Program PWSCF v.6.3MaX starts on 28Jul2019 at 11: 7: 3 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 24 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 Reading input from b1.in Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card CELL_DOFREE='2DXY' ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 Atomic positions and unit cell read from directory: ./tmp_1/nbn.save/ file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Nb.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4D renormalized 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 61 31 10 30085 10653 2152 Max 62 32 11 30138 10702 2239 Sum 1483 745 253 722939 256073 52615 bravais-lattice index = 0 lattice parameter (alat) = 1.8890 a.u. unit-cell volume = 2910.6883 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 75.0000 Ry charge density cutoff = 600.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 5.965290 celldm(2)= 0.000000 celldm(3)= 15.833261 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 3.157909 0.000000 0.000000 ) a(2) = ( -1.578954 2.734829 0.000000 ) a(3) = ( 0.000000 0.000000 50.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.316665 0.182827 0.000000 ) b(2) = ( -0.000000 0.365654 0.000000 ) b(3) = ( 0.000000 0.000000 0.020000 ) PseudoPot. # 1 for N read from file: /home/sahota86/softwares/qe/6.3/pslibrary-master/pbe/PSEUDOPOTENTIALS/N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: b27264d4f08e38fc0cbff193d5e2a49c Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /home/sahota86/softwares/qe/6.3/pslibrary-master/pbe/PSEUDOPOTENTIALS/Nb.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: a92b9bb4e01d5a8a1b56e0c26c34d98c Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Shape of augmentation charge: PSQ Using radial grid of 1227 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00000 N ( 1.00) Nb 13.00 92.90600 Nb( 1.00) No symmetry 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 ) Cartesian axes site n. atom positions (alat units) 1 N tau( 1) = ( 0.0000001 1.8239202 25.8909041 ) 2 Nb tau( 2) = ( 0.0000000 0.0000000 25.1090758 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 N tau( 1) = ( 0.3334615 0.6669229 0.5178181 ) 2 Nb tau( 2) = ( 0.0000000 0.0000000 0.5021815 ) number of k points= 220 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0166666 0.0096225 0.0000000), wk = 0.0050000 k( 3) = ( 0.0333332 0.0192449 0.0000000), wk = 0.0050000 k( 4) = ( 0.0499998 0.0288674 0.0000000), wk = 0.0050000 k( 5) = ( 0.0666664 0.0384898 0.0000000), wk = 0.0050000 k( 6) = ( 0.0833330 0.0481123 0.0000000), wk = 0.0050000 k( 7) = ( 0.0999995 0.0577348 0.0000000), wk = 0.0050000 k( 8) = ( 0.1166661 0.0673572 0.0000000), wk = 0.0050000 k( 9) = ( 0.1333327 0.0769797 0.0000000), wk = 0.0050000 k( 10) = ( 0.1499993 0.0866022 0.0000000), wk = 0.0050000 k( 11) = ( 0.1666659 0.0962246 0.0000000), wk = 0.0050000 k( 12) = ( 0.1833325 0.1058471 0.0000000), wk = 0.0050000 k( 13) = ( 0.1999991 0.1154695 0.0000000), wk = 0.0050000 k( 14) = ( 0.2166657 0.1250920 0.0000000), wk = 0.0050000 k( 15) = ( 0.2333323 0.1347145 0.0000000), wk = 0.0050000 k( 16) = ( 0.2499989 0.1443369 0.0000000), wk = 0.0050000 k( 17) = ( 0.2666654 0.1539594 0.0000000), wk = 0.0050000 k( 18) = ( 0.2833320 0.1635819 0.0000000), wk = 0.0050000 k( 19) = ( 0.2999986 0.1732043 0.0000000), wk = 0.0050000 k( 20) = ( 0.3166652 0.1828268 0.0000000), wk = 0.0050000 k( 21) = ( -0.0000000 0.0182827 0.0000000), wk = 0.0100000 k( 22) = ( 0.0166666 0.0279051 0.0000000), wk = 0.0100000 k( 23) = ( 0.0333332 0.0375276 0.0000000), wk = 0.0100000 k( 24) = ( 0.0499998 0.0471501 0.0000000), wk = 0.0100000 k( 25) = ( 0.0666664 0.0567725 0.0000000), wk = 0.0100000 k( 26) = ( 0.0833330 0.0663950 0.0000000), wk = 0.0100000 k( 27) = ( 0.0999995 0.0760174 0.0000000), wk = 0.0100000 k( 28) = ( 0.1166661 0.0856399 0.0000000), wk = 0.0100000 k( 29) = ( 0.1333327 0.0952624 0.0000000), wk = 0.0100000 k( 30) = ( 0.1499993 0.1048848 0.0000000), wk = 0.0100000 k( 31) = ( 0.1666659 0.1145073 0.0000000), wk = 0.0100000 k( 32) = ( 0.1833325 0.1241298 0.0000000), wk = 0.0100000 k( 33) = ( 0.1999991 0.1337522 0.0000000), wk = 0.0100000 k( 34) = ( 0.2166657 0.1433747 0.0000000), wk = 0.0100000 k( 35) = ( 0.2333323 0.1529971 0.0000000), wk = 0.0100000 k( 36) = ( 0.2499989 0.1626196 0.0000000), wk = 0.0100000 k( 37) = ( 0.2666654 0.1722421 0.0000000), wk = 0.0100000 k( 38) = ( 0.2833320 0.1818645 0.0000000), wk = 0.0100000 k( 39) = ( 0.2999986 0.1914870 0.0000000), wk = 0.0100000 k( 40) = ( 0.3166652 0.2011095 0.0000000), wk = 0.0100000 k( 41) = ( -0.0000000 0.0365654 0.0000000), wk = 0.0100000 k( 42) = ( 0.0166666 0.0461878 0.0000000), wk = 0.0100000 k( 43) = ( 0.0333332 0.0558103 0.0000000), wk = 0.0100000 k( 44) = ( 0.0499998 0.0654327 0.0000000), wk = 0.0100000 k( 45) = ( 0.0666664 0.0750552 0.0000000), wk = 0.0100000 k( 46) = ( 0.0833330 0.0846777 0.0000000), wk = 0.0100000 k( 47) = ( 0.0999995 0.0943001 0.0000000), wk = 0.0100000 k( 48) = ( 0.1166661 0.1039226 0.0000000), wk = 0.0100000 k( 49) = ( 0.1333327 0.1135451 0.0000000), wk = 0.0100000 k( 50) = ( 0.1499993 0.1231675 0.0000000), wk = 0.0100000 k( 51) = ( 0.1666659 0.1327900 0.0000000), wk = 0.0100000 k( 52) = ( 0.1833325 0.1424124 0.0000000), wk = 0.0100000 k( 53) = ( 0.1999991 0.1520349 0.0000000), wk = 0.0100000 k( 54) = ( 0.2166657 0.1616574 0.0000000), wk = 0.0100000 k( 55) = ( 0.2333323 0.1712798 0.0000000), wk = 0.0100000 k( 56) = ( 0.2499989 0.1809023 0.0000000), wk = 0.0100000 k( 57) = ( 0.2666654 0.1905247 0.0000000), wk = 0.0100000 k( 58) = ( 0.2833320 0.2001472 0.0000000), wk = 0.0100000 k( 59) = ( 0.2999986 0.2097697 0.0000000), wk = 0.0100000 k( 60) = ( 0.3166652 0.2193921 0.0000000), wk = 0.0100000 k( 61) = ( -0.0000000 0.0548480 0.0000000), wk = 0.0100000 k( 62) = ( 0.0166666 0.0644705 0.0000000), wk = 0.0100000 k( 63) = ( 0.0333332 0.0740930 0.0000000), wk = 0.0100000 k( 64) = ( 0.0499998 0.0837154 