Program PWSCF v.5.1.1 starts on 18Jul2015 at 1: 1:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 108 30 3980 3980 585 Max 109 109 31 3983 3983 587 Sum 3475 3475 971 127389 127389 18741 bravais-lattice index = 14 lattice parameter (alat) = 15.9027 a.u. unit-cell volume = 2377.8167 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 216.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.902691 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.601689 celldm(5)= 0.601689 celldm(6)= 0.601689 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.601689 0.798730 0.000000 ) a(3) = ( 0.601689 0.300050 0.740230 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.753307 -0.507490 ) b(2) = ( 0.000000 1.251987 -0.507490 ) b(3) = ( 0.000000 0.000000 1.350932 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3377331), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6754662), wk = 0.0156250 k( 4) = ( 0.0000000 0.3129968 -0.1268725), wk = 0.0312500 k( 5) = ( 0.0000000 0.3129968 0.2108605), wk = 0.0312500 k( 6) = ( 0.0000000 0.3129968 -0.8023387), wk = 0.0312500 k( 7) = ( 0.0000000 0.3129968 -0.4646056), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6259936 0.2537451), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6259936 0.5914781), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6259936 -0.4217211), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1883268 -0.1268725), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1883268 0.2108605), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1883268 -0.8023387), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1883268 -0.4646056), wk = 0.0312500 k( 15) = ( 0.2500000 0.1246700 -0.2537451), wk = 0.0312500 k( 16) = ( 0.2500000 0.1246700 0.0839880), wk = 0.0312500 k( 17) = ( 0.2500000 0.1246700 -0.9292112), wk = 0.0312500 k( 18) = ( 0.2500000 0.1246700 -0.5914781), wk = 0.0312500 k( 19) = ( 0.2500000 -0.8143204 0.1268725), wk = 0.0312500 k( 20) = ( 0.2500000 -0.8143204 0.4646056), wk = 0.0312500 k( 21) = ( 0.2500000 -0.8143204 -0.5485936), wk = 0.0312500 k( 22) = ( 0.2500000 -0.8143204 -0.2108605), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5013236 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.5013236 0.3377331), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5013236 -0.6754662), wk = 0.0312500 k( 26) = ( 0.2500000 -0.5013236 -0.3377331), wk = 0.0312500 k( 27) = ( -0.5000000 0.3766536 0.2537451), wk = 0.0156250 k( 28) = ( -0.5000000 0.3766536 0.5914781), wk = 0.0312500 k( 29) = ( -0.5000000 0.3766536 -0.4217211), wk = 0.0156250 k( 30) = ( -0.5000000 0.6896504 0.1268725), wk = 0.0312500 k( 31) = ( -0.5000000 0.6896504 0.4646056), wk = 0.0312500 k( 32) = ( -0.5000000 0.6896504 -0.5485936), wk = 0.0312500 k( 33) = ( -0.5000000 0.6896504 -0.2108605), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2493399 0.5074901), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2493399 0.8452232), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2493399 -0.1679760), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 127389 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 1026, 62) NL pseudopotentials 1.00 Mb ( 513, 128) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 3980) G-vector shells 0.02 Mb ( 3041) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.88 Mb ( 1026, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.24 Mb ( 128, 2, 62) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 51.99780, renormalised to 52.