9255166E+00 ( 25.185eV) 0.7310795E+00 ( 19.894eV) 0.3547647E+00 ( 9.654eV) 0.3484081E+00 ( 9.481eV) 0.2083259E+00 ( 5.669eV) -0.1710581E+00 ( -4.655eV) Brillouin zone point: 1098 pathlength=302.263539 k =< 0.727 0.000 0.818> . =< 1.117 0.000 0.938> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688530E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145612E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077558E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327552E+00 ( 25.382eV) 0.9026238E+00 ( 24.562eV) 0.9015774E+00 ( 24.533eV) 0.6974315E+00 ( 18.978eV) 0.3878499E+00 ( 10.554eV) 0.3658193E+00 ( 9.955eV) 0.3103666E+00 ( 8.446eV) -0.2180533E+00 ( -5.934eV) Brillouin zone point: 1099 pathlength=302.411618 k =< 0.818 0.000 0.818> . =< 1.256 0.000 0.888> orbital energies: 0.3868885E+01 ( 105.279eV) 0.3726032E+01 ( 101.391eV) 0.3726032E+01 ( 101.391eV) 0.3420215E+01 ( 93.070eV) 0.3337950E+01 ( 90.831eV) 0.3335171E+01 ( 90.755eV) 0.3282058E+01 ( 89.310eV) 0.3282042E+01 ( 89.310eV) 0.3076829E+01 ( 83.725eV) 0.2924948E+01 ( 79.593eV) 0.2924943E+01 ( 79.592eV) 0.2662019E+01 ( 72.438eV) 0.2234223E+01 ( 60.797eV) 0.2174694E+01 ( 59.177eV) 0.2142414E+01 ( 58.299eV) 0.2142404E+01 ( 58.298eV) 0.1754972E+01 ( 47.756eV) 0.1638213E+01 ( 44.578eV) 0.1638212E+01 ( 44.578eV) 0.1553530E+01 ( 42.274eV) 0.1292913E+01 ( 35.182eV) 0.1242923E+01 ( 33.822eV) 0.9692349E+00 ( 26.374eV) 0.8571733E+00 ( 23.325eV) 0.8571652E+00 ( 23.325eV) 0.6847093E+00 ( 18.632eV) 0.4072744E+00 ( 11.083eV) 0.3947842E+00 ( 10.743eV) 0.3947780E+00 ( 10.743eV) -0.2490072E+00 ( -6.776eV) Brillouin zone point: 1100 pathlength=302.559697 k =< 0.909 0.000 0.818> . =< 1.396 0.000 0.839> orbital energies: 0.3845856E+01 ( 104.652eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531115E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354848E+01 ( 91.291eV) 0.3334559E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059064E+00 ( 21.930eV) 0.8050095E+00 ( 21.906eV) 0.7165331E+00 ( 19.498eV) 0.4610145E+00 ( 12.545eV) 0.4298660E+00 ( 11.697eV) 0.3806767E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1101 == == Optimizing Brillouin Zone Point: 1102 == == Optimizing Brillouin Zone Point: 1103 == == Optimizing Brillouin Zone Point: 1104 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.202192E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.179370E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.189847E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.203066E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1101 pathlength=304.096204 k =< 0.000 0.091 0.818> . =< -0.070 0.121 1.283> orbital energies: 0.3827786E+01 ( 104.160eV) 0.3621779E+01 ( 98.554eV) 0.3564204E+01 ( 96.988eV) 0.3547601E+01 ( 96.536eV) 0.3352255E+01 ( 91.220eV) 0.3313699E+01 ( 90.171eV) 0.3299093E+01 ( 89.774eV) 0.3169643E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203481E+01 ( 59.960eV) 0.2159120E+01 ( 58.753eV) 0.2132969E+01 ( 58.042eV) 0.2092237E+01 ( 56.933eV) 0.1980446E+01 ( 53.891eV) 0.1771439E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166475E+00 ( 22.222eV) 0.8134158E+00 ( 22.134eV) 0.7672165E+00 ( 20.877eV) 0.4631447E+00 ( 12.603eV) 0.3903615E+00 ( 10.622eV) 0.3089106E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 1102 pathlength=304.244283 k =< 0.091 0.091 0.818> . =< 0.070 0.121 1.234> orbital energies: 0.3698493E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445201E+01 ( 93.749eV) 0.3390144E+01 ( 92.251eV) 0.3325159E+01 ( 90.483eV) 0.3260477E+01 ( 88.723eV) 0.3176880E+01 ( 86.448eV) 0.3080891E+01 ( 83.836eV) 0.3022066E+01 ( 82.235eV) 0.2734769E+01 ( 74.417eV) 0.2689225E+01 ( 73.178eV) 0.2227258E+01 ( 60.607eV) 0.2177252E+01 ( 59.246eV) 0.2118143E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974232E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428121E+01 ( 38.861eV) 0.1290535E+01 ( 35.118eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407359E+00 ( 22.878eV) 0.8404522E+00 ( 22.870eV) 0.7519950E+00 ( 20.463eV) 0.4327929E+00 ( 11.777eV) 0.4021539E+00 ( 10.943eV) 0.2712433E+00 ( 7.381eV) -0.2265352E+00 ( -6.164eV) Brillouin zone point: 1103 pathlength=304.392362 k =< 0.182 0.091 0.818> . =< 0.209 0.121 1.185> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154320E+01 ( 85.834eV) 0.3088352E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379696E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627529E+01 ( 44.288eV) 0.1434359E+01 ( 39.031eV) 0.1301946E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859083E+00 ( 26.828eV) 0.9004625E+00 ( 24.503eV) 0.8574549E+00 ( 23.333eV) 0.7649910E+00 ( 20.817eV) 0.4145533E+00 ( 11.281eV) 0.3311291E+00 ( 9.011eV) 0.2412080E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) Brillouin zone point: 1104 pathlength=304.540442 k =< 0.273 0.091 0.818> . =< 0.349 0.121 1.135> orbital energies: 0.3632768E+01 ( 98.853eV) 0.3585214E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150913E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622622E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144091E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773037E+00 ( 26.594eV) 0.9670307E+00 ( 26.314eV) 0.8447386E+00 ( 22.987eV) 0.8129450E+00 ( 22.122eV) 0.3835557E+00 ( 10.437eV) 0.2479710E+00 ( 6.748eV) 0.2099896E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1105 == == Optimizing Brillouin Zone Point: 1106 == == Optimizing Brillouin Zone Point: 1107 == == Optimizing Brillouin Zone Point: 1108 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.123016E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.123997E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.102993E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.755285E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1105 pathlength=304.688521 k =< 0.364 0.091 0.818> . =< 0.489 0.121 1.086> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507686E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696931E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922791E+00 ( 27.002eV) 0.8635408E+00 ( 23.498eV) 0.8170784E+00 ( 22.234eV) 0.3490103E+00 ( 9.497eV) 0.2317169E+00 ( 6.305eV) 0.1265176E+00 ( 3.443eV) -0.8968473E-01 ( -2.440eV) Brillouin zone point: 1106 pathlength=304.836600 k =< 0.455 0.091 0.818> . =< 0.628 0.121 1.037> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841092E+01 ( 77.311eV) 0.2811383E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597773E+01 ( 70.690eV) 0.2523835E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091623E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396722E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008731E+01 ( 27.449eV) 0.8936510E+00 ( 24.318eV) 0.7933566E+00 ( 21.589eV) 0.3232370E+00 ( 8.796eV) 0.2409990E+00 ( 6.558eV) 0.5429528E-01 ( 1.477eV) -0.3281676E-01 ( -0.893eV) Brillouin zone point: 1107 pathlength=304.984679 k =< 0.545 0.091 0.818> . =< 0.768 0.121 0.987> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918052E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684638E+01 ( 73.053eV) 0.2647655E+01 ( 72.047eV) 0.2490606E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238179E+01 ( 33.693eV) 0.1023570E+01 ( 27.853eV) 0.9708525E+00 ( 26.418eV) 0.9080296E+00 ( 24.709eV) 0.7751676E+00 ( 21.094eV) 0.3154648E+00 ( 8.584eV) 0.2588774E+00 ( 7.044eV) 0.9538044E-01 ( 2.595eV) -0.6747129E-01 ( -1.836eV) Brillouin zone point: 1108 pathlength=305.132758 k =< 0.636 0.091 0.818> . =< 0.907 0.121 0.938> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101406E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958100E+01 ( 80.495eV) 0.2907472E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712717E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463495E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357450E+00 ( 25.463eV) 0.8928311E+00 ( 24.295eV) 0.7510051E+00 ( 20.436eV) 0.3331587E+00 ( 9.066eV) 0.2762780E+00 ( 7.518eV) 0.1847577E+00 ( 5.028eV) -0.1304448E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1109 == == Optimizing Brillouin Zone Point: 1110 == == Optimizing Brillouin Zone Point: 1111 == == Optimizing Brillouin Zone Point: 1112 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.710597E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.732451E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.898594E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.200462E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1109 pathlength=305.280837 k =< 0.727 0.091 0.818> . =< 1.047 0.121 0.888> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551015E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485408E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091394E+01 ( 84.122eV) 0.2998013E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482546E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763780E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534873E+01 ( 41.766eV) 0.1330677E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626719E+00 ( 26.196eV) 0.9275269E+00 ( 25.239eV) 0.8926732E+00 ( 24.291eV) 0.7125631E+00 ( 19.390eV) 0.3635904E+00 ( 9.894eV) 0.3051933E+00 ( 8.305eV) 0.2684769E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) Brillouin zone point: 1110 pathlength=305.428917 k =< 0.818 0.091 0.818> . =< 1.187 0.121 0.839> orbital energies: 0.3814494E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649656E+01 ( 99.313eV) 0.3435395E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271881E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145603E+01 ( 85.597eV) 0.3083104E+01 ( 83.896eV) 0.2940262E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563074E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2209994E+01 ( 60.137eV) 0.2077553E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317073E+01 ( 35.840eV) 0.1258298E+01 ( 34.240eV) 0.9327558E+00 ( 25.382eV) 0.9026218E+00 ( 24.562eV) 0.9015795E+00 ( 24.533eV) 0.6974297E+00 ( 18.978eV) 0.3878446E+00 ( 10.554eV) 0.3658253E+00 ( 9.955eV) 0.3103664E+00 ( 8.446eV) -0.2180531E+00 ( -5.934eV) Brillouin zone point: 1111 pathlength=305.576996 k =< 0.909 0.091 0.818> . =< 1.326 0.121 0.790> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711250E+01 ( 100.989eV) 0.3684625E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183373E+01 ( 86.625eV) 0.3182856E+01 ( 86.611eV) 0.2959547E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672620E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924794E+01 ( 52.377eV) 0.1664899E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255923E+01 ( 34.176eV) 0.9915433E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430190E+00 ( 22.940eV) 0.7280563E+00 ( 19.812eV) 0.4432944E+00 ( 12.063eV) 0.3630831E+00 ( 9.880eV) 0.3372627E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 1112 pathlength=307.113503 k =< 0.000 0.182 0.818> . =< -0.140 0.242 1.234> orbital energies: 0.3795584E+01 ( 103.284eV) 0.3665478E+01 ( 99.744eV) 0.3467440E+01 ( 94.355eV) 0.3461107E+01 ( 94.182eV) 0.3387154E+01 ( 92.170eV) 0.3253943E+01 ( 88.545eV) 0.3178216E+01 ( 86.484eV) 0.3106902E+01 ( 84.544eV) 0.3025077E+01 ( 82.317eV) 0.3024587E+01 ( 82.304eV) 0.2649102E+01 ( 72.086eV) 0.2642451E+01 ( 71.905eV) 0.2302257E+01 ( 62.648eV) 0.2175272E+01 ( 59.193eV) 0.2163218E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004977E+01 ( 54.559eV) 0.1724831E+01 ( 46.935eV) 0.1717712E+01 ( 46.742eV) 0.1388413E+01 ( 37.781eV) 0.1293632E+01 ( 35.202eV) 0.1251306E+01 ( 34.050eV) 0.1018363E+01 ( 27.711eV) 0.8727800E+00 ( 23.750eV) 0.8282034E+00 ( 22.537eV) 0.8015464E+00 ( 21.811eV) 0.4406633E+00 ( 11.991eV) 0.3028909E+00 ( 8.242eV) 0.2704632E+00 ( 7.360eV) -0.2042340E+00 ( -5.558eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1113 == == Optimizing Brillouin Zone Point: 1114 == == Optimizing Brillouin Zone Point: 1115 == == Optimizing Brillouin Zone Point: 1116 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.183686E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.181256E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.191976E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.107641E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1113 pathlength=307.261582 k =< 0.091 0.182 0.818> . =< 0.000 0.242 1.185> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088351E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165547E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845006E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859084E+00 ( 26.828eV) 0.9004615E+00 ( 24.503eV) 0.8574563E+00 ( 23.333eV) 0.7649909E+00 ( 20.817eV) 0.4145536E+00 ( 11.281eV) 0.3311284E+00 ( 9.011eV) 0.2412089E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 1114 pathlength=307.409661 k =< 0.182 0.182 0.818> . =< 0.140 0.242 1.135> orbital energies: 0.3667145E+01 ( 99.789eV) 0.3561065E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508041E+01 ( 95.459eV) 0.3360192E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031568E+01 ( 82.494eV) 0.2976725E+01 ( 81.001eV) 0.2851477E+01 ( 77.593eV) 0.2725873E+01 ( 74.175eV) 0.2533134E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161131E+01 ( 58.808eV) 0.2131361E+01 ( 57.998eV) 0.2030808E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906977E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535410E+01 ( 41.781eV) 0.1320868E+01 ( 35.943eV) 0.1300624E+01 ( 35.392eV) 0.9338301E+00 ( 25.411eV) 0.9273472E+00 ( 25.235eV) 0.9255245E+00 ( 25.185eV) 0.7310770E+00 ( 19.894eV) 0.3547598E+00 ( 9.654eV) 0.3484137E+00 ( 9.481eV) 0.2083255E+00 ( 5.669eV) -0.1710581E+00 ( -4.655eV) Brillouin zone point: 1115 pathlength=307.557741 k =< 0.273 0.182 0.818> . =< 0.279 0.242 1.086> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972850E+01 ( 80.896eV) 0.2958104E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733367E+01 ( 74.379eV) 0.2712720E+01 ( 73.817eV) 0.2595665E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055321E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700314E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301338E+01 ( 35.412eV) 0.1004671E+01 ( 27.339eV) 0.9357449E+00 ( 25.463eV) 0.8928305E+00 ( 24.295eV) 0.7510043E+00 ( 20.436eV) 0.3331609E+00 ( 9.066eV) 0.2762765E+00 ( 7.518eV) 0.1847574E+00 ( 5.028eV) -0.1304449E+00 ( -3.550eV) Brillouin zone point: 1116 pathlength=307.705820 k =< 0.364 0.182 0.818> . =< 0.419 0.242 1.037> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011254E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446799E+01 ( 66.581eV) 0.2443521E+01 ( 66.492eV) 0.2212078E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033669E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397999E+00 ( 25.573eV) 0.8715485E+00 ( 23.716eV) 0.8119941E+00 ( 22.096eV) 0.2959265E+00 ( 8.053eV) 0.2107913E+00 ( 5.736eV) 0.1568703E+00 ( 4.269eV) -0.7583391E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1117 == == Optimizing Brillouin Zone Point: 1118 == == Optimizing Brillouin Zone Point: 1119 == == Optimizing Brillouin Zone Point: 1120 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.121376E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.934415E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.795817E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.698682E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1117 pathlength=307.853899 k =< 0.455 0.182 0.818> . =< 0.558 0.242 0.987> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881842E+01 ( 78.420eV) 0.2790293E+01 ( 75.928eV) 0.2659155E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543033E+01 ( 41.988eV) 0.1367860E+01 ( 37.222eV) 0.1205372E+01 ( 32.800eV) 0.1047591E+01 ( 28.507eV) 0.9752361E+00 ( 26.538eV) 0.8851486E+00 ( 24.086eV) 0.8412942E+00 ( 22.893eV) 0.2675838E+00 ( 7.281eV) 0.1959036E+00 ( 5.331eV) 0.9417930E-01 ( 2.563eV) -0.1472762E-01 ( -0.401eV) Brillouin zone point: 1118 pathlength=308.001978 k =< 0.545 0.182 0.818> . =< 0.698 0.242 0.938> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073815E+01 ( 83.643eV) 0.2992297E+01 ( 81.425eV) 0.2881842E+01 ( 78.420eV) 0.2790294E+01 ( 75.928eV) 0.2659155E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543033E+01 ( 41.988eV) 0.1367860E+01 ( 37.222eV) 0.1205373E+01 ( 32.800eV) 0.1047591E+01 ( 28.507eV) 0.9752358E+00 ( 26.538eV) 0.8851484E+00 ( 24.086eV) 0.8412941E+00 ( 22.893eV) 0.2675840E+00 ( 7.281eV) 0.1959036E+00 ( 5.331eV) 0.9417921E-01 ( 2.563eV) -0.1472792E-01 ( -0.401eV) Brillouin zone point: 1119 pathlength=308.150057 k =< 0.636 0.182 0.818> . =< 0.838 0.242 0.888> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011254E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917720E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446800E+01 ( 66.581eV) 0.2443522E+01 ( 66.492eV) 0.2212078E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033668E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9397996E+00 ( 25.573eV) 0.8715485E+00 ( 23.716eV) 0.8119944E+00 ( 22.096eV) 0.2959266E+00 ( 8.053eV) 0.2107911E+00 ( 5.736eV) 0.1568704E+00 ( 4.269eV) -0.7583394E-01 ( -2.064eV) Brillouin zone point: 1120 pathlength=308.298136 k =< 0.727 0.182 0.818> . =< 0.977 0.242 0.839> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101407E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958102E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301338E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357448E+00 ( 25.463eV) 0.8928304E+00 ( 24.295eV) 0.7510047E+00 ( 20.436eV) 0.3331609E+00 ( 9.066eV) 0.2762766E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304448E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1121 == == Optimizing Brillouin Zone Point: 1122 == == Optimizing Brillouin Zone Point: 1123 == == Optimizing Brillouin Zone Point: 1124 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.654824E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.751730E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.170869E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.187444E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1121 pathlength=308.446216 k =< 0.818 0.182 0.818> . =< 1.117 0.242 0.790> orbital energies: 0.3667145E+01 ( 99.789eV) 0.3561065E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360192E+01 ( 91.436eV) 0.3187406E+01 ( 86.734eV) 0.3061954E+01 ( 83.321eV) 0.3031567E+01 ( 82.494eV) 0.2976725E+01 ( 81.001eV) 0.2851477E+01 ( 77.593eV) 0.2725872E+01 ( 74.175eV) 0.2533133E+01 ( 68.931eV) 0.2511032E+01 ( 68.329eV) 0.2161131E+01 ( 58.808eV) 0.2131360E+01 ( 57.998eV) 0.2030809E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906977E+01 ( 51.892eV) 0.1592627E+01 ( 43.338eV) 0.1535409E+01 ( 41.781eV) 0.1320868E+01 ( 35.943eV) 0.1300624E+01 ( 35.392eV) 0.9338290E+00 ( 25.411eV) 0.9273403E+00 ( 25.234eV) 0.9255328E+00 ( 25.185eV) 0.7310770E+00 ( 19.894eV) 0.3547596E+00 ( 9.654eV) 0.3484139E+00 ( 9.481eV) 0.2083258E+00 ( 5.669eV) -0.1710580E+00 ( -4.655eV) Brillouin zone point: 1122 pathlength=308.594295 k =< 0.909 0.182 0.818> . =< 1.256 0.242 0.740> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522547E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088351E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165547E+01 ( 58.928eV) 0.2120025E+01 ( 57.689eV) 0.2087986E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434359E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859083E+00 ( 26.828eV) 0.9004619E+00 ( 24.503eV) 0.8574556E+00 ( 23.333eV) 0.7649911E+00 ( 20.817eV) 0.4145526E+00 ( 11.281eV) 0.3311298E+00 ( 9.011eV) 0.2412084E+00 ( 6.564eV) -0.1958920E+00 ( -5.331eV) Brillouin zone point: 1123 pathlength=310.130802 k =< 0.000 0.273 0.818> . =< -0.209 0.363 1.185> orbital energies: 0.3627123E+01 ( 98.700eV) 0.3579735E+01 ( 97.410eV) 0.3563061E+01 ( 96.957eV) 0.3362037E+01 ( 91.486eV) 0.3234152E+01 ( 88.006eV) 0.3189736E+01 ( 86.798eV) 0.3041107E+01 ( 82.753eV) 0.3009193E+01 ( 81.885eV) 0.2972935E+01 ( 80.898eV) 0.2831851E+01 ( 77.059eV) 0.2615858E+01 ( 71.182eV) 0.2580279E+01 ( 70.214eV) 0.2492524E+01 ( 67.826eV) 0.2358039E+01 ( 64.166eV) 0.2122685E+01 ( 57.762eV) 0.2094032E+01 ( 56.982eV) 0.1988678E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672872E+01 ( 45.522eV) 0.1420565E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270494E+01 ( 34.572eV) 0.1034275E+01 ( 28.144eV) 0.9192398E+00 ( 25.014eV) 0.8457375E+00 ( 23.014eV) 0.8157479E+00 ( 22.198eV) 0.4071916E+00 ( 11.080eV) 0.2781338E+00 ( 7.568eV) 0.1767203E+00 ( 4.809eV) -0.1523608E+00 ( -4.146eV) Brillouin zone point: 1124 pathlength=310.278881 k =< 0.091 0.273 0.818> . =< -0.070 0.363 1.135> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585214E+01 ( 97.559eV) 0.3477379E+01 ( 94.625eV) 0.3462425E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150912E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528045E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144091E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773039E+00 ( 26.594eV) 0.9670305E+00 ( 26.314eV) 0.8447390E+00 ( 22.987eV) 0.8129450E+00 ( 22.122eV) 0.3835559E+00 ( 10.437eV) 0.2479712E+00 ( 6.748eV) 0.2099893E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1125 == == Optimizing Brillouin Zone Point: 1126 == == Optimizing Brillouin Zone Point: 1127 == == Optimizing Brillouin Zone Point: 1128 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.183603E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.196669E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.113973E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.101962E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Warning: Lagrange Multiplier tolerance too high: 5.047341041365822E-006 +Try using a smaller time step +Gram-Schmidt being performed, spin: 1 - 10 steepest descent iterations performed Brillouin zone point: 1125 pathlength=310.426960 k =< 0.182 0.273 0.818> . =< 0.070 0.363 1.086> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481225E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101408E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958102E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700314E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330817E+01 ( 36.214eV) 0.1301338E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357452E+00 ( 25.463eV) 0.8928306E+00 ( 24.295eV) 0.7510043E+00 ( 20.436eV) 0.3331612E+00 ( 9.066eV) 0.2762763E+00 ( 7.518eV) 0.1847573E+00 ( 5.028eV) -0.1304449E+00 ( -3.550eV) Brillouin zone point: 1126 pathlength=310.575039 k =< 0.273 0.273 0.818> . =< 0.209 0.363 1.037> orbital energies: 0.3595610E+01 ( 97.842eV) 0.3593605E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273636E+01 ( 89.081eV) 0.3018720E+01 ( 82.144eV) 0.3015053E+01 ( 82.044eV) 0.2950956E+01 ( 80.300eV) 0.2803425E+01 ( 76.286eV) 0.2754515E+01 ( 74.955eV) 0.2709453E+01 ( 73.729eV) 0.2529413E+01 ( 68.829eV) 0.2351045E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198191E+01 ( 59.816eV) 0.2105268E+01 ( 57.288eV) 0.2008013E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596203E+01 ( 43.435eV) 0.1365294E+01 ( 37.152eV) 0.1304695E+01 ( 35.503eV) 0.1020629E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8606001E+00 ( 23.418eV) 0.7133557E+00 ( 19.412eV) 0.3089345E+00 ( 8.407eV) 0.2585208E+00 ( 7.035eV) 0.1561558E+00 ( 4.249eV) -0.9582118E-01 ( -2.607eV) Brillouin zone point: 1127 pathlength=310.723119 k =< 0.364 0.273 0.818> . =< 0.349 0.363 0.987> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596425E+01 ( 97.864eV) 0.3428707E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018832E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714900E+01 ( 73.877eV) 0.2549404E+01 ( 69.373eV) 0.2425680E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001019E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716564E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007654E+01 ( 27.420eV) 0.8416468E+00 ( 22.903eV) 0.7424674E+00 ( 20.204eV) 0.2744098E+00 ( 7.467eV) 0.2176669E+00 ( 5.923eV) 0.1299351E+00 ( 3.536eV) -0.4717983E-01 ( -1.284eV) Brillouin zone point: 1128 pathlength=310.871198 k =< 0.455 0.273 0.818> . =< 0.489 0.363 0.938> orbital energies: 0.3729590E+01 ( 101.488eV) 0.3479396E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098095E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991957E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658174E+01 ( 72.333eV) 0.2570167E+01 ( 69.938eV) 0.2447632E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140045E+01 ( 58.234eV) 0.2107178E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680525E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339146E+01 ( 36.440eV) 0.1280432E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938023E+00 ( 27.043eV) 0.8451284E+00 ( 22.997eV) 0.8211500E+00 ( 22.345eV) 0.2231027E+00 ( 6.071eV) 0.1984505E+00 ( 5.400eV) 0.9540693E-01 ( 2.596eV) 0.1101570E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1129 == == Optimizing Brillouin Zone Point: 1130 == == Optimizing Brillouin Zone Point: 1131 == == Optimizing Brillouin Zone Point: 1132 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.100228E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.848728E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.734084E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.739050E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1129 pathlength=311.019277 k =< 0.545 0.273 0.818> . =< 0.628 0.363 0.888> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105655E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020762E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232623E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694002E+01 ( 46.097eV) 0.1586472E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917843E+00 ( 26.988eV) 0.9774639E+00 ( 26.598eV) 0.9252882E+00 ( 25.179eV) 0.8453606E+00 ( 23.004eV) 0.2289177E+00 ( 6.229eV) 0.1696858E+00 ( 4.617eV) 0.7961228E-01 ( 2.166eV) 0.3651155E-01 ( 0.994eV) Brillouin zone point: 1130 pathlength=311.167356 k =< 0.636 0.273 0.818> . =< 0.768 0.363 0.839> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108927E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659153E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521489E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377601E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367857E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047590E+01 ( 28.507eV) 0.9752314E+00 ( 26.538eV) 0.8851515E+00 ( 24.086eV) 0.8412948E+00 ( 22.893eV) 0.2675864E+00 ( 7.281eV) 0.1959017E+00 ( 5.331eV) 0.9417886E-01 ( 2.563eV) -0.1472724E-01 ( -0.401eV) Brillouin zone point: 1131 pathlength=311.315435 k =< 0.727 0.273 0.818> . =< 