0.0000000), wk = 0.0100000 k( 65) = ( 0.0666664 0.0933379 0.0000000), wk = 0.0100000 k( 66) = ( 0.0833330 0.1029603 0.0000000), wk = 0.0100000 k( 67) = ( 0.0999995 0.1125828 0.0000000), wk = 0.0100000 k( 68) = ( 0.1166661 0.1222053 0.0000000), wk = 0.0100000 k( 69) = ( 0.1333327 0.1318277 0.0000000), wk = 0.0100000 k( 70) = ( 0.1499993 0.1414502 0.0000000), wk = 0.0100000 k( 71) = ( 0.1666659 0.1510727 0.0000000), wk = 0.0100000 k( 72) = ( 0.1833325 0.1606951 0.0000000), wk = 0.0100000 k( 73) = ( 0.1999991 0.1703176 0.0000000), wk = 0.0100000 k( 74) = ( 0.2166657 0.1799400 0.0000000), wk = 0.0100000 k( 75) = ( 0.2333323 0.1895625 0.0000000), wk = 0.0100000 k( 76) = ( 0.2499989 0.1991850 0.0000000), wk = 0.0100000 k( 77) = ( 0.2666654 0.2088074 0.0000000), wk = 0.0100000 k( 78) = ( 0.2833320 0.2184299 0.0000000), wk = 0.0100000 k( 79) = ( 0.2999986 0.2280523 0.0000000), wk = 0.0100000 k( 80) = ( 0.3166652 0.2376748 0.0000000), wk = 0.0100000 k( 81) = ( -0.0000000 0.0731307 0.0000000), wk = 0.0100000 k( 82) = ( 0.0166666 0.0827532 0.0000000), wk = 0.0100000 k( 83) = ( 0.0333332 0.0923756 0.0000000), wk = 0.0100000 k( 84) = ( 0.0499998 0.1019981 0.0000000), wk = 0.0100000 k( 85) = ( 0.0666664 0.1116206 0.0000000), wk = 0.0100000 k( 86) = ( 0.0833329 0.1212430 0.0000000), wk = 0.0100000 k( 87) = ( 0.0999995 0.1308655 0.0000000), wk = 0.0100000 k( 88) = ( 0.1166661 0.1404879 0.0000000), wk = 0.0100000 k( 89) = ( 0.1333327 0.1501104 0.0000000), wk = 0.0100000 k( 90) = ( 0.1499993 0.1597329 0.0000000), wk = 0.0100000 k( 91) = ( 0.1666659 0.1693553 0.0000000), wk = 0.0100000 k( 92) = ( 0.1833325 0.1789778 0.0000000), wk = 0.0100000 k( 93) = ( 0.1999991 0.1886003 0.0000000), wk = 0.0100000 k( 94) = ( 0.2166657 0.1982227 0.0000000), wk = 0.0100000 k( 95) = ( 0.2333323 0.2078452 0.0000000), wk = 0.0100000 k( 96) = ( 0.2499989 0.2174676 0.0000000), wk = 0.0100000 k( 97) = ( 0.2666654 0.2270901 0.0000000), wk = 0.0100000 k( 98) = ( 0.2833320 0.2367126 0.0000000), wk = 0.0100000 k( 99) = ( 0.2999986 0.2463350 0.0000000), wk = 0.0100000 k( 100) = ( 0.3166652 0.2559575 0.0000000), wk = 0.0100000 k( 101) = ( -0.0000000 0.0914134 0.0000000), wk = 0.0100000 k( 102) = ( 0.0166666 0.1010359 0.0000000), wk = 0.0100000 k( 103) = ( 0.0333332 0.1106583 0.0000000), wk = 0.0100000 k( 104) = ( 0.0499998 0.1202808 0.0000000), wk = 0.0100000 k( 105) = ( 0.0666664 0.1299032 0.0000000), wk = 0.0100000 k( 106) = ( 0.0833329 0.1395257 0.0000000), wk = 0.0100000 k( 107) = ( 0.0999995 0.1491482 0.0000000), wk = 0.0100000 k( 108) = ( 0.1166661 0.1587706 0.0000000), wk = 0.0100000 k( 109) = ( 0.1333327 0.1683931 0.0000000), wk = 0.0100000 k( 110) = ( 0.1499993 0.1780155 0.0000000), wk = 0.0100000 k( 111) = ( 0.1666659 0.1876380 0.0000000), wk = 0.0100000 k( 112) = ( 0.1833325 0.1972605 0.0000000), wk = 0.0100000 k( 113) = ( 0.1999991 0.2068829 0.0000000), wk = 0.0100000 k( 114) = ( 0.2166657 0.2165054 0.0000000), wk = 0.0100000 k( 115) = ( 0.2333323 0.2261279 0.0000000), wk = 0.0100000 k( 116) = ( 0.2499989 0.2357503 0.0000000), wk = 0.0100000 k( 117) = ( 0.2666654 0.2453728 0.0000000), wk = 0.0100000 k( 118) = ( 0.2833320 0.2549952 0.0000000), wk = 0.0100000 k( 119) = ( 0.2999986 0.2646177 0.0000000), wk = 0.0100000 k( 120) = ( 0.3166652 0.2742402 0.0000000), wk = 0.0100000 k( 121) = ( -0.0000000 0.1096961 0.0000000), wk = 0.0100000 k( 122) = ( 0.0166666 0.1193185 0.0000000), wk = 0.0100000 k( 123) = ( 0.0333332 0.1289410 0.0000000), wk = 0.0100000 k( 124) = ( 0.0499998 0.1385635 0.0000000), wk = 0.0100000 k( 125) = ( 0.0666664 0.1481859 0.0000000), wk = 0.0100000 k( 126) = ( 0.0833329 0.1578084 0.0000000), wk = 0.0100000 k( 127) = ( 0.0999995 0.1674308 0.0000000), wk = 0.0100000 k( 128) = ( 0.1166661 0.1770533 0.0000000), wk = 0.0100000 k( 129) = ( 0.1333327 0.1866758 0.0000000), wk = 0.0100000 k( 130) = ( 0.1499993 0.1962982 0.0000000), wk = 0.0100000 k( 131) = ( 0.1666659 0.2059207 0.0000000), wk = 0.0100000 k( 132) = ( 0.1833325 0.2155431 0.0000000), wk = 0.0100000 k( 133) = ( 0.1999991 0.2251656 0.0000000), wk = 0.0100000 k( 134) = ( 0.2166657 0.2347881 0.0000000), wk = 0.0100000 k( 135) = ( 0.2333323 0.2444105 0.0000000), wk = 0.0100000 k( 136) = ( 0.2499989 0.2540330 0.0000000), wk = 0.0100000 k( 137) = ( 0.2666654 0.2636555 0.0000000), wk = 0.0100000 k( 138) = ( 0.2833320 0.2732779 0.0000000), wk = 0.0100000 k( 139) = ( 0.2999986 0.2829004 0.0000000), wk = 0.0100000 k( 140) = ( 0.3166652 0.2925228 0.0000000), wk = 0.0100000 k( 141) = ( -0.0000000 0.1279787 0.0000000), wk = 0.0100000 k( 142) = ( 0.0166666 0.1376012 0.0000000), wk = 0.0100000 k( 143) = ( 0.0333332 0.1472237 0.0000000), wk = 0.0100000 k( 144) = ( 0.0499998 0.1568461 0.0000000), wk = 0.0100000 k( 145) = ( 0.0666664 0.1664686 0.0000000), wk = 0.0100000 k( 146) = ( 0.0833329 0.1760911 0.0000000), wk = 0.0100000 k( 147) = ( 0.0999995 0.1857135 0.0000000), wk = 0.0100000 k( 148) = ( 0.1166661 0.1953360 0.0000000), wk = 0.0100000 k( 149) = ( 0.1333327 0.2049584 0.0000000), wk = 0.0100000 k( 150) = ( 0.1499993 0.2145809 0.0000000), wk = 0.0100000 k( 151) = ( 0.1666659 0.2242034 0.0000000), wk = 0.0100000 k( 152) = ( 0.1833325 0.2338258 0.0000000), wk = 0.0100000 k( 153) = ( 0.1999991 0.2434483 0.0000000), wk = 0.0100000 k( 154) = ( 0.2166657 0.2530708 0.0000000), wk = 0.0100000 k( 155) = ( 0.2333323 0.2626932 0.0000000), wk = 0.0100000 k( 156) = ( 0.2499989 0.2723157 0.0000000), wk = 0.0100000 k( 157) = ( 0.2666654 0.2819381 0.0000000), wk = 0.0100000 k( 158) = ( 0.2833320 0.2915606 0.0000000), wk = 0.0100000 k( 159) = ( 0.2999986 0.3011831 0.0000000), wk = 0.0100000 k( 160) = ( 0.3166652 0.3108055 0.0000000), wk = 0.0100000 k( 161) = ( -0.0000000 0.1462614 0.0000000), wk = 0.0100000 k( 162) = ( 0.0166666 0.1558839 0.0000000), wk = 0.0100000 k( 163) = ( 0.0333332 0.1655064 0.0000000), wk = 0.0100000 k( 164) = ( 0.0499998 0.1751288 0.0000000), wk = 0.0100000 k( 165) = ( 0.0666664 0.1847513 0.0000000), wk = 0.0100000 k( 166) = ( 0.0833329 0.1943737 0.0000000), wk = 0.0100000 k( 167) = ( 0.0999995 0.2039962 0.0000000), wk = 0.0100000 k( 168) = ( 0.1166661 0.2136187 0.0000000), wk = 0.0100000 k( 169) = ( 0.1333327 0.2232411 0.0000000), wk = 0.0100000 k( 170) = ( 0.1499993 0.2328636 0.0000000), wk = 0.0100000 k( 171) = ( 0.1666659 0.2424860 0.0000000), wk = 0.0100000 k( 172) = ( 0.1833325 0.2521085 0.0000000), wk = 0.0100000 k( 173) = ( 0.1999991 0.2617310 0.0000000), wk = 0.0100000 k( 174) = ( 0.2166657 0.2713534 0.0000000), wk = 0.0100000 k( 175) = ( 0.2333323 0.2809759 0.0000000), wk = 0.0100000 k( 176) = ( 0.2499989 0.2905984 0.0000000), wk = 0.0100000 k( 177) = ( 0.2666654 0.3002208 0.0000000), wk = 0.0100000 k( 178) = ( 0.2833320 0.3098433 0.0000000), wk = 0.0100000 k( 179) = ( 0.2999986 0.3194657 0.0000000), wk = 0.0100000 k( 180) = ( 0.3166652 0.3290882 0.0000000), wk = 0.0100000 k( 181) = ( -0.0000000 0.1645441 0.0000000), wk = 0.0100000 k( 182) = ( 0.0166666 0.1741666 0.0000000), wk = 0.0100000 k( 183) = ( 0.0333332 0.1837890 0.0000000), wk = 0.0100000 k( 184) = ( 0.0499998 0.1934115 0.0000000), wk = 0.0100000 k( 185) = ( 0.0666664 0.2030340 0.0000000), wk = 0.0100000 k( 186) = ( 0.0833329 0.2126564 0.0000000), wk = 0.0100000 k( 187) = ( 0.0999995 0.2222789 0.0000000), wk = 0.0100000 k( 188) = ( 0.1166661 0.2319013 0.0000000), wk = 0.0100000 k( 189) = ( 0.1333327 0.2415238 0.0000000), wk = 0.0100000 k( 190) = ( 0.1499993 0.2511463 0.0000000), wk = 0.0100000 k( 191) = ( 0.1666659 0.2607687 0.0000000), wk = 0.0100000 k( 192) = ( 0.1833325 0.2703912 0.0000000), wk = 0.0100000 k( 193) = ( 0.1999991 0.2800136 0.0000000), wk = 0.0100000 k( 194) = ( 0.2166657 0.2896361 0.0000000), wk = 0.0100000 k( 195) = ( 0.2333323 0.2992586 0.0000000), wk = 0.0100000 k( 196) = ( 0.2499989 0.3088810 0.0000000), wk = 0.0100000 k( 197) = ( 0.2666654 0.3185035 0.0000000), wk = 0.0100000 k( 198) = ( 0.2833320 0.3281260 0.0000000), wk = 0.0100000 k( 199) = ( 0.2999986 0.3377484 0.0000000), wk = 0.0100000 k( 200) = ( 0.3166652 0.3473709 0.0000000), wk = 0.0100000 k( 201) = ( 0.0000000 -0.1828268 0.0000000), wk = 0.0050000 k( 202) = ( 0.0166666 -0.1732043 0.0000000), wk = 0.0050000 k( 203) = ( 0.0333332 -0.1635819 0.0000000), wk = 0.0050000 k( 204) = ( 0.0499998 -0.1539594 0.0000000), wk = 0.0050000 k( 205) = ( 0.0666664 -0.1443369 0.0000000), wk = 0.0050000 k( 206) = ( 0.0833330 -0.1347145 0.0000000), wk = 0.0050000 k( 207) = ( 0.0999995 -0.1250920 0.0000000), wk = 0.0050000 k( 208) = ( 0.1166661 -0.1154696 0.0000000), wk = 0.0050000 k( 209) = ( 0.1333327 -0.1058471 0.0000000), wk = 0.0050000 k( 210) = ( 0.1499993 -0.0962246 0.0000000), wk = 0.0050000 k( 211) = ( 0.1666659 -0.0866022 0.0000000), wk = 0.0050000 k( 212) = ( 0.1833325 -0.0769797 0.0000000), wk = 0.0050000 k( 213) = ( 0.1999991 -0.0673572 0.0000000), wk = 0.0050000 k( 214) = ( 0.2166657 -0.0577348 0.0000000), wk = 0.0050000 k( 215) = ( 0.2333323 -0.0481123 0.0000000), wk = 0.0050000 k( 216) = ( 0.2499989 -0.0384899 0.0000000), wk = 0.0050000 k( 217) = ( 0.2666655 -0.0288674 0.0000000), wk = 0.0050000 k( 218) = ( 0.2833320 -0.0192449 0.0000000), wk = 0.0050000 k( 219) = ( 0.2999986 -0.0096225 0.0000000), wk = 0.0050000 k( 220) = ( 0.3166652 -0.0000000 0.0000000), wk = 0.0050000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0526316 0.0000000 0.0000000), wk = 0.0050000 k( 3) = ( 0.1052632 0.0000000 0.0000000), wk = 0.0050000 k( 4) = ( 0.1578947 0.0000000 0.0000000), wk = 0.0050000 k( 5) = ( 0.2105263 0.0000000 0.0000000), wk = 0.0050000 k( 6) = ( 0.2631579 -0.0000000 0.0000000), wk = 0.0050000 k( 7) = ( 0.3157895 0.0000000 0.0000000), wk = 0.0050000 k( 8) = ( 0.3684211 0.0000000 0.0000000), wk = 0.0050000 k( 9) = ( 0.4210526 0.0000000 0.0000000), wk = 0.0050000 k( 10) = ( 0.4736842 0.0000000 0.0000000), wk = 0.0050000 k( 11) = ( 0.5263158 -0.0000000 0.0000000), wk = 0.0050000 k( 12) = ( 0.5789474 0.0000000 0.0000000), wk = 0.0050000 k( 13) = ( 0.6315789 0.0000000 0.0000000), wk = 0.0050000 k( 14) = ( 0.6842105 0.0000000 0.0000000), wk = 0.0050000 k( 15) = ( 0.7368421 0.0000000 0.0000000), wk = 0.0050000 k( 16) = ( 0.7894737 0.0000000 0.0000000), wk = 0.0050000 k( 17) = ( 0.8421053 0.0000000 0.0000000), wk = 0.0050000 k( 18) = ( 0.8947368 0.0000000 0.0000000), wk = 0.0050000 k( 19) = ( 0.9473684 0.0000000 0.0000000), wk = 0.0050000 k( 20) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 21) = ( -0.0000000 0.0500000 0.0000000), wk = 0.0100000 k( 22) = ( 0.0526316 0.0500000 0.0000000), wk = 0.0100000 k( 23) = ( 0.1052632 0.0500000 0.0000000), wk = 0.0100000 k( 24) = ( 0.1578947 0.0500000 0.0000000), wk = 0.0100000 k( 25) = ( 0.2105263 0.0500000 0.0000000), wk = 0.0100000 k( 26) = ( 0.2631579 0.0500000 0.0000000), wk = 0.0100000 k( 27) = ( 0.3157895 0.0500000 0.0000000), wk = 0.0100000 k( 28) = ( 0.3684211 0.0500000 0.0000000), wk = 0.0100000 k( 29) = ( 0.4210526 0.0500000 0.0000000), wk = 0.0100000 k( 30) = ( 0.4736842 0.0500000 0.0000000), wk = 0.0100000 k( 31) = ( 0.5263158 0.0500000 0.0000000), wk = 0.0100000 k( 32) = ( 0.5789474 0.0500000 0.0000000), wk = 0.0100000 k( 33) = ( 0.6315789 0.0500000 0.0000000), wk = 0.0100000 k( 34) = ( 0.6842105 0.0500000 0.0000000), wk = 0.0100000 k( 35) = ( 0.7368421 0.0500000 0.0000000), wk = 0.0100000 k( 36) = ( 0.7894737 0.0500000 0.0000000), wk = 0.0100000 k( 37) = ( 0.8421053 0.0500000 0.0000000), wk = 0.0100000 k( 38) = ( 0.8947368 0.0500000 0.0000000), wk = 0.0100000 k( 39) = ( 0.9473684 0.0500000 0.0000000), wk = 0.0100000 k( 40) = ( 1.0000000 0.0500000 0.0000000), wk = 0.0100000 k( 41) = ( -0.0000000 0.1000000 0.0000000), wk = 0.0100000 k( 42) = ( 0.0526316 0.1000000 0.0000000), wk = 0.0100000 k( 43) = ( 0.1052632 0.1000000 0.0000000), wk = 0.0100000 k( 44) = ( 0.1578947 0.1000000 0.0000000), wk = 0.0100000 k( 45) = ( 0.2105263 0.1000000 0.0000000), wk = 0.0100000 k( 46) = ( 0.2631579 0.1000000 0.0000000), wk = 0.0100000 k( 47) = ( 