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.1 secs total energy = -160.40816596 Ry Harris-Foulkes estimate = -160.55303253 Ry estimated scf accuracy < 0.34586006 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.3 secs total energy = -160.46771582 Ry Harris-Foulkes estimate = -160.47693492 Ry estimated scf accuracy < 0.03523724 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-05, avg # of iterations = 2.4 total cpu time spent up to now is 73.5 secs total energy = -160.46738043 Ry Harris-Foulkes estimate = -160.47002151 Ry estimated scf accuracy < 0.00989272 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 3.4 total cpu time spent up to now is 93.6 secs total energy = -160.46877943 Ry Harris-Foulkes estimate = -160.46915454 Ry estimated scf accuracy < 0.00145338 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 4.9 total cpu time spent up to now is 115.9 secs total energy = -160.46878342 Ry Harris-Foulkes estimate = -160.46939021 Ry estimated scf accuracy < 0.00114288 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 2.0 total cpu time spent up to now is 135.0 secs total energy = -160.46906896 Ry Harris-Foulkes estimate = -160.46924966 Ry estimated scf accuracy < 0.00036189 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 153.4 secs total energy = -160.46915220 Ry Harris-Foulkes estimate = -160.46915477 Ry estimated scf accuracy < 0.00000795 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 171.3 secs total energy = -160.46915304 Ry Harris-Foulkes estimate = -160.46915337 Ry estimated scf accuracy < 0.00000104 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 189.4 secs total energy = -160.46915321 Ry Harris-Foulkes estimate = -160.46915321 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.48E-11, avg # of iterations = 2.2 total cpu time spent up to now is 209.1 secs total energy = -160.46915322 Ry Harris-Foulkes estimate = -160.46915322 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 227.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15919 PWs) bands (ev): -10.5254 -10.5254 -9.2262 -9.2262 -9.1060 -9.1060 -9.0801 -9.0801 -8.9900 -8.9900 -8.9824 -8.9824 -7.8615 -7.8615 -6.4603 -6.4603 -1.5542 -1.5542 -1.2293 -1.2293 -1.1388 -1.1388 -0.7699 -0.7699 -0.5808 -0.5808 -0.0443 -0.0443 0.2572 0.2572 1.1207 1.1207 1.1998 1.1998 1.2736 1.2736 1.3028 1.3028 1.4532 1.4532 1.4699 1.4699 1.9852 1.9852 2.0198 2.0198 2.1401 2.1401 2.1522 2.1522 2.2365 2.2365 3.8524 3.8524 4.9395 4.9395 5.3182 5.3182 5.6343 5.6343 6.0752 6.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 15958 PWs) bands (ev): -10.4000 -10.4000 -9.4216 -9.4216 -9.1903 -9.1903 -9.1293 -9.1293 -9.0104 -9.0104 -8.9882 -8.9882 -7.5356 -7.5356 -6.5419 -6.5419 -1.5304 -1.5304 -1.2320 -1.2320 -1.0389 -1.0389 -0.7854 -0.7854 -0.3798 -0.3798 0.0003 0.0003 0.4829 0.4829 0.8151 0.8151 0.9457 0.9457 1.1162 1.1162 1.2921 1.2921 1.3942 1.3942 1.5771 1.5771 1.7911 1.7911 1.8690 1.8690 2.0489 2.0489 2.1848 2.1848 2.3832 2.3832 4.0994 4.0994 4.8257 4.8257 5.5452 5.5452 5.7049 5.7049 6.0697 6.