0.907 0.363 0.790> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505971E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297600E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066422E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824974E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490604E+01 ( 67.773eV) 0.2470637E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114716E+01 ( 57.545eV) 0.2050700E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525853E+01 ( 41.521eV) 0.1380499E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023568E+01 ( 27.853eV) 0.9708479E+00 ( 26.418eV) 0.9080322E+00 ( 24.709eV) 0.7751675E+00 ( 21.094eV) 0.3154686E+00 ( 8.584eV) 0.2588749E+00 ( 7.044eV) 0.9538020E-01 ( 2.595eV) -0.6747135E-01 ( -1.836eV) Brillouin zone point: 1132 pathlength=311.463514 k =< 0.818 0.273 0.818> . =< 1.047 0.363 0.740> orbital energies: 0.3536015E+01 ( 96.221eV) 0.3494574E+01 ( 95.093eV) 0.3421230E+01 ( 93.097eV) 0.3380627E+01 ( 91.992eV) 0.3277845E+01 ( 89.195eV) 0.3093828E+01 ( 84.188eV) 0.3015986E+01 ( 82.070eV) 0.2961045E+01 ( 80.575eV) 0.2847517E+01 ( 77.485eV) 0.2759185E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552105E+01 ( 69.447eV) 0.2541014E+01 ( 69.145eV) 0.2357090E+01 ( 64.140eV) 0.2180509E+01 ( 59.335eV) 0.2092797E+01 ( 56.948eV) 0.2076915E+01 ( 56.516eV) 0.1816574E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535368E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279856E+01 ( 34.827eV) 0.9849794E+00 ( 26.803eV) 0.9388763E+00 ( 25.548eV) 0.9241899E+00 ( 25.149eV) 0.7543807E+00 ( 20.528eV) 0.3444794E+00 ( 9.374eV) 0.3203689E+00 ( 8.718eV) 0.1088669E+00 ( 2.962eV) -0.1102270E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1133 == == Optimizing Brillouin Zone Point: 1134 == == Optimizing Brillouin Zone Point: 1135 == == Optimizing Brillouin Zone Point: 1136 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.757094E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.172109E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.164848E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.172964E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1133 pathlength=311.611594 k =< 0.909 0.273 0.818> . =< 1.187 0.363 0.691> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282024E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996583E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604616E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068577E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455496E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249433E+00 ( 25.169eV) 0.8532660E+00 ( 23.219eV) 0.7952118E+00 ( 21.639eV) 0.3834236E+00 ( 10.434eV) 0.3191831E+00 ( 8.685eV) 0.1368757E+00 ( 3.725eV) -0.1390690E+00 ( -3.784eV) Brillouin zone point: 1134 pathlength=313.148101 k =< 0.000 0.364 0.818> . =< -0.279 0.484 1.135> orbital energies: 0.3512996E+01 ( 95.594eV) 0.3501143E+01 ( 95.272eV) 0.3491813E+01 ( 95.018eV) 0.3312816E+01 ( 90.147eV) 0.3088980E+01 ( 84.056eV) 0.3065538E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920745E+01 ( 79.478eV) 0.2776221E+01 ( 75.545eV) 0.2752220E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609574E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489568E+01 ( 67.745eV) 0.2270668E+01 ( 61.789eV) 0.2064983E+01 ( 56.191eV) 0.1971559E+01 ( 53.649eV) 0.1934399E+01 ( 52.638eV) 0.1620331E+01 ( 44.092eV) 0.1433203E+01 ( 39.000eV) 0.1349866E+01 ( 36.732eV) 0.1226039E+01 ( 33.362eV) 0.1075503E+01 ( 29.266eV) 0.9371552E+00 ( 25.501eV) 0.8816752E+00 ( 23.992eV) 0.7926109E+00 ( 21.568eV) 0.3761600E+00 ( 10.236eV) 0.2787542E+00 ( 7.585eV) 0.8034521E-01 ( 2.186eV) -0.8864159E-01 ( -2.412eV) Brillouin zone point: 1135 pathlength=313.296180 k =< 0.091 0.364 0.818> . =< -0.140 0.484 1.086> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507685E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140973E+01 ( 85.471eV) 0.3006072E+01 ( 81.800eV) 0.2998202E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696932E+01 ( 73.388eV) 0.2602921E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180852E+01 ( 59.344eV) 0.2093091E+01 ( 56.956eV) 0.2011035E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463705E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922793E+00 ( 27.002eV) 0.8635406E+00 ( 23.498eV) 0.8170787E+00 ( 22.234eV) 0.3490105E+00 ( 9.497eV) 0.2317170E+00 ( 6.305eV) 0.1265174E+00 ( 3.443eV) -0.8968489E-01 ( -2.440eV) Brillouin zone point: 1136 pathlength=313.444259 k =< 0.182 0.364 0.818> . =< 0.000 0.484 1.037> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332850E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011252E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917720E+01 ( 79.396eV) 0.2883120E+01 ( 78.454eV) 0.2639126E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446800E+01 ( 66.581eV) 0.2443522E+01 ( 66.492eV) 0.2212079E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033669E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730580E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398002E+00 ( 25.573eV) 0.8715487E+00 ( 23.716eV) 0.8119940E+00 ( 22.096eV) 0.2959267E+00 ( 8.053eV) 0.2107914E+00 ( 5.736eV) 0.1568700E+00 ( 4.269eV) -0.7583387E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1137 == == Optimizing Brillouin Zone Point: 1138 == == Optimizing Brillouin Zone Point: 1139 == == Optimizing Brillouin Zone Point: 1140 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.182914E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.101366E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.836907E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.824462E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1137 pathlength=313.592338 k =< 0.273 0.364 0.818> . =< 0.140 0.484 0.987> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596426E+01 ( 97.864eV) 0.3428707E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178059E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018833E+01 ( 82.147eV) 0.2863999E+01 ( 77.934eV) 0.2779756E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549400E+01 ( 69.373eV) 0.2425680E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255770E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001018E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716564E+01 ( 46.710eV) 0.1594036E+01 ( 43.376eV) 0.1365506E+01 ( 37.158eV) 0.1284883E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007654E+01 ( 27.420eV) 0.8416472E+00 ( 22.903eV) 0.7424672E+00 ( 20.204eV) 0.2744100E+00 ( 7.467eV) 0.2176669E+00 ( 5.923eV) 0.1299352E+00 ( 3.536eV) -0.4717966E-01 ( -1.284eV) Brillouin zone point: 1138 pathlength=313.740417 k =< 0.364 0.364 0.818> . =< 0.279 0.484 0.938> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527414E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023412E+01 ( 82.272eV) 0.2875774E+01 ( 78.254eV) 0.2707047E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472223E+01 ( 67.273eV) 0.2337998E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177799E+01 ( 59.261eV) 0.2076936E+01 ( 56.517eV) 0.1930313E+01 ( 52.527eV) 0.1773472E+01 ( 48.259eV) 0.1555961E+01 ( 42.340eV) 0.1398300E+01 ( 38.050eV) 0.1274071E+01 ( 34.670eV) 0.1094849E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231267E+00 ( 22.399eV) 0.7034938E+00 ( 19.143eV) 0.2883830E+00 ( 7.847eV) 0.1926475E+00 ( 5.242eV) 0.9013946E-01 ( 2.453eV) -0.5302453E-02 ( -0.144eV) Brillouin zone point: 1139 pathlength=313.888497 k =< 0.455 0.364 0.818> . =< 0.419 0.484 0.888> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161278E+01 ( 86.023eV) 0.3071917E+01 ( 83.592eV) 0.2928308E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643991E+01 ( 71.947eV) 0.2507800E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376119E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179772E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369943E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065318E+01 ( 28.989eV) 0.8217699E+00 ( 22.362eV) 0.7403269E+00 ( 20.145eV) 0.2591350E+00 ( 7.051eV) 0.1899595E+00 ( 5.169eV) 0.5370423E-01 ( 1.461eV) 0.4040639E-01 ( 1.100eV) Brillouin zone point: 1140 pathlength=314.036576 k =< 0.545 0.364 0.818> . =< 0.558 0.484 0.839> orbital energies: 0.3729587E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299165E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991955E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658176E+01 ( 72.333eV) 0.2570174E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388402E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228005E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617922E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938071E+00 ( 27.043eV) 0.8451258E+00 ( 22.997eV) 0.8211532E+00 ( 22.345eV) 0.2231054E+00 ( 6.071eV) 0.1984487E+00 ( 5.400eV) 0.9540605E-01 ( 2.596eV) 0.1101601E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1141 == == Optimizing Brillouin Zone Point: 1142 == == Optimizing Brillouin Zone Point: 1143 == == Optimizing Brillouin Zone Point: 1144 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.902784E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.766724E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.852583E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.832491E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1141 pathlength=314.184655 k =< 0.636 0.364 0.818> . =< 0.698 0.484 0.790> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992295E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521491E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367854E+01 ( 37.221eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752344E+00 ( 26.538eV) 0.8851538E+00 ( 24.086eV) 0.8412943E+00 ( 22.893eV) 0.2675886E+00 ( 7.282eV) 0.1959003E+00 ( 5.331eV) 0.9417905E-01 ( 2.563eV) -0.1472791E-01 ( -0.401eV) Brillouin zone point: 1142 pathlength=314.332734 k =< 0.727 0.364 0.818> . =< 0.838 0.484 0.740> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467899E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130432E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841091E+01 ( 77.311eV) 0.2811389E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597779E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056484E+01 ( 55.960eV) 0.1945939E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476278E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936557E+00 ( 24.318eV) 0.7933569E+00 ( 21.589eV) 0.3232422E+00 ( 8.796eV) 0.2409957E+00 ( 6.558eV) 0.5429511E-01 ( 1.477eV) -0.3281666E-01 ( -0.893eV) Brillouin zone point: 1143 pathlength=314.480813 k =< 0.818 0.364 0.818> . =< 0.977 0.484 0.691> orbital energies: 0.3498625E+01 ( 95.203eV) 0.3477580E+01 ( 94.631eV) 0.3433001E+01 ( 93.417eV) 0.3180030E+01 ( 86.534eV) 0.3124415E+01 ( 85.020eV) 0.3110199E+01 ( 84.634eV) 0.3038680E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837325E+01 ( 77.208eV) 0.2734081E+01 ( 74.399eV) 0.2610928E+01 ( 71.048eV) 0.2561140E+01 ( 69.693eV) 0.2549932E+01 ( 69.388eV) 0.2415388E+01 ( 65.727eV) 0.2400876E+01 ( 65.332eV) 0.2139378E+01 ( 58.216eV) 0.1991590E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575426E+01 ( 42.870eV) 0.1456062E+01 ( 39.622eV) 0.1416288E+01 ( 38.539eV) 0.1231785E+01 ( 33.519eV) 0.1056504E+01 ( 28.749eV) 0.9415057E+00 ( 25.620eV) 0.9075085E+00 ( 24.695eV) 0.7715000E+00 ( 20.994eV) 0.3541676E+00 ( 9.637eV) 0.2936358E+00 ( 7.990eV) 0.3498693E-01 ( 0.952eV) -0.5226567E-01 ( -1.422eV) Brillouin zone point: 1144 pathlength=314.628892 k =< 0.909 0.364 0.818> . =< 1.117 0.484 0.642> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244286E+01 ( 88.282eV) 0.3178479E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722517E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597941E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491641E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959544E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467209E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344024E+00 ( 25.427eV) 0.8462999E+00 ( 23.029eV) 0.8075132E+00 ( 21.974eV) 0.3620734E+00 ( 9.853eV) 0.3172403E+00 ( 8.633eV) 0.4676075E-01 ( 1.272eV) -0.7431400E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1145 == == Optimizing Brillouin Zone Point: 1146 == == Optimizing Brillouin Zone Point: 1147 == == Optimizing Brillouin Zone Point: 1148 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.167554E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.159888E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.186249E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.181786E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1145 pathlength=316.165400 k =< 0.000 0.455 0.818> . =< -0.349 0.605 1.086> orbital energies: 0.3498628E+01 ( 95.203eV) 0.3477573E+01 ( 94.630eV) 0.3433006E+01 ( 93.418eV) 0.3180030E+01 ( 86.534eV) 0.3124411E+01 ( 85.020eV) 0.3110201E+01 ( 84.634eV) 0.3038678E+01 ( 82.687eV) 0.2858204E+01 ( 77.776eV) 0.2837319E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610929E+01 ( 71.048eV) 0.2561136E+01 ( 69.693eV) 0.2549937E+01 ( 69.388eV) 0.2415392E+01 ( 65.727eV) 0.2400872E+01 ( 65.332eV) 0.2139380E+01 ( 58.216eV) 0.1991595E+01 ( 54.194eV) 0.1855592E+01 ( 50.494eV) 0.1575425E+01 ( 42.870eV) 0.1456058E+01 ( 39.622eV) 0.1416290E+01 ( 38.540eV) 0.1231783E+01 ( 33.519eV) 0.1056508E+01 ( 28.749eV) 0.9415114E+00 ( 25.620eV) 0.9075014E+00 ( 24.695eV) 0.7715016E+00 ( 20.994eV) 0.3541616E+00 ( 9.637eV) 0.2936403E+00 ( 7.990eV) 0.3498705E-01 ( 0.952eV) -0.5226567E-01 ( -1.422eV) Brillouin zone point: 1146 pathlength=316.313479 k =< 0.091 0.455 0.818> . =< -0.209 0.605 1.037> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841093E+01 ( 77.311eV) 0.2811383E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597775E+01 ( 70.690eV) 0.2523835E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091623E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945942E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008732E+01 ( 27.449eV) 0.8936510E+00 ( 24.318eV) 0.7933570E+00 ( 21.589eV) 0.3232371E+00 ( 8.796eV) 0.2409992E+00 ( 6.558eV) 0.5429480E-01 ( 1.477eV) -0.3281649E-01 ( -0.893eV) Brillouin zone point: 1147 pathlength=316.461558 k =< 0.182 0.455 0.818> . =< -0.070 0.605 0.987> orbital energies: 0.3571729E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073814E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881841E+01 ( 78.420eV) 0.2790293E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542461E+01 ( 69.184eV) 0.2521487E+01 ( 68.614eV) 0.2459396E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158721E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995671E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543034E+01 ( 41.988eV) 0.1367860E+01 ( 37.222eV) 0.1205372E+01 ( 32.800eV) 0.1047590E+01 ( 28.507eV) 0.9752359E+00 ( 26.538eV) 0.8851491E+00 ( 24.086eV) 0.8412943E+00 ( 22.893eV) 0.2675840E+00 ( 7.281eV) 0.1959039E+00 ( 5.331eV) 0.9417872E-01 ( 2.563eV) -0.1472758E-01 ( -0.401eV) Brillouin zone point: 1148 pathlength=316.609637 k =< 0.273 0.455 0.818> . =< 0.070 0.605 0.938> orbital energies: 0.3729593E+01 ( 101.488eV) 0.3479396E+01 ( 94.680eV) 0.3330339E+01 ( 90.624eV) 0.3299167E+01 ( 89.776eV) 0.3098094E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819193E+01 ( 76.715eV) 0.2770654E+01 ( 75.394eV) 0.2658174E+01 ( 72.333eV) 0.2570167E+01 ( 69.938eV) 0.2447630E+01 ( 66.604eV) 0.2388400E+01 ( 64.992eV) 0.2317663E+01 ( 63.067eV) 0.2228004E+01 ( 60.628eV) 0.2140043E+01 ( 58.234eV) 0.2107186E+01 ( 57.340eV) 0.2042711E+01 ( 55.585eV) 0.1680527E+01 ( 45.730eV) 0.1617927E+01 ( 44.026eV) 0.1339147E+01 ( 36.440eV) 0.1280434E+01 ( 34.843eV) 0.1062314E+01 ( 28.907eV) 0.9938026E+00 ( 27.043eV) 0.8451285E+00 ( 22.997eV) 0.8211499E+00 ( 22.345eV) 0.2231028E+00 ( 6.071eV) 0.1984506E+00 ( 5.400eV) 0.9540659E-01 ( 2.596eV) 0.1101565E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1149 == == Optimizing Brillouin Zone Point: 1150 == == Optimizing Brillouin Zone Point: 1151 == == Optimizing Brillouin Zone Point: 1152 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.896437E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.733916E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.709273E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.763887E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1149 pathlength=316.757716 k =< 0.364 0.455 0.818> . =< 0.209 0.605 0.888> orbital energies: 0.3608528E+01 ( 98.194eV) 0.3590250E+01 ( 97.696eV) 0.3500878E+01 ( 95.264eV) 0.3407166E+01 ( 92.714eV) 0.3161279E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928307E+01 ( 79.684eV) 0.2896518E+01 ( 78.819eV) 0.2658705E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507801E+01 ( 68.241eV) 0.2445359E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309317E+01 ( 62.840eV) 0.2184093E+01 ( 59.433eV) 0.2179771E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729189E+01 ( 47.054eV) 0.1586116E+01 ( 43.161eV) 0.1369942E+01 ( 37.278eV) 0.1280753E+01 ( 34.851eV) 0.1085865E+01 ( 29.548eV) 0.1065318E+01 ( 28.989eV) 0.8217698E+00 ( 22.362eV) 0.7403269E+00 ( 20.145eV) 0.2591351E+00 ( 7.051eV) 0.1899595E+00 ( 5.169eV) 0.5370409E-01 ( 1.461eV) 0.4040611E-01 ( 1.100eV) Brillouin zone point: 1150 pathlength=316.905796 k =< 0.455 0.455 0.818> . =< 0.349 0.605 0.839> orbital energies: 0.3586196E+01 ( 97.586eV) 0.3563513E+01 ( 96.969eV) 0.3527415E+01 ( 95.987eV) 0.3347060E+01 ( 91.079eV) 0.3233155E+01 ( 87.979eV) 0.3082605E+01 ( 83.883eV) 0.3023410E+01 ( 82.272eV) 0.2875773E+01 ( 78.254eV) 0.2707049E+01 ( 73.663eV) 0.2553190E+01 ( 69.476eV) 0.2537527E+01 ( 69.050eV) 0.2472227E+01 ( 67.273eV) 0.2337999E+01 ( 63.621eV) 0.2297635E+01 ( 62.522eV) 0.2264655E+01 ( 61.625eV) 0.2177800E+01 ( 59.261eV) 0.2076937E+01 ( 56.517eV) 0.1930312E+01 ( 52.527eV) 0.1773473E+01 ( 48.259eV) 0.1555960E+01 ( 42.340eV) 0.1398299E+01 ( 38.050eV) 0.1274064E+01 ( 34.669eV) 0.1094854E+01 ( 29.793eV) 0.1071184E+01 ( 29.149eV) 0.8231263E+00 ( 22.399eV) 0.7034948E+00 ( 19.143eV) 0.2883830E+00 ( 7.847eV) 0.1926493E+00 ( 5.242eV) 0.9013816E-01 ( 2.453eV) -0.5302705E-02 ( -0.144eV) Brillouin zone point: 1151 pathlength=317.053875 k =< 0.545 0.455 0.818> . =< 0.489 0.605 0.790> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596427E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315822E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425681E+01 ( 66.007eV) 0.2414363E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365501E+01 ( 37.157eV) 0.1284875E+01 ( 34.964eV) 0.1081058E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416456E+00 ( 22.903eV) 0.7424697E+00 ( 20.204eV) 0.2744106E+00 ( 7.467eV) 0.2176697E+00 ( 5.923eV) 0.1299326E+00 ( 3.536eV) -0.4717987E-01 ( -1.284eV) Brillouin zone point: 1152 pathlength=317.201954 k =< 0.636 0.455 0.818> . =< 0.628 0.605 0.740> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357479E+01 ( 91.362eV) 0.3332851E+01 ( 90.692eV) 0.3223546E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446785E+01 ( 66.581eV) 0.2443539E+01 ( 66.493eV) 0.2212080E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344932E+01 ( 36.598eV) 0.1252881E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398009E+00 ( 25.573eV) 0.8715481E+00 ( 23.716eV) 0.8119982E+00 ( 22.096eV) 0.2959300E+00 ( 8.053eV) 0.2107906E+00 ( 5.736eV) 0.1568691E+00 ( 4.269eV) -0.7583404E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1153 == == Optimizing Brillouin Zone Point: 1154 == == Optimizing Brillouin Zone Point: 1155 == == Optimizing Brillouin Zone Point: 1156 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.844641E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.986753E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.964973E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.165894E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1153 pathlength=317.350033 k =< 0.727 0.455 0.818> . =< 0.768 0.605 0.691> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140970E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839169E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602925E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180847E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337724E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922743E+00 ( 27.001eV) 0.8635470E+00 ( 23.498eV) 0.8170777E+00 ( 22.234eV) 0.3490158E+00 ( 9.497eV) 0.2317134E+00 ( 6.305eV) 0.1265179E+00 ( 3.443eV) -0.8968541E-01 ( -2.440eV) Brillouin zone point: 1154 pathlength=317.498112 k =< 0.818 0.455 0.818> . =< 0.907 0.605 0.642> orbital energies: 0.3512990E+01 ( 95.594eV) 0.3501141E+01 ( 95.272eV) 0.3491823E+01 ( 95.018eV) 0.3312812E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065539E+01 ( 83.418eV) 0.3060674E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776218E+01 ( 75.545eV) 0.2752218E+01 ( 74.892eV) 0.2613010E+01 ( 71.104eV) 0.2609577E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489575E+01 ( 67.745eV) 0.2270662E+01 ( 61.788eV) 0.2064984E+01 ( 56.192eV) 0.1971564E+01 ( 53.649eV) 0.1934398E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433200E+01 ( 39.000eV) 0.1349867E+01 ( 36.732eV) 0.1226035E+01 ( 33.362eV) 0.1075502E+01 ( 29.266eV) 0.9371508E+00 ( 25.501eV) 0.8816823E+00 ( 23.992eV) 0.7926094E+00 ( 21.568eV) 0.3761662E+00 ( 10.236eV) 0.2787496E+00 ( 7.585eV) 0.8034562E-01 ( 2.186eV) -0.8864198E-01 ( -2.412eV) Brillouin zone point: 1155 pathlength=317.646191 k =< 0.909 0.455 0.818> . =< 1.047 0.605 0.592> orbital energies: 0.3599386E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870530E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722514E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491646E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849209E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397271E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344027E+00 ( 25.427eV) 0.8462987E+00 ( 23.029eV) 0.8075151E+00 ( 21.974eV) 0.3620760E+00 ( 9.853eV) 0.3172377E+00 ( 8.633eV) 0.4676117E-01 ( 1.272eV) -0.7431436E-01 ( -2.022eV) Brillouin zone point: 1156 pathlength=319.182699 k =< 0.000 0.545 0.818> . =< -0.419 0.725 1.037> orbital energies: 0.3536010E+01 ( 96.220eV) 0.3494575E+01 ( 95.093eV) 0.3421231E+01 ( 93.097eV) 0.3380630E+01 ( 91.992eV) 0.3277846E+01 ( 89.195eV) 0.3093827E+01 ( 84.188eV) 0.3015981E+01 ( 82.070eV) 0.2961035E+01 ( 80.575eV) 0.2847519E+01 ( 77.486eV) 0.2759190E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552103E+01 ( 69.447eV) 0.2541010E+01 ( 69.145eV) 0.2357093E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092805E+01 ( 56.949eV) 0.2076921E+01 ( 56.516eV) 0.1816576E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535363E+01 ( 41.780eV) 0.1368967E+01 ( 37.252eV) 0.1279852E+01 ( 34.827eV) 0.9849827E+00 ( 26.803eV) 0.9388835E+00 ( 25.549eV) 0.9241822E+00 ( 25.148eV) 0.7543828E+00 ( 20.528eV) 0.3444733E+00 ( 9.374eV) 0.3203738E+00 ( 8.718eV) 0.1088668E+00 ( 2.962eV) -0.1102274E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1157 == == Optimizing Brillouin Zone Point: 1158 == == Optimizing Brillouin Zone Point: 1159 == == Optimizing Brillouin Zone Point: 1160 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.163271E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.184564E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.200090E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.866180E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1157 pathlength=319.330778 k =< 0.091 0.545 0.818> . =< -0.279 0.725 0.987> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066423E+01 ( 83.442eV) 0.2988866E+01 ( 81.332eV) 0.2918053E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470633E+01 ( 67.230eV) 0.2447237E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238179E+01 ( 33.693eV) 0.1023570E+01 ( 27.853eV) 0.9708526E+00 ( 26.418eV) 0.9080294E+00 ( 24.709eV) 0.7751677E+00 ( 21.094eV) 0.3154649E+00 ( 8.584eV) 0.2588776E+00 ( 7.044eV) 0.9538043E-01 ( 2.595eV) -0.6747157E-01 ( -1.836eV) Brillouin zone point: 1158 pathlength=319.478857 k =< 0.182 0.545 0.818> . =< -0.140 0.725 0.938> orbital energies: 0.3571728E+01 ( 97.192eV) 0.3391469E+01 ( 92.287eV) 0.3334771E+01 ( 90.744eV) 0.3218945E+01 ( 87.593eV) 0.3108928E+01 ( 84.599eV) 0.3073814E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881841E+01 ( 78.420eV) 0.2790293E+01 ( 75.928eV) 0.2659154E+01 ( 72.360eV) 0.2542459E+01 ( 69.184eV) 0.2521489E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158720E+01 ( 58.742eV) 0.2055077E+01 ( 55.922eV) 0.1995672E+01 ( 54.305eV) 0.1692624E+01 ( 46.059eV) 0.1543033E+01 ( 41.988eV) 0.1367860E+01 ( 37.222eV) 0.1205372E+01 ( 32.800eV) 0.1047590E+01 ( 28.507eV) 0.9752366E+00 ( 26.538eV) 0.8851485E+00 ( 24.086eV) 0.8412944E+00 ( 22.893eV) 0.2675835E+00 ( 7.281eV) 0.1959041E+00 ( 5.331eV) 0.9417796E-01 ( 2.563eV) -0.1472651E-01 ( -0.401eV) Brillouin zone point: 1159 pathlength=319.626936 k =< 0.273 0.545 0.818> . =< 0.000 0.725 0.888> orbital energies: 0.3660729E+01 ( 99.614eV) 0.3565033E+01 ( 97.010eV) 0.3260097E+01 ( 88.712eV) 0.3105656E+01 ( 84.510eV) 0.3039021E+01 ( 82.697eV) 0.3035455E+01 ( 82.600eV) 0.3020761E+01 ( 82.200eV) 0.2972203E+01 ( 80.878eV) 0.2689718E+01 ( 73.192eV) 0.2664402E+01 ( 72.503eV) 0.2582398E+01 ( 70.271eV) 0.2530662E+01 ( 68.863eV) 0.2341047E+01 ( 63.704eV) 0.2312956E+01 ( 62.939eV) 0.2232623E+01 ( 60.753eV) 0.2183661E+01 ( 59.421eV) 0.2120653E+01 ( 57.706eV) 0.2055718E+01 ( 55.939eV) 0.1694003E+01 ( 46.097eV) 0.1586472E+01 ( 43.170eV) 0.1343645E+01 ( 36.563eV) 0.1255871E+01 ( 34.174eV) 0.9917844E+00 ( 26.988eV) 0.9774639E+00 ( 26.598eV) 0.9252882E+00 ( 25.179eV) 0.8453606E+00 ( 23.004eV) 0.2289177E+00 ( 6.229eV) 0.1696858E+00 ( 4.617eV) 0.7961228E-01 ( 2.166eV) 0.3651155E-01 ( 0.994eV) Brillouin zone point: 1160 pathlength=319.775015 k =< 0.364 0.545 0.818> . =< 0.140 0.725 0.839> orbital energies: 0.3729587E+01 ( 101.488eV) 0.3479398E+01 ( 94.680eV) 0.3330341E+01 ( 90.624eV) 0.3299166E+01 ( 89.776eV) 0.3098093E+01 ( 84.304eV) 0.3049871E+01 ( 82.992eV) 0.2991956E+01 ( 81.416eV) 0.2819194E+01 ( 76.715eV) 0.2770653E+01 ( 75.394eV) 0.2658176E+01 ( 72.333eV) 0.2570174E+01 ( 69.939eV) 0.2447628E+01 ( 66.604eV) 0.2388401E+01 ( 64.992eV) 0.2317665E+01 ( 63.067eV) 0.2228005E+01 ( 60.628eV) 0.2140046E+01 ( 58.234eV) 0.2107174E+01 ( 57.340eV) 0.2042707E+01 ( 55.585eV) 0.1680528E+01 ( 45.730eV) 0.1617923E+01 ( 44.026eV) 0.1339138E+01 ( 36.440eV) 0.1280436E+01 ( 34.843eV) 0.1062309E+01 ( 28.907eV) 0.9938067E+00 ( 27.043eV) 0.8451256E+00 ( 22.997eV) 0.8211533E+00 ( 22.345eV) 0.2231028E+00 ( 6.071eV) 0.1984514E+00 ( 5.400eV) 0.9540620E-01 ( 2.596eV) 0.1101572E-01 ( 0.300eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1161 == == Optimizing Brillouin Zone Point: 1162 == == Optimizing Brillouin Zone Point: 1163 == == Optimizing Brillouin Zone Point: 1164 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.638063E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.670292E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.705586E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.857583E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1161 pathlength=319.923094 k =< 0.455 0.545 0.818> . =< 0.279 0.725 0.790> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596426E+01 ( 97.865eV) 0.3428705E+01 ( 93.301eV) 0.3315823E+01 ( 90.229eV) 0.3178058E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2863998E+01 ( 77.934eV) 0.2779757E+01 ( 75.642eV) 0.2714902E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425676E+01 ( 66.007eV) 0.2414368E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255772E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001020E+01 ( 54.451eV) 0.1944727E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365500E+01 ( 37.157eV) 0.1284876E+01 ( 34.964eV) 0.1081059E+01 ( 29.417eV) 0.1007658E+01 ( 27.420eV) 0.8416455E+00 ( 22.903eV) 0.7424696E+00 ( 20.204eV) 0.2744104E+00 ( 7.467eV) 0.2176698E+00 ( 5.923eV) 0.1299326E+00 ( 3.536eV) -0.4717984E-01 ( -1.284eV) Brillouin zone point: 1162 pathlength=320.071174 k =< 0.545 0.545 0.818> . =< 0.419 0.725 0.740> orbital energies: 0.3595611E+01 ( 97.842eV) 0.3593599E+01 ( 97.788eV) 0.3452106E+01 ( 93.937eV) 0.3348653E+01 ( 91.122eV) 0.3273637E+01 ( 89.081eV) 0.3018720E+01 ( 82.144eV) 0.3015054E+01 ( 82.044eV) 0.2950951E+01 ( 80.300eV) 0.2803425E+01 ( 76.286eV) 0.2754512E+01 ( 74.955eV) 0.2709460E+01 ( 73.729eV) 0.2529411E+01 ( 68.829eV) 0.2351045E+01 ( 63.976eV) 0.2288563E+01 ( 62.275eV) 0.2198194E+01 ( 59.816eV) 0.2105269E+01 ( 57.288eV) 0.2008018E+01 ( 54.641eV) 0.1844773E+01 ( 50.199eV) 0.1702458E+01 ( 46.327eV) 0.1596202E+01 ( 43.435eV) 0.1365290E+01 ( 37.152eV) 0.1304682E+01 ( 35.502eV) 0.1020635E+01 ( 27.773eV) 0.1009685E+01 ( 27.475eV) 0.8605984E+00 ( 23.418eV) 0.7133584E+00 ( 19.412eV) 0.3089344E+00 ( 8.407eV) 0.2585257E+00 ( 7.035eV) 0.1561522E+00 ( 4.249eV) -0.9582164E-01 ( -2.607eV) Brillouin zone point: 1163 pathlength=320.219253 k =< 0.636 0.545 0.818> . =< 0.558 0.725 0.691> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101405E+01 ( 84.394eV) 0.2972853E+01 ( 80.896eV) 0.2958100E+01 ( 80.495eV) 0.2907475E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964792E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357499E+00 ( 25.463eV) 0.8928277E+00 ( 24.295eV) 0.7510082E+00 ( 20.436eV) 0.3331647E+00 ( 9.066eV) 0.2762784E+00 ( 7.518eV) 0.1847535E+00 ( 5.027eV) -0.1304452E+00 ( -3.550eV) Brillouin zone point: 1164 pathlength=320.367332 k =< 0.727 0.545 0.818> . =< 0.698 0.725 0.642> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585215E+01 ( 97.559eV) 0.3477385E+01 ( 94.625eV) 0.3462421E+01 ( 94.218eV) 0.3317003E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773015E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447389E+00 ( 22.987eV) 0.8129499E+00 ( 22.122eV) 0.3835618E+00 ( 10.437eV) 0.2479699E+00 ( 6.748eV) 0.2099870E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1165 == == Optimizing Brillouin Zone Point: 1166 == == Optimizing Brillouin Zone Point: 1167 == == Optimizing Brillouin Zone Point: 1168 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.957236E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.922388E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.180448E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.185190E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1165 pathlength=320.515411 k =< 0.818 0.545 0.818> . =< 0.838 0.725 0.592> orbital energies: 0.3627121E+01 ( 98.700eV) 0.3579736E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362034E+01 ( 91.486eV) 0.3234147E+01 ( 88.006eV) 0.3189737E+01 ( 86.798eV) 0.3041111E+01 ( 82.754eV) 0.3009188E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831852E+01 ( 77.059eV) 0.2615854E+01 ( 71.182eV) 0.2580280E+01 ( 70.214eV) 0.2492522E+01 ( 67.826eV) 0.2358043E+01 ( 64.166eV) 0.2122683E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988680E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672869E+01 ( 45.521eV) 0.1420562E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270487E+01 ( 34.572eV) 0.1034274E+01 ( 28.144eV) 0.9192366E+00 ( 25.014eV) 0.8457448E+00 ( 23.014eV) 0.8157466E+00 ( 22.198eV) 0.4071979E+00 ( 11.081eV) 0.2781294E+00 ( 7.568eV) 0.1767207E+00 ( 4.809eV) -0.1523611E+00 ( -4.146eV) Brillouin zone point: 1166 pathlength=320.663490 k =< 0.909 0.545 0.818> . =< 0.977 0.725 0.543> orbital energies: 0.3589472E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043170E+01 ( 82.810eV) 0.2996576E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771706E+01 ( 75.423eV) 0.2644142E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249436E+00 ( 25.169eV) 0.8532635E+00 ( 23.219eV) 0.7952162E+00 ( 21.639eV) 0.3834298E+00 ( 10.434eV) 0.3191769E+00 ( 8.685eV) 0.1368765E+00 ( 3.725eV) -0.1390694E+00 ( -3.784eV) Brillouin zone point: 1167 pathlength=322.199997 k =< 0.000 0.636 0.818> . =< -0.489 0.846 0.987> orbital energies: 0.3667142E+01 ( 99.789eV) 0.3561073E+01 ( 96.902eV) 0.3511335E+01 ( 95.549eV) 0.3508037E+01 ( 95.459eV) 0.3360196E+01 ( 91.436eV) 0.3187407E+01 ( 86.734eV) 0.3061944E+01 ( 83.320eV) 0.3031577E+01 ( 82.494eV) 0.2976719E+01 ( 81.001eV) 0.2851478E+01 ( 77.593eV) 0.2725870E+01 ( 74.175eV) 0.2533130E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161141E+01 ( 58.808eV) 0.2131364E+01 ( 57.998eV) 0.2030812E+01 ( 55.262eV) 0.1969921E+01 ( 53.605eV) 0.1906973E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1535407E+01 ( 41.781eV) 0.1320866E+01 ( 35.943eV) 0.1300621E+01 ( 35.392eV) 0.9338309E+00 ( 25.411eV) 0.9273550E+00 ( 25.235eV) 0.9255167E+00 ( 25.185eV) 0.7310797E+00 ( 19.894eV) 0.3547647E+00 ( 9.654eV) 0.3484081E+00 ( 9.481eV) 0.2083257E+00 ( 5.669eV) -0.1710583E+00 ( -4.655eV) Brillouin zone point: 1168 pathlength=322.348077 k =< 0.091 0.636 0.818> . =< -0.349 0.846 0.938> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481224E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101406E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958100E+01 ( 80.495eV) 0.2907472E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463495E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536368E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357448E+00 ( 25.463eV) 0.8928310E+00 ( 24.295eV) 0.7510052E+00 ( 20.436eV) 0.3331586E+00 ( 9.066eV) 0.2762781E+00 ( 7.518eV) 0.1847575E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1169 == == Optimizing Brillouin Zone Point: 1170 == == Optimizing Brillouin Zone Point: 1171 == == Optimizing Brillouin Zone Point: 1172 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.190239E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.194255E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.934448E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.795148E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1169 pathlength=322.496156 k =< 0.182 0.636 0.818> . =< -0.209 0.846 0.888> orbital energies: 0.3687839E+01 ( 100.352eV) 0.3449367E+01 ( 93.863eV) 0.3357478E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223549E+01 ( 87.718eV) 0.3011255E+01 ( 81.941eV) 0.2995377E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883119E+01 ( 78.454eV) 0.2639124E+01 ( 71.815eV) 0.2576750E+01 ( 70.117eV) 0.2540583E+01 ( 69.133eV) 0.2446800E+01 ( 66.581eV) 0.2443521E+01 ( 66.492eV) 0.2212079E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033669E+01 ( 55.339eV) 0.1914600E+01 ( 52.099eV) 0.1730581E+01 ( 47.092eV) 0.1537149E+01 ( 41.828eV) 0.1344939E+01 ( 36.598eV) 0.1252885E+01 ( 34.093eV) 0.1060581E+01 ( 28.860eV) 0.9397996E+00 ( 25.573eV) 0.8715485E+00 ( 23.716eV) 0.8119944E+00 ( 22.096eV) 0.2959266E+00 ( 8.053eV) 0.2107911E+00 ( 5.736eV) 0.1568704E+00 ( 4.269eV) -0.7583394E-01 ( -2.064eV) Brillouin zone point: 1170 pathlength=322.644235 k =< 0.273 0.636 0.818> . =< -0.070 0.846 0.839> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073813E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881844E+01 ( 78.420eV) 0.2790297E+01 ( 75.928eV) 0.2659153E+01 ( 72.360eV) 0.2542463E+01 ( 69.184eV) 0.2521490E+01 ( 68.614eV) 0.2459393E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252999E+01 ( 61.308eV) 0.2158719E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692623E+01 ( 46.059eV) 0.1543038E+01 ( 41.989eV) 0.1367857E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047589E+01 ( 28.507eV) 0.9752317E+00 ( 26.538eV) 0.8851517E+00 ( 24.086eV) 0.8412940E+00 ( 22.893eV) 0.2675869E+00 ( 7.281eV) 0.1959014E+00 ( 5.331eV) 0.9417935E-01 ( 2.563eV) -0.1472776E-01 ( -0.401eV) Brillouin zone point: 1171 pathlength=322.792314 k =< 0.364 0.636 0.818> . =< 0.070 0.846 0.790> orbital energies: 0.3571731E+01 ( 97.193eV) 0.3391470E+01 ( 92.287eV) 0.3334770E+01 ( 90.744eV) 0.3218944E+01 ( 87.593eV) 0.3108926E+01 ( 84.599eV) 0.3073812E+01 ( 83.643eV) 0.2992296E+01 ( 81.425eV) 0.2881843E+01 ( 78.420eV) 0.2790295E+01 ( 75.928eV) 0.2659158E+01 ( 72.360eV) 0.2542464E+01 ( 69.185eV) 0.2521492E+01 ( 68.614eV) 0.2459395E+01 ( 66.924eV) 0.2377600E+01 ( 64.698eV) 0.2252997E+01 ( 61.308eV) 0.2158720E+01 ( 58.742eV) 0.2055075E+01 ( 55.922eV) 0.1995670E+01 ( 54.305eV) 0.1692625E+01 ( 46.059eV) 0.1543037E+01 ( 41.989eV) 0.1367854E+01 ( 37.222eV) 0.1205374E+01 ( 32.800eV) 0.1047585E+01 ( 28.506eV) 0.9752344E+00 ( 26.538eV) 0.8851534E+00 ( 24.086eV) 0.8412941E+00 ( 22.893eV) 0.2675885E+00 ( 7.282eV) 0.1959000E+00 ( 5.331eV) 0.9417939E-01 ( 2.563eV) -0.1472832E-01 ( -0.401eV) Brillouin zone point: 1172 pathlength=322.940393 k =< 0.455 0.636 0.818> . =< 0.209 0.846 0.740> orbital energies: 0.3687837E+01 ( 100.352eV) 0.3449368E+01 ( 93.863eV) 0.3357477E+01 ( 91.362eV) 0.3332852E+01 ( 90.692eV) 0.3223547E+01 ( 87.718eV) 0.3011251E+01 ( 81.941eV) 0.2995375E+01 ( 81.509eV) 0.2917719E+01 ( 79.396eV) 0.2883125E+01 ( 78.454eV) 0.2639125E+01 ( 71.815eV) 0.2576750E+01 ( 70.118eV) 0.2540584E+01 ( 69.133eV) 0.2446801E+01 ( 66.581eV) 0.2443524E+01 ( 66.492eV) 0.2212080E+01 ( 60.194eV) 0.2058020E+01 ( 56.002eV) 0.2033666E+01 ( 55.339eV) 0.1914598E+01 ( 52.099eV) 0.1730583E+01 ( 47.092eV) 0.1537148E+01 ( 41.828eV) 0.1344932E+01 ( 36.598eV) 0.1252881E+01 ( 34.093eV) 0.1060580E+01 ( 28.860eV) 0.9398013E+00 ( 25.573eV) 0.8715471E+00 ( 23.716eV) 0.8119981E+00 ( 22.096eV) 0.2959309E+00 ( 8.053eV) 0.2107901E+00 ( 5.736eV) 0.1568686E+00 ( 4.269eV) -0.7583438E-01 ( -2.064eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1173 == == Optimizing Brillouin Zone Point: 1174 == == Optimizing Brillouin Zone Point: 1175 == == Optimizing Brillouin Zone Point: 1176 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.698217E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.654721E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.751329E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.107008E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1173 pathlength=323.088473 k =< 0.545 0.636 0.818> . =< 0.349 0.846 0.691> orbital energies: 0.3637353E+01 ( 98.978eV) 0.3533145E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972853E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907476E+01 ( 79.117eV) 0.2733368E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595661E+01 ( 70.632eV) 0.2463499E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173102E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964792E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301327E+01 ( 35.411eV) 0.1004673E+01 ( 27.339eV) 0.9357479E+00 ( 25.463eV) 0.8928276E+00 ( 24.295eV) 0.7510083E+00 ( 20.436eV) 0.3331643E+00 ( 9.066eV) 0.2762787E+00 ( 7.518eV) 0.1847536E+00 ( 5.027eV) -0.1304452E+00 ( -3.550eV) Brillouin zone point: 1174 pathlength=323.236552 k =< 0.636 0.636 0.818> . =< 0.489 0.846 0.642> orbital energies: 0.3667144E+01 ( 99.789eV) 0.3561067E+01 ( 96.902eV) 0.3511337E+01 ( 95.549eV) 0.3508040E+01 ( 95.459eV) 0.3360191E+01 ( 91.436eV) 0.3187401E+01 ( 86.734eV) 0.3061955E+01 ( 83.321eV) 0.3031577E+01 ( 82.494eV) 0.2976724E+01 ( 81.001eV) 0.2851476E+01 ( 77.593eV) 0.2725869E+01 ( 74.175eV) 0.2533134E+01 ( 68.931eV) 0.2511031E+01 ( 68.329eV) 0.2161141E+01 ( 58.808eV) 0.2131362E+01 ( 57.998eV) 0.2030811E+01 ( 55.262eV) 0.1969922E+01 ( 53.605eV) 0.1906977E+01 ( 51.892eV) 0.1592623E+01 ( 43.338eV) 0.1535409E+01 ( 41.781eV) 0.1320863E+01 ( 35.943eV) 0.1300613E+01 ( 35.392eV) 0.9338260E+00 ( 25.411eV) 0.9273444E+00 ( 25.235eV) 0.9255326E+00 ( 25.185eV) 0.7310812E+00 ( 19.894eV) 0.3547660E+00 ( 9.654eV) 0.3484136E+00 ( 9.481eV) 0.2083215E+00 ( 5.669eV) -0.1710584E+00 ( -4.655eV) Brillouin zone point: 1175 pathlength=323.384631 k =< 0.727 0.636 0.818> . =< 0.628 0.846 0.592> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522544E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358834E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165559E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434356E+01 ( 39.031eV) 0.1301939E+01 ( 35.428eV) 0.1275284E+01 ( 34.703eV) 0.9859041E+00 ( 26.828eV) 0.9004635E+00 ( 24.503eV) 0.8574555E+00 ( 23.333eV) 0.7649963E+00 ( 20.817eV) 0.4145586E+00 ( 11.281eV) 0.3311308E+00 ( 9.011eV) 0.2412038E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) Brillouin zone point: 1176 pathlength=323.532710 k =< 0.818 0.636 0.818> . =< 0.768 0.846 0.543> orbital energies: 0.3795583E+01 ( 103.284eV) 0.3665485E+01 ( 99.744eV) 0.3467435E+01 ( 94.354eV) 0.3461108E+01 ( 94.182eV) 0.3387154E+01 ( 92.170eV) 0.3253937E+01 ( 88.545eV) 0.3178227E+01 ( 86.485eV) 0.3106897E+01 ( 84.544eV) 0.3025061E+01 ( 82.317eV) 0.3024606E+01 ( 82.304eV) 0.2649100E+01 ( 72.086eV) 0.2642451E+01 ( 71.905eV) 0.2302255E+01 ( 62.648eV) 0.2175285E+01 ( 59.193eV) 0.2163218E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004978E+01 ( 54.559eV) 0.1724841E+01 ( 46.936eV) 0.1717698E+01 ( 46.741eV) 0.1388410E+01 ( 37.781eV) 0.1293624E+01 ( 35.202eV) 0.1251307E+01 ( 34.050eV) 0.1018359E+01 ( 27.711eV) 0.8727785E+00 ( 23.750eV) 0.8282022E+00 ( 22.537eV) 0.8015532E+00 ( 21.812eV) 0.4406699E+00 ( 11.991eV) 0.3028895E+00 ( 8.242eV) 0.2704605E+00 ( 7.360eV) -0.2042342E+00 ( -5.558eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1177 == == Optimizing Brillouin Zone Point: 1178 == == Optimizing Brillouin Zone Point: 1179 == == Optimizing Brillouin Zone Point: 1180 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.967880E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.189120E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.199234E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.184730E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1177 pathlength=323.680789 k =< 0.909 0.636 0.818> . =< 0.907 0.846 0.494> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088348E+01 ( 84.039eV) 0.2980025E+01 ( 81.091eV) 0.2965913E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087985E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.205eV) 0.1627525E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275286E+01 ( 34.703eV) 0.9859078E+00 ( 26.828eV) 0.9004619E+00 ( 24.503eV) 0.8574542E+00 ( 23.333eV) 0.7649956E+00 ( 20.817eV) 0.4145597E+00 ( 11.281eV) 0.3311232E+00 ( 9.010eV) 0.2412088E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) Brillouin zone point: 1178 pathlength=325.217296 k =< 0.000 0.727 0.818> . =< -0.558 0.967 0.938> orbital energies: 0.3814492E+01 ( 103.798eV) 0.3688529E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435399E+01 ( 93.483eV) 0.3308813E+01 ( 90.038eV) 0.3271883E+01 ( 89.033eV) 0.3172815E+01 ( 86.337eV) 0.3145612E+01 ( 85.597eV) 0.3083106E+01 ( 83.896eV) 0.2940255E+01 ( 80.009eV) 0.2828743E+01 ( 76.975eV) 0.2563073E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210000E+01 ( 60.138eV) 0.2077557E+01 ( 56.534eV) 0.2046665E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317072E+01 ( 35.840eV) 0.1258296E+01 ( 34.240eV) 0.9327537E+00 ( 25.382eV) 0.9026253E+00 ( 24.562eV) 0.9015776E+00 ( 24.533eV) 0.6974318E+00 ( 18.978eV) 0.3878501E+00 ( 10.554eV) 0.3658195E+00 ( 9.955eV) 0.3103665E+00 ( 8.446eV) -0.2180532E+00 ( -5.934eV) Brillouin zone point: 1179 pathlength=325.365376 k =< 0.091 0.727 0.818> . =< -0.419 0.967 0.888> orbital energies: 0.3755863E+01 ( 102.203eV) 0.3551015E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485407E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201179E+01 ( 87.109eV) 0.3091393E+01 ( 84.122eV) 0.2998012E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912538E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482546E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008960E+01 ( 54.667eV) 0.1981845E+01 ( 53.929eV) 0.1763781E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534873E+01 ( 41.766eV) 0.1330676E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626720E+00 ( 26.196eV) 0.9275271E+00 ( 25.239eV) 0.8926733E+00 ( 24.291eV) 0.7125630E+00 ( 19.390eV) 0.3635905E+00 ( 9.894eV) 0.3051935E+00 ( 8.305eV) 0.2684770E+00 ( 7.306eV) -0.1819207E+00 ( -4.950eV) Brillouin zone point: 1180 pathlength=325.513455 k =< 0.182 0.727 0.818> . =< -0.279 0.967 0.839> orbital energies: 0.3637348E+01 ( 98.978eV) 0.3533147E+01 ( 96.143eV) 0.3481224E+01 ( 94.730eV) 0.3388705E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101409E+01 ( 84.394eV) 0.2972849E+01 ( 80.896eV) 0.2958102E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733366E+01 ( 74.379eV) 0.2712719E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463498E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173096E+01 ( 59.133eV) 0.2055320E+01 ( 55.929eV) 0.1964793E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536371E+01 ( 41.807eV) 0.1330817E+01 ( 36.214eV) 0.1301338E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357447E+00 ( 25.463eV) 0.8928306E+00 ( 24.295eV) 0.7510044E+00 ( 20.436eV) 0.3331611E+00 ( 9.066eV) 0.2762762E+00 ( 7.518eV) 0.1847575E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1181 == == Optimizing Brillouin Zone Point: 1182 == == Optimizing Brillouin Zone Point: 1183 == == Optimizing Brillouin Zone Point: 1184 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.213227E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.910612E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.922142E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.804792E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1181 pathlength=325.661534 k =< 0.273 0.727 0.818> . =< -0.140 0.967 0.790> orbital energies: 0.3568049E+01 ( 97.092eV) 0.3505971E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200184E+01 ( 87.082eV) 0.3066421E+01 ( 83.442eV) 0.2988867E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647657E+01 ( 72.047eV) 0.2490610E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242288E+01 ( 61.016eV) 0.2114718E+01 ( 57.545eV) 0.2050701E+01 ( 55.803eV) 0.1891913E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525853E+01 ( 41.521eV) 0.1380500E+01 ( 37.566eV) 0.1238181E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708478E+00 ( 26.418eV) 0.9080323E+00 ( 24.709eV) 0.7751671E+00 ( 21.094eV) 0.3154701E+00 ( 8.584eV) 0.2588732E+00 ( 7.044eV) 0.9538039E-01 ( 2.595eV) -0.6747172E-01 ( -1.836eV) Brillouin zone point: 1182 pathlength=325.809613 k =< 0.364 0.727 0.818> . =< 0.000 0.967 0.740> orbital energies: 0.3581076E+01 ( 97.447eV) 0.3467898E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287761E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998330E+01 ( 81.589eV) 0.2841089E+01 ( 77.311eV) 0.2811391E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597778E+01 ( 70.690eV) 0.2523831E+01 ( 68.677eV) 0.2480991E+01 ( 67.512eV) 0.2451173E+01 ( 66.700eV) 0.2322632E+01 ( 63.203eV) 0.2091622E+01 ( 56.916eV) 0.2056482E+01 ( 55.960eV) 0.1945939E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476278E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176195E+01 ( 32.006eV) 0.1051392E+01 ( 28.610eV) 0.1008726E+01 ( 27.449eV) 0.8936562E+00 ( 24.318eV) 0.7933565E+00 ( 21.588eV) 0.3232427E+00 ( 8.796eV) 0.2409948E+00 ( 6.558eV) 0.5429512E-01 ( 1.477eV) -0.3281623E-01 ( -0.893eV) Brillouin zone point: 1183 pathlength=325.957692 k =< 0.455 0.727 0.818> . =< 0.140 0.967 0.691> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507687E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381655E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998195E+01 ( 81.586eV) 0.2951962E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602926E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465291E+01 ( 67.085eV) 0.2180848E+01 ( 59.344eV) 0.2093092E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463704E+01 ( 39.830eV) 0.1337725E+01 ( 36.402eV) 0.1214799E+01 ( 33.057eV) 0.1029281E+01 ( 28.008eV) 0.9922741E+00 ( 27.001eV) 0.8635458E+00 ( 23.498eV) 0.8170784E+00 ( 22.234eV) 0.3490160E+00 ( 9.497eV) 0.2317128E+00 ( 6.305eV) 0.1265182E+00 ( 3.443eV) -0.8968534E-01 ( -2.440eV) Brillouin zone point: 1184 pathlength=326.105771 k =< 0.545 0.727 0.818> . =< 0.279 0.967 0.642> orbital energies: 0.3632768E+01 ( 98.853eV) 0.3585216E+01 ( 97.559eV) 0.3477385E+01 ( 94.625eV) 0.3462422E+01 ( 94.218eV) 0.3317002E+01 ( 90.261eV) 0.3150911E+01 ( 85.741eV) 0.3028268E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939438E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568893E+01 ( 69.904eV) 0.2528043E+01 ( 68.792eV) 0.2306720E+01 ( 62.770eV) 0.2144099E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001452E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754284E+01 ( 47.737eV) 0.1448524E+01 ( 39.417eV) 0.1290147E+01 ( 35.107eV) 0.1280095E+01 ( 34.833eV) 0.9773014E+00 ( 26.594eV) 0.9670313E+00 ( 26.314eV) 0.8447386E+00 ( 22.987eV) 0.8129500E+00 ( 22.122eV) 0.3835616E+00 ( 10.437eV) 0.2479698E+00 ( 6.748eV) 0.2099873E+00 ( 5.714eV) -0.1494858E+00 ( -4.068eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1185 == == Optimizing Brillouin Zone Point: 1186 == == Optimizing Brillouin Zone Point: 1187 == == Optimizing Brillouin Zone Point: 1188 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.674022E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.756926E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.941516E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.110489E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1185 pathlength=326.253851 k =< 0.636 0.727 0.818> . =< 0.419 0.967 0.592> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522545E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358835E+01 ( 91.399eV) 0.3299920E+01 ( 89.796eV) 0.3154328E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980026E+01 ( 81.091eV) 0.2965908E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617166E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627525E+01 ( 44.288eV) 0.1434355E+01 ( 39.031eV) 0.1301937E+01 ( 35.428eV) 0.1275286E+01 ( 34.703eV) 0.9859041E+00 ( 26.828eV) 0.9004640E+00 ( 24.503eV) 0.8574549E+00 ( 23.333eV) 0.7649964E+00 ( 20.817eV) 0.4145594E+00 ( 11.281eV) 0.3311304E+00 ( 9.011eV) 0.2412033E+00 ( 6.564eV) -0.1958924E+00 ( -5.331eV) Brillouin zone point: 1186 pathlength=326.401930 k =< 0.727 0.727 0.818> . =< 0.558 0.967 0.543> orbital energies: 0.3698494E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553186E+01 ( 96.688eV) 0.3445195E+01 ( 93.749eV) 0.3390138E+01 ( 92.251eV) 0.3325167E+01 ( 90.483eV) 0.3260478E+01 ( 88.723eV) 0.3176890E+01 ( 86.448eV) 0.3080883E+01 ( 83.836eV) 0.3022064E+01 ( 82.235eV) 0.2734770E+01 ( 74.417eV) 0.2689227E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177266E+01 ( 59.247eV) 0.2118138E+01 ( 57.638eV) 0.2060611E+01 ( 56.073eV) 0.1974233E+01 ( 53.722eV) 0.1875003E+01 ( 51.022eV) 0.1504995E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290528E+01 ( 35.117eV) 0.1276506E+01 ( 34.736eV) 0.1017555E+01 ( 27.689eV) 0.8406948E+00 ( 22.877eV) 0.8404933E+00 ( 22.871eV) 0.7520009E+00 ( 20.463eV) 0.4328009E+00 ( 11.777eV) 0.4021537E+00 ( 10.943eV) 0.2712384E+00 ( 7.381eV) -0.2265353E+00 ( -6.164eV) Brillouin zone point: 1187 pathlength=326.550009 k =< 0.818 0.727 0.818> . =< 0.698 0.967 0.494> orbital energies: 0.3827794E+01 ( 104.160eV) 0.3621782E+01 ( 98.554eV) 0.3564212E+01 ( 96.988eV) 0.3547578E+01 ( 96.535eV) 0.3352253E+01 ( 91.220eV) 0.3313714E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169634E+01 ( 86.251eV) 0.3143040E+01 ( 85.527eV) 0.3063045E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718680E+01 ( 73.980eV) 0.2203492E+01 ( 59.961eV) 0.2159117E+01 ( 58.753eV) 0.2132968E+01 ( 58.041eV) 0.2092235E+01 ( 56.933eV) 0.1980448E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370793E+01 ( 37.301eV) 0.1282122E+01 ( 34.889eV) 0.1279300E+01 ( 34.812eV) 0.1030755E+01 ( 28.048eV) 0.8166427E+00 ( 22.222eV) 0.8134187E+00 ( 22.134eV) 0.7672231E+00 ( 20.877eV) 0.4631509E+00 ( 12.603eV) 0.3903640E+00 ( 10.622eV) 0.3089049E+00 ( 8.406eV) -0.2405893E+00 ( -6.547eV) Brillouin zone point: 1188 pathlength=326.698088 k =< 0.909 0.727 0.818> . =< 0.838 0.967 0.444> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711248E+01 ( 100.989eV) 0.3684624E+01 ( 100.265eV) 0.3471823E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268963E+01 ( 88.954eV) 0.3183122E+01 ( 86.618eV) 0.3183100E+01 ( 86.617eV) 0.2959544E+01 ( 80.534eV) 0.2781196E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664810E+01 ( 45.302eV) 0.1663774E+01 ( 45.274eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915408E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430186E+00 ( 22.940eV) 0.7280600E+00 ( 19.812eV) 0.4433002E+00 ( 12.063eV) 0.3630810E+00 ( 9.880eV) 0.3372606E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1189 == == Optimizing Brillouin Zone Point: 1190 == == Optimizing Brillouin Zone Point: 1191 == == Optimizing Brillouin Zone Point: 1192 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.204824E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.209863E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.206408E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.209415E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1189 pathlength=328.234595 k =< 0.000 0.818 0.818> . =< -0.628 1.088 0.888> orbital energies: 0.3868883E+01 ( 105.278eV) 0.3726032E+01 ( 101.391eV) 0.3726031E+01 ( 101.391eV) 0.3420214E+01 ( 93.070eV) 0.3337945E+01 ( 90.831eV) 0.3335175E+01 ( 90.755eV) 0.3282057E+01 ( 89.310eV) 0.3282043E+01 ( 89.310eV) 0.3076829E+01 ( 83.725eV) 