0.3157895 0.1000000 0.0000000), wk = 0.0100000 k( 48) = ( 0.3684211 0.1000000 0.0000000), wk = 0.0100000 k( 49) = ( 0.4210526 0.1000000 0.0000000), wk = 0.0100000 k( 50) = ( 0.4736842 0.1000000 0.0000000), wk = 0.0100000 k( 51) = ( 0.5263158 0.1000000 0.0000000), wk = 0.0100000 k( 52) = ( 0.5789474 0.1000000 0.0000000), wk = 0.0100000 k( 53) = ( 0.6315789 0.1000000 0.0000000), wk = 0.0100000 k( 54) = ( 0.6842105 0.1000000 0.0000000), wk = 0.0100000 k( 55) = ( 0.7368421 0.1000000 0.0000000), wk = 0.0100000 k( 56) = ( 0.7894737 0.1000000 0.0000000), wk = 0.0100000 k( 57) = ( 0.8421053 0.1000000 0.0000000), wk = 0.0100000 k( 58) = ( 0.8947368 0.1000000 0.0000000), wk = 0.0100000 k( 59) = ( 0.9473684 0.1000000 0.0000000), wk = 0.0100000 k( 60) = ( 1.0000000 0.1000000 0.0000000), wk = 0.0100000 k( 61) = ( -0.0000000 0.1500000 0.0000000), wk = 0.0100000 k( 62) = ( 0.0526316 0.1500000 0.0000000), wk = 0.0100000 k( 63) = ( 0.1052632 0.1500000 0.0000000), wk = 0.0100000 k( 64) = ( 0.1578947 0.1500000 0.0000000), wk = 0.0100000 k( 65) = ( 0.2105263 0.1500000 0.0000000), wk = 0.0100000 k( 66) = ( 0.2631579 0.1500000 0.0000000), wk = 0.0100000 k( 67) = ( 0.3157895 0.1500000 0.0000000), wk = 0.0100000 k( 68) = ( 0.3684211 0.1500000 0.0000000), wk = 0.0100000 k( 69) = ( 0.4210526 0.1500000 0.0000000), wk = 0.0100000 k( 70) = ( 0.4736842 0.1500000 0.0000000), wk = 0.0100000 k( 71) = ( 0.5263158 0.1500000 0.0000000), wk = 0.0100000 k( 72) = ( 0.5789474 0.1500000 0.0000000), wk = 0.0100000 k( 73) = ( 0.6315789 0.1500000 0.0000000), wk = 0.0100000 k( 74) = ( 0.6842105 0.1500000 0.0000000), wk = 0.0100000 k( 75) = ( 0.7368421 0.1500000 0.0000000), wk = 0.0100000 k( 76) = ( 0.7894737 0.1500000 0.0000000), wk = 0.0100000 k( 77) = ( 0.8421053 0.1500000 0.0000000), wk = 0.0100000 k( 78) = ( 0.8947368 0.1500000 0.0000000), wk = 0.0100000 k( 79) = ( 0.9473684 0.1500000 0.0000000), wk = 0.0100000 k( 80) = ( 1.0000000 0.1500000 0.0000000), wk = 0.0100000 k( 81) = ( -0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 82) = ( 0.0526316 0.2000000 0.0000000), wk = 0.0100000 k( 83) = ( 0.1052632 0.2000000 0.0000000), wk = 0.0100000 k( 84) = ( 0.1578947 0.2000000 0.0000000), wk = 0.0100000 k( 85) = ( 0.2105263 0.2000000 0.0000000), wk = 0.0100000 k( 86) = ( 0.2631579 0.2000000 0.0000000), wk = 0.0100000 k( 87) = ( 0.3157895 0.2000000 0.0000000), wk = 0.0100000 k( 88) = ( 0.3684211 0.2000000 0.0000000), wk = 0.0100000 k( 89) = ( 0.4210526 0.2000000 0.0000000), wk = 0.0100000 k( 90) = ( 0.4736842 0.2000000 0.0000000), wk = 0.0100000 k( 91) = ( 0.5263158 0.2000000 0.0000000), wk = 0.0100000 k( 92) = ( 0.5789474 0.2000000 0.0000000), wk = 0.0100000 k( 93) = ( 0.6315789 0.2000000 0.0000000), wk = 0.0100000 k( 94) = ( 0.6842105 0.2000000 0.0000000), wk = 0.0100000 k( 95) = ( 0.7368421 0.2000000 0.0000000), wk = 0.0100000 k( 96) = ( 0.7894737 0.2000000 0.0000000), wk = 0.0100000 k( 97) = ( 0.8421053 0.2000000 0.0000000), wk = 0.0100000 k( 98) = ( 0.8947368 0.2000000 0.0000000), wk = 0.0100000 k( 99) = ( 0.9473684 0.2000000 0.0000000), wk = 0.0100000 k( 100) = ( 1.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 101) = ( -0.0000000 0.2500000 0.0000000), wk = 0.0100000 k( 102) = ( 0.0526316 0.2500000 0.0000000), wk = 0.0100000 k( 103) = ( 0.1052632 0.2500000 0.0000000), wk = 0.0100000 k( 104) = ( 0.1578947 0.2500000 0.0000000), wk = 0.0100000 k( 105) = ( 0.2105263 0.2500000 0.0000000), wk = 0.0100000 k( 106) = ( 0.2631579 0.2500000 0.0000000), wk = 0.0100000 k( 107) = ( 0.3157895 0.2500000 0.0000000), wk = 0.0100000 k( 108) = ( 0.3684211 0.2500000 0.0000000), wk = 0.0100000 k( 109) = ( 0.4210526 0.2500000 0.0000000), wk = 0.0100000 k( 110) = ( 0.4736842 0.2500000 0.0000000), wk = 0.0100000 k( 111) = ( 0.5263158 0.2500000 0.0000000), wk = 0.0100000 k( 112) = ( 0.5789474 0.2500000 0.0000000), wk = 0.0100000 k( 113) = ( 0.6315789 0.2500000 0.0000000), wk = 0.0100000 k( 114) = ( 0.6842105 0.2500000 0.0000000), wk = 0.0100000 k( 115) = ( 0.7368421 0.2500000 0.0000000), wk = 0.0100000 k( 116) = ( 0.7894737 0.2500000 0.0000000), wk = 0.0100000 k( 117) = ( 0.8421053 0.2500000 0.0000000), wk = 0.0100000 k( 118) = ( 0.8947368 0.2500000 0.0000000), wk = 0.0100000 k( 119) = ( 0.9473684 0.2500000 0.0000000), wk = 0.0100000 k( 120) = ( 1.0000000 0.2500000 0.0000000), wk = 0.0100000 k( 121) = ( -0.0000000 0.3000000 0.0000000), wk = 0.0100000 k( 122) = ( 0.0526316 0.3000000 0.0000000), wk = 0.0100000 k( 123) = ( 0.1052632 0.3000000 0.0000000), wk = 0.0100000 k( 124) = ( 0.1578947 0.3000000 0.0000000), wk = 0.0100000 k( 125) = ( 0.2105263 0.3000000 0.0000000), wk = 0.0100000 k( 126) = ( 0.2631579 0.3000000 0.0000000), wk = 0.0100000 k( 127) = ( 0.3157895 0.3000000 0.0000000), wk = 0.0100000 k( 128) = ( 0.3684211 0.3000000 0.0000000), wk = 0.0100000 k( 129) = ( 0.4210526 0.3000000 0.0000000), wk = 0.0100000 k( 130) = ( 0.4736842 0.3000000 0.0000000), wk = 0.0100000 k( 131) = ( 0.5263158 0.3000000 0.0000000), wk = 0.0100000 k( 132) = ( 0.5789474 0.3000000 0.0000000), wk = 0.0100000 k( 133) = ( 0.6315789 0.3000000 0.0000000), wk = 0.0100000 k( 134) = ( 0.6842105 0.3000000 0.0000000), wk = 0.0100000 k( 135) = ( 0.7368421 0.3000000 0.0000000), wk = 0.0100000 k( 136) = ( 0.7894737 0.3000000 0.0000000), wk = 0.0100000 k( 137) = ( 0.8421053 0.3000000 0.0000000), wk = 0.0100000 k( 138) = ( 0.8947368 0.3000000 0.0000000), wk = 0.0100000 k( 139) = ( 0.9473684 0.3000000 0.0000000), wk = 0.0100000 k( 140) = ( 1.0000000 0.3000000 0.0000000), wk = 0.0100000 k( 141) = ( -0.0000000 0.3500000 0.0000000), wk = 0.0100000 k( 142) = ( 0.0526316 0.3500000 0.0000000), wk = 0.0100000 k( 143) = ( 0.1052632 0.3500000 0.0000000), wk = 0.0100000 k( 144) = ( 0.1578947 0.3500000 0.0000000), wk = 0.0100000 k( 145) = ( 0.2105263 0.3500000 0.0000000), wk = 0.0100000 k( 146) = ( 0.2631579 0.3500000 0.0000000), wk = 0.0100000 k( 147) = ( 0.3157895 0.3500000 0.0000000), wk = 0.0100000 k( 148) = ( 0.3684211 0.3500000 