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6755 ( 15938 PWs) bands (ev): -10.1666 -10.1666 -9.7966 -9.7966 -9.1752 -9.1752 -9.1195 -9.1195 -9.0342 -9.0342 -9.0219 -9.0219 -7.1839 -7.1839 -6.7047 -6.7047 -1.5777 -1.5777 -1.0554 -1.0554 -0.8555 -0.8555 -0.8287 -0.8287 -0.4322 -0.4322 0.1073 0.1073 0.4481 0.4481 0.6485 0.6485 1.0513 1.0513 1.1002 1.1002 1.2284 1.2284 1.3038 1.3038 1.6193 1.6193 1.6615 1.6615 1.8590 1.8590 1.9452 1.9452 2.1085 2.1085 2.2581 2.2581 4.3898 4.3898 4.6619 4.6619 5.7856 5.7856 5.8372 5.8372 6.0635 6.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3130-0.1269 ( 15958 PWs) bands (ev): -10.4000 -10.4000 -9.4216 -9.4216 -9.1903 -9.1903 -9.1293 -9.1293 -9.0104 -9.0104 -8.9882 -8.9882 -7.5356 -7.5356 -6.5419 -6.5419 -1.5304 -1.5304 -1.2320 -1.2320 -1.0389 -1.0389 -0.7854 -0.7854 -0.3798 -0.3798 0.0003 0.0003 0.4829 0.4829 0.8151 0.8151 0.9457 0.9457 1.1162 1.1162 1.2921 1.2921 1.3942 1.3942 1.5771 1.5771 1.7911 1.7911 1.8690 1.8690 2.0489 2.0489 2.1848 2.1848 2.3832 2.3832 4.0994 4.0994 4.8257 4.8257 5.5452 5.5452 5.7049 5.7049 6.0697 6.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3130 0.2109 ( 15930 PWs) bands (ev): -10.3907 -10.3907 -9.4065 -9.4065 -9.2108 -9.2108 -9.1518 -9.1518 -9.0107 -9.0107 -8.9865 -8.9865 -7.5292 -7.5292 -6.5234 -6.5234 -1.4804 -1.4804 -1.2265 -1.2265 -1.0427 -1.0427 -0.7746 -0.7746 -0.3666 -0.3666 -0.0543 -0.0543 0.5125 0.5125 0.7846 0.7846 0.9733 0.9733 1.0687 1.0687 1.2153 1.2153 1.4171 1.4171 1.5375 1.5375 1.7646 1.7646 1.8742 1.8742 2.0587 2.0587 2.1589 2.1589 2.3881 2.3881 4.0992 4.0992 4.8458 4.8458 5.5737 5.5737 5.7223 5.7223 6.1355 6.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3130-0.8023 ( 15937 PWs) bands (ev): -10.1649 -10.1649 -9.7558 -9.7558 -9.2419 -9.2419 -9.1378 -9.1378 -9.0661 -9.0661 -8.9712 -8.9712 -7.1500 -7.1500 -6.7080 -6.7080 -1.4201 -1.4201 -1.2646 -1.2646 -0.8957 -0.8957 -0.7011 -0.7011 -0.3422 -0.3422 0.0332 0.0332 0.4092 0.4092 0.6863 0.6863 0.8506 0.8506 1.1161 1.1161 1.2100 1.2100 1.3973 1.3973 1.5672 1.5672 1.7301 1.7301 1.8149 1.8149 1.9610 1.9610 2.1278 2.1278 2.2108 2.2108 4.4246 4.4246 4.5977 4.5977 5.7480 5.7480 5.9014 5.9014 6.1182 6.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3130-0.4646 ( 15935 PWs) bands (ev): -10.1839 -10.1839 -9.7481 -9.7481 -9.2315 -9.2315 -9.1109 -9.1109 -9.0676 -9.0676 -8.9795 -8.9795 -7.1530 -7.1530 -6.7293 -6.7293 -1.4099 -1.4099 -1.2508 -1.2508 -0.9786 -0.9786 -0.6956 -0.6956 -0.4014 -0.4014 0.0263 0.0263 0.4508 0.4508 0.7020 0.7020 0.9741 0.9741 1.0792 1.0792 1.2548 1.2548 1.3914 1.3914 1.4943 1.4943 1.7301 1.7301 1.8636 1.8636 1.9936 1.9936 2.1899 2.1899 2.2603 2.2603 4.2830 4.2830 4.6638 4.6638 5.6289 5.6289 5.9099 5.9099 6.0480 6.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6260 0.2537 ( 15938 PWs) bands (ev): -10.1666 -10.1666 -9.7966 -9.7966 -9.1752 -9.1752 -9.1195 -9.1195 -9.0342 -9.0342 -9.0219 -9.0219 -7.1839 -7.1839 -6.7047 -6.7047 -1.5777 -1.5777 -1.0554 -1.0554 -0.8555 -0.8555 -0.8287 -0.8287 -0.4322 -0.4322 0.1073 0.1073 0.4481 0.4481 0.6485 0.6485 1.0513 1.0513 1.1002 1.1002 1.2284 1.2284 1.3038 1.3038 1.6193 1.6193 1.6615 1.6615 1.8590 1.8590 1.9452 1.9452 2.1085 2.1085 2.2581 2.2581 4.3898 4.3898 4.6619 4.6619 5.7856 5.7856 5.8372 5.8373 6.0635 6.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6260 0.5915 ( 15937 PWs) bands (ev): -10.1629 -10.1629 -9.7612 -9.7612 -9.2354 -9.2354 -9.1552 -9.1552 -9.0547 -9.0547 -8.9653 -8.9653 -7.1628 -7.1628 -6.6987 -6.6987 -1.3581 -1.3581 -1.2047 -1.2047 -0.9976 -0.9976 -0.7371 -0.7371 -0.3905 -0.3905 0.0544 0.0544 0.3743 0.3743 0.6614 0.6614 0.9881 0.9881 1.0977 1.0977 1.2548 1.2548 1.3197 1.3197 1.5422 1.5422 1.7231 1.7231 1.8073 1.8073 2.0164 2.0164 2.1543 2.1543 2.2423 2.2423 4.2887 4.2887 4.6758 4.6758 5.6350 5.6350 5.9426 5.9426 6.0592 6.