0.2924947E+01 ( 79.592eV) 0.2924944E+01 ( 79.592eV) 0.2662019E+01 ( 72.438eV) 0.2234222E+01 ( 60.797eV) 0.2174695E+01 ( 59.177eV) 0.2142412E+01 ( 58.298eV) 0.2142406E+01 ( 58.298eV) 0.1754973E+01 ( 47.756eV) 0.1638214E+01 ( 44.578eV) 0.1638213E+01 ( 44.578eV) 0.1553530E+01 ( 42.274eV) 0.1292913E+01 ( 35.182eV) 0.1242923E+01 ( 33.822eV) 0.9692350E+00 ( 26.374eV) 0.8571733E+00 ( 23.325eV) 0.8571652E+00 ( 23.325eV) 0.6847093E+00 ( 18.632eV) 0.4072744E+00 ( 11.083eV) 0.3947841E+00 ( 10.743eV) 0.3947782E+00 ( 10.743eV) -0.2490072E+00 ( -6.776eV) Brillouin zone point: 1190 pathlength=328.382674 k =< 0.091 0.818 0.818> . =< -0.489 1.088 0.839> orbital energies: 0.3814494E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649655E+01 ( 99.313eV) 0.3435395E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271880E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145603E+01 ( 85.597eV) 0.3083105E+01 ( 83.896eV) 0.2940262E+01 ( 80.009eV) 0.2828744E+01 ( 76.975eV) 0.2563074E+01 ( 69.745eV) 0.2338227E+01 ( 63.627eV) 0.2209994E+01 ( 60.137eV) 0.2077553E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893561E+01 ( 51.527eV) 0.1774900E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317074E+01 ( 35.840eV) 0.1258298E+01 ( 34.240eV) 0.9327558E+00 ( 25.382eV) 0.9026323E+00 ( 24.562eV) 0.9015689E+00 ( 24.533eV) 0.6974297E+00 ( 18.978eV) 0.3878444E+00 ( 10.554eV) 0.3658252E+00 ( 9.955eV) 0.3103663E+00 ( 8.446eV) -0.2180532E+00 ( -5.934eV) Brillouin zone point: 1191 pathlength=328.530754 k =< 0.182 0.818 0.818> . =< -0.349 1.088 0.790> orbital energies: 0.3667141E+01 ( 99.789eV) 0.3561058E+01 ( 96.902eV) 0.3511302E+01 ( 95.548eV) 0.3508041E+01 ( 95.459eV) 0.3360086E+01 ( 91.433eV) 0.3187401E+01 ( 86.734eV) 0.3061945E+01 ( 83.320eV) 0.3031565E+01 ( 82.494eV) 0.2976703E+01 ( 81.001eV) 0.2851474E+01 ( 77.593eV) 0.2725866E+01 ( 74.175eV) 0.2533125E+01 ( 68.930eV) 0.2510996E+01 ( 68.328eV) 0.2161092E+01 ( 58.807eV) 0.2131359E+01 ( 57.998eV) 0.2030804E+01 ( 55.261eV) 0.1969982E+01 ( 53.606eV) 0.1906991E+01 ( 51.892eV) 0.1592626E+01 ( 43.338eV) 0.1537454E+01 ( 41.837eV) 0.1320872E+01 ( 35.943eV) 0.1300624E+01 ( 35.392eV) 0.9338302E+00 ( 25.411eV) 0.9273468E+00 ( 25.235eV) 0.9255249E+00 ( 25.185eV) 0.7310770E+00 ( 19.894eV) 0.3547596E+00 ( 9.654eV) 0.3484137E+00 ( 9.481eV) 0.2083256E+00 ( 5.669eV) -0.1710582E+00 ( -4.655eV) Brillouin zone point: 1192 pathlength=328.678833 k =< 0.273 0.818 0.818> . =< -0.209 1.088 0.740> orbital energies: 0.3536017E+01 ( 96.221eV) 0.3494573E+01 ( 95.093eV) 0.3421229E+01 ( 93.097eV) 0.3380627E+01 ( 91.992eV) 0.3277845E+01 ( 89.195eV) 0.3093829E+01 ( 84.188eV) 0.3015986E+01 ( 82.070eV) 0.2961045E+01 ( 80.575eV) 0.2847517E+01 ( 77.486eV) 0.2759184E+01 ( 75.082eV) 0.2677931E+01 ( 72.871eV) 0.2552104E+01 ( 69.447eV) 0.2541015E+01 ( 69.145eV) 0.2357090E+01 ( 64.140eV) 0.2180508E+01 ( 59.335eV) 0.2092794E+01 ( 56.948eV) 0.2076918E+01 ( 56.516eV) 0.1816574E+01 ( 49.432eV) 0.1567977E+01 ( 42.667eV) 0.1535368E+01 ( 41.780eV) 0.1368966E+01 ( 37.252eV) 0.1279856E+01 ( 34.827eV) 0.9849794E+00 ( 26.803eV) 0.9388764E+00 ( 25.548eV) 0.9241898E+00 ( 25.149eV) 0.7543807E+00 ( 20.528eV) 0.3444791E+00 ( 9.374eV) 0.3203692E+00 ( 8.718eV) 0.1088667E+00 ( 2.962eV) -0.1102270E+00 ( -2.999eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1193 == == Optimizing Brillouin Zone Point: 1194 == == Optimizing Brillouin Zone Point: 1195 == == Optimizing Brillouin Zone Point: 1196 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.101918E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.876429E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.869959E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.838373E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1193 pathlength=328.826912 k =< 0.364 0.818 0.818> . =< -0.070 1.088 0.691> orbital energies: 0.3498625E+01 ( 95.203eV) 0.3477581E+01 ( 94.631eV) 0.3433000E+01 ( 93.417eV) 0.3180030E+01 ( 86.534eV) 0.3124414E+01 ( 85.020eV) 0.3110199E+01 ( 84.633eV) 0.3038681E+01 ( 82.687eV) 0.2858203E+01 ( 77.776eV) 0.2837324E+01 ( 77.208eV) 0.2734080E+01 ( 74.399eV) 0.2610928E+01 ( 71.048eV) 0.2561140E+01 ( 69.693eV) 0.2549932E+01 ( 69.388eV) 0.2415383E+01 ( 65.726eV) 0.2400881E+01 ( 65.332eV) 0.2139378E+01 ( 58.216eV) 0.1991590E+01 ( 54.194eV) 0.1855593E+01 ( 50.494eV) 0.1575426E+01 ( 42.870eV) 0.1456062E+01 ( 39.622eV) 0.1416288E+01 ( 38.539eV) 0.1231786E+01 ( 33.519eV) 0.1056504E+01 ( 28.749eV) 0.9415058E+00 ( 25.620eV) 0.9075087E+00 ( 24.695eV) 0.7714998E+00 ( 20.994eV) 0.3541676E+00 ( 9.637eV) 0.2936358E+00 ( 7.990eV) 0.3498758E-01 ( 0.952eV) -0.5226584E-01 ( -1.422eV) Brillouin zone point: 1194 pathlength=328.974991 k =< 0.455 0.818 0.818> . =< 0.070 1.088 0.642> orbital energies: 0.3512990E+01 ( 95.594eV) 0.3501143E+01 ( 95.272eV) 0.3491821E+01 ( 95.018eV) 0.3312813E+01 ( 90.147eV) 0.3088983E+01 ( 84.056eV) 0.3065541E+01 ( 83.418eV) 0.3060672E+01 ( 83.286eV) 0.2920744E+01 ( 79.478eV) 0.2776218E+01 ( 75.545eV) 0.2752218E+01 ( 74.892eV) 0.2613016E+01 ( 71.104eV) 0.2609571E+01 ( 71.011eV) 0.2571450E+01 ( 69.973eV) 0.2489574E+01 ( 67.745eV) 0.2270662E+01 ( 61.788eV) 0.2064983E+01 ( 56.192eV) 0.1971564E+01 ( 53.649eV) 0.1934398E+01 ( 52.638eV) 0.1620330E+01 ( 44.092eV) 0.1433200E+01 ( 39.000eV) 0.1349868E+01 ( 36.732eV) 0.1226035E+01 ( 33.362eV) 0.1075502E+01 ( 29.266eV) 0.9371506E+00 ( 25.501eV) 0.8816823E+00 ( 23.992eV) 0.7926091E+00 ( 21.568eV) 0.3761661E+00 ( 10.236eV) 0.2787495E+00 ( 7.585eV) 0.8034591E-01 ( 2.186eV) -0.8864209E-01 ( -2.412eV) Brillouin zone point: 1195 pathlength=329.123070 k =< 0.545 0.818 0.818> . =< 0.209 1.088 0.592> orbital energies: 0.3627121E+01 ( 98.700eV) 0.3579736E+01 ( 97.410eV) 0.3563070E+01 ( 96.957eV) 0.3362033E+01 ( 91.486eV) 0.3234148E+01 ( 88.006eV) 0.3189738E+01 ( 86.798eV) 0.3041111E+01 ( 82.753eV) 0.3009188E+01 ( 81.885eV) 0.2972940E+01 ( 80.898eV) 0.2831852E+01 ( 77.059eV) 0.2615855E+01 ( 71.182eV) 0.2580280E+01 ( 70.214eV) 0.2492522E+01 ( 67.826eV) 0.2358043E+01 ( 64.166eV) 0.2122683E+01 ( 57.762eV) 0.2094039E+01 ( 56.982eV) 0.1988681E+01 ( 54.115eV) 0.1875959E+01 ( 51.048eV) 0.1672869E+01 ( 45.521eV) 0.1420562E+01 ( 38.656eV) 0.1274747E+01 ( 34.688eV) 0.1270486E+01 ( 34.572eV) 0.1034274E+01 ( 28.144eV) 0.9192368E+00 ( 25.014eV) 0.8457448E+00 ( 23.014eV) 0.8157461E+00 ( 22.198eV) 0.4071978E+00 ( 11.081eV) 0.2781292E+00 ( 7.568eV) 0.1767208E+00 ( 4.809eV) -0.1523614E+00 ( -4.146eV) Brillouin zone point: 1196 pathlength=329.271149 k =< 0.636 0.818 0.818> . =< 0.349 1.088 0.543> orbital energies: 0.3795583E+01 ( 103.284eV) 0.3665485E+01 ( 99.744eV) 0.3467435E+01 ( 94.354eV) 0.3461107E+01 ( 94.182eV) 0.3387154E+01 ( 92.170eV) 0.3253937E+01 ( 88.545eV) 0.3178227E+01 ( 86.485eV) 0.3106896E+01 ( 84.544eV) 0.3025138E+01 ( 82.319eV) 0.3024529E+01 ( 82.302eV) 0.2649100E+01 ( 72.086eV) 0.2642450E+01 ( 71.905eV) 0.2302255E+01 ( 62.648eV) 0.2175285E+01 ( 59.193eV) 0.2163218E+01 ( 58.865eV) 0.2114651E+01 ( 57.543eV) 0.2004977E+01 ( 54.559eV) 0.1724841E+01 ( 46.936eV) 0.1717699E+01 ( 46.741eV) 0.1388411E+01 ( 37.781eV) 0.1293626E+01 ( 35.202eV) 0.1251306E+01 ( 34.050eV) 0.1018359E+01 ( 27.711eV) 0.8727784E+00 ( 23.750eV) 0.8282019E+00 ( 22.537eV) 0.8015531E+00 ( 21.812eV) 0.4406698E+00 ( 11.991eV) 0.3028893E+00 ( 8.242eV) 0.2704605E+00 ( 7.360eV) -0.2042344E+00 ( -5.558eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1197 == == Optimizing Brillouin Zone Point: 1198 == == Optimizing Brillouin Zone Point: 1199 == == Optimizing Brillouin Zone Point: 1200 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.753292E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.878653E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.107883E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.197470E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1197 pathlength=329.419229 k =< 0.727 0.818 0.818> . =< 0.489 1.088 0.494> orbital energies: 0.3827787E+01 ( 104.160eV) 0.3621782E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547578E+01 ( 96.535eV) 0.3352253E+01 ( 91.220eV) 0.3313714E+01 ( 90.171eV) 0.3299092E+01 ( 89.774eV) 0.3169634E+01 ( 86.251eV) 0.3143039E+01 ( 85.527eV) 0.3063045E+01 ( 83.350eV) 0.2738917E+01 ( 74.530eV) 0.2718678E+01 ( 73.980eV) 0.2203492E+01 ( 59.961eV) 0.2159118E+01 ( 58.753eV) 0.2132967E+01 ( 58.041eV) 0.2092235E+01 ( 56.933eV) 0.1980448E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370793E+01 ( 37.301eV) 0.1282135E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030755E+01 ( 28.048eV) 0.8166427E+00 ( 22.222eV) 0.8134178E+00 ( 22.134eV) 0.7672231E+00 ( 20.877eV) 0.4631516E+00 ( 12.603eV) 0.3903632E+00 ( 10.622eV) 0.3089047E+00 ( 8.406eV) -0.2405894E+00 ( -6.547eV) Brillouin zone point: 1198 pathlength=329.567308 k =< 0.818 0.818 0.818> . =< 0.628 1.088 0.444> orbital energies: 0.3798933E+01 ( 103.375eV) 0.3798933E+01 ( 103.375eV) 0.3590047E+01 ( 97.691eV) 0.3420944E+01 ( 93.089eV) 0.3420943E+01 ( 93.089eV) 0.3324731E+01 ( 90.471eV) 0.3318771E+01 ( 90.309eV) 0.3204458E+01 ( 87.198eV) 0.3131569E+01 ( 85.215eV) 0.3131568E+01 ( 85.215eV) 0.2789334E+01 ( 75.902eV) 0.2789334E+01 ( 75.902eV) 0.2203045E+01 ( 59.948eV) 0.2203044E+01 ( 59.948eV) 0.2182732E+01 ( 59.396eV) 0.2016727E+01 ( 54.878eV) 0.1821395E+01 ( 49.563eV) 0.1821395E+01 ( 49.563eV) 0.1464420E+01 ( 39.849eV) 0.1349672E+01 ( 36.727eV) 0.1349672E+01 ( 36.727eV) 0.1266074E+01 ( 34.452eV) 0.1036003E+01 ( 28.191eV) 0.7877915E+00 ( 21.437eV) 0.7679558E+00 ( 20.897eV) 0.7679556E+00 ( 20.897eV) 0.4586750E+00 ( 12.481eV) 0.4586750E+00 ( 12.481eV) 0.3446509E+00 ( 9.379eV) -0.2603729E+00 ( -7.085eV) Brillouin zone point: 1199 pathlength=329.715387 k =< 0.909 0.818 0.818> . =< 0.768 1.088 0.395> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548350E+01 ( 96.556eV) 0.3531116E+01 ( 96.087eV) 0.3410190E+01 ( 92.797eV) 0.3354864E+01 ( 91.291eV) 0.3334547E+01 ( 90.738eV) 0.3242606E+01 ( 88.237eV) 0.3140531E+01 ( 85.459eV) 0.2987706E+01 ( 81.300eV) 0.2849343E+01 ( 77.535eV) 0.2773146E+01 ( 75.462eV) 0.2247587E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185442E+01 ( 59.469eV) 0.2045868E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694051E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275746E+01 ( 34.715eV) 0.1269360E+01 ( 34.541eV) 0.1013236E+01 ( 27.572eV) 0.8058990E+00 ( 21.930eV) 0.8050169E+00 ( 21.906eV) 0.7165345E+00 ( 19.498eV) 0.4610166E+00 ( 12.545eV) 0.4298724E+00 ( 11.698eV) 0.3806694E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) Brillouin zone point: 1200 pathlength=331.251894 k =< 0.000 0.909 0.818> . =< -0.698 1.209 0.839> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531114E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354848E+01 ( 91.291eV) 0.3334560E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140537E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059064E+00 ( 21.930eV) 0.8050094E+00 ( 21.906eV) 0.7165332E+00 ( 19.498eV) 0.4610142E+00 ( 12.545eV) 0.4298662E+00 ( 11.697eV) 0.3806767E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1201 == == Optimizing Brillouin Zone Point: 1202 == == Optimizing Brillouin Zone Point: 1203 == == Optimizing Brillouin Zone Point: 1204 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.193786E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.193713E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.200262E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106003E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1201 pathlength=331.399973 k =< 0.091 0.909 0.818> . =< -0.558 1.209 0.790> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684628E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183373E+01 ( 86.625eV) 0.3182856E+01 ( 86.611eV) 0.2959547E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664899E+01 ( 45.305eV) 0.1663686E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915432E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430188E+00 ( 22.940eV) 0.7280564E+00 ( 19.812eV) 0.4432941E+00 ( 12.063eV) 0.3630830E+00 ( 9.880eV) 0.3372630E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 1202 pathlength=331.548053 k =< 0.182 0.909 0.818> . =< -0.419 1.209 0.740> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522547E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088352E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617165E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301946E+01 ( 35.428eV) 0.1275289E+01 ( 34.703eV) 0.9859084E+00 ( 26.828eV) 0.9004622E+00 ( 24.503eV) 0.8574551E+00 ( 23.333eV) 0.7649910E+00 ( 20.817eV) 0.4145533E+00 ( 11.281eV) 0.3311289E+00 ( 9.011eV) 0.2412087E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 1203 pathlength=331.696132 k =< 0.273 0.909 0.818> . =< -0.279 1.209 0.691> orbital energies: 0.3589471E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604615E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068577E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249436E+00 ( 25.169eV) 0.8532656E+00 ( 23.219eV) 0.7952113E+00 ( 21.639eV) 0.3834245E+00 ( 10.434eV) 0.3191820E+00 ( 8.685eV) 0.1368758E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 1204 pathlength=331.844211 k =< 0.364 0.909 0.818> . =< -0.140 1.209 0.642> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722517E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597940E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491640E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959544E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467210E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344025E+00 ( 25.427eV) 0.8462996E+00 ( 23.029eV) 0.8075128E+00 ( 21.974eV) 0.3620732E+00 ( 9.853eV) 0.3172404E+00 ( 8.633eV) 0.4676079E-01 ( 1.272eV) -0.7431444E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1205 == == Optimizing Brillouin Zone Point: 1206 == == Optimizing Brillouin Zone Point: 1207 == == Optimizing Brillouin Zone Point: 1208 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.898650E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.909217E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.762590E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.829689E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1205 pathlength=331.992290 k =< 0.455 0.909 0.818> . =< 0.000 1.209 0.592> orbital energies: 0.3599386E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870529E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643979E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491646E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344028E+00 ( 25.427eV) 0.8462991E+00 ( 23.029eV) 0.8075143E+00 ( 21.974eV) 0.3620759E+00 ( 9.853eV) 0.3172381E+00 ( 8.633eV) 0.4676088E-01 ( 1.272eV) -0.7431429E-01 ( -2.022eV) Brillouin zone point: 1206 pathlength=332.140369 k =< 0.545 0.909 0.818> . =< 0.140 1.209 0.543> orbital energies: 0.3589473E+01 ( 97.675eV) 0.3562206E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644142E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249437E+00 ( 25.169eV) 0.8532641E+00 ( 23.219eV) 0.7952148E+00 ( 21.639eV) 0.3834295E+00 ( 10.434eV) 0.3191772E+00 ( 8.685eV) 0.1368763E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) Brillouin zone point: 1207 pathlength=332.288448 k =< 0.636 0.909 0.818> . =< 0.279 1.209 0.494> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088347E+01 ( 84.039eV) 0.2980025E+01 ( 81.091eV) 0.2965913E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617161E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859076E+00 ( 26.828eV) 0.9004618E+00 ( 24.503eV) 0.8574541E+00 ( 23.333eV) 0.7649958E+00 ( 20.817eV) 0.4145596E+00 ( 11.281eV) 0.3311237E+00 ( 9.010eV) 0.2412084E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) Brillouin zone point: 1208 pathlength=332.436528 k =< 0.727 0.909 0.818> . =< 0.419 1.209 0.444> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711248E+01 ( 100.989eV) 0.3684624E+01 ( 100.265eV) 0.3471824E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268963E+01 ( 88.954eV) 0.3183317E+01 ( 86.623eV) 0.3182905E+01 ( 86.612eV) 0.2959544E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087014E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664872E+01 ( 45.304eV) 0.1663712E+01 ( 45.272eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430184E+00 ( 22.940eV) 0.7280600E+00 ( 19.812eV) 0.4432999E+00 ( 12.063eV) 0.3630821E+00 ( 9.880eV) 0.3372598E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1209 == == Optimizing Brillouin Zone Point: 1210 == == Optimizing Brillouin Zone Point: 1211 == == Optimizing Brillouin Zone Point: 1212 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.106186E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.109869E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.314380E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.300935E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1209 pathlength=332.584607 k =< 0.818 0.909 0.818> . =< 0.558 1.209 0.395> orbital energies: 0.3829019E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548349E+01 ( 96.556eV) 0.3531116E+01 ( 96.087eV) 0.3410189E+01 ( 92.797eV) 0.3354864E+01 ( 91.291eV) 0.3334547E+01 ( 90.738eV) 0.3242606E+01 ( 88.237eV) 0.3140531E+01 ( 85.459eV) 0.2987706E+01 ( 81.300eV) 0.2849343E+01 ( 77.535eV) 0.2773146E+01 ( 75.462eV) 0.2247587E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185442E+01 ( 59.469eV) 0.2045868E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275746E+01 ( 34.715eV) 0.1269360E+01 ( 34.541eV) 0.1013236E+01 ( 27.572eV) 0.8058990E+00 ( 21.930eV) 0.8050168E+00 ( 21.906eV) 0.7165346E+00 ( 19.498eV) 0.4610163E+00 ( 12.545eV) 0.4298725E+00 ( 11.698eV) 0.3806695E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) Brillouin zone point: 1210 pathlength=332.732686 k =< 0.909 0.909 0.818> . =< 0.698 1.209 0.346> orbital energies: 0.3765537E+01 ( 102.466eV) 0.3596773E+01 ( 97.874eV) 0.3596746E+01 ( 97.873eV) 0.3505502E+01 ( 95.390eV) 0.3409474E+01 ( 92.777eV) 0.3399058E+01 ( 92.494eV) 0.3396578E+01 ( 92.426eV) 0.3152287E+01 ( 85.779eV) 0.3130995E+01 ( 85.199eV) 0.3072265E+01 ( 83.601eV) 0.2854751E+01 ( 77.682eV) 0.2818809E+01 ( 76.704eV) 0.2263692E+01 ( 61.599eV) 0.2226082E+01 ( 60.575eV) 0.2200081E+01 ( 59.868eV) 0.1966334E+01 ( 53.507eV) 0.1803818E+01 ( 49.085eV) 0.1611182E+01 ( 43.843eV) 0.1587207E+01 ( 43.190eV) 0.1386340E+01 ( 37.725eV) 0.1321687E+01 ( 35.965eV) 0.1258580E+01 ( 34.248eV) 0.1023016E+01 ( 27.838eV) 0.7814783E+00 ( 21.265eV) 0.7687295E+00 ( 20.918eV) 0.7342960E+00 ( 19.981eV) 0.4873876E+00 ( 13.263eV) 0.4273452E+00 ( 11.629eV) 0.4080528E+00 ( 11.104eV) -0.2717314E+00 ( -7.394eV) Brillouin zone point: 1211 pathlength=334.532117 k =< 0.000 0.000 0.909> . =< 0.000 0.000 1.481> orbital energies: 0.3614445E+01 ( 98.355eV) 0.3569964E+01 ( 97.144eV) 0.3569957E+01 ( 97.144eV) 0.3481540E+01 ( 94.738eV) 0.3460289E+01 ( 94.160eV) 0.3460282E+01 ( 94.160eV) 0.3295292E+01 ( 89.670eV) 0.3126078E+01 ( 85.066eV) 0.3126076E+01 ( 85.066eV) 0.3092249E+01 ( 84.145eV) 0.2930109E+01 ( 79.733eV) 0.2930109E+01 ( 79.733eV) 0.2277485E+01 ( 61.974eV) 0.2277468E+01 ( 61.974eV) 0.2259345E+01 ( 61.480eV) 0.1866157E+01 ( 50.781eV) 0.1654409E+01 ( 45.019eV) 0.1654408E+01 ( 45.019eV) 0.1502128E+01 ( 40.875eV) 0.1408778E+01 ( 38.335eV) 0.1408778E+01 ( 38.335eV) 0.1239036E+01 ( 33.716eV) 0.1017857E+01 ( 27.698eV) 0.7424205E+00 ( 20.202eV) 0.7297897E+00 ( 19.859eV) 0.7297848E+00 ( 19.859eV) 0.4878615E+00 ( 13.275eV) 0.4878528E+00 ( 13.275eV) 0.4494251E+00 ( 12.230eV) -0.2859870E+00 ( -7.782eV) Brillouin zone point: 1212 pathlength=334.680196 k =< 0.091 0.000 0.909> . =< 0.140 0.000 1.431> orbital energies: 0.3765538E+01 ( 102.466eV) 0.3596826E+01 ( 97.875eV) 0.3596690E+01 ( 97.872eV) 0.3505502E+01 ( 95.390eV) 0.3409481E+01 ( 92.777eV) 0.3399059E+01 ( 92.494eV) 0.3396569E+01 ( 92.426eV) 0.3152291E+01 ( 85.779eV) 0.3130998E+01 ( 85.199eV) 0.3072265E+01 ( 83.601eV) 0.2854752E+01 ( 77.682eV) 0.2818811E+01 ( 76.704eV) 0.2263678E+01 ( 61.598eV) 0.2226082E+01 ( 60.575eV) 0.2200092E+01 ( 59.868eV) 0.1966336E+01 ( 53.507eV) 0.1803819E+01 ( 49.085eV) 0.1611183E+01 ( 43.843eV) 0.1587210E+01 ( 43.191eV) 0.1386340E+01 ( 37.725eV) 0.1321688E+01 ( 35.965eV) 0.1258581E+01 ( 34.248eV) 0.1023018E+01 ( 27.838eV) 0.7814802E+00 ( 21.265eV) 0.7687336E+00 ( 20.918eV) 0.7342886E+00 ( 19.981eV) 0.4873804E+00 ( 13.262eV) 0.4273463E+00 ( 11.629eV) 0.4080571E+00 ( 11.104eV) -0.2717314E+00 ( -7.394eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1213 == == Optimizing Brillouin Zone Point: 1214 == == Optimizing Brillouin Zone Point: 1215 == == Optimizing Brillouin Zone Point: 1216 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.295573E-03 ( 0.299997E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.293449E-03 ( 0.299997E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.102271E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.107655E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1213 pathlength=334.828275 k =< 0.182 0.000 0.909> . =< 0.279 0.000 1.382> orbital energies: 0.3827788E+01 ( 104.160eV) 0.3621780E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547586E+01 ( 96.535eV) 0.3352254E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299093E+01 ( 89.774eV) 0.3169644E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738917E+01 ( 74.530eV) 0.2718678E+01 ( 73.980eV) 0.2203481E+01 ( 59.960eV) 0.2159121E+01 ( 58.753eV) 0.2132969E+01 ( 58.041eV) 0.2092237E+01 ( 56.933eV) 0.1980447E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552587E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282141E+01 ( 34.889eV) 0.1279288E+01 ( 34.811eV) 0.1030761E+01 ( 28.049eV) 0.8166469E+00 ( 22.222eV) 0.8134163E+00 ( 22.134eV) 0.7672171E+00 ( 20.877eV) 0.4631446E+00 ( 12.603eV) 0.3903617E+00 ( 10.622eV) 0.3089108E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 1214 pathlength=334.976354 k =< 0.273 0.000 0.909> . =< 0.419 0.000 1.333> orbital energies: 0.3617972E+01 ( 98.451eV) 0.3595769E+01 ( 97.847eV) 0.3502302E+01 ( 95.303eV) 0.3416032E+01 ( 92.956eV) 0.3400940E+01 ( 92.545eV) 0.3273660E+01 ( 89.082eV) 0.3152094E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068931E+01 ( 83.511eV) 0.2942482E+01 ( 80.070eV) 0.2677955E+01 ( 72.871eV) 0.2672858E+01 ( 72.733eV) 0.2332289E+01 ( 63.465eV) 0.2184925E+01 ( 59.455eV) 0.2130784E+01 ( 57.982eV) 0.2082019E+01 ( 56.655eV) 0.1973658E+01 ( 53.706eV) 0.1959086E+01 ( 53.310eV) 0.1531579E+01 ( 41.677eV) 0.1397537E+01 ( 38.029eV) 0.1291801E+01 ( 35.152eV) 0.1288316E+01 ( 35.057eV) 0.1049252E+01 ( 28.552eV) 0.8480182E+00 ( 23.076eV) 0.8270157E+00 ( 22.504eV) 0.8021146E+00 ( 21.827eV) 0.4322571E+00 ( 11.762eV) 0.3692762E+00 ( 10.049eV) 0.1972955E+00 ( 5.369eV) -0.1932413E+00 ( -5.258eV) Brillouin zone point: 1215 pathlength=335.124434 k =< 0.364 0.000 0.909> . =< 0.558 0.000 1.283> orbital energies: 0.3614647E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303943E+01 ( 89.906eV) 0.3300763E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652152E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119110E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422449E+01 ( 38.707eV) 0.1357280E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640065E+00 ( 23.511eV) 0.8255542E+00 ( 22.465eV) 0.8210931E+00 ( 22.343eV) 0.4053680E+00 ( 11.031eV) 0.3603806E+00 ( 9.807eV) 0.9232733E-01 ( 2.512eV) -0.1317526E+00 ( -3.585eV) Brillouin zone point: 1216 pathlength=335.272513 k =< 0.455 0.000 0.909> . =< 0.698 0.000 1.234> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.272eV) 0.3356699E+01 ( 91.341eV) 0.3245041E+01 ( 88.303eV) 0.3237602E+01 ( 88.100eV) 0.3180507E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737398E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830486E+01 ( 49.810eV) 0.1817125E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415341E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697393E+00 ( 23.667eV) 0.8407093E+00 ( 22.877eV) 0.8085883E+00 ( 22.003eV) 0.3871587E+00 ( 10.535eV) 0.3637755E+00 ( 9.899eV) 0.1501052E-01 ( 0.408eV) -0.7241961E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1217 == == Optimizing Brillouin Zone Point: 1218 == == Optimizing Brillouin Zone Point: 1219 == == Optimizing Brillouin Zone Point: 1220 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.783207E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.844606E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.768157E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.108075E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1217 pathlength=335.420592 k =< 0.545 0.000 0.909> . =< 0.838 0.000 1.185> orbital energies: 0.3622203E+01 ( 98.566eV) 0.3583379E+01 ( 97.509eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895545E+01 ( 78.792eV) 0.2790186E+01 ( 75.925eV) 0.2764688E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431203E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389092E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684494E+00 ( 23.632eV) 0.8518478E+00 ( 23.180eV) 0.7963959E+00 ( 21.671eV) 0.3799945E+00 ( 10.340eV) 0.3784845E+00 ( 10.299eV) 0.6086598E-01 ( 1.656eV) -0.1093573E+00 ( -2.976eV) Brillouin zone point: 1218 pathlength=335.568671 k =< 0.636 0.000 0.909> . =< 0.977 0.000 1.135> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863460E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212058E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044357E+01 ( 55.630eV) 0.1908378E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453485E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597634E+00 ( 23.396eV) 0.8552591E+00 ( 23.273eV) 0.7807121E+00 ( 21.244eV) 0.4027476E+00 ( 10.959eV) 0.3850041E+00 ( 10.477eV) 0.1607538E+00 ( 4.374eV) -0.1740890E+00 ( -4.737eV) Brillouin zone point: 1219 pathlength=335.716750 k =< 0.727 0.000 0.909> . =< 1.117 0.000 1.086> orbital energies: 0.3879080E+01 ( 105.556eV) 0.3655684E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390148E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260463E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734768E+01 ( 74.417eV) 0.2689220E+01 ( 73.178eV) 0.2227258E+01 ( 60.607eV) 0.2177264E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974233E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504998E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276507E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407288E+00 ( 22.878eV) 0.8404566E+00 ( 22.870eV) 0.7519991E+00 ( 20.463eV) 0.4327988E+00 ( 11.777eV) 0.4021477E+00 ( 10.943eV) 0.2712437E+00 ( 7.381eV) -0.2265353E+00 ( -6.164eV) Brillouin zone point: 1220 pathlength=335.864829 k =< 0.818 0.000 0.909> . =< 1.256 0.000 