0.0000000), wk = 0.0100000 k( 149) = ( 0.4210526 0.3500000 0.0000000), wk = 0.0100000 k( 150) = ( 0.4736842 0.3500000 0.0000000), wk = 0.0100000 k( 151) = ( 0.5263158 0.3500000 0.0000000), wk = 0.0100000 k( 152) = ( 0.5789474 0.3500000 0.0000000), wk = 0.0100000 k( 153) = ( 0.6315789 0.3500000 0.0000000), wk = 0.0100000 k( 154) = ( 0.6842105 0.3500000 0.0000000), wk = 0.0100000 k( 155) = ( 0.7368421 0.3500000 0.0000000), wk = 0.0100000 k( 156) = ( 0.7894737 0.3500000 0.0000000), wk = 0.0100000 k( 157) = ( 0.8421053 0.3500000 0.0000000), wk = 0.0100000 k( 158) = ( 0.8947368 0.3500000 0.0000000), wk = 0.0100000 k( 159) = ( 0.9473684 0.3500000 0.0000000), wk = 0.0100000 k( 160) = ( 1.0000000 0.3500000 0.0000000), wk = 0.0100000 k( 161) = ( -0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 162) = ( 0.0526316 0.4000000 0.0000000), wk = 0.0100000 k( 163) = ( 0.1052632 0.4000000 0.0000000), wk = 0.0100000 k( 164) = ( 0.1578947 0.4000000 0.0000000), wk = 0.0100000 k( 165) = ( 0.2105263 0.4000000 0.0000000), wk = 0.0100000 k( 166) = ( 0.2631579 0.4000000 0.0000000), wk = 0.0100000 k( 167) = ( 0.3157895 0.4000000 0.0000000), wk = 0.0100000 k( 168) = ( 0.3684211 0.4000000 0.0000000), wk = 0.0100000 k( 169) = ( 0.4210526 0.4000000 0.0000000), wk = 0.0100000 k( 170) = ( 0.4736842 0.4000000 0.0000000), wk = 0.0100000 k( 171) = ( 0.5263158 0.4000000 0.0000000), wk = 0.0100000 k( 172) = ( 0.5789474 0.4000000 0.0000000), wk = 0.0100000 k( 173) = ( 0.6315789 0.4000000 0.0000000), wk = 0.0100000 k( 174) = ( 0.6842105 0.4000000 0.0000000), wk = 0.0100000 k( 175) = ( 0.7368421 0.4000000 0.0000000), wk = 0.0100000 k( 176) = ( 0.7894737 0.4000000 0.0000000), wk = 0.0100000 k( 177) = ( 0.8421053 0.4000000 0.0000000), wk = 0.0100000 k( 178) = ( 0.8947368 0.4000000 0.0000000), wk = 0.0100000 k( 179) = ( 0.9473684 0.4000000 0.0000000), wk = 0.0100000 k( 180) = ( 1.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 181) = ( -0.0000000 0.4500000 0.0000000), wk = 0.0100000 k( 182) = ( 0.0526316 0.4500000 0.0000000), wk = 0.0100000 k( 183) = ( 0.1052632 0.4500000 0.0000000), wk = 0.0100000 k( 184) = ( 0.1578947 0.4500000 0.0000000), wk = 0.0100000 k( 185) = ( 0.2105263 0.4500000 0.0000000), wk = 0.0100000 k( 186) = ( 0.2631579 0.4500000 0.0000000), wk = 0.0100000 k( 187) = ( 0.3157895 0.4500000 0.0000000), wk = 0.0100000 k( 188) = ( 0.3684211 0.4500000 0.0000000), wk = 0.0100000 k( 189) = ( 0.4210526 0.4500000 0.0000000), wk = 0.0100000 k( 190) = ( 0.4736842 0.4500000 0.0000000), wk = 0.0100000 k( 191) = ( 0.5263158 0.4500000 0.0000000), wk = 0.0100000 k( 192) = ( 0.5789474 0.4500000 0.0000000), wk = 0.0100000 k( 193) = ( 0.6315789 0.4500000 0.0000000), wk = 0.0100000 k( 194) = ( 0.6842105 0.4500000 0.0000000), wk = 0.0100000 k( 195) = ( 0.7368421 0.4500000 0.0000000), wk = 0.0100000 k( 196) = ( 0.7894737 0.4500000 0.0000000), wk = 0.0100000 k( 197) = ( 0.8421053 0.4500000 0.0000000), wk = 0.0100000 k( 198) = ( 0.8947368 0.4500000 0.0000000), wk = 0.0100000 k( 199) = ( 0.9473684 0.4500000 0.0000000), wk = 0.0100000 k( 200) = ( 1.0000000 0.4500000 0.0000000), wk = 0.0100000 k( 201) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0050000 k( 202) = ( 0.0526316 -0.5000000 0.0000000), wk = 0.0050000 k( 203) = ( 0.1052632 -0.5000000 0.0000000), wk = 0.0050000 k( 204) = ( 0.1578947 -0.5000000 0.0000000), wk = 0.0050000 k( 205) = ( 0.2105263 -0.5000000 0.0000000), wk = 0.0050000 k( 206) = ( 0.2631579 -0.5000000 0.0000000), wk = 0.0050000 k( 207) = ( 0.3157895 -0.5000000 0.0000000), wk = 0.0050000 k( 208) = ( 0.3684211 -0.5000000 0.0000000), wk = 0.0050000 k( 209) = ( 0.4210526 -0.5000000 0.0000000), wk = 0.0050000 k( 210) = ( 0.4736842 -0.5000000 0.0000000), wk = 0.0050000 k( 211) = ( 0.5263158 -0.5000000 0.0000000), wk = 0.0050000 k( 212) = ( 0.5789474 -0.5000000 0.0000000), wk = 0.0050000 k( 213) = ( 0.6315789 -0.5000000 0.0000000), wk = 0.0050000 k( 214) = ( 0.6842105 -0.5000000 0.0000000), wk = 0.0050000 k( 215) = ( 0.7368421 -0.5000000 0.0000000), wk = 0.0050000 k( 216) = ( 0.7894737 -0.5000000 0.0000000), wk = 0.0050000 k( 217) = ( 0.8421053 -0.5000000 0.0000000), wk = 0.0050000 k( 218) = ( 0.8947368 -0.5000000 0.0000000), wk = 0.0050000 k( 219) = ( 0.9473684 -0.5000000 0.0000000), wk = 0.0050000 k( 220) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0050000 Dense grid: 722939 G-vectors FFT dimensions: ( 48, 48, 750) Smooth grid: 256073 G-vectors FFT dimensions: ( 36, 36, 540) Dynamical RAM for wfc: 0.24 MB Dynamical RAM for wfc (w. buffer): 0.24 MB Dynamical RAM for str. fact: 0.92 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.53 MB Dynamical RAM for qrad: 1.19 MB Dynamical RAM for rho,v,vnew: 3.07 MB Dynamical RAM for G-vectors: 1.80 MB Dynamical RAM for h,s,v(r/c): 0.11 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 0.97 MB Dynamical RAM for hpsi: 0.97 MB Dynamical RAM for spsi: 0.97 MB Dynamical RAM for wfcinit/wfcrot: 0.70 MB Dynamical RAM for addusdens: 85.92 MB Estimated static dynamical RAM per process > 11.94 MB Estimated max dynamical RAM per process > 97.86 MB Estimated total dynamical RAM > 2.29 GB The potential is recalculated from file : ./tmp_1/nbn.save/charge-density.dat negative rho (up, down): 3.274E-04 0.000E+00 Starting wfcs are 17 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 12 nodes for type: 1 PAW data deallocated on 12 nodes for type: 2 Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.1 secs Computing kpt #: 8 total cpu time spent up to now is 5.3 secs Computing kpt #: 9 total cpu time spent up to now is 5.5 secs Computing kpt #: 10 total cpu time spent up to now is 5.7 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.3 secs Computing kpt #: 14 total cpu time spent up to now is 6.5 secs Computing kpt #: 15 total cpu time spent up to now is 6.7 secs Computing kpt #: 16 total cpu time spent up to now is 7.0 secs Computing kpt #: 17 total cpu time spent up to now is 7.2 secs Computing