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6260-0.4217 ( 15906 PWs) bands (ev): -10.1428 -10.1428 -9.7767 -9.7767 -9.2129 -9.2129 -9.1655 -9.1655 -9.0613 -9.0613 -8.9943 -8.9943 -7.1573 -7.1573 -6.6772 -6.6772 -1.4282 -1.4282 -1.0372 -1.0372 -0.9287 -0.9287 -0.7466 -0.7466 -0.4594 -0.4594 0.0294 0.0294 0.4378 0.4378 0.5015 0.5015 0.9848 0.9848 1.0285 1.0285 1.2640 1.2640 1.2957 1.2957 1.5767 1.5767 1.6405 1.6405 1.8750 1.8750 1.9179 1.9179 2.2262 2.2262 2.2437 2.2437 4.3391 4.3391 4.5832 4.5832 5.8418 5.8418 5.8663 5.8664 6.2300 6.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1883-0.1269 ( 15958 PWs) bands (ev): -10.4000 -10.4000 -9.4216 -9.4216 -9.1903 -9.1903 -9.1293 -9.1293 -9.0104 -9.0104 -8.9882 -8.9882 -7.5356 -7.5356 -6.5419 -6.5419 -1.5304 -1.5304 -1.2320 -1.2320 -1.0389 -1.0389 -0.7854 -0.7854 -0.3798 -0.3798 0.0003 0.0003 0.4829 0.4829 0.8151 0.8151 0.9457 0.9457 1.1162 1.1162 1.2921 1.2921 1.3942 1.3942 1.5771 1.5771 1.7911 1.7911 1.8690 1.8690 2.0489 2.0489 2.1848 2.1848 2.3832 2.3832 4.0994 4.0994 4.8257 4.8257 5.5452 5.5452 5.7049 5.7049 6.0697 6.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1883 0.2109 ( 15930 PWs) bands (ev): -10.3907 -10.3907 -9.4065 -9.4065 -9.2108 -9.2108 -9.1518 -9.1518 -9.0107 -9.0107 -8.9865 -8.9865 -7.5292 -7.5292 -6.5234 -6.5234 -1.4804 -1.4804 -1.2265 -1.2265 -1.0427 -1.0427 -0.7746 -0.7746 -0.3666 -0.3666 -0.0543 -0.0543 0.5125 0.5125 0.7846 0.7846 0.9733 0.9733 1.0687 1.0687 1.2153 1.2153 1.4171 1.4171 1.5375 1.5375 1.7646 1.7646 1.8742 1.8742 2.0587 2.0587 2.1589 2.1589 2.3881 2.3881 4.0992 4.0992 4.8458 4.8458 5.5737 5.5737 5.7223 5.7223 6.1355 6.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1883-0.8023 ( 15937 PWs) bands (ev): -10.1629 -10.1629 -9.7612 -9.7612 -9.2354 -9.2354 -9.1552 -9.1552 -9.0547 -9.0547 -8.9653 -8.9653 -7.1628 -7.1628 -6.6987 -6.6987 -1.3581 -1.3581 -1.2047 -1.2047 -0.9976 -0.9976 -0.7371 -0.7371 -0.3905 -0.3905 0.0544 0.0544 0.3743 0.3743 0.6614 0.6614 0.9881 0.9881 1.0977 1.0977 1.2548 1.2548 1.3197 1.3197 1.5422 1.5422 1.7231 1.7231 1.8073 1.8073 2.0164 2.0164 2.1543 2.1543 2.2423 2.2423 4.2887 4.2887 4.6758 4.6758 5.6350 5.6350 5.9426 5.9426 6.0592 6.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1883-0.4646 ( 15935 PWs) bands (ev): -10.1839 -10.1839 -9.7481 -9.7481 -9.2315 -9.2315 -9.1109 -9.1109 -9.0676 -9.0676 -8.9795 -8.9795 -7.1530 -7.1530 -6.7293 -6.7293 -1.4099 -1.4099 -1.2508 -1.2508 -0.9786 -0.9786 -0.6956 -0.6956 -0.4014 -0.4014 0.0263 0.0263 0.4508 0.4508 0.7020 0.7020 0.9741 0.9741 1.0792 1.0792 1.2548 1.2548 1.3914 1.3914 1.4943 1.4943 1.7301 1.7301 1.8636 1.8636 1.9936 1.9936 2.1899 2.1899 2.2603 2.2603 4.2830 4.2830 4.6638 4.6638 5.6289 5.6289 5.9099 5.9099 6.0480 6.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247-0.2537 ( 15930 PWs) bands (ev): -10.3907 -10.3907 -9.4065 -9.4065 -9.2108 -9.2108 -9.1518 -9.1518 -9.0107 -9.0107 -8.9865 -8.9865 -7.5292 -7.5292 -6.5234 -6.5234 -1.4804 -1.4804 -1.2265 -1.2265 -1.0427 -1.0427 -0.7746 -0.7746 -0.3666 -0.3666 -0.0543 -0.0543 0.5125 0.5125 0.7846 0.7846 0.9733 0.9733 1.0687 1.0687 1.2153 1.2153 1.4171 1.4171 1.5375 1.5375 1.7646 1.7646 1.8742 1.8742 2.0587 2.0587 2.1589 2.1589 2.3881 2.3881 4.0992 4.0992 4.8458 4.8458 5.5737 5.5737 5.7223 5.7223 6.1355 6.