1.037> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548355E+01 ( 96.556eV) 0.3531115E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354847E+01 ( 91.291eV) 0.3334559E+01 ( 90.739eV) 0.3242611E+01 ( 88.237eV) 0.3140536E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453407E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059060E+00 ( 21.930eV) 0.8050094E+00 ( 21.906eV) 0.7165340E+00 ( 19.498eV) 0.4610143E+00 ( 12.545eV) 0.4298662E+00 ( 11.697eV) 0.3806770E+00 ( 10.359eV) -0.2631969E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1221 == == Optimizing Brillouin Zone Point: 1222 == == Optimizing Brillouin Zone Point: 1223 == == Optimizing Brillouin Zone Point: 1224 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.127449E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.198877E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.223109E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.204927E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1221 pathlength=336.012909 k =< 0.909 0.000 0.909> . =< 1.396 0.000 0.987> orbital energies: 0.3592857E+01 ( 97.767eV) 0.3563656E+01 ( 96.973eV) 0.3539189E+01 ( 96.307eV) 0.3539179E+01 ( 96.307eV) 0.3500206E+01 ( 95.246eV) 0.3383713E+01 ( 92.076eV) 0.3383704E+01 ( 92.076eV) 0.3233524E+01 ( 87.989eV) 0.3043124E+01 ( 82.808eV) 0.2968981E+01 ( 80.791eV) 0.2968978E+01 ( 80.791eV) 0.2932122E+01 ( 79.788eV) 0.2276953E+01 ( 61.960eV) 0.2255516E+01 ( 61.376eV) 0.2255502E+01 ( 61.376eV) 0.1907498E+01 ( 51.906eV) 0.1668577E+01 ( 45.405eV) 0.1559467E+01 ( 42.436eV) 0.1559467E+01 ( 42.436eV) 0.1510148E+01 ( 41.094eV) 0.1327221E+01 ( 36.116eV) 0.1244496E+01 ( 33.865eV) 0.1014710E+01 ( 27.612eV) 0.7603802E+00 ( 20.691eV) 0.7603730E+00 ( 20.691eV) 0.7031279E+00 ( 19.133eV) 0.4757970E+00 ( 12.947eV) 0.4627186E+00 ( 12.591eV) 0.4627117E+00 ( 12.591eV) -0.2831298E+00 ( -7.704eV) Brillouin zone point: 1222 pathlength=337.549416 k =< 0.000 0.091 0.909> . =< -0.070 0.121 1.431> orbital energies: 0.3765537E+01 ( 102.466eV) 0.3596845E+01 ( 97.876eV) 0.3596670E+01 ( 97.871eV) 0.3505502E+01 ( 95.390eV) 0.3409489E+01 ( 92.778eV) 0.3399054E+01 ( 92.494eV) 0.3396569E+01 ( 92.426eV) 0.3152291E+01 ( 85.779eV) 0.3130998E+01 ( 85.199eV) 0.3072264E+01 ( 83.601eV) 0.2854752E+01 ( 77.682eV) 0.2818810E+01 ( 76.704eV) 0.2263678E+01 ( 61.598eV) 0.2226082E+01 ( 60.575eV) 0.2200091E+01 ( 59.868eV) 0.1966335E+01 ( 53.507eV) 0.1803817E+01 ( 49.085eV) 0.1611182E+01 ( 43.843eV) 0.1587208E+01 ( 43.190eV) 0.1386340E+01 ( 37.725eV) 0.1321687E+01 ( 35.965eV) 0.1258581E+01 ( 34.248eV) 0.1023018E+01 ( 27.838eV) 0.7814804E+00 ( 21.265eV) 0.7687336E+00 ( 20.918eV) 0.7342885E+00 ( 19.981eV) 0.4873807E+00 ( 13.262eV) 0.4273464E+00 ( 11.629eV) 0.4080568E+00 ( 11.104eV) -0.2717314E+00 ( -7.394eV) Brillouin zone point: 1223 pathlength=337.697495 k =< 0.091 0.091 0.909> . =< 0.070 0.121 1.382> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691809E+01 ( 100.460eV) 0.3548352E+01 ( 96.556eV) 0.3531117E+01 ( 96.087eV) 0.3410174E+01 ( 92.796eV) 0.3354864E+01 ( 91.291eV) 0.3334556E+01 ( 90.739eV) 0.3242606E+01 ( 88.236eV) 0.3140535E+01 ( 85.459eV) 0.2987709E+01 ( 81.300eV) 0.2849345E+01 ( 77.535eV) 0.2773144E+01 ( 75.462eV) 0.2247571E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185454E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790799E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269362E+01 ( 34.541eV) 0.1013239E+01 ( 27.572eV) 0.8059009E+00 ( 21.930eV) 0.8050165E+00 ( 21.906eV) 0.7165307E+00 ( 19.498eV) 0.4610081E+00 ( 12.545eV) 0.4298724E+00 ( 11.698eV) 0.3806764E+00 ( 10.359eV) -0.2631970E+00 ( -7.162eV) Brillouin zone point: 1224 pathlength=337.845574 k =< 0.182 0.091 0.909> . =< 0.209 0.121 1.333> orbital energies: 0.3773452E+01 ( 102.682eV) 0.3711250E+01 ( 100.989eV) 0.3684626E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268958E+01 ( 88.954eV) 0.3183374E+01 ( 86.625eV) 0.3182857E+01 ( 86.611eV) 0.2959548E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672620E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664899E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915432E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430188E+00 ( 22.940eV) 0.7280564E+00 ( 19.812eV) 0.4432941E+00 ( 12.063eV) 0.3630830E+00 ( 9.880eV) 0.3372630E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1225 == == Optimizing Brillouin Zone Point: 1226 == == Optimizing Brillouin Zone Point: 1227 == == Optimizing Brillouin Zone Point: 1228 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.210154E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.106899E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.105983E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.898822E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1225 pathlength=337.993653 k =< 0.273 0.091 0.909> . =< 0.349 0.121 1.283> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627957E+01 ( 98.723eV) 0.3522549E+01 ( 95.854eV) 0.3458485E+01 ( 94.111eV) 0.3358831E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088357E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685712E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845006E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301941E+01 ( 35.428eV) 0.1275292E+01 ( 34.703eV) 0.9859086E+00 ( 26.828eV) 0.9004626E+00 ( 24.503eV) 0.8574539E+00 ( 23.333eV) 0.7649929E+00 ( 20.817eV) 0.4145527E+00 ( 11.281eV) 0.3311289E+00 ( 9.011eV) 0.2412088E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 1226 pathlength=338.141732 k =< 0.364 0.091 0.909> . =< 0.489 0.121 1.234> orbital energies: 0.3589477E+01 ( 97.675eV) 0.3562202E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162950E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911532E+01 ( 79.227eV) 0.2771710E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604612E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873822E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020251E+01 ( 27.763eV) 0.9249455E+00 ( 25.169eV) 0.8532625E+00 ( 23.219eV) 0.7952135E+00 ( 21.639eV) 0.3834229E+00 ( 10.434eV) 0.3191827E+00 ( 8.685eV) 0.1368760E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 1227 pathlength=338.289812 k =< 0.455 0.091 0.909> . =< 0.628 0.121 1.185> orbital energies: 0.3599390E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178474E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870527E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849212E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069427E+01 ( 29.101eV) 0.9344049E+00 ( 25.427eV) 0.8462944E+00 ( 23.029eV) 0.8075159E+00 ( 21.974eV) 0.3620693E+00 ( 9.852eV) 0.3172436E+00 ( 8.633eV) 0.4676095E-01 ( 1.272eV) -0.7431449E-01 ( -2.022eV) Brillouin zone point: 1228 pathlength=338.437891 k =< 0.545 0.091 0.909> . =< 0.768 0.121 1.135> orbital energies: 0.3599391E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178473E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870527E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643974E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491640E+01 ( 67.801eV) 0.2337966E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069426E+01 ( 29.101eV) 0.9344051E+00 ( 25.427eV) 0.8462946E+00 ( 23.029eV) 0.8075161E+00 ( 21.974eV) 0.3620695E+00 ( 9.852eV) 0.3172436E+00 ( 8.633eV) 0.4676072E-01 ( 1.272eV) -0.7431408E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1229 == == Optimizing Brillouin Zone Point: 1230 == == Optimizing Brillouin Zone Point: 1231 == == Optimizing Brillouin Zone Point: 1232 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.908960E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.763356E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.830038E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.106268E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1229 pathlength=338.585970 k =< 0.636 0.091 0.909> . =< 0.907 0.121 1.086> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562206E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162951E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604612E+01 ( 70.876eV) 0.2549221E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873821E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249455E+00 ( 25.169eV) 0.8532623E+00 ( 23.219eV) 0.7952138E+00 ( 21.639eV) 0.3834230E+00 ( 10.434eV) 0.3191826E+00 ( 8.685eV) 0.1368761E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 1230 pathlength=338.734049 k =< 0.727 0.091 0.909> . =< 1.047 0.121 1.037> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627957E+01 ( 98.723eV) 0.3522550E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980028E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685712E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087983E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859083E+00 ( 26.828eV) 0.9004626E+00 ( 24.503eV) 0.8574540E+00 ( 23.333eV) 0.7649931E+00 ( 20.817eV) 0.4145533E+00 ( 11.281eV) 0.3311286E+00 ( 9.011eV) 0.2412085E+00 ( 6.564eV) -0.1958920E+00 ( -5.331eV) Brillouin zone point: 1231 pathlength=338.882128 k =< 0.818 0.091 0.909> . =< 1.187 0.121 0.987> orbital energies: 0.3773450E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684627E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183319E+01 ( 86.623eV) 0.3182911E+01 ( 86.612eV) 0.2959547E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664873E+01 ( 45.304eV) 0.1663712E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915431E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430186E+00 ( 22.940eV) 0.7280569E+00 ( 19.812eV) 0.4432936E+00 ( 12.063eV) 0.3630831E+00 ( 9.880eV) 0.3372638E+00 ( 9.177eV) -0.2377444E+00 ( -6.469eV) Brillouin zone point: 1232 pathlength=339.030207 k =< 0.909 0.091 0.909> . =< 1.326 0.121 0.938> orbital energies: 0.3829018E+01 ( 104.194eV) 0.3691809E+01 ( 100.460eV) 0.3548353E+01 ( 96.556eV) 0.3531117E+01 ( 96.087eV) 0.3410174E+01 ( 92.796eV) 0.3354864E+01 ( 91.291eV) 0.3334556E+01 ( 90.739eV) 0.3242606E+01 ( 88.236eV) 0.3140535E+01 ( 85.459eV) 0.2987708E+01 ( 81.300eV) 0.2849345E+01 ( 77.535eV) 0.2773144E+01 ( 75.462eV) 0.2247571E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185452E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790799E+01 ( 48.731eV) 0.1694050E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269362E+01 ( 34.541eV) 0.1013239E+01 ( 27.572eV) 0.8059005E+00 ( 21.930eV) 0.8050169E+00 ( 21.906eV) 0.7165308E+00 ( 19.498eV) 0.4610081E+00 ( 12.545eV) 0.4298725E+00 ( 11.698eV) 0.3806763E+00 ( 10.359eV) -0.2631970E+00 ( -7.162eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1233 == == Optimizing Brillouin Zone Point: 1234 == == Optimizing Brillouin Zone Point: 1235 == == Optimizing Brillouin Zone Point: 1236 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.191130E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.208034E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.195913E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.198999E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1233 pathlength=340.566715 k =< 0.000 0.182 0.909> . =< -0.140 0.242 1.382> orbital energies: 0.3827789E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564207E+01 ( 96.988eV) 0.3547591E+01 ( 96.536eV) 0.3352255E+01 ( 91.220eV) 0.3313698E+01 ( 90.171eV) 0.3299093E+01 ( 89.774eV) 0.3169644E+01 ( 86.251eV) 0.3143043E+01 ( 85.527eV) 0.3063043E+01 ( 83.350eV) 0.2738915E+01 ( 74.530eV) 0.2718677E+01 ( 73.980eV) 0.2203480E+01 ( 59.960eV) 0.2159120E+01 ( 58.753eV) 0.2132969E+01 ( 58.041eV) 0.2092237E+01 ( 56.933eV) 0.1980446E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552586E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282140E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030760E+01 ( 28.049eV) 0.8166470E+00 ( 22.222eV) 0.8134162E+00 ( 22.134eV) 0.7672165E+00 ( 20.877eV) 0.4631447E+00 ( 12.603eV) 0.3903617E+00 ( 10.622eV) 0.3089104E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 1234 pathlength=340.714794 k =< 0.091 0.182 0.909> . =< 0.000 0.242 1.333> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711251E+01 ( 100.989eV) 0.3684625E+01 ( 100.265eV) 0.3471825E+01 ( 94.474eV) 0.3334193E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183373E+01 ( 86.625eV) 0.3182857E+01 ( 86.611eV) 0.2959547E+01 ( 80.534eV) 0.2781196E+01 ( 75.681eV) 0.2672620E+01 ( 72.726eV) 0.2220719E+01 ( 60.429eV) 0.2198921E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087018E+01 ( 56.791eV) 0.1924794E+01 ( 52.377eV) 0.1664899E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255923E+01 ( 34.176eV) 0.9915433E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430190E+00 ( 22.940eV) 0.7280563E+00 ( 19.812eV) 0.4432944E+00 ( 12.063eV) 0.3630831E+00 ( 9.880eV) 0.3372627E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 1235 pathlength=340.862873 k =< 0.182 0.182 0.909> . =< 0.140 0.242 1.283> orbital energies: 0.3814494E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649654E+01 ( 99.313eV) 0.3435396E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271880E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145603E+01 ( 85.597eV) 0.3083105E+01 ( 83.896eV) 0.2940262E+01 ( 80.009eV) 0.2828746E+01 ( 76.975eV) 0.2563075E+01 ( 69.745eV) 0.2338227E+01 ( 63.627eV) 0.2209994E+01 ( 60.137eV) 0.2077553E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774899E+01 ( 48.298eV) 0.1625128E+01 ( 44.222eV) 0.1534868E+01 ( 41.766eV) 0.1317074E+01 ( 35.840eV) 0.1258297E+01 ( 34.240eV) 0.9327558E+00 ( 25.382eV) 0.9026320E+00 ( 24.562eV) 0.9015693E+00 ( 24.533eV) 0.6974295E+00 ( 18.978eV) 0.3878445E+00 ( 10.554eV) 0.3658251E+00 ( 9.955eV) 0.3103662E+00 ( 8.446eV) -0.2180532E+00 ( -5.934eV) Brillouin zone point: 1236 pathlength=341.010952 k =< 0.273 0.182 0.909> . =< 0.279 0.242 1.234> orbital energies: 0.3755864E+01 ( 102.203eV) 0.3551015E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485407E+01 ( 94.843eV) 0.3364988E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091393E+01 ( 84.122eV) 0.2998012E+01 ( 81.581eV) 0.2947672E+01 ( 80.211eV) 0.2912537E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495613E+01 ( 67.910eV) 0.2482547E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763781E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330677E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626719E+00 ( 26.196eV) 0.9275273E+00 ( 25.240eV) 0.8926732E+00 ( 24.291eV) 0.7125631E+00 ( 19.390eV) 0.3635904E+00 ( 9.894eV) 0.3051936E+00 ( 8.305eV) 0.2684769E+00 ( 7.306eV) -0.1819207E+00 ( -4.950eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1237 == == Optimizing Brillouin Zone Point: 1238 == == Optimizing Brillouin Zone Point: 1239 == == Optimizing Brillouin Zone Point: 1240 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.108531E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.113556E-03 ( 0.299999E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.911776E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.921785E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1237 pathlength=341.159031 k =< 0.364 0.182 0.909> . =< 0.419 0.242 1.185> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101406E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958100E+01 ( 80.495eV) 0.2907473E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463495E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536368E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357451E+00 ( 25.463eV) 0.8928311E+00 ( 24.295eV) 0.7510048E+00 ( 20.436eV) 0.3331586E+00 ( 9.066eV) 0.2762781E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) Brillouin zone point: 1238 pathlength=341.307111 k =< 0.455 0.182 0.909> . =< 0.558 0.242 1.135> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066424E+01 ( 83.442eV) 0.2988865E+01 ( 81.332eV) 0.2918053E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114722E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891914E+01 ( 51.482eV) 0.1635017E+01 ( 44.491eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238179E+01 ( 33.693eV) 0.1023569E+01 ( 27.853eV) 0.9708528E+00 ( 26.418eV) 0.9080296E+00 ( 24.709eV) 0.7751674E+00 ( 21.094eV) 0.3154648E+00 ( 8.584eV) 0.2588774E+00 ( 7.044eV) 0.9538077E-01 ( 2.595eV) -0.6747163E-01 ( -1.836eV) Brillouin zone point: 1239 pathlength=341.455190 k =< 0.545 0.182 0.909> . =< 0.698 0.242 1.086> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841090E+01 ( 77.311eV) 0.2811385E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597772E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091623E+01 ( 56.916eV) 0.2056485E+01 ( 55.960eV) 0.1945941E+01 ( 52.952eV) 0.1638825E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008731E+01 ( 27.449eV) 0.8936513E+00 ( 24.318eV) 0.7933569E+00 ( 21.589eV) 0.3232368E+00 ( 8.796eV) 0.2409991E+00 ( 6.558eV) 0.5429494E-01 ( 1.477eV) -0.3281591E-01 ( -0.893eV) Brillouin zone point: 1240 pathlength=341.603269 k =< 0.636 0.182 0.909> . =< 0.838 0.242 1.037> orbital energies: 0.3583417E+01 ( 97.511eV) 0.3507685E+01 ( 95.450eV) 0.3424593E+01 ( 93.189eV) 0.3381653E+01 ( 92.020eV) 0.3140974E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696931E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570633E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180853E+01 ( 59.344eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928810E+01 ( 52.486eV) 0.1694460E+01 ( 46.109eV) 0.1463706E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922788E+00 ( 27.001eV) 0.8635397E+00 ( 23.498eV) 0.8170794E+00 ( 22.234eV) 0.3490102E+00 ( 9.497eV) 0.2317167E+00 ( 6.305eV) 0.1265180E+00 ( 3.443eV) -0.8968491E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1241 == == Optimizing Brillouin Zone Point: 1242 == == Optimizing Brillouin Zone Point: 1243 == == Optimizing Brillouin Zone Point: 1244 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.805451E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.674287E-04 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.757468E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.164027E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1241 pathlength=341.751348 k =< 0.727 0.182 0.909> . =< 0.977 0.242 0.987> orbital energies: 0.3632769E+01 ( 98.853eV) 0.3585214E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462422E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150913E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975876E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622621E+01 ( 71.366eV) 0.2568892E+01 ( 69.904eV) 0.2528044E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144091E+01 ( 58.344eV) 0.2062146E+01 ( 56.114eV) 0.2001450E+01 ( 54.463eV) 0.1805128E+01 ( 49.120eV) 0.1754285E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773035E+00 ( 26.594eV) 0.9670308E+00 ( 26.314eV) 0.8447385E+00 ( 22.987eV) 0.8129454E+00 ( 22.122eV) 0.3835558E+00 ( 10.437eV) 0.2479708E+00 ( 6.748eV) 0.2099897E+00 ( 5.714eV) -0.1494855E+00 ( -4.068eV) Brillouin zone point: 1242 pathlength=341.899427 k =< 0.818 0.182 0.909> . =< 1.117 0.242 0.938> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088351E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617165E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627527E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301943E+01 ( 35.428eV) 0.1275291E+01 ( 34.703eV) 0.9859081E+00 ( 26.828eV) 0.9004626E+00 ( 24.503eV) 0.8574547E+00 ( 23.333eV) 0.7649914E+00 ( 20.817eV) 0.4145535E+00 ( 11.281eV) 0.3311292E+00 ( 9.011eV) 0.2412080E+00 ( 6.564eV) -0.1958920E+00 ( -5.331eV) Brillouin zone point: 1243 pathlength=342.047506 k =< 0.909 0.182 0.909> . =< 1.256 0.242 0.888> orbital energies: 0.3698493E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445202E+01 ( 93.749eV) 0.3390143E+01 ( 92.251eV) 0.3325159E+01 ( 90.483eV) 0.3260477E+01 ( 88.723eV) 0.3176879E+01 ( 86.448eV) 0.3080891E+01 ( 83.836eV) 0.3022065E+01 ( 82.235eV) 0.2734769E+01 ( 74.417eV) 0.2689225E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177252E+01 ( 59.246eV) 0.2118143E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974233E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504999E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290534E+01 ( 35.118eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8406950E+00 ( 22.877eV) 0.8404933E+00 ( 22.871eV) 0.7519951E+00 ( 20.463eV) 0.4327929E+00 ( 11.777eV) 0.4021539E+00 ( 10.943eV) 0.2712436E+00 ( 7.381eV) -0.2265351E+00 ( -6.164eV) Brillouin zone point: 1244 pathlength=343.584014 k =< 0.000 0.273 0.909> . =< -0.209 0.363 1.333> orbital energies: 0.3617972E+01 ( 98.451eV) 0.3595770E+01 ( 97.847eV) 0.3502305E+01 ( 95.303eV) 0.3416033E+01 ( 92.956eV) 0.3400941E+01 ( 92.545eV) 0.3273661E+01 ( 89.082eV) 0.3152096E+01 ( 85.774eV) 0.3107569E+01 ( 84.562eV) 0.3068932E+01 ( 83.511eV) 0.2942483E+01 ( 80.070eV) 0.2677962E+01 ( 72.872eV) 0.2672842E+01 ( 72.732eV) 0.2332287E+01 ( 63.465eV) 0.2184924E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082013E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959084E+01 ( 53.310eV) 0.1531576E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291799E+01 ( 35.152eV) 0.1288313E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480179E+00 ( 23.076eV) 0.8270154E+00 ( 22.504eV) 0.8021129E+00 ( 21.827eV) 0.4322569E+00 ( 11.762eV) 0.3692761E+00 ( 10.049eV) 0.1972952E+00 ( 5.369eV) -0.1932413E+00 ( -5.258eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1245 == == Optimizing Brillouin Zone Point: 1246 == == Optimizing Brillouin Zone Point: 1247 == == Optimizing Brillouin Zone Point: 1248 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.180586E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.200601E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.216392E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.110319E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1245 pathlength=343.732093 k =< 0.091 0.273 0.909> . =< -0.070 0.363 1.283> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522550E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980024E+01 ( 81.091eV) 0.2965915E+01 ( 80.707eV) 0.2685711E+01 ( 73.083eV) 0.2617163E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165554E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981965E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434357E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859085E+00 ( 26.828eV) 0.9004617E+00 ( 24.503eV) 0.8574555E+00 ( 23.333eV) 0.7649926E+00 ( 20.817eV) 0.4145534E+00 ( 11.281eV) 0.3311280E+00 ( 9.011eV) 0.2412090E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) Brillouin zone point: 1246 pathlength=343.880172 k =< 0.182 0.273 0.909> . =< 0.070 0.363 1.234> orbital energies: 0.3755864E+01 ( 102.203eV) 0.3551014E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485408E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201178E+01 ( 87.109eV) 0.3091393E+01 ( 84.122eV) 0.2998012E+01 ( 81.581eV) 0.2947673E+01 ( 80.211eV) 0.2912540E+01 ( 79.255eV) 0.2790799E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482547E+01 ( 67.554eV) 0.2196455E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981844E+01 ( 53.929eV) 0.1763781E+01 ( 47.995eV) 0.1751960E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330677E+01 ( 36.210eV) 0.1283984E+01 ( 34.939eV) 0.9626718E+00 ( 26.196eV) 0.9275273E+00 ( 25.240eV) 0.8926733E+00 ( 24.291eV) 0.7125628E+00 ( 19.390eV) 0.3635905E+00 ( 9.894eV) 0.3051936E+00 ( 8.305eV) 0.2684765E+00 ( 7.306eV) -0.1819208E+00 ( -4.950eV) Brillouin zone point: 1247 pathlength=344.028251 k =< 0.273 0.273 0.909> . =< 0.209 0.363 1.185> orbital energies: 0.3816575E+01 ( 103.855eV) 0.3560157E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422382E+01 ( 93.128eV) 0.3332982E+01 ( 90.696eV) 0.3033504E+01 ( 82.547eV) 0.2994738E+01 ( 81.492eV) 0.2988863E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810466E+01 ( 76.477eV) 0.2611165E+01 ( 71.054eV) 0.2349510E+01 ( 63.934eV) 0.2213727E+01 ( 60.239eV) 0.2058233E+01 ( 56.008eV) 0.1964838E+01 ( 53.466eV) 0.1958783E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739057E+01 ( 47.323eV) 0.1633532E+01 ( 44.451eV) 0.1356388E+01 ( 36.909eV) 0.1302593E+01 ( 35.446eV) 0.1002070E+01 ( 27.268eV) 0.1001046E+01 ( 27.240eV) 0.8304302E+00 ( 22.597eV) 0.6834487E+00 ( 18.598eV) 0.3147915E+00 ( 8.566eV) 0.3040131E+00 ( 8.273eV) 0.2393766E+00 ( 6.514eV) -0.1516041E+00 ( -4.125eV) Brillouin zone point: 1248 pathlength=344.176330 k =< 0.364 0.273 0.909> . =< 0.349 0.363 1.135> orbital energies: 0.3713871E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370927E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3023999E+01 ( 82.288eV) 0.3011266E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803107E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205348E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347288E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059827E+01 ( 28.840eV) 0.1013841E+01 ( 27.588eV) 0.8051282E+00 ( 21.909eV) 0.7058403E+00 ( 19.207eV) 0.2885856E+00 ( 7.853eV) 0.2645029E+00 ( 7.198eV) 0.1910715E+00 ( 5.199eV) -0.1058522E+00 ( -2.880eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1249 == == Optimizing Brillouin Zone Point: 1250 == == Optimizing Brillouin Zone Point: 1251 == == Optimizing Brillouin Zone Point: 1252 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.112069E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.110127E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.897486E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.894017E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1249 pathlength=344.324409 k =< 0.455 0.273 0.909> . =< 0.489 0.363 1.086> orbital energies: 0.3617067E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078974E+01 ( 83.784eV) 0.3018831E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779754E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425682E+01 ( 66.007eV) 0.2414360E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141780E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944729E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365508E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007652E+01 ( 27.420eV) 0.8416493E+00 ( 22.903eV) 0.7424669E+00 ( 20.204eV) 0.2744041E+00 ( 7.467eV) 0.2176720E+00 ( 5.923eV) 0.1299349E+00 ( 3.536eV) -0.4717946E-01 ( -1.284eV) Brillouin zone point: 1250 pathlength=344.472489 k =< 0.545 0.273 0.909> . =< 0.628 0.363 1.037> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084022E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024119E+01 ( 82.291eV) 0.2832113E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418595E+01 ( 65.814eV) 