kpt #: 18 total cpu time spent up to now is 7.4 secs Computing kpt #: 19 total cpu time spent up to now is 7.7 secs Computing kpt #: 20 total cpu time spent up to now is 7.9 secs Computing kpt #: 21 total cpu time spent up to now is 8.2 secs Computing kpt #: 22 total cpu time spent up to now is 8.4 secs Computing kpt #: 23 total cpu time spent up to now is 8.6 secs Computing kpt #: 24 total cpu time spent up to now is 8.8 secs Computing kpt #: 25 total cpu time spent up to now is 9.1 secs Computing kpt #: 26 total cpu time spent up to now is 9.3 secs Computing kpt #: 27 total cpu time spent up to now is 9.5 secs Computing kpt #: 28 total cpu time spent up to now is 9.7 secs Computing kpt #: 29 total cpu time spent up to now is 9.9 secs Computing kpt #: 30 total cpu time spent up to now is 10.1 secs Computing kpt #: 31 total cpu time spent up to now is 10.3 secs Computing kpt #: 32 total cpu time spent up to now is 10.5 secs Computing kpt #: 33 total cpu time spent up to now is 10.7 secs Computing kpt #: 34 total cpu time spent up to now is 10.9 secs Computing kpt #: 35 total cpu time spent up to now is 11.2 secs Computing kpt #: 36 total cpu time spent up to now is 11.4 secs Computing kpt #: 37 total cpu time spent up to now is 11.6 secs Computing kpt #: 38 total cpu time spent up to now is 11.9 secs Computing kpt #: 39 total cpu time spent up to now is 12.1 secs Computing kpt #: 40 total cpu time spent up to now is 12.3 secs Computing kpt #: 41 total cpu time spent up to now is 12.6 secs Computing kpt #: 42 total cpu time spent up to now is 12.8 secs Computing kpt #: 43 total cpu time spent up to now is 13.0 secs Computing kpt #: 44 total cpu time spent up to now is 13.3 secs Computing kpt #: 45 total cpu time spent up to now is 13.5 secs Computing kpt #: 46 total cpu time spent up to now is 13.7 secs Computing kpt #: 47 total cpu time spent up to now is 13.9 secs Computing kpt #: 48 total cpu time spent up to now is 14.1 secs Computing kpt #: 49 total cpu time spent up to now is 14.3 secs Computing kpt #: 50 total cpu time spent up to now is 14.5 secs Computing kpt #: 51 total cpu time spent up to now is 14.7 secs Computing kpt #: 52 total cpu time spent up to now is 14.9 secs Computing kpt #: 53 total cpu time spent up to now is 15.1 secs Computing kpt #: 54 total cpu time spent up to now is 15.3 secs Computing kpt #: 55 total cpu time spent up to now is 15.5 secs Computing kpt #: 56 total cpu time spent up to now is 15.8 secs Computing kpt #: 57 total cpu time spent up to now is 16.0 secs Computing kpt #: 58 total cpu time spent up to now is 16.3 secs Computing kpt #: 59 total cpu time spent up to now is 16.5 secs Computing kpt #: 60 total cpu time spent up to now is 16.8 secs Computing kpt #: 61 total cpu time spent up to now is 17.0 secs Computing kpt #: 62 total cpu time spent up to now is 17.2 secs Computing kpt #: 63 total cpu time spent up to now is 17.4 secs Computing kpt #: 64 total cpu time spent up to now is 17.6 secs Computing kpt #: 65 total cpu time spent up to now is 17.8 secs Computing kpt #: 66 total cpu time spent up to now is 18.0 secs Computing kpt #: 67 total cpu time spent up to now is 18.2 secs Computing kpt #: 68 total cpu time spent up to now is 18.5 secs Computing kpt #: 69 total cpu time spent up to now is 18.7 secs Computing kpt #: 70 total cpu time spent up to now is 18.9 secs Computing kpt #: 71 total cpu time spent up to now is 19.1 secs Computing kpt #: 72 total cpu time spent up to now is 19.3 secs Computing kpt #: 73 total cpu time spent up to now is 19.5 secs Computing kpt #: 74 total cpu time spent up to now is 19.7 secs Computing kpt #: 75 total cpu time spent up to now is 19.9 secs Computing kpt #: 76 total cpu time spent up to now is 20.1 secs Computing kpt #: 77 total cpu time spent up to now is 20.4 secs Computing kpt #: 78 total cpu time spent up to now is 20.6 secs Computing kpt #: 79 total cpu time spent up to now is 21.0 secs Computing kpt #: 80 total cpu time spent up to now is 21.2 secs Computing kpt #: 81 total cpu time spent up to now is 21.4 secs Computing kpt #: 82 total cpu time spent up to now is 21.6 secs Computing kpt #: 83 total cpu time spent up to now is 21.8 secs Computing kpt #: 84 total cpu time spent up to now is 22.0 secs Computing kpt #: 85 total cpu time spent up to now is 22.2 secs Computing kpt #: 86 total cpu time spent up to now is 22.4 secs Computing kpt #: 87 total cpu time spent up to now is 22.6 secs Computing kpt #: 88 total cpu time spent up to now is 22.9 secs Computing kpt #: 89 total cpu time spent up to now is 23.1 secs Computing kpt #: 90 total cpu time spent up to now is 23.3 secs Computing kpt #: 91 total cpu time spent up to now is 23.5 secs Computing kpt #: 92 total cpu time spent up to now is 23.7 secs Computing kpt #: 93 total cpu time spent up to now is 23.9 secs Computing kpt #: 94 total cpu time spent up to now is 24.1 secs Computing kpt #: 95 total cpu time spent up to now is 24.3 secs Computing kpt #: 96 total cpu time spent up to now is 24.5 secs Computing kpt #: 97 total cpu time spent up to now is 24.7 secs Computing kpt #: 98 total cpu time spent up to now is 25.0 secs Computing kpt #: 99 total cpu time spent up to now is 25.2 secs Computing kpt #: 100 total cpu time spent up to now is 25.4 secs Computing kpt #: 101 total cpu time spent up to now is 25.6 secs Computing kpt #: 102 total cpu time spent up to now is 25.8 secs Computing kpt #: 103 total cpu time spent up to now is 26.0 secs Computing kpt #: 104 total cpu time spent up to now is 26.2 secs Computing kpt #: 105 total cpu time spent up to now is 26.4 secs Computing kpt #: 106 total cpu time spent up to now is 26.6 secs Computing kpt #: 107 total cpu time spent up to now is 26.8 secs Computing kpt #: 108 total cpu time spent up to now is 27.1 secs Computing kpt #: 109 total cpu time spent up to now is 27.3 secs Computing kpt #: 110 total cpu time spent up to now is 27.5 secs