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247 0.0840 ( 15977 PWs) bands (ev): -10.4990 -10.4990 -9.2877 -9.2877 -9.1109 -9.1109 -9.0851 -9.0851 -8.9858 -8.9858 -8.9780 -8.9780 -7.8623 -7.8623 -6.3990 -6.3990 -1.5261 -1.5261 -1.1913 -1.1913 -1.1033 -1.1033 -0.7415 -0.7415 -0.5106 -0.5106 -0.0777 -0.0777 0.4227 0.4227 0.9253 0.9253 0.9381 0.9381 1.2070 1.2070 1.3198 1.3198 1.3399 1.3399 1.4969 1.4969 1.7706 1.7706 2.0086 2.0086 2.1283 2.1283 2.1781 2.1781 2.3150 2.3150 3.8622 3.8622 5.0825 5.0825 5.3016 5.3016 5.6099 5.6099 6.3219 6.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247-0.9292 ( 15949 PWs) bands (ev): -10.3655 -10.3655 -9.4364 -9.4364 -9.2619 -9.2619 -9.1419 -9.1419 -9.0021 -9.0021 -8.9696 -8.9696 -7.5381 -7.5381 -6.4776 -6.4776 -1.5055 -1.5055 -1.1900 -1.1900 -1.0236 -1.0236 -0.7184 -0.7184 -0.3148 -0.3148 0.0491 0.0491 0.4668 0.4668 0.7458 0.7458 0.8594 0.8594 1.0023 1.0023 1.2490 1.2490 1.3793 1.3793 1.5133 1.5133 1.6906 1.6906 1.8503 1.8503 1.9829 1.9829 2.0847 2.0847 2.3321 2.3321 4.1999 4.1999 4.9458 4.9458 5.6054 5.6054 5.8172 5.8172 6.2227 6.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1247-0.5915 ( 15923 PWs) bands (ev): -10.1555 -10.1555 -9.7848 -9.7848 -9.1961 -9.1961 -9.1539 -9.1539 -9.0346 -9.0346 -9.0087 -9.0087 -7.1712 -7.1712 -6.6905 -6.6905 -1.5074 -1.5074 -1.0389 -1.0389 -0.8984 -0.8984 -0.7942 -0.7942 -0.4453 -0.4453 0.0594 0.0594 0.4240 0.4240 0.6987 0.6987 0.9353 0.9353 1.0591 1.0591 1.2063 1.2063 1.3650 1.3650 1.5287 1.5287 1.7049 1.7049 1.8472 1.8472 1.9515 1.9515 2.1373 2.1373 2.2572 2.2572 4.3780 4.3780 4.6351 4.6351 5.8107 5.8107 5.9710 5.9710 6.0593 6.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8143 0.1269 ( 15937 PWs) bands (ev): -10.1649 -10.1649 -9.7558 -9.7558 -9.2419 -9.2419 -9.1378 -9.1378 -9.0661 -9.0661 -8.9712 -8.9712 -7.1500 -7.1500 -6.7080 -6.7080 -1.4201 -1.4201 -1.2646 -1.2646 -0.8957 -0.8957 -0.7011 -0.7011 -0.3422 -0.3422 0.0332 0.0332 0.4092 0.4092 0.6863 0.6863 0.8506 0.8506 1.1161 1.1161 1.2100 1.2100 1.3973 1.3973 1.5672 1.5672 1.7301 1.7301 1.8149 1.8149 1.9610 1.9610 2.1278 2.1278 2.2108 2.2108 4.4246 4.4246 4.5977 4.5977 5.7480 5.7480 5.9014 5.9014 6.1182 6.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8143 0.4646 ( 15949 PWs) bands (ev): -10.3655 -10.3655 -9.4364 -9.4364 -9.2619 -9.2619 -9.1419 -9.1419 -9.0021 -9.0021 -8.9696 -8.9696 -7.5381 -7.5381 -6.4776 -6.4776 -1.5055 -1.5055 -1.1900 -1.1900 -1.0236 -1.0236 -0.7184 -0.7184 -0.3148 -0.3148 0.0491 0.0491 0.4668 0.4668 0.7458 0.7458 0.8594 0.8594 1.0023 1.0023 1.2490 1.2490 1.3793 1.3793 1.5133 1.5133 1.6906 1.6906 1.8503 1.8503 1.9829 1.9829 2.0847 2.0847 2.3321 2.3321 4.1999 4.1999 4.9458 4.9458 5.6054 5.6054 5.8172 5.8172 6.2227 6.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8143-0.5486 ( 15922 PWs) bands (ev): -10.3552 -10.3552 -9.4228 -9.4228 -9.2832 -9.2832 -9.1615 -9.1615 -8.9929 -8.9929 -8.9786 -8.9786 -7.5317 -7.5317 -6.4596 -6.4596 -1.4551 -1.4551 -1.1938 -1.1938 -1.0081 -1.0081 -0.7148 -0.7148 -0.2941 -0.2941 -0.0085 -0.0085 0.4789 0.4789 0.7100 0.7100 0.8425 0.8425 1.0279 1.0279 1.1875 1.1875 1.3433 1.3433 1.5060 1.5060 1.6474 1.6474 1.8841 1.8841 1.9606 1.9606 2.0942 2.0942 2.3304 2.3304 4.2009 4.2009 4.9426 4.9426 5.6179 5.6179 5.8503 5.8503 6.2607 6.