0.2321801E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000248E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387682E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889801E+00 ( 26.912eV) 0.9376037E+00 ( 25.514eV) 0.7623218E+00 ( 20.744eV) 0.2854194E+00 ( 7.767eV) 0.1755551E+00 ( 4.777eV) 0.7781705E-01 ( 2.118eV) 0.6233673E-02 ( 0.170eV) Brillouin zone point: 1251 pathlength=344.620568 k =< 0.636 0.273 0.909> . =< 0.768 0.363 0.987> orbital energies: 0.3528475E+01 ( 96.015eV) 0.3522804E+01 ( 95.861eV) 0.3396025E+01 ( 92.411eV) 0.3186629E+01 ( 86.713eV) 0.3074252E+01 ( 83.655eV) 0.3028574E+01 ( 82.412eV) 0.2999579E+01 ( 81.623eV) 0.2894858E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455171E+01 ( 66.809eV) 0.2420407E+01 ( 65.863eV) 0.2214782E+01 ( 60.268eV) 0.2176590E+01 ( 59.228eV) 0.2044970E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350381E+00 ( 25.444eV) 0.7872015E+00 ( 21.421eV) 0.3123932E+00 ( 8.501eV) 0.1646368E+00 ( 4.480eV) 0.1132941E+00 ( 3.083eV) -0.3024847E-01 ( -0.823eV) Brillouin zone point: 1252 pathlength=344.768647 k =< 0.727 0.273 0.909> . =< 0.907 0.363 0.938> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507686E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006080E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951960E+01 ( 80.328eV) 0.2839171E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602923E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465289E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011036E+01 ( 54.724eV) 0.1928809E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922749E+00 ( 27.001eV) 0.8635436E+00 ( 23.498eV) 0.8170769E+00 ( 22.234eV) 0.3490112E+00 ( 9.497eV) 0.2317165E+00 ( 6.305eV) 0.1265175E+00 ( 3.443eV) -0.8968520E-01 ( -2.440eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1253 == == Optimizing Brillouin Zone Point: 1254 == == Optimizing Brillouin Zone Point: 1255 == == Optimizing Brillouin Zone Point: 1256 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.721087E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.719598E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.165683E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.164500E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1253 pathlength=344.916726 k =< 0.818 0.273 0.909> . =< 1.047 0.363 0.888> orbital energies: 0.3589471E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282024E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043174E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604615E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153852E+01 ( 58.610eV) 0.2068577E+01 ( 56.289eV) 0.2022398E+01 ( 55.033eV) 0.1873823E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249441E+00 ( 25.169eV) 0.8532654E+00 ( 23.219eV) 0.7952115E+00 ( 21.639eV) 0.3834246E+00 ( 10.434eV) 0.3191821E+00 ( 8.685eV) 0.1368756E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 1254 pathlength=345.064805 k =< 0.909 0.273 0.909> . =< 1.187 0.363 0.839> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554686E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426265E+01 ( 93.234eV) 0.3318662E+01 ( 90.306eV) 0.3289330E+01 ( 89.508eV) 0.3164234E+01 ( 86.104eV) 0.3034046E+01 ( 82.561eV) 0.3021362E+01 ( 82.216eV) 0.2863459E+01 ( 77.919eV) 0.2680603E+01 ( 72.944eV) 0.2667177E+01 ( 72.578eV) 0.2428081E+01 ( 66.072eV) 0.2212055E+01 ( 60.194eV) 0.2106487E+01 ( 57.321eV) 0.2080938E+01 ( 56.626eV) 0.2044352E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487812E+01 ( 40.486eV) 0.1453488E+01 ( 39.552eV) 0.1323531E+01 ( 36.015eV) 0.1291020E+01 ( 35.131eV) 0.1039769E+01 ( 28.294eV) 0.8597590E+00 ( 23.395eV) 0.8552664E+00 ( 23.273eV) 0.7807085E+00 ( 21.244eV) 0.4027420E+00 ( 10.959eV) 0.3850106E+00 ( 10.477eV) 0.1607534E+00 ( 4.374eV) -0.1740886E+00 ( -4.737eV) Brillouin zone point: 1255 pathlength=346.601312 k =< 0.000 0.364 0.909> . =< -0.279 0.484 1.283> orbital energies: 0.3614646E+01 ( 98.360eV) 0.3571513E+01 ( 97.187eV) 0.3394640E+01 ( 92.374eV) 0.3303944E+01 ( 89.906eV) 0.3300763E+01 ( 89.819eV) 0.3194439E+01 ( 86.926eV) 0.3150896E+01 ( 85.741eV) 0.2956155E+01 ( 80.442eV) 0.2870293E+01 ( 78.105eV) 0.2775437E+01 ( 75.524eV) 0.2666786E+01 ( 72.568eV) 0.2652152E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395654E+01 ( 65.190eV) 0.2238967E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940232E+01 ( 52.797eV) 0.1853084E+01 ( 50.425eV) 0.1523987E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357279E+01 ( 36.934eV) 0.1287886E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640064E+00 ( 23.511eV) 0.8255542E+00 ( 22.465eV) 0.8210932E+00 ( 22.343eV) 0.4053679E+00 ( 11.031eV) 0.3603807E+00 ( 9.807eV) 0.9232692E-01 ( 2.512eV) -0.1317526E+00 ( -3.585eV) Brillouin zone point: 1256 pathlength=346.749392 k =< 0.091 0.364 0.909> . =< -0.140 0.484 1.234> orbital energies: 0.3589477E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409051E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162950E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644138E+01 ( 71.951eV) 0.2604613E+01 ( 70.876eV) 0.2549223E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153854E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873821E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020251E+01 ( 27.763eV) 0.9249456E+00 ( 25.169eV) 0.8532628E+00 ( 23.219eV) 0.7952133E+00 ( 21.639eV) 0.3834231E+00 ( 10.434eV) 0.3191828E+00 ( 8.685eV) 0.1368758E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1257 == == Optimizing Brillouin Zone Point: 1258 == == Optimizing Brillouin Zone Point: 1259 == == Optimizing Brillouin Zone Point: 1260 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.180029E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.176922E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.107529E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.110611E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1257 pathlength=346.897471 k =< 0.182 0.364 0.909> . =< 0.000 0.484 1.185> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533148E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388704E+01 ( 92.212eV) 0.3354542E+01 ( 91.282eV) 0.3101406E+01 ( 84.394eV) 0.2972851E+01 ( 80.896eV) 0.2958101E+01 ( 80.495eV) 0.2907472E+01 ( 79.117eV) 0.2733369E+01 ( 74.379eV) 0.2712717E+01 ( 73.817eV) 0.2595662E+01 ( 70.632eV) 0.2463496E+01 ( 67.036eV) 0.2255095E+01 ( 61.365eV) 0.2173100E+01 ( 59.134eV) 0.2055324E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871394E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330818E+01 ( 36.214eV) 0.1301336E+01 ( 35.411eV) 0.1004672E+01 ( 27.339eV) 0.9357454E+00 ( 25.463eV) 0.8928312E+00 ( 24.295eV) 0.7510047E+00 ( 20.436eV) 0.3331587E+00 ( 9.066eV) 0.2762783E+00 ( 7.518eV) 0.1847572E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) Brillouin zone point: 1258 pathlength=347.045550 k =< 0.273 0.364 0.909> . =< 0.140 0.484 1.135> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587431E+01 ( 97.620eV) 0.3462237E+01 ( 94.213eV) 0.3370928E+01 ( 91.728eV) 0.3288441E+01 ( 89.484eV) 0.3024002E+01 ( 82.288eV) 0.3011263E+01 ( 81.941eV) 0.2901502E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803107E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621533E+01 ( 71.336eV) 0.2293310E+01 ( 62.405eV) 0.2236641E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026033E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870873E+01 ( 50.909eV) 0.1761796E+01 ( 47.941eV) 0.1636411E+01 ( 44.529eV) 0.1347287E+01 ( 36.662eV) 0.1329526E+01 ( 36.179eV) 0.1059827E+01 ( 28.840eV) 0.1013842E+01 ( 27.588eV) 0.8051287E+00 ( 21.909eV) 0.7058397E+00 ( 19.207eV) 0.2885895E+00 ( 7.853eV) 0.2644992E+00 ( 7.197eV) 0.1910711E+00 ( 5.199eV) -0.1058522E+00 ( -2.880eV) Brillouin zone point: 1259 pathlength=347.193629 k =< 0.364 0.364 0.909> . =< 0.279 0.484 1.086> orbital energies: 0.3737752E+01 ( 101.710eV) 0.3585908E+01 ( 97.578eV) 0.3444528E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257080E+01 ( 88.630eV) 0.3145359E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943288E+01 ( 80.092eV) 0.2742799E+01 ( 74.636eV) 0.2628596E+01 ( 71.528eV) 0.2617368E+01 ( 71.223eV) 0.2505734E+01 ( 68.185eV) 0.2289509E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175464E+01 ( 59.198eV) 0.2102445E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846873E+01 ( 50.256eV) 0.1764975E+01 ( 48.028eV) 0.1675745E+01 ( 45.600eV) 0.1374701E+01 ( 37.408eV) 0.1337238E+01 ( 36.388eV) 0.1088059E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561995E+00 ( 20.577eV) 0.6816300E+00 ( 18.548eV) 0.2826478E+00 ( 7.691eV) 0.2540846E+00 ( 6.914eV) 0.1433307E+00 ( 3.900eV) -0.6593156E-01 ( -1.794eV) Brillouin zone point: 1260 pathlength=347.341708 k =< 0.455 0.364 0.909> . =< 0.419 0.484 1.037> orbital energies: 0.3651274E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192742E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398186E+01 ( 65.258eV) 0.2388261E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350751E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464882E+00 ( 20.313eV) 0.7152405E+00 ( 19.463eV) 0.2509479E+00 ( 6.829eV) 0.2453244E+00 ( 6.676eV) 0.9129922E-01 ( 2.484eV) -0.1259670E-01 ( -0.343eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1261 == == Optimizing Brillouin Zone Point: 1262 == == Optimizing Brillouin Zone Point: 1263 == == Optimizing Brillouin Zone Point: 1264 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.988856E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.101207E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.860113E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.754704E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1261 pathlength=347.489788 k =< 0.545 0.364 0.909> . =< 0.558 0.484 0.987> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.697eV) 0.3500878E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179769E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065309E+01 ( 28.989eV) 0.8217734E+00 ( 22.362eV) 0.7403249E+00 ( 20.145eV) 0.2591304E+00 ( 7.051eV) 0.1899630E+00 ( 5.169eV) 0.5370562E-01 ( 1.461eV) 0.4040483E-01 ( 1.099eV) Brillouin zone point: 1262 pathlength=347.637867 k =< 0.636 0.364 0.909> . =< 0.698 0.484 0.938> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434971E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060532E+01 ( 83.282eV) 0.3024117E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594628E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000244E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512836E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207491E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889833E+00 ( 26.912eV) 0.9376044E+00 ( 25.514eV) 0.7623222E+00 ( 20.744eV) 0.2854202E+00 ( 7.767eV) 0.1755542E+00 ( 4.777eV) 0.7781744E-01 ( 2.118eV) 0.6233511E-02 ( 0.170eV) Brillouin zone point: 1263 pathlength=347.785946 k =< 0.727 0.364 0.909> . =< 0.838 0.484 0.888> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323808E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998329E+01 ( 81.589eV) 0.2841089E+01 ( 77.311eV) 0.2811390E+01 ( 76.502eV) 0.2748938E+01 ( 74.803eV) 0.2597776E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480989E+01 ( 67.512eV) 0.2451170E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396718E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008728E+01 ( 27.449eV) 0.8936552E+00 ( 24.318eV) 0.7933563E+00 ( 21.588eV) 0.3232392E+00 ( 8.796eV) 0.2409978E+00 ( 6.558eV) 0.5429471E-01 ( 1.477eV) -0.3281631E-01 ( -0.893eV) Brillouin zone point: 1264 pathlength=347.934025 k =< 0.818 0.364 0.909> . =< 0.977 0.484 0.839> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244286E+01 ( 88.282eV) 0.3178479E+01 ( 86.492eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722517E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597940E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491641E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959543E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467209E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069423E+01 ( 29.101eV) 0.9344029E+00 ( 25.427eV) 0.8462995E+00 ( 23.029eV) 0.8075129E+00 ( 21.974eV) 0.3620734E+00 ( 9.853eV) 0.3172405E+00 ( 8.633eV) 0.4676048E-01 ( 1.272eV) -0.7431429E-01 ( -2.022eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1265 == == Optimizing Brillouin Zone Point: 1266 == == Optimizing Brillouin Zone Point: 1267 == == Optimizing Brillouin Zone Point: 1268 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.734457E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.158435E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.162577E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.187265E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1265 pathlength=348.082104 k =< 0.909 0.364 0.909> . =< 1.117 0.484 0.790> orbital energies: 0.3622200E+01 ( 98.566eV) 0.3583382E+01 ( 97.510eV) 0.3354174E+01 ( 91.272eV) 0.3274788E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168274E+01 ( 86.214eV) 0.3148343E+01 ( 85.671eV) 0.2895551E+01 ( 78.793eV) 0.2790182E+01 ( 75.925eV) 0.2764685E+01 ( 75.232eV) 0.2670770E+01 ( 72.676eV) 0.2667016E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431200E+01 ( 66.157eV) 0.2303671E+01 ( 62.687eV) 0.2165194E+01 ( 58.918eV) 0.1918691E+01 ( 52.211eV) 0.1795458E+01 ( 48.857eV) 0.1490998E+01 ( 40.572eV) 0.1471142E+01 ( 40.032eV) 0.1389091E+01 ( 37.799eV) 0.1289459E+01 ( 35.088eV) 0.1072882E+01 ( 29.195eV) 0.8684460E+00 ( 23.632eV) 0.8518543E+00 ( 23.180eV) 0.7963926E+00 ( 21.671eV) 0.3800009E+00 ( 10.340eV) 0.3784787E+00 ( 10.299eV) 0.6086578E-01 ( 1.656eV) -0.1093571E+00 ( -2.976eV) Brillouin zone point: 1266 pathlength=349.618611 k =< 0.000 0.455 0.909> . =< -0.349 0.605 1.234> orbital energies: 0.3613995E+01 ( 98.343eV) 0.3537885E+01 ( 96.271eV) 0.3356699E+01 ( 91.341eV) 0.3245040E+01 ( 88.303eV) 0.3237603E+01 ( 88.100eV) 0.3180507E+01 ( 86.547eV) 0.3000841E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724620E+01 ( 74.141eV) 0.2673096E+01 ( 72.739eV) 0.2665210E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503277E+01 ( 68.118eV) 0.2440339E+01 ( 66.406eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817125E+01 ( 49.447eV) 0.1503771E+01 ( 40.920eV) 0.1448644E+01 ( 39.420eV) 0.1415341E+01 ( 38.514eV) 0.1290855E+01 ( 35.126eV) 0.1089610E+01 ( 29.650eV) 0.8697394E+00 ( 23.667eV) 0.8407092E+00 ( 22.877eV) 0.8085886E+00 ( 22.003eV) 0.3871588E+00 ( 10.535eV) 0.3637755E+00 ( 9.899eV) 0.1501008E-01 ( 0.408eV) -0.7241935E-01 ( -1.971eV) Brillouin zone point: 1267 pathlength=349.766691 k =< 0.091 0.455 0.909> . =< -0.209 0.605 1.185> orbital energies: 0.3599391E+01 ( 97.945eV) 0.3452675E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178473E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870526E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337966E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549894E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069427E+01 ( 29.101eV) 0.9344053E+00 ( 25.427eV) 0.8462946E+00 ( 23.029eV) 0.8075160E+00 ( 21.974eV) 0.3620695E+00 ( 9.852eV) 0.3172438E+00 ( 8.633eV) 0.4676064E-01 ( 1.272eV) -0.7431423E-01 ( -2.022eV) Brillouin zone point: 1268 pathlength=349.914770 k =< 0.182 0.455 0.909> . =< -0.070 0.605 1.135> orbital energies: 0.3568050E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363499E+01 ( 91.526eV) 0.3297597E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066424E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918052E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684639E+01 ( 73.053eV) 0.2647654E+01 ( 72.047eV) 0.2490607E+01 ( 67.773eV) 0.2470633E+01 ( 67.230eV) 0.2447236E+01 ( 66.593eV) 0.2242287E+01 ( 61.016eV) 0.2114728E+01 ( 57.545eV) 0.2050703E+01 ( 55.803eV) 0.1891915E+01 ( 51.482eV) 0.1635023E+01 ( 44.492eV) 0.1525847E+01 ( 41.521eV) 0.1380501E+01 ( 37.566eV) 0.1238179E+01 ( 33.693eV) 0.1023570E+01 ( 27.853eV) 0.9708533E+00 ( 26.418eV) 0.9080296E+00 ( 24.709eV) 0.7751673E+00 ( 21.094eV) 0.3154648E+00 ( 8.584eV) 0.2588776E+00 ( 7.044eV) 0.9538026E-01 ( 2.595eV) -0.6747165E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1269 == == Optimizing Brillouin Zone Point: 1270 == == Optimizing Brillouin Zone Point: 1271 == == Optimizing Brillouin Zone Point: 1272 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.183399E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.947776E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.846981E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.887435E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1269 pathlength=350.062849 k =< 0.273 0.455 0.909> . =< 0.070 0.605 1.086> orbital energies: 0.3617067E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428707E+01 ( 93.301eV) 0.3315818E+01 ( 90.229eV) 0.3178056E+01 ( 86.480eV) 0.3078975E+01 ( 83.784eV) 0.3018830E+01 ( 82.147eV) 0.2864000E+01 ( 77.934eV) 0.2779753E+01 ( 75.642eV) 0.2714899E+01 ( 73.877eV) 0.2549402E+01 ( 69.373eV) 0.2425681E+01 ( 66.007eV) 0.2414361E+01 ( 65.699eV) 0.2322755E+01 ( 63.206eV) 0.2255771E+01 ( 61.383eV) 0.2141781E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944728E+01 ( 52.919eV) 0.1716567E+01 ( 46.711eV) 0.1594031E+01 ( 43.376eV) 0.1365508E+01 ( 37.158eV) 0.1284880E+01 ( 34.964eV) 0.1081060E+01 ( 29.417eV) 0.1007653E+01 ( 27.420eV) 0.8416496E+00 ( 22.903eV) 0.7424665E+00 ( 20.204eV) 0.2744049E+00 ( 7.467eV) 0.2176719E+00 ( 5.923eV) 0.1299346E+00 ( 3.536eV) -0.4717971E-01 ( -1.284eV) Brillouin zone point: 1270 pathlength=350.210928 k =< 0.364 0.455 0.909> . =< 0.209 0.605 1.037> orbital energies: 0.3651275E+01 ( 99.357eV) 0.3588319E+01 ( 97.644eV) 0.3572564E+01 ( 97.215eV) 0.3371321E+01 ( 91.739eV) 0.3192741E+01 ( 86.880eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592692E+01 ( 70.551eV) 0.2437181E+01 ( 66.320eV) 0.2398185E+01 ( 65.258eV) 0.2388263E+01 ( 64.988eV) 0.2329051E+01 ( 63.377eV) 0.2235555E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079277E+01 ( 56.580eV) 0.1952185E+01 ( 53.122eV) 0.1699336E+01 ( 46.242eV) 0.1672318E+01 ( 45.506eV) 0.1350751E+01 ( 36.756eV) 0.1347798E+01 ( 36.676eV) 0.1112973E+01 ( 30.286eV) 0.1088090E+01 ( 29.609eV) 0.7464883E+00 ( 20.313eV) 0.7152404E+00 ( 19.463eV) 0.2509479E+00 ( 6.829eV) 0.2453244E+00 ( 6.676eV) 0.9129911E-01 ( 2.484eV) -0.1259666E-01 ( -0.343eV) Brillouin zone point: 1271 pathlength=350.359007 k =< 0.455 0.455 0.909> . =< 0.349 0.605 0.987> orbital energies: 0.3669023E+01 ( 99.840eV) 0.3630112E+01 ( 98.781eV) 0.3485176E+01 ( 94.837eV) 0.3392220E+01 ( 92.308eV) 0.3240482E+01 ( 88.179eV) 0.3141474E+01 ( 85.485eV) 0.3108631E+01 ( 84.591eV) 0.3003042E+01 ( 81.718eV) 0.2538772E+01 ( 69.084eV) 0.2468567E+01 ( 67.174eV) 0.2433705E+01 ( 66.225eV) 0.2398089E+01 ( 65.256eV) 0.2385680E+01 ( 64.918eV) 0.2328301E+01 ( 63.357eV) 0.2243278E+01 ( 61.043eV) 0.2233723E+01 ( 60.783eV) 0.2009188E+01 ( 54.673eV) 0.1939477E+01 ( 52.776eV) 0.1742193E+01 ( 47.408eV) 0.1651253E+01 ( 44.933eV) 0.1383499E+01 ( 37.647eV) 0.1341318E+01 ( 36.499eV) 0.1126294E+01 ( 30.648eV) 0.1119311E+01 ( 30.458eV) 0.7235319E+00 ( 19.688eV) 0.6887182E+00 ( 18.741eV) 0.2717272E+00 ( 7.394eV) 0.2398345E+00 ( 6.526eV) 0.3655528E-01 ( 0.995eV) 0.3362614E-01 ( 0.915eV) Brillouin zone point: 1272 pathlength=350.507086 k =< 0.545 0.455 0.909> . =< 0.489 0.605 0.938> orbital energies: 0.3651272E+01 ( 99.357eV) 0.3588320E+01 ( 97.644eV) 0.3572561E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158229E+01 ( 85.940eV) 0.3024499E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398189E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329049E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.581eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350745E+01 ( 36.756eV) 0.1347799E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464868E+00 ( 20.313eV) 0.7152421E+00 ( 19.463eV) 0.2509492E+00 ( 6.829eV) 0.2453236E+00 ( 6.676eV) 0.9129899E-01 ( 2.484eV) -0.1259689E-01 ( -0.343eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1273 == == Optimizing Brillouin Zone Point: 1274 == == Optimizing Brillouin Zone Point: 1275 == == Optimizing Brillouin Zone Point: 1276 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.730763E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.955292E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.963678E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.814885E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1273 pathlength=350.655166 k =< 0.636 0.455 0.909> . =< 0.628 0.605 0.888> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078973E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864001E+01 ( 77.934eV) 0.2779755E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141778E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944726E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594035E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081056E+01 ( 29.417eV) 0.1007657E+01 ( 27.420eV) 0.8416486E+00 ( 22.903eV) 0.7424680E+00 ( 20.204eV) 0.2744069E+00 ( 7.467eV) 0.2176704E+00 ( 5.923eV) 0.1299345E+00 ( 3.536eV) -0.4717984E-01 ( -1.284eV) Brillouin zone point: 1274 pathlength=350.803245 k =< 0.727 0.455 0.909> . =< 0.768 0.605 0.839> orbital energies: 0.3568052E+01 ( 97.092eV) 0.3505969E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297598E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824972E+01 ( 76.872eV) 0.2684637E+01 ( 73.053eV) 0.2647657E+01 ( 72.047eV) 0.2490609E+01 ( 67.773eV) 0.2470635E+01 ( 67.230eV) 0.2447239E+01 ( 66.593eV) 0.2242282E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708521E+00 ( 26.418eV) 0.9080327E+00 ( 24.709eV) 0.7751684E+00 ( 21.094eV) 0.3154683E+00 ( 8.584eV) 0.2588749E+00 ( 7.044eV) 0.9538025E-01 ( 2.595eV) -0.6747154E-01 ( -1.836eV) Brillouin zone point: 1275 pathlength=350.951324 k =< 0.818 0.455 0.909> . =< 0.907 0.605 0.790> orbital energies: 0.3599386E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178476E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870529E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722514E+01 ( 74.084eV) 0.2643981E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491645E+01 ( 67.802eV) 0.2337959E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344027E+00 ( 25.427eV) 0.8462990E+00 ( 23.029eV) 0.8075146E+00 ( 21.974eV) 0.3620752E+00 ( 9.853eV) 0.3172389E+00 ( 8.633eV) 0.4676090E-01 ( 1.272eV) -0.7431440E-01 ( -2.022eV) Brillouin zone point: 1276 pathlength=351.099403 k =< 0.909 0.455 0.909> . =< 1.047 0.605 0.740> orbital energies: 0.3613991E+01 ( 98.342eV) 0.3537889E+01 ( 96.272eV) 0.3356696E+01 ( 91.341eV) 0.3245046E+01 ( 88.303eV) 0.3237600E+01 ( 88.100eV) 0.3180509E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871391E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724621E+01 ( 74.141eV) 0.2673088E+01 ( 72.739eV) 0.2665217E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503284E+01 ( 68.118eV) 0.2440332E+01 ( 66.405eV) 0.2193209E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503769E+01 ( 40.920eV) 0.1448649E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290854E+01 ( 35.126eV) 0.1089609E+01 ( 29.650eV) 0.8697370E+00 ( 23.667eV) 0.8407151E+00 ( 22.877eV) 0.8085852E+00 ( 22.003eV) 0.3871653E+00 ( 10.535eV) 0.3637696E+00 ( 9.899eV) 0.1501017E-01 ( 0.408eV) -0.7241944E-01 ( -1.971eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1277 == == Optimizing Brillouin Zone Point: 1278 == == Optimizing Brillouin Zone Point: 1279 == == Optimizing Brillouin Zone Point: 1280 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.161467E-03 ( 0.299998E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.166477E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.184143E-03 ( 0.299998E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.194930E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1277 pathlength=352.635910 k =< 0.000 0.545 0.909> . =< -0.419 0.725 1.185> orbital energies: 0.3622201E+01 ( 98.566eV) 0.3583380E+01 ( 97.509eV) 0.3354177E+01 ( 91.273eV) 0.3274787E+01 ( 89.112eV) 0.3270772E+01 ( 89.003eV) 0.3168271E+01 ( 86.214eV) 0.3148344E+01 ( 85.671eV) 0.2895546E+01 ( 78.792eV) 0.2790185E+01 ( 75.925eV) 0.2764688E+01 ( 75.232eV) 0.2670765E+01 ( 72.676eV) 0.2667015E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431204E+01 ( 66.157eV) 0.2303668E+01 ( 62.686eV) 0.2165196E+01 ( 58.918eV) 0.1918696E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490993E+01 ( 40.572eV) 0.1471141E+01 ( 40.032eV) 0.1389092E+01 ( 37.799eV) 0.1289458E+01 ( 35.088eV) 0.1072884E+01 ( 29.195eV) 0.8684494E+00 ( 23.632eV) 0.8518479E+00 ( 23.180eV) 0.7963961E+00 ( 21.671eV) 0.3799944E+00 ( 10.340eV) 0.3784844E+00 ( 10.299eV) 0.6086600E-01 ( 1.656eV) -0.1093576E+00 ( -2.976eV) Brillouin zone point: 1278 pathlength=352.783989 k =< 0.091 0.545 0.909> . =< -0.279 0.725 1.135> orbital energies: 0.3599391E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178473E+01 ( 86.491eV) 0.3084745E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870526E+01 ( 78.112eV) 0.2825060E+01 ( 76.874eV) 0.2722514E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597938E+01 ( 70.694eV) 0.2547348E+01 ( 69.317eV) 0.2491639E+01 ( 67.801eV) 0.2337965E+01 ( 63.620eV) 0.2133939E+01 ( 58.068eV) 0.1959547E+01 ( 53.322eV) 0.1849211E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467204E+01 ( 39.925eV) 0.1397272E+01 ( 38.022eV) 0.1243146E+01 ( 33.828eV) 0.1069426E+01 ( 29.101eV) 0.9344052E+00 ( 25.427eV) 0.8462945E+00 ( 23.029eV) 0.8075163E+00 ( 21.974eV) 0.3620694E+00 ( 9.852eV) 0.3172438E+00 ( 8.633eV) 0.4676074E-01 ( 1.272eV) -0.7431429E-01 ( -2.022eV) Brillouin zone point: 1279 pathlength=352.932069 k =< 0.182 0.545 0.909> . =< -0.140 0.725 1.086> orbital energies: 0.3593681E+01 ( 97.790eV) 0.3467897E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287762E+01 ( 89.465eV) 0.3130431E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998328E+01 ( 81.589eV) 0.2841092E+01 ( 77.311eV) 0.2811384E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597774E+01 ( 70.690eV) 0.2523836E+01 ( 68.678eV) 0.2480988E+01 ( 67.512eV) 0.2451171E+01 ( 66.700eV) 0.2322637E+01 ( 63.203eV) 0.2091623E+01 ( 56.916eV) 0.2056487E+01 ( 55.960eV) 0.1945942E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476274E+01 ( 40.172eV) 0.1396721E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051396E+01 ( 28.610eV) 0.1008731E+01 ( 27.449eV) 0.8936514E+00 ( 24.318eV) 0.7933565E+00 ( 21.588eV) 0.3232371E+00 ( 8.796eV) 0.2409992E+00 ( 6.558eV) 0.5429485E-01 ( 1.477eV) -0.3281654E-01 ( -0.893eV) Brillouin zone point: 1280 pathlength=353.080148 