Computing kpt #: 111 total cpu time spent up to now is 27.7 secs Computing kpt #: 112 total cpu time spent up to now is 27.9 secs Computing kpt #: 113 total cpu time spent up to now is 28.1 secs Computing kpt #: 114 total cpu time spent up to now is 28.3 secs Computing kpt #: 115 total cpu time spent up to now is 28.5 secs Computing kpt #: 116 total cpu time spent up to now is 28.7 secs Computing kpt #: 117 total cpu time spent up to now is 28.9 secs Computing kpt #: 118 total cpu time spent up to now is 29.1 secs Computing kpt #: 119 total cpu time spent up to now is 29.4 secs Computing kpt #: 120 total cpu time spent up to now is 29.6 secs Computing kpt #: 121 total cpu time spent up to now is 29.8 secs Computing kpt #: 122 total cpu time spent up to now is 30.0 secs Computing kpt #: 123 total cpu time spent up to now is 30.2 secs Computing kpt #: 124 total cpu time spent up to now is 30.4 secs Computing kpt #: 125 total cpu time spent up to now is 30.6 secs Computing kpt #: 126 total cpu time spent up to now is 30.8 secs Computing kpt #: 127 total cpu time spent up to now is 31.0 secs Computing kpt #: 128 total cpu time spent up to now is 31.2 secs Computing kpt #: 129 total cpu time spent up to now is 31.4 secs Computing kpt #: 130 total cpu time spent up to now is 31.6 secs Computing kpt #: 131 total cpu time spent up to now is 31.8 secs Computing kpt #: 132 total cpu time spent up to now is 32.0 secs Computing kpt #: 133 total cpu time spent up to now is 32.2 secs Computing kpt #: 134 total cpu time spent up to now is 32.4 secs Computing kpt #: 135 total cpu time spent up to now is 32.6 secs Computing kpt #: 136 total cpu time spent up to now is 32.9 secs Computing kpt #: 137 total cpu time spent up to now is 33.1 secs Computing kpt #: 138 total cpu time spent up to now is 33.3 secs Computing kpt #: 139 total cpu time spent up to now is 33.5 secs Computing kpt #: 140 total cpu time spent up to now is 33.7 secs Computing kpt #: 141 total cpu time spent up to now is 33.9 secs Computing kpt #: 142 total cpu time spent up to now is 34.1 secs Computing kpt #: 143 total cpu time spent up to now is 34.3 secs Computing kpt #: 144 total cpu time spent up to now is 34.5 secs Computing kpt #: 145 total cpu time spent up to now is 34.7 secs Computing kpt #: 146 total cpu time spent up to now is 34.9 secs Computing kpt #: 147 total cpu time spent up to now is 35.1 secs Computing kpt #: 148 total cpu time spent up to now is 35.3 secs Computing kpt #: 149 total cpu time spent up to now is 35.6 secs Computing kpt #: 150 total cpu time spent up to now is 35.8 secs Computing kpt #: 151 total cpu time spent up to now is 36.0 secs Computing kpt #: 152 total cpu time spent up to now is 36.2 secs Computing kpt #: 153 total cpu time spent up to now is 36.4 secs Computing kpt #: 154 total cpu time spent up to now is 36.6 secs Computing kpt #: 155 total cpu time spent up to now is 36.8 secs Computing kpt #: 156 total cpu time spent up to now is 37.0 secs Computing kpt #: 157 total cpu time spent up to now is 37.3 secs Computing kpt #: 158 total cpu time spent up to now is 37.5 secs Computing kpt #: 159 total cpu time spent up to now is 37.7 secs Computing kpt #: 160 total cpu time spent up to now is 37.9 secs Computing kpt #: 161 total cpu time spent up to now is 38.1 secs Computing kpt #: 162 total cpu time spent up to now is 38.3 secs Computing kpt #: 163 total cpu time spent up to now is 38.5 secs Computing kpt #: 164 total cpu time spent up to now is 38.8 secs Computing kpt #: 165 total cpu time spent up to now is 39.0 secs Computing kpt #: 166 total cpu time spent up to now is 39.2 secs Computing kpt #: 167 total cpu time spent up to now is 39.4 secs Computing kpt #: 168 total cpu time spent up to now is 39.6 secs Computing kpt #: 169 total cpu time spent up to now is 39.8 secs Computing kpt #: 170 total cpu time spent up to now is 40.0 secs Computing kpt #: 171 total cpu time spent up to now is 40.2 secs Computing kpt #: 172 total cpu time spent up to now is 40.4 secs Computing kpt #: 173 total cpu time spent up to now is 40.7 secs Computing kpt #: 174 total cpu time spent up to now is 40.9 secs Computing kpt #: 175 total cpu time spent up to now is 41.1 secs Computing kpt #: 176 total cpu time spent up to now is 41.3 secs Computing kpt #: 177 total cpu time spent up to now is 41.5 secs Computing kpt #: 178 total cpu time spent up to now is 41.7 secs Computing kpt #: 179 total cpu time spent up to now is 41.9 secs Computing kpt #: 180 total cpu time spent up to now is 42.1 secs Computing kpt #: 181 total cpu time spent up to now is 42.3 secs Computing kpt #: 182 total cpu time spent up to now is 42.5 secs Computing kpt #: 183 total cpu time spent up to now is 42.7 secs Computing kpt #: 184 total cpu time spent up to now is 43.0 secs Computing kpt #: 185 total cpu time spent up to now is 43.2 secs Computing kpt #: 186 total cpu time spent up to now is 43.4 secs Computing kpt #: 187 total cpu time spent up to now is 43.6 secs Computing kpt #: 188 total cpu time spent up to now is 43.8 secs Computing kpt #: 189 total cpu time spent up to now is 44.0 secs Computing kpt #: 190 total cpu time spent up to now is 44.2 secs Computing kpt #: 191 total cpu time spent up to now is 44.4 secs Computing kpt #: 192 total cpu time spent up to now is 44.6 secs Computing kpt #: 193 total cpu time spent up to now is 44.8 secs Computing kpt #: 194 total cpu time spent up to now is 45.1 secs Computing kpt #: 195 total cpu time spent up to now is 45.2 secs Computing kpt #: 196 total cpu time spent up to now is 45.5 secs Computing kpt #: 197 total cpu time spent up to now is 45.6 secs Computing kpt #: 198 total cpu time spent up to now is 45.9 secs Computing kpt #: 199 total cpu time spent up to now is 46.1 secs Computing kpt #: 200 total cpu time spent up to now is 46.3 secs Computing kpt #: 201 total cpu time spent up to now is 46.5 secs Computing kpt #: 202 