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8143-0.2109 ( 15912 PWs) bands (ev): -10.1425 -10.1425 -9.7685 -9.7685 -9.2456 -9.2456 -9.1909 -9.1909 -9.0381 -9.0381 -8.9647 -8.9647 -7.1599 -7.1599 -6.6778 -6.6778 -1.3830 -1.3830 -1.2018 -1.2018 -0.9145 -0.9145 -0.7474 -0.7474 -0.3369 -0.3369 0.0756 0.0756 0.3415 0.3415 0.6733 0.6733 0.8809 0.8809 1.0236 1.0236 1.2277 1.2277 1.4019 1.4019 1.5188 1.5188 1.7148 1.7148 1.7974 1.7974 1.9833 1.9833 2.1073 2.1073 2.2089 2.2089 4.4037 4.4037 4.6342 4.6342 5.7399 5.7399 5.9788 5.9788 6.0738 6.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5013-0.0000 ( 15935 PWs) bands (ev): -10.1839 -10.1839 -9.7481 -9.7481 -9.2315 -9.2315 -9.1109 -9.1109 -9.0676 -9.0676 -8.9795 -8.9795 -7.1530 -7.1530 -6.7293 -6.7293 -1.4099 -1.4099 -1.2508 -1.2508 -0.9786 -0.9786 -0.6956 -0.6956 -0.4014 -0.4014 0.0263 0.0263 0.4508 0.4508 0.7020 0.7020 0.9741 0.9741 1.0792 1.0792 1.2548 1.2548 1.3914 1.3914 1.4943 1.4943 1.7301 1.7301 1.8636 1.8636 1.9936 1.9936 2.1899 2.1899 2.2603 2.2603 4.2830 4.2830 4.6638 4.6638 5.6289 5.6289 5.9099 5.9099 6.0480 6.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5013 0.3377 ( 15923 PWs) bands (ev): -10.1555 -10.1555 -9.7848 -9.7848 -9.1961 -9.1961 -9.1539 -9.1539 -9.0346 -9.0346 -9.0087 -9.0087 -7.1712 -7.1712 -6.6905 -6.6905 -1.5074 -1.5074 -1.0389 -1.0389 -0.8984 -0.8984 -0.7942 -0.7942 -0.4453 -0.4453 0.0594 0.0594 0.4240 0.4240 0.6987 0.6987 0.9353 0.9353 1.0591 1.0591 1.2063 1.2063 1.3650 1.3650 1.5287 1.5287 1.7049 1.7049 1.8472 1.8472 1.9515 1.9515 2.1373 2.1373 2.2572 2.2572 4.3780 4.3780 4.6351 4.6351 5.8107 5.8107 5.9710 5.9710 6.0593 6.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5013-0.6755 ( 15912 PWs) bands (ev): -10.1425 -10.1425 -9.7685 -9.7685 -9.2456 -9.2456 -9.1909 -9.1909 -9.0381 -9.0381 -8.9647 -8.9647 -7.1599 -7.1599 -6.6778 -6.6778 -1.3830 -1.3830 -1.2018 -1.2018 -0.9145 -0.9145 -0.7474 -0.7474 -0.3369 -0.3369 0.0756 0.0756 0.3415 0.3415 0.6733 0.6733 0.8809 0.8809 1.0236 1.0236 1.2277 1.2277 1.4019 1.4019 1.5188 1.5188 1.7148 1.7148 1.7974 1.7974 1.9833 1.9833 2.1073 2.1073 2.2089 2.2089 4.4037 4.4037 4.6342 4.6342 5.7399 5.7399 5.9788 5.9788 6.0738 6.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5013-0.3377 ( 15923 PWs) bands (ev): -10.1555 -10.1555 -9.7848 -9.7848 -9.1961 -9.1961 -9.1539 -9.1539 -9.0346 -9.0346 -9.0087 -9.0087 -7.1712 -7.1712 -6.6905 -6.6905 -1.5074 -1.5074 -1.0389 -1.0389 -0.8984 -0.8984 -0.7942 -0.7942 -0.4453 -0.4453 0.0594 0.0594 0.4240 0.4240 0.6987 0.6987 0.9353 0.9353 1.0591 1.0591 1.2063 1.2063 1.3650 1.3650 1.5287 1.5287 1.7049 1.7049 1.8472 1.8472 1.9515 1.9515 2.1373 2.1373 2.2572 2.2572 4.3780 4.3780 4.6351 4.6351 5.8107 5.8107 5.9710 5.9710 6.0593 6.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3767 0.2537 ( 15938 PWs) bands (ev): -10.1666 -10.1666 -9.7966 -9.7966 -9.1752 -9.1752 -9.1195 -9.1195 -9.0342 -9.0342 -9.0219 -9.0219 -7.1839 -7.1839 -6.7047 -6.7047 -1.5777 -1.5777 -1.0554 -1.0554 -0.8555 -0.8555 -0.8287 -0.8287 -0.4322 -0.4322 0.1073 0.1073 0.4481 0.4481 0.6485 0.6485 1.0513 1.0513 1.1002 1.1002 1.2284 1.2284 1.3038 1.3038 1.6193 1.6193 1.6615 1.6615 1.8590 1.8590 1.9452 1.9452 2.1085 2.1085 2.2581 2.2581 4.3898 4.3898 4.6619 4.6619 5.7856 5.7856 5.8372 5.8372 6.0635 6.