k =< 0.273 0.545 0.909> . =< 0.000 0.725 1.037> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482507E+01 ( 94.765eV) 0.3434969E+01 ( 93.471eV) 0.3243409E+01 ( 88.258eV) 0.3084023E+01 ( 83.921eV) 0.3060530E+01 ( 83.282eV) 0.3024118E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767880E+01 ( 75.318eV) 0.2654002E+01 ( 72.220eV) 0.2594623E+01 ( 70.604eV) 0.2460498E+01 ( 66.954eV) 0.2418594E+01 ( 65.814eV) 0.2321800E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046584E+01 ( 55.691eV) 0.2000249E+01 ( 54.430eV) 0.1729058E+01 ( 47.050eV) 0.1512832E+01 ( 41.167eV) 0.1387681E+01 ( 37.761eV) 0.1207490E+01 ( 32.858eV) 0.1060618E+01 ( 28.861eV) 0.9889798E+00 ( 26.912eV) 0.9376038E+00 ( 25.514eV) 0.7623219E+00 ( 20.744eV) 0.2854192E+00 ( 7.767eV) 0.1755554E+00 ( 4.777eV) 0.7781601E-01 ( 2.117eV) 0.6234633E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1281 == == Optimizing Brillouin Zone Point: 1282 == == Optimizing Brillouin Zone Point: 1283 == == Optimizing Brillouin Zone Point: 1284 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.105506E-03 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.828107E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.704540E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.629401E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1281 pathlength=353.228227 k =< 0.364 0.545 0.909> . =< 0.140 0.725 0.987> orbital energies: 0.3608530E+01 ( 98.194eV) 0.3590252E+01 ( 97.696eV) 0.3500877E+01 ( 95.264eV) 0.3407167E+01 ( 92.714eV) 0.3161270E+01 ( 86.023eV) 0.3071916E+01 ( 83.592eV) 0.2928306E+01 ( 79.684eV) 0.2896517E+01 ( 78.819eV) 0.2658706E+01 ( 72.348eV) 0.2643992E+01 ( 71.947eV) 0.2507803E+01 ( 68.241eV) 0.2445358E+01 ( 66.542eV) 0.2376118E+01 ( 64.658eV) 0.2309318E+01 ( 62.840eV) 0.2184092E+01 ( 59.433eV) 0.2179770E+01 ( 59.315eV) 0.2110432E+01 ( 57.428eV) 0.2024926E+01 ( 55.101eV) 0.1729190E+01 ( 47.054eV) 0.1586114E+01 ( 43.161eV) 0.1369945E+01 ( 37.278eV) 0.1280752E+01 ( 34.851eV) 0.1085873E+01 ( 29.548eV) 0.1065310E+01 ( 28.989eV) 0.8217735E+00 ( 22.362eV) 0.7403250E+00 ( 20.145eV) 0.2591301E+00 ( 7.051eV) 0.1899630E+00 ( 5.169eV) 0.5370580E-01 ( 1.461eV) 0.4040542E-01 ( 1.099eV) Brillouin zone point: 1282 pathlength=353.376306 k =< 0.455 0.545 0.909> . =< 0.279 0.725 0.938> orbital energies: 0.3651273E+01 ( 99.357eV) 0.3588320E+01 ( 97.644eV) 0.3572560E+01 ( 97.215eV) 0.3371325E+01 ( 91.739eV) 0.3192737E+01 ( 86.879eV) 0.3158228E+01 ( 85.940eV) 0.3024500E+01 ( 82.301eV) 0.2938076E+01 ( 79.950eV) 0.2664710E+01 ( 72.511eV) 0.2592694E+01 ( 70.551eV) 0.2437182E+01 ( 66.320eV) 0.2398189E+01 ( 65.259eV) 0.2388260E+01 ( 64.988eV) 0.2329050E+01 ( 63.377eV) 0.2235554E+01 ( 60.833eV) 0.2101338E+01 ( 57.181eV) 0.2079279E+01 ( 56.580eV) 0.1952183E+01 ( 53.122eV) 0.1699339E+01 ( 46.242eV) 0.1672317E+01 ( 45.506eV) 0.1350739E+01 ( 36.756eV) 0.1347805E+01 ( 36.676eV) 0.1112971E+01 ( 30.286eV) 0.1088094E+01 ( 29.609eV) 0.7464869E+00 ( 20.313eV) 0.7152423E+00 ( 19.463eV) 0.2509494E+00 ( 6.829eV) 0.2453236E+00 ( 6.676eV) 0.9129820E-01 ( 2.484eV) -0.1259589E-01 ( -0.343eV) Brillouin zone point: 1283 pathlength=353.524385 k =< 0.545 0.545 0.909> . =< 0.419 0.725 0.888> orbital energies: 0.3737748E+01 ( 101.710eV) 0.3585905E+01 ( 97.578eV) 0.3444530E+01 ( 93.731eV) 0.3325956E+01 ( 90.505eV) 0.3257083E+01 ( 88.630eV) 0.3145354E+01 ( 85.590eV) 0.3051258E+01 ( 83.030eV) 0.2943286E+01 ( 80.092eV) 0.2742803E+01 ( 74.636eV) 0.2628600E+01 ( 71.528eV) 0.2617369E+01 ( 71.223eV) 0.2505733E+01 ( 68.185eV) 0.2289511E+01 ( 62.301eV) 0.2228916E+01 ( 60.652eV) 0.2175462E+01 ( 59.198eV) 0.2102448E+01 ( 57.211eV) 0.2031282E+01 ( 55.274eV) 0.1846872E+01 ( 50.256eV) 0.1764978E+01 ( 48.028eV) 0.1675744E+01 ( 45.600eV) 0.1374697E+01 ( 37.408eV) 0.1337232E+01 ( 36.388eV) 0.1088063E+01 ( 29.608eV) 0.1083646E+01 ( 29.488eV) 0.7561985E+00 ( 20.577eV) 0.6816313E+00 ( 18.548eV) 0.2826468E+00 ( 7.691eV) 0.2540861E+00 ( 6.914eV) 0.1433303E+00 ( 3.900eV) -0.6593155E-01 ( -1.794eV) Brillouin zone point: 1284 pathlength=353.672464 k =< 0.636 0.545 0.909> . =< 0.558 0.725 0.839> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587429E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3023999E+01 ( 82.288eV) 0.3011260E+01 ( 81.941eV) 0.2901503E+01 ( 78.955eV) 0.2853519E+01 ( 77.649eV) 0.2803113E+01 ( 76.277eV) 0.2631861E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347283E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051272E+00 ( 21.909eV) 0.7058417E+00 ( 19.207eV) 0.2885925E+00 ( 7.853eV) 0.2644983E+00 ( 7.197eV) 0.1910695E+00 ( 5.199eV) -0.1058525E+00 ( -2.880eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1285 == == Optimizing Brillouin Zone Point: 1286 == == Optimizing Brillouin Zone Point: 1287 == == Optimizing Brillouin Zone Point: 1288 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.815692E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.932293E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.963535E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.183336E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1285 pathlength=353.820544 k =< 0.727 0.545 0.909> . =< 0.698 0.725 0.790> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481222E+01 ( 94.730eV) 0.3388703E+01 ( 92.212eV) 0.3354540E+01 ( 91.282eV) 0.3101403E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958099E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733367E+01 ( 74.379eV) 0.2712717E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255096E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964794E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700312E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357475E+00 ( 25.463eV) 0.8928300E+00 ( 24.295eV) 0.7510066E+00 ( 20.436eV) 0.3331642E+00 ( 9.066eV) 0.2762734E+00 ( 7.518eV) 0.1847580E+00 ( 5.028eV) -0.1304451E+00 ( -3.550eV) Brillouin zone point: 1286 pathlength=353.968623 k =< 0.818 0.545 0.909> . =< 0.838 0.725 0.740> orbital energies: 0.3589474E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409053E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644142E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249441E+00 ( 25.169eV) 0.8532643E+00 ( 23.219eV) 0.7952148E+00 ( 21.639eV) 0.3834288E+00 ( 10.434eV) 0.3191785E+00 ( 8.685eV) 0.1368760E+00 ( 3.725eV) -0.1390692E+00 ( -3.784eV) Brillouin zone point: 1287 pathlength=354.116702 k =< 0.909 0.545 0.909> . =< 0.977 0.725 0.691> orbital energies: 0.3614647E+01 ( 98.360eV) 0.3571517E+01 ( 97.187eV) 0.3394638E+01 ( 92.374eV) 0.3303941E+01 ( 89.906eV) 0.3300769E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150898E+01 ( 85.741eV) 0.2956151E+01 ( 80.442eV) 0.2870296E+01 ( 78.105eV) 0.2775438E+01 ( 75.524eV) 0.2666777E+01 ( 72.567eV) 0.2652159E+01 ( 72.169eV) 0.2535552E+01 ( 68.996eV) 0.2395659E+01 ( 65.190eV) 0.2238963E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853086E+01 ( 50.425eV) 0.1523982E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357282E+01 ( 36.934eV) 0.1287883E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640045E+00 ( 23.511eV) 0.8255603E+00 ( 22.465eV) 0.8210898E+00 ( 22.343eV) 0.4053746E+00 ( 11.031eV) 0.3603748E+00 ( 9.806eV) 0.9232718E-01 ( 2.512eV) -0.1317528E+00 ( -3.585eV) Brillouin zone point: 1288 pathlength=355.653209 k =< 0.000 0.636 0.909> . =< -0.489 0.846 1.135> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554690E+01 ( 96.729eV) 0.3494345E+01 ( 95.087eV) 0.3426264E+01 ( 93.234eV) 0.3318665E+01 ( 90.306eV) 0.3289328E+01 ( 89.508eV) 0.3164227E+01 ( 86.104eV) 0.3034039E+01 ( 82.561eV) 0.3021372E+01 ( 82.216eV) 0.2863461E+01 ( 77.919eV) 0.2680605E+01 ( 72.944eV) 0.2667168E+01 ( 72.578eV) 0.2428082E+01 ( 66.072eV) 0.2212059E+01 ( 60.194eV) 0.2106491E+01 ( 57.321eV) 0.2080937E+01 ( 56.626eV) 0.2044358E+01 ( 55.630eV) 0.1908379E+01 ( 51.930eV) 0.1487811E+01 ( 40.486eV) 0.1453486E+01 ( 39.552eV) 0.1323530E+01 ( 36.015eV) 0.1291018E+01 ( 35.131eV) 0.1039770E+01 ( 28.294eV) 0.8597635E+00 ( 23.396eV) 0.8552592E+00 ( 23.273eV) 0.7807123E+00 ( 21.244eV) 0.4027477E+00 ( 10.959eV) 0.3850042E+00 ( 10.477eV) 0.1607536E+00 ( 4.374eV) -0.1740889E+00 ( -4.737eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1289 == == Optimizing Brillouin Zone Point: 1290 == == Optimizing Brillouin Zone Point: 1291 == == Optimizing Brillouin Zone Point: 1292 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.177413E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.187560E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.196545E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.103294E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1289 pathlength=355.801288 k =< 0.091 0.636 0.909> . =< -0.349 0.846 1.086> orbital energies: 0.3589476E+01 ( 97.675eV) 0.3562204E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409052E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162950E+01 ( 86.069eV) 0.3043172E+01 ( 82.810eV) 0.2996578E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644139E+01 ( 71.951eV) 0.2604613E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153855E+01 ( 58.610eV) 0.2068585E+01 ( 56.290eV) 0.2022397E+01 ( 55.033eV) 0.1873821E+01 ( 50.990eV) 0.1596771E+01 ( 43.451eV) 0.1455494E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277544E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249458E+00 ( 25.169eV) 0.8532622E+00 ( 23.219eV) 0.7952140E+00 ( 21.639eV) 0.3834230E+00 ( 10.434eV) 0.3191828E+00 ( 8.685eV) 0.1368759E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 1290 pathlength=355.949368 k =< 0.182 0.636 0.909> . =< -0.209 0.846 1.037> orbital energies: 0.3583418E+01 ( 97.511eV) 0.3507685E+01 ( 95.450eV) 0.3424592E+01 ( 93.189eV) 0.3381654E+01 ( 92.020eV) 0.3140974E+01 ( 85.471eV) 0.3006081E+01 ( 81.800eV) 0.2998193E+01 ( 81.586eV) 0.2951957E+01 ( 80.327eV) 0.2839171E+01 ( 77.258eV) 0.2696932E+01 ( 73.388eV) 0.2602922E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542028E+01 ( 69.173eV) 0.2465286E+01 ( 67.084eV) 0.2180854E+01 ( 59.345eV) 0.2093091E+01 ( 56.956eV) 0.2011034E+01 ( 54.723eV) 0.1928811E+01 ( 52.486eV) 0.1694461E+01 ( 46.109eV) 0.1463706E+01 ( 39.830eV) 0.1337726E+01 ( 36.402eV) 0.1214804E+01 ( 33.057eV) 0.1029279E+01 ( 28.008eV) 0.9922791E+00 ( 27.002eV) 0.8635409E+00 ( 23.498eV) 0.8170781E+00 ( 22.234eV) 0.3490104E+00 ( 9.497eV) 0.2317169E+00 ( 6.305eV) 0.1265176E+00 ( 3.443eV) -0.8968522E-01 ( -2.440eV) Brillouin zone point: 1291 pathlength=356.097447 k =< 0.273 0.636 0.909> . =< -0.070 0.846 0.987> orbital energies: 0.3528474E+01 ( 96.015eV) 0.3522805E+01 ( 95.861eV) 0.3396024E+01 ( 92.411eV) 0.3186630E+01 ( 86.713eV) 0.3074251E+01 ( 83.655eV) 0.3028575E+01 ( 82.412eV) 0.2999581E+01 ( 81.623eV) 0.2894858E+01 ( 78.774eV) 0.2800711E+01 ( 76.212eV) 0.2668116E+01 ( 72.604eV) 0.2605020E+01 ( 70.887eV) 0.2528043E+01 ( 68.792eV) 0.2455172E+01 ( 66.809eV) 0.2420408E+01 ( 65.863eV) 0.2214783E+01 ( 60.268eV) 0.2176590E+01 ( 59.228eV) 0.2044970E+01 ( 55.647eV) 0.1965991E+01 ( 53.498eV) 0.1745739E+01 ( 47.504eV) 0.1473683E+01 ( 40.101eV) 0.1366195E+01 ( 37.176eV) 0.1158424E+01 ( 31.523eV) 0.1039022E+01 ( 28.273eV) 0.1023658E+01 ( 27.855eV) 0.9350379E+00 ( 25.444eV) 0.7872016E+00 ( 21.421eV) 0.3123935E+00 ( 8.501eV) 0.1646367E+00 ( 4.480eV) 0.1132938E+00 ( 3.083eV) -0.3024868E-01 ( -0.823eV) Brillouin zone point: 1292 pathlength=356.245526 k =< 0.364 0.636 0.909> . =< 0.070 0.846 0.938> orbital energies: 0.3554159E+01 ( 96.714eV) 0.3482508E+01 ( 94.765eV) 0.3434972E+01 ( 93.471eV) 0.3243408E+01 ( 88.258eV) 0.3084019E+01 ( 83.921eV) 0.3060531E+01 ( 83.282eV) 0.3024117E+01 ( 82.291eV) 0.2832112E+01 ( 77.066eV) 0.2767882E+01 ( 75.319eV) 0.2654002E+01 ( 72.220eV) 0.2594627E+01 ( 70.604eV) 0.2460499E+01 ( 66.954eV) 0.2418592E+01 ( 65.814eV) 0.2321802E+01 ( 63.180eV) 0.2267177E+01 ( 61.694eV) 0.2215564E+01 ( 60.289eV) 0.2046586E+01 ( 55.691eV) 0.2000245E+01 ( 54.430eV) 0.1729059E+01 ( 47.050eV) 0.1512835E+01 ( 41.167eV) 0.1387679E+01 ( 37.761eV) 0.1207491E+01 ( 32.858eV) 0.1060613E+01 ( 28.861eV) 0.9889831E+00 ( 26.912eV) 0.9376040E+00 ( 25.514eV) 0.7623221E+00 ( 20.744eV) 0.2854201E+00 ( 7.767eV) 0.1755545E+00 ( 4.777eV) 0.7781744E-01 ( 2.118eV) 0.6233374E-02 ( 0.170eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1293 == == Optimizing Brillouin Zone Point: 1294 == == Optimizing Brillouin Zone Point: 1295 == == Optimizing Brillouin Zone Point: 1296 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.841642E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.598521E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.800982E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.747934E-04 ( 0.299999E+02) - error(after)= 0.248690E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1293 pathlength=356.393605 k =< 0.455 0.636 0.909> . =< 0.209 0.846 0.888> orbital energies: 0.3617066E+01 ( 98.426eV) 0.3596428E+01 ( 97.865eV) 0.3428706E+01 ( 93.301eV) 0.3315821E+01 ( 90.229eV) 0.3178053E+01 ( 86.480eV) 0.3078973E+01 ( 83.784eV) 0.3018827E+01 ( 82.147eV) 0.2864002E+01 ( 77.934eV) 0.2779755E+01 ( 75.642eV) 0.2714903E+01 ( 73.877eV) 0.2549401E+01 ( 69.373eV) 0.2425683E+01 ( 66.007eV) 0.2414362E+01 ( 65.699eV) 0.2322756E+01 ( 63.206eV) 0.2255773E+01 ( 61.383eV) 0.2141777E+01 ( 58.281eV) 0.2001021E+01 ( 54.451eV) 0.1944727E+01 ( 52.919eV) 0.1716568E+01 ( 46.711eV) 0.1594034E+01 ( 43.376eV) 0.1365503E+01 ( 37.158eV) 0.1284879E+01 ( 34.964eV) 0.1081057E+01 ( 29.417eV) 0.1007656E+01 ( 27.420eV) 0.8416487E+00 ( 22.903eV) 0.7424678E+00 ( 20.204eV) 0.2744067E+00 ( 7.467eV) 0.2176701E+00 ( 5.923eV) 0.1299350E+00 ( 3.536eV) -0.4717980E-01 ( -1.284eV) Brillouin zone point: 1294 pathlength=356.541684 k =< 0.545 0.636 0.909> . =< 0.349 0.846 0.839> orbital energies: 0.3713870E+01 ( 101.060eV) 0.3587429E+01 ( 97.620eV) 0.3462238E+01 ( 94.213eV) 0.3370926E+01 ( 91.728eV) 0.3288442E+01 ( 89.484eV) 0.3024000E+01 ( 82.288eV) 0.3011258E+01 ( 81.941eV) 0.2901504E+01 ( 78.955eV) 0.2853520E+01 ( 77.649eV) 0.2803112E+01 ( 76.277eV) 0.2631862E+01 ( 71.617eV) 0.2621532E+01 ( 71.336eV) 0.2293311E+01 ( 62.405eV) 0.2236643E+01 ( 60.863eV) 0.2205349E+01 ( 60.011eV) 0.2026032E+01 ( 55.132eV) 0.1948995E+01 ( 53.035eV) 0.1870872E+01 ( 50.909eV) 0.1761799E+01 ( 47.941eV) 0.1636410E+01 ( 44.529eV) 0.1347283E+01 ( 36.662eV) 0.1329520E+01 ( 36.178eV) 0.1059827E+01 ( 28.840eV) 0.1013845E+01 ( 27.588eV) 0.8051271E+00 ( 21.909eV) 0.7058418E+00 ( 19.207eV) 0.2885923E+00 ( 7.853eV) 0.2644982E+00 ( 7.197eV) 0.1910698E+00 ( 5.199eV) -0.1058525E+00 ( -2.880eV) Brillouin zone point: 1295 pathlength=356.689763 k =< 0.636 0.636 0.909> . =< 0.489 0.846 0.790> orbital energies: 0.3816570E+01 ( 103.855eV) 0.3560158E+01 ( 96.878eV) 0.3484613E+01 ( 94.822eV) 0.3422380E+01 ( 93.128eV) 0.3332981E+01 ( 90.696eV) 0.3033506E+01 ( 82.547eV) 0.2994738E+01 ( 81.492eV) 0.2988863E+01 ( 81.332eV) 0.2892718E+01 ( 78.715eV) 0.2873471E+01 ( 78.192eV) 0.2810467E+01 ( 76.477eV) 0.2611164E+01 ( 71.054eV) 0.2349510E+01 ( 63.934eV) 0.2213732E+01 ( 60.239eV) 0.2058234E+01 ( 56.008eV) 0.1964839E+01 ( 53.466eV) 0.1958786E+01 ( 53.302eV) 0.1851770E+01 ( 50.390eV) 0.1739056E+01 ( 47.323eV) 0.1633531E+01 ( 44.451eV) 0.1356384E+01 ( 36.909eV) 0.1302586E+01 ( 35.445eV) 0.1002118E+01 ( 27.269eV) 0.1001002E+01 ( 27.239eV) 0.8304285E+00 ( 22.597eV) 0.6834512E+00 ( 18.598eV) 0.3147914E+00 ( 8.566eV) 0.3040179E+00 ( 8.273eV) 0.2393726E+00 ( 6.514eV) -0.1516043E+00 ( -4.125eV) Brillouin zone point: 1296 pathlength=356.837843 k =< 0.727 0.636 0.909> . =< 0.628 0.846 0.740> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551011E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485410E+01 ( 94.844eV) 0.3364989E+01 ( 91.567eV) 0.3201175E+01 ( 87.109eV) 0.3091402E+01 ( 84.122eV) 0.2998008E+01 ( 81.581eV) 0.2947673E+01 ( 80.211eV) 0.2912535E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196460E+01 ( 59.769eV) 0.2053453E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626726E+00 ( 26.196eV) 0.9275293E+00 ( 25.240eV) 0.8926710E+00 ( 24.291eV) 0.7125653E+00 ( 19.390eV) 0.3635956E+00 ( 9.894eV) 0.3051926E+00 ( 8.305eV) 0.2684734E+00 ( 7.306eV) -0.1819210E+00 ( -4.950eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1297 == == Optimizing Brillouin Zone Point: 1298 == == Optimizing Brillouin Zone Point: 1299 == == Optimizing Brillouin Zone Point: 1300 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.850850E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.104444E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.178832E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.183728E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1297 pathlength=356.985922 k =< 0.818 0.636 0.909> . =< 0.768 0.846 0.691> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522547E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154326E+01 ( 85.834eV) 0.3088348E+01 ( 84.039eV) 0.2980025E+01 ( 81.091eV) 0.2965913E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120026E+01 ( 57.689eV) 0.2087986E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275286E+01 ( 34.703eV) 0.9859077E+00 ( 26.828eV) 0.9004622E+00 ( 24.503eV) 0.8574542E+00 ( 23.333eV) 0.7649954E+00 ( 20.817eV) 0.4145590E+00 ( 11.281eV) 0.3311240E+00 ( 9.010eV) 0.2412088E+00 ( 6.564eV) -0.1958923E+00 ( -5.331eV) Brillouin zone point: 1298 pathlength=357.134001 k =< 0.909 0.636 0.909> . =< 0.907 0.846 0.642> orbital energies: 0.3617974E+01 ( 98.451eV) 0.3595770E+01 ( 97.847eV) 0.3502308E+01 ( 95.303eV) 0.3416037E+01 ( 92.956eV) 0.3400940E+01 ( 92.545eV) 0.3273656E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107559E+01 ( 84.562eV) 0.3068938E+01 ( 83.511eV) 0.2942485E+01 ( 80.070eV) 0.2677954E+01 ( 72.871eV) 0.2672847E+01 ( 72.732eV) 0.2332285E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130772E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959081E+01 ( 53.310eV) 0.1531573E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291800E+01 ( 35.152eV) 0.1288309E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480162E+00 ( 23.076eV) 0.8270121E+00 ( 22.504eV) 0.8021192E+00 ( 21.827eV) 0.4322638E+00 ( 11.763eV) 0.3692700E+00 ( 10.048eV) 0.1972955E+00 ( 5.369eV) -0.1932415E+00 ( -5.258eV) Brillouin zone point: 1299 pathlength=358.670508 k =< 0.000 0.727 0.909> . =< -0.558 0.967 1.086> orbital energies: 0.3698495E+01 ( 100.642eV) 0.3655684E+01 ( 99.477eV) 0.3553187E+01 ( 96.688eV) 0.3445200E+01 ( 93.749eV) 0.3390146E+01 ( 92.251eV) 0.3325165E+01 ( 90.483eV) 0.3260463E+01 ( 88.722eV) 0.3176890E+01 ( 86.448eV) 0.3080892E+01 ( 83.836eV) 0.3022062E+01 ( 82.235eV) 0.2734767E+01 ( 74.417eV) 0.2689221E+01 ( 73.178eV) 0.2227257E+01 ( 60.607eV) 0.2177265E+01 ( 59.247eV) 0.2118142E+01 ( 57.638eV) 0.2060605E+01 ( 56.072eV) 0.1974234E+01 ( 53.722eV) 0.1875002E+01 ( 51.022eV) 0.1504997E+01 ( 40.953eV) 0.1428120E+01 ( 38.861eV) 0.1290533E+01 ( 35.117eV) 0.1276508E+01 ( 34.736eV) 0.1017560E+01 ( 27.689eV) 0.8407027E+00 ( 22.877eV) 0.8404829E+00 ( 22.871eV) 0.7519995E+00 ( 20.463eV) 0.4327989E+00 ( 11.777eV) 0.4021479E+00 ( 10.943eV) 0.2712437E+00 ( 7.381eV) -0.2265352E+00 ( -6.164eV) Brillouin zone point: 1300 pathlength=358.818587 k =< 0.091 0.727 0.909> . =< -0.419 0.967 1.037> orbital energies: 0.3691599E+01 ( 100.454eV) 0.3627956E+01 ( 98.722eV) 0.3522549E+01 ( 95.854eV) 0.3458484E+01 ( 94.111eV) 0.3358832E+01 ( 91.399eV) 0.3299921E+01 ( 89.796eV) 0.3154318E+01 ( 85.834eV) 0.3088356E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965912E+01 ( 80.707eV) 0.2685713E+01 ( 73.083eV) 0.2617164E+01 ( 71.217eV) 0.2379696E+01 ( 64.755eV) 0.2165555E+01 ( 58.928eV) 0.2120029E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981966E+01 ( 53.932eV) 0.1845005E+01 ( 50.206eV) 0.1627528E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275288E+01 ( 34.703eV) 0.9859083E+00 ( 26.828eV) 0.9004629E+00 ( 24.503eV) 0.8574540E+00 ( 23.333eV) 0.7649929E+00 ( 20.817eV) 0.4145531E+00 ( 11.281eV) 0.3311288E+00 ( 9.011eV) 0.2412082E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1301 == == Optimizing Brillouin Zone Point: 1302 == == Optimizing Brillouin Zone Point: 1303 == == Optimizing Brillouin Zone Point: 1304 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.199084E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.207459E-03 ( 0.299998E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.124022E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.102967E-03 ( 0.299999E+02) - error(after)= 0.142109E-13 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1301 pathlength=358.966666 k =< 0.182 0.727 0.909> . =< -0.279 0.967 0.987> orbital energies: 0.3632767E+01 ( 98.853eV) 0.3585213E+01 ( 97.559eV) 0.3477383E+01 ( 94.625eV) 0.3462420E+01 ( 94.218eV) 0.3317007E+01 ( 90.261eV) 0.3150913E+01 ( 85.741eV) 0.3028262E+01 ( 82.404eV) 0.2975875E+01 ( 80.978eV) 0.2939437E+01 ( 79.987eV) 0.2805928E+01 ( 76.354eV) 0.2622622E+01 ( 71.366eV) 0.2568892E+01 ( 69.904eV) 0.2528045E+01 ( 68.792eV) 0.2306718E+01 ( 62.769eV) 0.2144092E+01 ( 58.344eV) 0.2062145E+01 ( 56.114eV) 0.2001451E+01 ( 54.463eV) 0.1805127E+01 ( 49.120eV) 0.1754286E+01 ( 47.737eV) 0.1448527E+01 ( 39.417eV) 0.1290150E+01 ( 35.107eV) 0.1280103E+01 ( 34.834eV) 0.9773034E+00 ( 26.594eV) 0.9670309E+00 ( 26.314eV) 0.8447389E+00 ( 22.987eV) 0.8129455E+00 ( 22.122eV) 0.3835559E+00 ( 10.437eV) 0.2479709E+00 ( 6.748eV) 0.2099898E+00 ( 5.714eV) -0.1494854E+00 ( -4.068eV) Brillouin zone point: 1302 pathlength=359.114746 k =< 0.273 0.727 0.909> . =< -0.140 0.967 0.938> orbital energies: 0.3583416E+01 ( 97.510eV) 0.3507686E+01 ( 95.450eV) 0.3424590E+01 ( 93.189eV) 0.3381656E+01 ( 92.020eV) 0.3140971E+01 ( 85.471eV) 0.3006079E+01 ( 81.800eV) 0.2998196E+01 ( 81.586eV) 0.2951961E+01 ( 80.328eV) 0.2839170E+01 ( 77.258eV) 0.2696929E+01 ( 73.388eV) 0.2602924E+01 ( 70.830eV) 0.2570634E+01 ( 69.951eV) 0.2542031E+01 ( 69.173eV) 0.2465290E+01 ( 67.084eV) 0.2180853E+01 ( 59.345eV) 0.2093084E+01 ( 56.956eV) 0.2011037E+01 ( 54.724eV) 0.1928813E+01 ( 52.486eV) 0.1694462E+01 ( 46.109eV) 0.1463707E+01 ( 39.830eV) 0.1337727E+01 ( 36.402eV) 0.1214805E+01 ( 33.057eV) 0.1029280E+01 ( 28.008eV) 0.9922748E+00 ( 27.001eV) 0.8635436E+00 ( 23.498eV) 0.8170769E+00 ( 22.234eV) 0.3490112E+00 ( 9.497eV) 0.2317163E+00 ( 6.305eV) 0.1265177E+00 ( 3.443eV) -0.8968523E-01 ( -2.440eV) Brillouin zone point: 1303 pathlength=359.262825 k =< 0.364 0.727 0.909> . =< 0.000 0.967 0.888> orbital energies: 0.3581077E+01 ( 97.447eV) 0.3467896E+01 ( 94.367eV) 0.3323807E+01 ( 90.446eV) 0.3287763E+01 ( 89.465eV) 0.3130429E+01 ( 85.184eV) 0.3028284E+01 ( 82.404eV) 0.2998328E+01 ( 81.589eV) 0.2841088E+01 ( 77.311eV) 0.2811391E+01 ( 76.502eV) 0.2748937E+01 ( 74.803eV) 0.2597775E+01 ( 70.690eV) 0.2523834E+01 ( 68.678eV) 0.2480987E+01 ( 67.512eV) 0.2451172E+01 ( 66.700eV) 0.2322636E+01 ( 63.203eV) 0.2091620E+01 ( 56.916eV) 0.2056486E+01 ( 55.960eV) 0.1945937E+01 ( 52.952eV) 0.1638827E+01 ( 44.595eV) 0.1476279E+01 ( 40.172eV) 0.1396719E+01 ( 38.007eV) 0.1176193E+01 ( 32.006eV) 0.1051394E+01 ( 28.610eV) 0.1008727E+01 ( 27.449eV) 0.8936546E+00 ( 24.318eV) 0.7933568E+00 ( 21.589eV) 0.3232392E+00 ( 8.796eV) 0.2409974E+00 ( 6.558eV) 0.5429500E-01 ( 1.477eV) -0.3281619E-01 ( -0.893eV) Brillouin zone point: 1304 pathlength=359.410904 k =< 0.455 0.727 0.909> . =< 0.140 0.967 0.839> orbital energies: 0.3568051E+01 ( 97.092eV) 0.3505970E+01 ( 95.403eV) 0.3363497E+01 ( 91.526eV) 0.3297599E+01 ( 89.733eV) 0.3200185E+01 ( 87.082eV) 0.3066418E+01 ( 83.442eV) 0.2988863E+01 ( 81.332eV) 0.2918061E+01 ( 79.405eV) 0.2824973E+01 ( 76.872eV) 0.2684636E+01 ( 73.053eV) 0.2647657E+01 ( 72.047eV) 0.2490608E+01 ( 67.773eV) 0.2470636E+01 ( 67.230eV) 0.2447240E+01 ( 66.593eV) 0.2242283E+01 ( 61.016eV) 0.2114723E+01 ( 57.545eV) 0.2050702E+01 ( 55.803eV) 0.1891911E+01 ( 51.482eV) 0.1635018E+01 ( 44.491eV) 0.1525852E+01 ( 41.521eV) 0.1380497E+01 ( 37.566eV) 0.1238176E+01 ( 33.693eV) 0.1023567E+01 ( 27.853eV) 0.9708518E+00 ( 26.418eV) 0.9080325E+00 ( 24.709eV) 0.7751682E+00 ( 21.094eV) 0.3154691E+00 ( 8.584eV) 0.2588737E+00 ( 7.044eV) 0.9538059E-01 ( 2.595eV) -0.6747153E-01 ( -1.836eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1305 == == Optimizing Brillouin Zone Point: 1306 == == Optimizing Brillouin Zone Point: 1307 == == Optimizing Brillouin Zone Point: 1308 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.755280E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.710541E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.732187E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.898391E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1305 pathlength=359.558983 k =< 0.545 0.727 0.909> . =< 0.279 0.967 0.790> orbital energies: 0.3637354E+01 ( 98.978eV) 0.3533150E+01 ( 96.143eV) 0.3481223E+01 ( 94.730eV) 0.3388702E+01 ( 92.212eV) 0.3354541E+01 ( 91.282eV) 0.3101404E+01 ( 84.394eV) 0.2972854E+01 ( 80.896eV) 0.2958098E+01 ( 80.495eV) 0.2907474E+01 ( 79.117eV) 0.2733367E+01 ( 74.379eV) 0.2712718E+01 ( 73.817eV) 0.2595663E+01 ( 70.632eV) 0.2463497E+01 ( 67.036eV) 0.2255097E+01 ( 61.365eV) 0.2173103E+01 ( 59.134eV) 0.2055320E+01 ( 55.929eV) 0.1964795E+01 ( 53.465eV) 0.1871396E+01 ( 50.924eV) 0.1700313E+01 ( 46.268eV) 0.1536369E+01 ( 41.807eV) 0.1330813E+01 ( 36.214eV) 0.1301333E+01 ( 35.411eV) 0.1004671E+01 ( 27.339eV) 0.9357473E+00 ( 25.463eV) 0.8928299E+00 ( 24.295eV) 0.7510068E+00 ( 20.436eV) 0.3331641E+00 ( 9.066eV) 0.2762736E+00 ( 7.518eV) 0.1847576E+00 ( 5.028eV) -0.1304450E+00 ( -3.550eV) Brillouin zone point: 1306 pathlength=359.707062 k =< 0.636 0.727 0.909> . =< 0.419 0.967 0.740> orbital energies: 0.3755861E+01 ( 102.203eV) 0.3551010E+01 ( 96.629eV) 0.3507895E+01 ( 95.455eV) 0.3485410E+01 ( 94.844eV) 0.3364988E+01 ( 91.567eV) 0.3201152E+01 ( 87.108eV) 0.3091431E+01 ( 84.123eV) 0.2998010E+01 ( 81.581eV) 0.2947671E+01 ( 80.211eV) 0.2912535E+01 ( 79.255eV) 0.2790798E+01 ( 75.942eV) 0.2495614E+01 ( 67.910eV) 0.2482548E+01 ( 67.554eV) 0.2196460E+01 ( 59.769eV) 0.2053454E+01 ( 55.878eV) 0.2008961E+01 ( 54.667eV) 0.1981846E+01 ( 53.929eV) 0.1763778E+01 ( 47.995eV) 0.1751959E+01 ( 47.674eV) 0.1534872E+01 ( 41.766eV) 0.1330672E+01 ( 36.210eV) 0.1283980E+01 ( 34.939eV) 0.9626726E+00 ( 26.196eV) 0.9275291E+00 ( 25.240eV) 0.8926710E+00 ( 24.291eV) 0.7125654E+00 ( 19.390eV) 0.3635953E+00 ( 9.894eV) 0.3051925E+00 ( 8.305eV) 0.2684737E+00 ( 7.306eV) -0.1819210E+00 ( -4.950eV) Brillouin zone point: 1307 pathlength=359.855141 k =< 0.727 0.727 0.909> . =< 0.558 0.967 0.691> orbital energies: 0.3814493E+01 ( 103.798eV) 0.3688535E+01 ( 100.371eV) 0.3649653E+01 ( 99.313eV) 0.3435401E+01 ( 93.483eV) 0.3308807E+01 ( 90.038eV) 0.3271881E+01 ( 89.033eV) 0.3172828E+01 ( 86.338eV) 0.3145612E+01 ( 85.597eV) 0.3083097E+01 ( 83.896eV) 0.2940261E+01 ( 80.009eV) 0.2828740E+01 ( 76.975eV) 0.2563075E+01 ( 69.745eV) 0.2338226E+01 ( 63.627eV) 0.2210003E+01 ( 60.138eV) 0.2077553E+01 ( 56.534eV) 0.2046671E+01 ( 55.693eV) 0.1893560E+01 ( 51.527eV) 0.1774898E+01 ( 48.298eV) 0.1625127E+01 ( 44.222eV) 0.1534867E+01 ( 41.766eV) 0.1317069E+01 ( 35.840eV) 0.1258294E+01 ( 34.240eV) 0.9327536E+00 ( 25.382eV) 0.9026213E+00 ( 24.562eV) 0.9015816E+00 ( 24.533eV) 0.6974326E+00 ( 18.978eV) 0.3878514E+00 ( 10.554eV) 0.3658251E+00 ( 9.955eV) 0.3103607E+00 ( 8.445eV) -0.2180532E+00 ( -5.934eV) Brillouin zone point: 1308 pathlength=360.003221 k =< 0.818 0.727 0.909> . =< 0.698 0.967 0.642> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711249E+01 ( 100.989eV) 0.3684623E+01 ( 100.264eV) 0.3471824E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268963E+01 ( 88.954eV) 0.3183365E+01 ( 86.624eV) 0.3182856E+01 ( 86.611eV) 0.2959544E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087015E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664897E+01 ( 45.305eV) 0.1663687E+01 ( 45.272eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554621E+00 ( 23.278eV) 0.8430185E+00 ( 22.940eV) 0.7280597E+00 ( 19.812eV) 0.4433008E+00 ( 12.063eV) 0.3630819E+00 ( 9.880eV) 0.3372588E+00 ( 9.177eV) -0.2377447E+00 ( -6.469eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1309 == == Optimizing Brillouin Zone Point: 1310 == == Optimizing Brillouin Zone Point: 1311 == == Optimizing Brillouin Zone Point: 1312 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.105526E-03 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.207113E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.189872E-03 ( 0.299998E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.187924E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1309 pathlength=360.151300 k =< 0.909 0.727 0.909> . =< 0.838 0.967 0.592> orbital energies: 0.3827791E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547583E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313713E+01 ( 90.171eV) 0.3299083E+01 ( 89.773eV) 0.3169638E+01 ( 86.251eV) 0.3143042E+01 ( 85.527eV) 0.3063046E+01 ( 83.350eV) 0.2738912E+01 ( 74.530eV) 0.2718676E+01 ( 73.980eV) 0.2203492E+01 ( 59.961eV) 0.2159122E+01 ( 58.753eV) 0.2132968E+01 ( 58.041eV) 0.2092231E+01 ( 56.933eV) 0.1980447E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282136E+01 ( 34.889eV) 0.1279288E+01 ( 34.811eV) 0.1030759E+01 ( 28.049eV) 0.8166489E+00 ( 22.222eV) 0.8134097E+00 ( 22.134eV) 0.7672230E+00 ( 20.877eV) 0.4631510E+00 ( 12.603eV) 0.3903563E+00 ( 10.622eV) 0.3089109E+00 ( 8.406eV) -0.2405892E+00 ( -6.547eV) Brillouin zone point: 1310 pathlength=361.687807 k =< 0.000 0.818 0.909> . =< -0.628 1.088 1.037> orbital energies: 0.3829017E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548354E+01 ( 96.556eV) 0.3531114E+01 ( 96.087eV) 0.3410184E+01 ( 92.797eV) 0.3354844E+01 ( 91.291eV) 0.3334563E+01 ( 90.739eV) 0.3242612E+01 ( 88.237eV) 0.3140537E+01 ( 85.459eV) 0.2987705E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773142E+01 ( 75.462eV) 0.2247583E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185455E+01 ( 59.470eV) 0.2045870E+01 ( 55.671eV) 0.1790802E+01 ( 48.731eV) 0.1694052E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275747E+01 ( 34.715eV) 0.1269361E+01 ( 34.541eV) 0.1013238E+01 ( 27.572eV) 0.8059062E+00 ( 21.930eV) 0.8050095E+00 ( 21.906eV) 0.7165335E+00 ( 19.498eV) 0.4610143E+00 ( 12.545eV) 0.4298662E+00 ( 11.697eV) 0.3806766E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) Brillouin zone point: 1311 pathlength=361.835886 k =< 0.091 0.818 0.909> . =< -0.489 1.088 0.987> orbital energies: 0.3773448E+01 ( 102.682eV) 0.3711250E+01 ( 100.989eV) 0.3684626E+01 ( 100.265eV) 0.3471827E+01 ( 94.474eV) 0.3334194E+01 ( 90.729eV) 0.3308021E+01 ( 90.017eV) 0.3268957E+01 ( 88.954eV) 0.3183374E+01 ( 86.625eV) 0.3182856E+01 ( 86.611eV) 0.2959548E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220720E+01 ( 60.429eV) 0.2198919E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087017E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664899E+01 ( 45.305eV) 0.1663686E+01 ( 45.272eV) 0.1433506E+01 ( 39.008eV) 0.1293698E+01 ( 35.204eV) 0.1255924E+01 ( 34.176eV) 0.9915432E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430186E+00 ( 22.940eV) 0.7280566E+00 ( 19.812eV) 0.4432942E+00 ( 12.063eV) 0.3630828E+00 ( 9.880eV) 0.3372631E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 1312 pathlength=361.983965 k =< 0.182 0.818 0.909> . =< -0.349 1.088 0.938> orbital energies: 0.3691600E+01 ( 100.454eV) 0.3627954E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458479E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299925E+01 ( 89.796eV) 0.3154321E+01 ( 85.834eV) 0.3088351E+01 ( 84.039eV) 0.2980027E+01 ( 81.091eV) 0.2965911E+01 ( 80.707eV) 0.2685715E+01 ( 73.083eV) 0.2617165E+01 ( 71.217eV) 0.2379695E+01 ( 64.755eV) 0.2165548E+01 ( 58.928eV) 0.2120027E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981968E+01 ( 53.933eV) 0.1845005E+01 ( 50.206eV) 0.1627526E+01 ( 44.288eV) 0.1434359E+01 ( 39.031eV) 0.1301945E+01 ( 35.428eV) 0.1275289E+01 ( 34.703eV) 0.9859083E+00 ( 26.828eV) 0.9004624E+00 ( 24.503eV) 0.8574548E+00 ( 23.333eV) 0.7649913E+00 ( 20.817eV) 0.4145536E+00 ( 11.281eV) 0.3311290E+00 ( 9.011eV) 0.2412082E+00 ( 6.564eV) -0.1958921E+00 ( -5.331eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1313 == == Optimizing Brillouin Zone Point: 1314 == == Optimizing Brillouin Zone Point: 1315 == == Optimizing Brillouin Zone Point: 1316 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.202439E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.105989E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.898686E-04 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.909324E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1313 pathlength=362.132044 k =< 0.273 0.818 0.909> . =< -0.209 1.088 0.888> orbital energies: 0.3589470E+01 ( 97.675eV) 0.3562203E+01 ( 96.933eV) 0.3478313E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282025E+01 ( 89.309eV) 0.3162955E+01 ( 86.069eV) 0.3043173E+01 ( 82.810eV) 0.2996582E+01 ( 81.542eV) 0.2911524E+01 ( 79.227eV) 0.2771704E+01 ( 75.422eV) 0.2644142E+01 ( 71.951eV) 0.2604615E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335503E+01 ( 63.553eV) 0.2153853E+01 ( 58.610eV) 0.2068578E+01 ( 56.289eV) 0.2022400E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596772E+01 ( 43.451eV) 0.1455497E+01 ( 39.606eV) 0.1330758E+01 ( 36.212eV) 0.1277545E+01 ( 34.764eV) 0.1020249E+01 ( 27.763eV) 0.9249439E+00 ( 25.169eV) 0.8532655E+00 ( 23.219eV) 0.7952113E+00 ( 21.639eV) 0.3834246E+00 ( 10.434eV) 0.3191819E+00 ( 8.685eV) 0.1368758E+00 ( 3.725eV) -0.1390693E+00 ( -3.784eV) Brillouin zone point: 1314 pathlength=362.280124 k =< 0.364 0.818 0.909> . =< -0.070 1.088 0.839> orbital energies: 0.3599384E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426227E+01 ( 93.233eV) 0.3244287E+01 ( 88.282eV) 0.3178478E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039780E+01 ( 82.717eV) 0.2870531E+01 ( 78.112eV) 0.2825058E+01 ( 76.874eV) 0.2722517E+01 ( 74.084eV) 0.2643975E+01 ( 71.947eV) 0.2597940E+01 ( 70.694eV) 0.2547346E+01 ( 69.317eV) 0.2491641E+01 ( 67.802eV) 0.2337965E+01 ( 63.620eV) 0.2133937E+01 ( 58.068eV) 0.1959544E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549895E+01 ( 42.175eV) 0.1467210E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243147E+01 ( 33.828eV) 0.1069424E+01 ( 29.101eV) 0.9344027E+00 ( 25.427eV) 0.8462996E+00 ( 23.029eV) 0.8075128E+00 ( 21.974eV) 0.3620734E+00 ( 9.853eV) 0.3172403E+00 ( 8.633eV) 0.4676080E-01 ( 1.272eV) -0.7431445E-01 ( -2.022eV) Brillouin zone point: 1315 pathlength=362.428203 k =< 0.455 0.818 0.909> . =< 0.070 1.088 0.790> orbital energies: 0.3599386E+01 ( 97.945eV) 0.3452674E+01 ( 93.953eV) 0.3426226E+01 ( 93.233eV) 0.3244288E+01 ( 88.282eV) 0.3178477E+01 ( 86.491eV) 0.3084744E+01 ( 83.941eV) 0.3039781E+01 ( 82.717eV) 0.2870529E+01 ( 78.112eV) 0.2825055E+01 ( 76.874eV) 0.2722515E+01 ( 74.084eV) 0.2643980E+01 ( 71.947eV) 0.2597936E+01 ( 70.694eV) 0.2547349E+01 ( 69.317eV) 0.2491646E+01 ( 67.802eV) 0.2337960E+01 ( 63.620eV) 0.2133938E+01 ( 58.068eV) 0.1959548E+01 ( 53.322eV) 0.1849210E+01 ( 50.320eV) 0.1549893E+01 ( 42.175eV) 0.1467208E+01 ( 39.925eV) 0.1397270E+01 ( 38.022eV) 0.1243144E+01 ( 33.828eV) 0.1069425E+01 ( 29.101eV) 0.9344030E+00 ( 25.427eV) 0.8462992E+00 ( 23.029eV) 0.8075141E+00 ( 21.974eV) 0.3620760E+00 ( 9.853eV) 0.3172380E+00 ( 8.633eV) 0.4676088E-01 ( 1.272eV) -0.7431429E-01 ( -2.022eV) Brillouin zone point: 1316 pathlength=362.576282 k =< 0.545 0.818 0.909> . =< 0.209 1.088 0.740> orbital energies: 0.3589473E+01 ( 97.675eV) 0.3562206E+01 ( 96.933eV) 0.3478312E+01 ( 94.650eV) 0.3409054E+01 ( 92.766eV) 0.3282026E+01 ( 89.309eV) 0.3162954E+01 ( 86.069eV) 0.3043171E+01 ( 82.810eV) 0.2996575E+01 ( 81.542eV) 0.2911531E+01 ( 79.227eV) 0.2771705E+01 ( 75.423eV) 0.2644142E+01 ( 71.951eV) 0.2604610E+01 ( 70.876eV) 0.2549222E+01 ( 69.368eV) 0.2335506E+01 ( 63.553eV) 0.2153850E+01 ( 58.610eV) 0.2068587E+01 ( 56.290eV) 0.2022398E+01 ( 55.033eV) 0.1873824E+01 ( 50.990eV) 0.1596768E+01 ( 43.451eV) 0.1455495E+01 ( 39.606eV) 0.1330757E+01 ( 36.212eV) 0.1277540E+01 ( 34.764eV) 0.1020250E+01 ( 27.763eV) 0.9249439E+00 ( 25.169eV) 0.8532642E+00 ( 23.219eV) 0.7952146E+00 ( 21.639eV) 0.3834295E+00 ( 10.434eV) 0.3191772E+00 ( 8.685eV) 0.1368762E+00 ( 3.725eV) -0.1390695E+00 ( -3.784eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1317 == == Optimizing Brillouin Zone Point: 1318 == == Optimizing Brillouin Zone Point: 1319 == == Optimizing Brillouin Zone Point: 1320 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.762622E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.829143E-04 ( 0.299999E+02) - error(after)= 0.106581E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.106259E-03 ( 0.299999E+02) - error(after)= 0.177636E-13 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.109869E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1317 pathlength=362.724361 k =< 0.636 0.818 0.909> . =< 0.349 1.088 0.691> orbital energies: 0.3691601E+01 ( 100.454eV) 0.3627955E+01 ( 98.722eV) 0.3522548E+01 ( 95.854eV) 0.3458483E+01 ( 94.111eV) 0.3358836E+01 ( 91.399eV) 0.3299922E+01 ( 89.796eV) 0.3154327E+01 ( 85.834eV) 0.3088347E+01 ( 84.039eV) 0.2980025E+01 ( 81.091eV) 0.2965913E+01 ( 80.707eV) 0.2685714E+01 ( 73.083eV) 0.2617162E+01 ( 71.217eV) 0.2379694E+01 ( 64.755eV) 0.2165560E+01 ( 58.928eV) 0.2120028E+01 ( 57.689eV) 0.2087984E+01 ( 56.817eV) 0.1981967E+01 ( 53.932eV) 0.1845004E+01 ( 50.206eV) 0.1627524E+01 ( 44.288eV) 0.1434358E+01 ( 39.031eV) 0.1301940E+01 ( 35.428eV) 0.1275287E+01 ( 34.703eV) 0.9859077E+00 ( 26.828eV) 0.9004619E+00 ( 24.503eV) 0.8574541E+00 ( 23.333eV) 0.7649957E+00 ( 20.817eV) 0.4145596E+00 ( 11.281eV) 0.3311238E+00 ( 9.010eV) 0.2412084E+00 ( 6.564eV) -0.1958922E+00 ( -5.331eV) Brillouin zone point: 1318 pathlength=362.872440 k =< 0.727 0.818 0.909> . =< 0.489 1.088 0.642> orbital energies: 0.3773449E+01 ( 102.682eV) 0.3711248E+01 ( 100.989eV) 0.3684624E+01 ( 100.265eV) 0.3471824E+01 ( 94.474eV) 0.3334201E+01 ( 90.729eV) 0.3308020E+01 ( 90.017eV) 0.3268963E+01 ( 88.954eV) 0.3183317E+01 ( 86.623eV) 0.3182905E+01 ( 86.612eV) 0.2959544E+01 ( 80.534eV) 0.2781197E+01 ( 75.681eV) 0.2672619E+01 ( 72.726eV) 0.2220730E+01 ( 60.430eV) 0.2198918E+01 ( 59.836eV) 0.2137944E+01 ( 58.177eV) 0.2087014E+01 ( 56.791eV) 0.1924795E+01 ( 52.377eV) 0.1664872E+01 ( 45.304eV) 0.1663712E+01 ( 45.272eV) 0.1433505E+01 ( 39.008eV) 0.1293694E+01 ( 35.203eV) 0.1255922E+01 ( 34.176eV) 0.9915409E+00 ( 26.981eV) 0.8554622E+00 ( 23.278eV) 0.8430184E+00 ( 22.940eV) 0.7280601E+00 ( 19.812eV) 0.4432999E+00 ( 12.063eV) 0.3630821E+00 ( 9.880eV) 0.3372598E+00 ( 9.177eV) -0.2377446E+00 ( -6.469eV) Brillouin zone point: 1319 pathlength=363.020519 k =< 0.818 0.818 0.909> . =< 0.628 1.088 0.592> orbital energies: 0.3829019E+01 ( 104.194eV) 0.3691808E+01 ( 100.460eV) 0.3548349E+01 ( 96.556eV) 0.3531116E+01 ( 96.087eV) 0.3410190E+01 ( 92.797eV) 0.3354864E+01 ( 91.291eV) 0.3334547E+01 ( 90.738eV) 0.3242606E+01 ( 88.237eV) 0.3140531E+01 ( 85.459eV) 0.2987706E+01 ( 81.300eV) 0.2849343E+01 ( 77.535eV) 0.2773146E+01 ( 75.462eV) 0.2247587E+01 ( 61.160eV) 0.2186451E+01 ( 59.497eV) 0.2185442E+01 ( 59.469eV) 0.2045868E+01 ( 55.671eV) 0.1790800E+01 ( 48.731eV) 0.1694051E+01 ( 46.098eV) 0.1535038E+01 ( 41.771eV) 0.1453406E+01 ( 39.550eV) 0.1275746E+01 ( 34.715eV) 0.1269360E+01 ( 34.541eV) 0.1013236E+01 ( 27.572eV) 0.8058992E+00 ( 21.930eV) 0.8050165E+00 ( 21.906eV) 0.7165347E+00 ( 19.498eV) 0.4610164E+00 ( 12.545eV) 0.4298724E+00 ( 11.698eV) 0.3806695E+00 ( 10.359eV) -0.2631971E+00 ( -7.162eV) Brillouin zone point: 1320 pathlength=363.168599 k =< 0.909 0.818 0.909> . =< 0.768 1.088 0.543> orbital energies: 0.3765537E+01 ( 102.466eV) 0.3596773E+01 ( 97.874eV) 0.3596746E+01 ( 97.873eV) 0.3505502E+01 ( 95.390eV) 0.3409474E+01 ( 92.777eV) 0.3399058E+01 ( 92.494eV) 0.3396578E+01 ( 92.426eV) 0.3152287E+01 ( 85.779eV) 0.3130995E+01 ( 85.199eV) 0.3072265E+01 ( 83.601eV) 0.2854751E+01 ( 77.682eV) 0.2818809E+01 ( 76.704eV) 0.2263692E+01 ( 61.599eV) 0.2226082E+01 ( 60.575eV) 0.2200081E+01 ( 59.868eV) 0.1966334E+01 ( 53.507eV) 0.1803818E+01 ( 49.085eV) 0.1611182E+01 ( 43.843eV) 0.1587208E+01 ( 43.190eV) 0.1386340E+01 ( 37.725eV) 0.1321686E+01 ( 35.965eV) 0.1258579E+01 ( 34.248eV) 0.1023016E+01 ( 27.838eV) 0.7814781E+00 ( 21.265eV) 0.7687294E+00 ( 20.918eV) 0.7342964E+00 ( 19.981eV) 0.4873877E+00 ( 13.263eV) 0.4273450E+00 ( 11.629eV) 0.4080529E+00 ( 11.104eV) -0.2717314E+00 ( -7.394eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1321 == == Optimizing Brillouin Zone Point: 1322 == == Optimizing Brillouin Zone Point: 1323 == == Optimizing Brillouin Zone Point: 1324 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.233354E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.214760E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.183163E-03 ( 0.299998E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.203413E-03 ( 0.299998E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed Brillouin zone point: 1321 pathlength=364.705106 k =< 0.000 0.909 0.909> . =< -0.698 1.209 0.987> orbital energies: 0.3592858E+01 ( 97.767eV) 0.3563654E+01 ( 96.973eV) 0.3539186E+01 ( 96.307eV) 0.3539181E+01 ( 96.307eV) 0.3500206E+01 ( 95.246eV) 0.3383712E+01 ( 92.076eV) 0.3383705E+01 ( 92.076eV) 0.3233524E+01 ( 87.989eV) 0.3043124E+01 ( 82.808eV) 0.2968980E+01 ( 80.791eV) 0.2968979E+01 ( 80.791eV) 0.2932122E+01 ( 79.788eV) 0.2276951E+01 ( 61.959eV) 0.2255517E+01 ( 61.376eV) 0.2255504E+01 ( 61.376eV) 0.1907498E+01 ( 51.906eV) 0.1668577E+01 ( 45.405eV) 0.1559467E+01 ( 42.436eV) 0.1559467E+01 ( 42.436eV) 0.1510148E+01 ( 41.094eV) 0.1327221E+01 ( 36.116eV) 0.1244495E+01 ( 33.865eV) 0.1014711E+01 ( 27.612eV) 0.7603801E+00 ( 20.691eV) 0.7603731E+00 ( 20.691eV) 0.7031277E+00 ( 19.133eV) 0.4757971E+00 ( 12.947eV) 0.4627173E+00 ( 12.591eV) 0.4627128E+00 ( 12.591eV) -0.2831298E+00 ( -7.704eV) Brillouin zone point: 1322 pathlength=364.853185 k =< 0.091 0.909 0.909> . =< -0.558 1.209 0.938> orbital energies: 0.3829019E+01 ( 104.194eV) 0.3691809E+01 ( 100.460eV) 0.3548352E+01 ( 96.556eV) 0.3531117E+01 ( 96.087eV) 0.3410173E+01 ( 92.796eV) 0.3354864E+01 ( 91.291eV) 0.3334556E+01 ( 90.739eV) 0.3242605E+01 ( 88.236eV) 0.3140534E+01 ( 85.459eV) 0.2987707E+01 ( 81.300eV) 0.2849344E+01 ( 77.535eV) 0.2773144E+01 ( 75.462eV) 0.2247570E+01 ( 61.160eV) 0.2186440E+01 ( 59.497eV) 0.2185463E+01 ( 59.470eV) 0.2045869E+01 ( 55.671eV) 0.1790807E+01 ( 48.731eV) 0.1694053E+01 ( 46.098eV) 0.1535039E+01 ( 41.771eV) 0.1453407E+01 ( 39.550eV) 0.1275748E+01 ( 34.715eV) 0.1269362E+01 ( 34.541eV) 0.1013239E+01 ( 27.572eV) 0.8059006E+00 ( 21.930eV) 0.8050169E+00 ( 21.906eV) 0.7165309E+00 ( 19.498eV) 0.4610081E+00 ( 12.545eV) 0.4298724E+00 ( 11.698eV) 0.3806766E+00 ( 10.359eV) -0.2631970E+00 ( -7.162eV) Brillouin zone point: 1323 pathlength=365.001264 k =< 0.182 0.909 0.909> . =< -0.419 1.209 0.888> orbital energies: 0.3698493E+01 ( 100.642eV) 0.3655680E+01 ( 99.477eV) 0.3553188E+01 ( 96.688eV) 0.3445202E+01 ( 93.749eV) 0.3390143E+01 ( 92.251eV) 0.3325158E+01 ( 90.483eV) 0.3260477E+01 ( 88.723eV) 0.3176879E+01 ( 86.448eV) 0.3080891E+01 ( 83.836eV) 0.3022066E+01 ( 82.235eV) 0.2734769E+01 ( 74.417eV) 0.2689224E+01 ( 73.178eV) 0.2227256E+01 ( 60.607eV) 0.2177252E+01 ( 59.247eV) 0.2118141E+01 ( 57.638eV) 0.2060612E+01 ( 56.073eV) 0.1974232E+01 ( 53.722eV) 0.1875010E+01 ( 51.022eV) 0.1505000E+01 ( 40.953eV) 0.1428121E+01 ( 38.861eV) 0.1290536E+01 ( 35.118eV) 0.1276509E+01 ( 34.736eV) 0.1017561E+01 ( 27.689eV) 0.8407363E+00 ( 22.878eV) 0.8404519E+00 ( 22.870eV) 0.7519952E+00 ( 20.463eV) 0.4327929E+00 ( 11.777eV) 0.4021540E+00 ( 10.943eV) 0.2712435E+00 ( 7.381eV) -0.2265352E+00 ( -6.164eV) Brillouin zone point: 1324 pathlength=365.149343 k =< 0.273 0.909 0.909> . =< -0.279 1.209 0.839> orbital energies: 0.3615914E+01 ( 98.395eV) 0.3554682E+01 ( 96.729eV) 0.3494346E+01 ( 95.087eV) 0.3426264E+01 ( 93.234eV) 0.3318662E+01 ( 90.306eV) 0.3289329E+01 ( 89.508eV) 0.3164234E+01 ( 86.104eV) 0.3034045E+01 ( 82.561eV) 0.3021364E+01 ( 82.216eV) 0.2863465E+01 ( 77.919eV) 0.2680604E+01 ( 72.944eV) 0.2667179E+01 ( 72.578eV) 0.2428082E+01 ( 66.072eV) 0.2212058E+01 ( 60.194eV) 0.2106494E+01 ( 57.321eV) 0.2080942E+01 ( 56.626eV) 0.2044353E+01 ( 55.630eV) 0.1908381E+01 ( 51.930eV) 0.1487813E+01 ( 40.486eV) 0.1453488E+01 ( 39.552eV) 0.1323531E+01 ( 36.015eV) 0.1291020E+01 ( 35.131eV) 0.1039769E+01 ( 28.294eV) 0.8597594E+00 ( 23.395eV) 0.8552660E+00 ( 23.273eV) 0.7807082E+00 ( 21.244eV) 0.4027419E+00 ( 10.959eV) 0.3850104E+00 ( 10.477eV) 0.1607535E+00 ( 4.374eV) -0.1740889E+00 ( -4.737eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1325 == == Optimizing Brillouin Zone Point: 1326 == == Optimizing Brillouin Zone Point: 1327 == == Optimizing Brillouin Zone Point: 1328 == Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.107634E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.101795E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.984079E-04 ( 0.299999E+02) - error(after)= 0.000000E+00 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.709597E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1325 pathlength=365.297423 k =< 0.364 0.909 0.909> . =< -0.140 1.209 0.790> orbital energies: 0.3622200E+01 ( 98.566eV) 0.3583383E+01 ( 97.510eV) 0.3354175E+01 ( 91.272eV) 0.3274791E+01 ( 89.112eV) 0.3270770E+01 ( 89.003eV) 0.3168273E+01 ( 86.214eV) 0.3148343E+01 ( 85.671eV) 0.2895552E+01 ( 78.793eV) 0.2790183E+01 ( 75.925eV) 0.2764685E+01 ( 75.231eV) 0.2670774E+01 ( 72.676eV) 0.2667011E+01 ( 72.574eV) 0.2567543E+01 ( 69.867eV) 0.2431199E+01 ( 66.157eV) 0.2303671E+01 ( 62.687eV) 0.2165194E+01 ( 58.918eV) 0.1918691E+01 ( 52.211eV) 0.1795459E+01 ( 48.857eV) 0.1490998E+01 ( 40.572eV) 0.1471142E+01 ( 40.032eV) 0.1389090E+01 ( 37.799eV) 0.1289459E+01 ( 35.088eV) 0.1072882E+01 ( 29.195eV) 0.8684460E+00 ( 23.632eV) 0.8518542E+00 ( 23.180eV) 0.7963923E+00 ( 21.671eV) 0.3800006E+00 ( 10.340eV) 0.3784786E+00 ( 10.299eV) 0.6086603E-01 ( 1.656eV) -0.1093575E+00 ( -2.976eV) Brillouin zone point: 1326 pathlength=365.445502 k =< 0.455 0.909 0.909> . =< 0.000 1.209 0.740> orbital energies: 0.3613991E+01 ( 98.342eV) 0.3537890E+01 ( 96.272eV) 0.3356696E+01 ( 91.341eV) 0.3245046E+01 ( 88.303eV) 0.3237600E+01 ( 88.100eV) 0.3180509E+01 ( 86.547eV) 0.3000840E+01 ( 81.658eV) 0.2871390E+01 ( 78.135eV) 0.2737397E+01 ( 74.489eV) 0.2724621E+01 ( 74.141eV) 0.2673088E+01 ( 72.739eV) 0.2665217E+01 ( 72.525eV) 0.2568957E+01 ( 69.905eV) 0.2503284E+01 ( 68.118eV) 0.2440332E+01 ( 66.405eV) 0.2193208E+01 ( 59.681eV) 0.1830485E+01 ( 49.810eV) 0.1817126E+01 ( 49.447eV) 0.1503769E+01 ( 40.920eV) 0.1448649E+01 ( 39.420eV) 0.1415340E+01 ( 38.514eV) 0.1290854E+01 ( 35.126eV) 0.1089609E+01 ( 29.650eV) 0.8697368E+00 ( 23.667eV) 0.8407151E+00 ( 22.877eV) 0.8085850E+00 ( 22.003eV) 0.3871651E+00 ( 10.535eV) 0.3637696E+00 ( 9.899eV) 0.1501059E-01 ( 0.408eV) -0.7241970E-01 ( -1.971eV) Brillouin zone point: 1327 pathlength=365.593581 k =< 0.545 0.909 0.909> . =< 0.140 1.209 0.691> orbital energies: 0.3614645E+01 ( 98.360eV) 0.3571516E+01 ( 97.187eV) 0.3394639E+01 ( 92.374eV) 0.3303941E+01 ( 89.906eV) 0.3300769E+01 ( 89.819eV) 0.3194436E+01 ( 86.926eV) 0.3150898E+01 ( 85.741eV) 0.2956151E+01 ( 80.442eV) 0.2870296E+01 ( 78.105eV) 0.2775439E+01 ( 75.524eV) 0.2666777E+01 ( 72.567eV) 0.2652159E+01 ( 72.169eV) 0.2535553E+01 ( 68.996eV) 0.2395659E+01 ( 65.190eV) 0.2238963E+01 ( 60.926eV) 0.2119111E+01 ( 57.664eV) 0.1940236E+01 ( 52.797eV) 0.1853086E+01 ( 50.425eV) 0.1523982E+01 ( 41.470eV) 0.1422448E+01 ( 38.707eV) 0.1357282E+01 ( 36.934eV) 0.1287883E+01 ( 35.045eV) 0.1076818E+01 ( 29.302eV) 0.8640044E+00 ( 23.511eV) 0.8255603E+00 ( 22.465eV) 0.8210896E+00 ( 22.343eV) 0.4053744E+00 ( 11.031eV) 0.3603748E+00 ( 9.806eV) 0.9232742E-01 ( 2.512eV) -0.1317529E+00 ( -3.585eV) Brillouin zone point: 1328 pathlength=365.741660 k =< 0.636 0.909 0.909> . =< 0.279 1.209 0.642> orbital energies: 0.3617974E+01 ( 98.451eV) 0.3595770E+01 ( 97.847eV) 0.3502308E+01 ( 95.303eV) 0.3416037E+01 ( 92.956eV) 0.3400940E+01 ( 92.545eV) 0.3273656E+01 ( 89.081eV) 0.3152100E+01 ( 85.774eV) 0.3107558E+01 ( 84.562eV) 0.3068938E+01 ( 83.511eV) 0.2942485E+01 ( 80.070eV) 0.2677954E+01 ( 72.871eV) 0.2672846E+01 ( 72.732eV) 0.2332285E+01 ( 63.465eV) 0.2184926E+01 ( 59.455eV) 0.2130773E+01 ( 57.982eV) 0.2082020E+01 ( 56.655eV) 0.1973655E+01 ( 53.706eV) 0.1959081E+01 ( 53.310eV) 0.1531573E+01 ( 41.677eV) 0.1397536E+01 ( 38.029eV) 0.1291800E+01 ( 35.152eV) 0.1288309E+01 ( 35.057eV) 0.1049251E+01 ( 28.552eV) 0.8480161E+00 ( 23.076eV) 0.8270119E+00 ( 22.504eV) 0.8021192E+00 ( 21.827eV) 0.4322640E+00 ( 11.763eV) 0.3692700E+00 ( 10.048eV) 0.1972957E+00 ( 5.369eV) -0.1932412E+00 ( -5.258eV) output psi filename:./perm7/diamondfcc.bmovecs == Optimizing Brillouin Zone Point: 1329 == == Optimizing Brillouin Zone Point: 1330 == == Optimizing Brillouin Zone Point: 1331 == Possible Error?: for 1d decomposition the number of columns (np_k processors) must be in the range ( 1 ...nz= 3 ) Brillioun Zone Points do not match! NB = 4 not equal 3 pseudopotential is not correctly formatted---bad brillioun zone: C.cpp Generated formatted_filename: ./perm7/C.cpp input psi filename:./perm7/diamondfcc.bmovecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.856090E-04 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.111437E-03 ( 0.299999E+02) - error(after)= 0.355271E-14 ( 0.300000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.114963E-03 ( 0.299999E+02) - error(after)= 0.710543E-14 ( 0.300000E+02) - 10 steepest descent iterations performed - 10 steepest descent iterations performed Brillouin zone point: 1329 pathlength=365.889739 k =< 0.727 0.909 0.909> . =< 0.419 1.209 0.592> orbital energies: 0.3827791E+01 ( 104.160eV) 0.3621781E+01 ( 98.554eV) 0.3564213E+01 ( 96.988eV) 0.3547584E+01 ( 96.535eV) 0.3352255E+01 ( 91.220eV) 0.3313713E+01 ( 90.171eV) 0.3299083E+01 ( 89.773eV) 0.3169638E+01 ( 86.251eV) 0.3143042E+01 ( 85.527eV) 0.3063046E+01 ( 83.350eV) 0.2738916E+01 ( 74.530eV) 0.2718672E+01 ( 73.979eV) 0.2203492E+01 ( 59.961eV) 0.2159121E+01 ( 58.753eV) 0.2132967E+01 ( 58.041eV) 0.2092230E+01 ( 56.933eV) 0.1980448E+01 ( 53.891eV) 0.1771438E+01 ( 48.204eV) 0.1552585E+01 ( 42.248eV) 0.1370795E+01 ( 37.302eV) 0.1282137E+01 ( 34.889eV) 0.1279287E+01 ( 34.811eV) 0.1030759E+01 ( 28.049eV) 0.8166487E+00 ( 22.222eV) 0.8134096E+00 ( 22.134eV) 0.7672230E+00 ( 20.877eV) 0.4631515E+00 ( 12.603eV) 0.3903556E+00 ( 10.622eV) 0.3089108E+00 ( 8.406eV) -0.2405893E+00 ( -6.547eV) Brillouin zone point: 1330 pathlength=366.037818 k =< 0.818 0.909 0.909> . =< 0.558 1.209 0.543> orbital energies: 0.3765537E+01 ( 102.466eV) 0.3596861E+01 ( 97.876eV) 0.3596658E+01 ( 97.871eV) 0.3505503E+01 ( 95.390eV) 0.3409475E+01 ( 92.777eV) 0.3399068E+01 ( 92.494eV) 0.3396568E+01 ( 92.426eV) 0.3152287E+01 ( 85.779eV) 0.3130995E+01 ( 85.199eV) 0.3072266E+01 ( 83.601eV) 0.2854749E+01 ( 77.682eV) 0.2818812E+01 ( 76.704eV) 0.2263692E+01 ( 61.599eV) 0.2226081E+01 ( 60.575eV) 0.2200081E+01 ( 59.868eV) 0.1966334E+01 ( 53.507eV) 0.1803818E+01 ( 49.085eV) 0.1611180E+01 ( 43.843eV) 0.1587209E+01 ( 43.190eV) 0.1386341E+01 ( 37.725eV) 0.1321686E+01 ( 35.965eV) 0.1258579E+01 ( 34.248eV) 0.1023016E+01 ( 27.838eV) 0.7814791E+00 ( 21.265eV) 0.7687299E+00 ( 20.918eV) 0.7342946E+00 ( 19.981eV) 0.4873880E+00 ( 13.263eV) 0.4273452E+00 ( 11.629eV) 0.4080522E+00 ( 11.104eV) -0.2717314E+00 ( -7.394eV) Brillouin zone point: 1331 pathlength=366.185898 k =< 0.909 0.909 0.909> . =< 0.698 1.209 0.494> orbital energies: 0.3614442E+01 ( 98.355eV) 0.3569968E+01 ( 97.145eV) 0.3569968E+01 ( 97.145eV) 0.3481516E+01 ( 94.738eV) 0.3460293E+01 ( 94.160eV) 0.3460292E+01 ( 94.160eV) 0.3295292E+01 ( 89.670eV) 0.3126077E+01 ( 85.066eV) 0.3126077E+01 ( 85.066eV) 0.3092244E+01 ( 84.145eV) 0.2930111E+01 ( 79.733eV) 0.2930110E+01 ( 79.733eV) 0.2277487E+01 ( 61.974eV) 0.2277487E+01 ( 61.974eV) 0.2259327E+01 ( 61.480eV) 0.1866157E+01 ( 50.781eV) 0.1654409E+01 ( 45.019eV) 0.1654409E+01 ( 45.019eV) 0.1502129E+01 ( 40.875eV) 0.1408778E+01 ( 38.335eV) 0.1408777E+01 ( 38.335eV) 0.1239035E+01 ( 33.716eV) 0.1017856E+01 ( 27.697eV) 0.7424124E+00 ( 20.202eV) 0.7297915E+00 ( 19.859eV) 0.7297909E+00 ( 19.859eV) 0.4878623E+00 ( 13.276eV) 0.4878620E+00 ( 13.276eV) 0.4494160E+00 ( 12.229eV) -0.2859871E+00 ( -7.782eV) output psi filename:./perm7/diamondfcc.bmovecs ----------------- cputime in seconds prologue : 3.67104601860046 main loop : 1396.04854583740 epilogue : 2.37908601760864 total : 1402.09867787361 ------------------------------- Time spent doing: FFTs : 548.561303750095 dot products : 76.7965712688424 geodesic : 0.000000000000000E+000 exchange correlation : 6.787061691284180E-003 local pseudopotentials : 2.470016479492188E-004 non-local pseudopotentials : 148.522351741791 hartree potentials : 3.565883636474609E-002 structure factors : 8.18442013379490 masking and packing : 98.6001370790818 >>> JOB COMPLETED AT Sat Sep 11 19:18:34 2010 <<< Task times cpu: 1205.3s wall: 1402.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 0 bytes ACKNOWLEDGEMENT --------------- Please use the following acknowledgement where appropriate for results obtained with NWChem: High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. CITATION -------- Please use the following citation when publishing results obtained with NWChem: E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. Total times cpu: 1215.0s wall: 1416.5s 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