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3767 0.5915 ( 15937 PWs) bands (ev): -10.1649 -10.1649 -9.7558 -9.7558 -9.2419 -9.2419 -9.1378 -9.1378 -9.0661 -9.0661 -8.9712 -8.9712 -7.1500 -7.1500 -6.7080 -6.7080 -1.4201 -1.4201 -1.2646 -1.2646 -0.8957 -0.8957 -0.7011 -0.7011 -0.3422 -0.3422 0.0332 0.0332 0.4092 0.4092 0.6863 0.6863 0.8506 0.8506 1.1161 1.1161 1.2100 1.2100 1.3973 1.3973 1.5672 1.5672 1.7301 1.7301 1.8149 1.8149 1.9610 1.9610 2.1278 2.1278 2.2108 2.2108 4.4246 4.4246 4.5977 4.5977 5.7480 5.7480 5.9014 5.9014 6.1182 6.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3767-0.4217 ( 15906 PWs) bands (ev): -10.1428 -10.1428 -9.7767 -9.7767 -9.2129 -9.2129 -9.1655 -9.1655 -9.0613 -9.0613 -8.9943 -8.9943 -7.1573 -7.1573 -6.6772 -6.6772 -1.4282 -1.4282 -1.0372 -1.0372 -0.9287 -0.9287 -0.7466 -0.7466 -0.4594 -0.4594 0.0294 0.0294 0.4378 0.4378 0.5015 0.5015 0.9848 0.9848 1.0285 1.0285 1.2640 1.2640 1.2957 1.2957 1.5767 1.5767 1.6405 1.6405 1.8750 1.8750 1.9179 1.9179 2.2262 2.2262 2.2437 2.2437 4.3391 4.3391 4.5832 4.5832 5.8418 5.8418 5.8663 5.8663 6.2300 6.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6897 0.1269 ( 15937 PWs) bands (ev): -10.1629 -10.1629 -9.7612 -9.7612 -9.2354 -9.2354 -9.1552 -9.1552 -9.0547 -9.0547 -8.9653 -8.9653 -7.1628 -7.1628 -6.6987 -6.6987 -1.3581 -1.3581 -1.2047 -1.2047 -0.9976 -0.9976 -0.7371 -0.7371 -0.3905 -0.3905 0.0544 0.0544 0.3743 0.3743 0.6614 0.6614 0.9881 0.9881 1.0977 1.0977 1.2548 1.2548 1.3197 1.3197 1.5422 1.5422 1.7231 1.7231 1.8073 1.8073 2.0164 2.0164 2.1543 2.1543 2.2423 2.2423 4.2887 4.2887 4.6758 4.6758 5.6350 5.6350 5.9426 5.9426 6.0592 6.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6897 0.4646 ( 15949 PWs) bands (ev): -10.3655 -10.3655 -9.4364 -9.4364 -9.2619 -9.2619 -9.1419 -9.1419 -9.0021 -9.0021 -8.9696 -8.9696 -7.5381 -7.5381 -6.4776 -6.4776 -1.5055 -1.5055 -1.1900 -1.1900 -1.0236 -1.0236 -0.7184 -0.7184 -0.3148 -0.3148 0.0491 0.0491 0.4668 0.4668 0.7458 0.7458 0.8594 0.8594 1.0023 1.0023 1.2490 1.2490 1.3793 1.3793 1.5133 1.5133 1.6906 1.6906 1.8503 1.8503 1.9829 1.9829 2.0847 2.0847 2.3321 2.3321 4.1999 4.1999 4.9458 4.9458 5.6054 5.6054 5.8172 5.8172 6.2227 6.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6897-0.5486 ( 15922 PWs) bands (ev): -10.3552 -10.3552 -9.4228 -9.4228 -9.2832 -9.2832 -9.1615 -9.1615 -8.9929 -8.9929 -8.9786 -8.9786 -7.5317 -7.5317 -6.4596 -6.4596 -1.4551 -1.4551 -1.1938 -1.1938 -1.0081 -1.0081 -0.7148 -0.7148 -0.2941 -0.2941 -0.0085 -0.0085 0.4789 0.4789 0.7100 0.7100 0.8425 0.8425 1.0279 1.0279 1.1875 1.1875 1.3433 1.3433 1.5060 1.5060 1.6474 1.6474 1.8841 1.8841 1.9606 1.9606 2.0942 2.0942 2.3304 2.3304 4.2009 4.2009 4.9426 4.9426 5.6179 5.6179 5.8503 5.8503 6.2607 6.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6897-0.2109 ( 15912 PWs) bands (ev): -10.1425 -10.1425 -9.7685 -9.7685 -9.2456 -9.2456 -9.1909 -9.1909 -9.0381 -9.0381 -8.9647 -8.9647 -7.1599 -7.1599 -6.6778 -6.6778 -1.3830 -1.3830 -1.2018 -1.2018 -0.9145 -0.9145 -0.7474 -0.7474 -0.3369 -0.3369 0.0756 0.0756 0.3415 0.3415 0.6733 0.6733 0.8809 0.8809 1.0236 1.0236 1.2277 1.2277 1.4019 1.4019 1.5188 1.5188 1.7148 1.7148 1.7974 1.7974 1.9833 1.9833 2.1073 2.1073 2.2089 2.2089 4.4037 4.4037 4.6342 4.6342 5.7399 5.7399 5.9788 5.9788 6.0738 6.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2493 0.5075 ( 15906 PWs) bands (ev): -10.1428 -10.1428 -9.7767 -9.7767 -9.2129 -9.2129 -9.1655 -9.1655 -9.0613 -9.0613 -8.9943 -8.9943 -7.1573 -7.1573 -6.6772 -6.6772 -1.4282 -1.4282 -1.0372 -1.0372 -0.9287 -0.9287 -0.7466 -0.7466 -0.4594 -0.4594 0.0294 0.0294 0.4378 0.4378 0.5015 0.5015 0.9848 0.9848 1.0285 1.0285 1.2640 1.2640 1.2957 1.2957 1.5767 1.5767 1.6405 1.6405 1.8750 1.8750 1.9179 1.9179 2.2262 2.2262 2.2437 2.2437 4.3391 4.3391 4.5832 4.5832 5.8418 5.8418 5.8663 5.8663 6.2300 6.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2493 0.8452 ( 15922 PWs) bands (ev): -10.3552 -10.3552 -9.4228 -9.4228 -9.2832 -9.2832 -9.1615 -9.1615 -8.9929 -8.9929 -8.9786 -8.9786 -7.5317 -7.5317 -6.4596 -6.4596 -1.4551 -1.4551 -1.1938 -1.1938 -1.0081 -1.0081 -0.7148 -0.7148 -0.2941 -0.2941 -0.0085 -0.0085 0.4789 0.4789 0.7100 0.7100 0.8425 0.8425 1.0279 1.0279 1.1875 1.1875 1.3433 1.3433 1.5060 1.5060 1.6474 1.6474 1.8841 1.8841 1.9606 1.9606 2.0942 2.0942 2.3304 2.3304 4.2009 4.2009 4.9426 4.9426 5.6179 5.6179 5.8503 5.8503 6.2607 6.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2493-0.1680 ( 15938 PWs) bands (ev): -10.4703 -10.4703 -9.3499 -9.3499 -9.1156 -9.1156 -9.0898 -9.0898 -8.9819 -8.9819 -8.9739 -8.9739 -7.8631 -7.8631 -6.3389 -6.3389 -1.4914 -1.4914 -1.1356 -1.1356 -1.0574 -1.0574 -0.7408 -0.7408 -0.4798 -0.4798 -0.0811 -0.0811 0.5905 0.5905 0.7690 0.7690 1.0101 1.0101 1.0546 1.0546 1.1875 1.1875 1.2359 1.2359 1.4208 1.4208 1.6383 1.6383 1.9346 1.9346 2.1297 2.1297 2.1889 2.1889 2.2799 2.2799 3.9373 3.9373 5.2628 5.2628 5.2639 5.2639 5.7134 5.7134 6.4640 6.4640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2955 ev ! total energy = -160.46915322 Ry Harris-Foulkes estimate = -160.46915322 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -11.55110114 Ry hartree contribution = 22.54982859 Ry xc contribution = -32.39174150 Ry ewald contribution = -139.07613916 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BiI3.save init_run : 6.10s CPU 6.69s WALL ( 1 calls) electrons : 216.63s CPU 219.85s WALL ( 1 calls) Called by init_run: wfcinit : 5.83s CPU 6.06s WALL ( 1 calls) potinit : 0.13s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 185.77s CPU 188.40s WALL ( 12 calls) sum_band : 30.47s CPU 30.67s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.23s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.17s CPU 0.20s WALL ( 12 calls) mix_rho : 0.11s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.42s WALL ( 900 calls) cegterg : 181.21s CPU 183.78s WALL ( 432 calls) Called by sum_band: Called by *egterg: h_psi : 158.76s CPU 159.84s WALL ( 1544 calls) g_psi : 0.27s CPU 0.29s WALL ( 1076 calls) cdiaghg : 11.11s CPU 10.80s WALL ( 1472 calls) cegterg:over : 6.60s CPU 6.47s WALL ( 1076 calls) cegterg:upda : 3.49s CPU 3.92s WALL ( 1076 calls) cegterg:last : 1.95s CPU 2.13s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 149.00s CPU 149.91s WALL ( 1544 calls) h_psi:vnl : 9.60s CPU 9.68s WALL ( 1544 calls) add_vuspsi : 4.16s CPU 4.51s WALL ( 1544 calls) General routines calbec : 5.44s CPU 5.16s WALL ( 1544 calls) fft : 0.26s CPU 0.32s WALL ( 205 calls) fftw : 170.74s CPU 170.93s WALL ( 332844 calls) Parallel routines fft_scatter : 88.05s CPU 82.09s WALL ( 333049 calls) PWSCF : 3m49.11s CPU 3m56.77s WALL This run was terminated on: 1: 5:34 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=