total cpu time spent up to now is 46.7 secs Computing kpt #: 203 total cpu time spent up to now is 46.9 secs Computing kpt #: 204 total cpu time spent up to now is 47.1 secs Computing kpt #: 205 total cpu time spent up to now is 47.3 secs Computing kpt #: 206 total cpu time spent up to now is 47.5 secs Computing kpt #: 207 total cpu time spent up to now is 47.7 secs Computing kpt #: 208 total cpu time spent up to now is 47.9 secs Computing kpt #: 209 total cpu time spent up to now is 48.2 secs Computing kpt #: 210 total cpu time spent up to now is 48.4 secs Computing kpt #: 211 total cpu time spent up to now is 48.6 secs Computing kpt #: 212 total cpu time spent up to now is 48.8 secs Computing kpt #: 213 total cpu time spent up to now is 49.0 secs Computing kpt #: 214 total cpu time spent up to now is 49.2 secs Computing kpt #: 215 total cpu time spent up to now is 49.4 secs Computing kpt #: 216 total cpu time spent up to now is 49.6 secs Computing kpt #: 217 total cpu time spent up to now is 49.8 secs Computing kpt #: 218 total cpu time spent up to now is 50.0 secs Computing kpt #: 219 total cpu time spent up to now is 50.2 secs Computing kpt #: 220 total cpu time spent up to now is 50.4 secs ethr = 5.56E-11, avg # of iterations = 17.6 total cpu time spent up to now is 50.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 31959 PWs) bands (ev): -59.4222 -35.5644 -35.2508 -35.2501 -18.7208 -9.0583 -9.0580 -8.7802 -4.6624 -2.6286 -2.6257 -0.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.0096 0.0000 ( 31971 PWs) bands (ev): -59.4201 -35.5623 -35.2711 -35.2548 -18.6942 -9.0967 -9.0191 -8.7424 -4.6307 -2.6589 -2.6427 -0.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.0192 0.0000 ( 31921 PWs) bands (ev): -59.4140 -35.5569 -35.3289 -35.2677 -18.6197 -9.1907 -8.9067 -8.6339 -4.5595 -2.7197 -2.6802 -0.5585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.0289 0.0000 ( 31890 PWs) bands (ev): -59.4046 -35.5536 -35.4121 -35.2875 -18.5119 -9.3007 -8.7346 -8.4577 -4.4980 -2.7574 -2.7092 -0.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.0385 0.0000 ( 31890 PWs) bands (ev): -59.3929 -35.5840 -35.4792 -35.3121 -18.3904 -9.3927 -8.5249 -8.2147 -4.4736 -2.7599 -2.6920 -0.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0481 0.0000 ( 31880 PWs) bands (ev): -59.3801 -35.6810 -35.4858 -35.3388 -18.2747 -9.4491 -8.3055 -7.9116 -4.4702 -2.7654 -2.5935 -0.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0577 0.0000 ( 31930 PWs) bands (ev): -59.3676 -35.7904 -35.4748 -35.3645 -18.1788 -9.4697 -8.1050 -7.5685 -4.4519 -2.8035 -2.3920 -0.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.0674 0.0000 ( 31952 PWs) bands (ev): -59.3567 -35.8860 -35.4624 -35.3866 -18.1091 -9.4662 -7.9454 -7.2266 -4.3952 -2.8451 -2.0927 -1.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.0770 0.0000 ( 31976 PWs) bands (ev): -59.3488 -35.9558 -35.4527 -35.4028 -18.0656 -9.4537 -7.8379 -6.9471 -4.3108 -2.8303 -1.7468 -1.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.0866 0.0000 ( 32024 PWs) bands (ev): -59.3446 -35.9926 -35.4475 -35.4113 -18.0452 -9.4444 -7.7848 -6.7904 -4.2466 -2.7573 -1.5437 -1.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0962 0.0000 ( 32024 PWs) bands (ev): -59.3446 -35.9926 -35.4475 -35.4113 -18.0452 -9.4444 -7.7848 -6.7904 -4.2466 -2.7573 -1.5437 -1.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.1058 0.0000 ( 31976 PWs) bands (ev): -59.3488 -35.9558 -35.4527 -35.4028 -18.0656 -9.4537 -7.8379 -6.9471 -4.3108 -2.8303 -1.7468 -1.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155 0.0000 ( 31952 PWs) bands (ev): -59.3567 -35.8860 -35.4624 -35.3866 -18.1091 -9.4662 -7.9454 -7.2266 -4.3952 -2.8451 -2.0927 -1.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.1251 0.0000 ( 31930 PWs) bands (ev): -59.3676 -35.7904 -35.4748 -35.3645 -18.1788 -9.4697 -8.1050 -7.5685 -4.4519 -2.8035 -2.3920 -0.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.1347 0.0000 ( 31880 PWs) bands (ev): -59.3801 -35.6810 -35.4858 -35.3388 -18.2747 -9.4491 -8.3055 -7.9116 -4.4702 -2.7654 -2.5935 -0.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.0000 ( 31890 PWs) bands (ev): -59.3929 -35.5840 -35.4792 -35.3121 -18.3904 -9.3927 -8.5249 -8.2147 -4.4736 -2.7599 -2.6920 -0.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.1540 0.0000 ( 31890 PWs) bands (ev): -59.4046 -35.5536 -35.4121 -35.2875 -18.5119 -9.3007 -8.7346 -8.4577 -4.4980 -2.7574 -2.7092 -0.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.1636 0.0000 ( 31921 PWs) bands (ev): -59.4140 -35.5569 -35.3289 -35.2677 -18.6197 -9.1907 -8.9067 -8.6339 -4.5595 -2.7197 -2.6802 -0.5585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1732 0.0000 ( 31971 PWs) bands (ev): -59.4201 -35.5623 -35.2711 -35.2548 -18.6942 -9.0967 -9.0191 -8.7424 -4.6307 -2.6589 -2.6427 -0.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.1828 0.0000 ( 31959 PWs) bands (ev): -59.4222 -35.5644 -35.2508 -35.2501 -18.7208 -9.0583 -9.0580 -8.7802 -4.6624 -2.6286 -2.6257 -0.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0183 0.0000 ( 31977 PWs) bands (ev): -59.4203 -35.5625 -35.2686 -35.2548 -18.6968 -9.0929 -9.0231 -8.7461 -4.6337 -2.6537 -2.6433 -0.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.0279 0.0000 ( 31939 PWs) bands (ev): -59.4163 -35.5588 -35.3067 -35.2635 -18.6473 -9.1490 -8.9634 -8.6695 -4.5827 -2.7142 -2.6545 -0.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.0375 0.0000 ( 31897 PWs) bands (ev): -59.4086 -35.5537 -35.3764 -35.2807 -18.5568 -9.2356 -8.8568 -8.5094 -4.5146 -2.8060 -2.6437 -0.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.0472 0.0000 ( 31878 PWs) bands (ev): -59.3981 -35.5613 -35.4558 -35.3043 -18.4423 -9.3246 -8.6990 -8.2814 -4.4674 -2.8835 -2.5888 -0.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.0568 0.0000 ( 31913 PWs) bands (ev): -59.3858 -35.6293 -35.4866 -35.3315 -18.3235 -9.3898 -8.4972 -8.0073 -4.4475 -2.9138 -2.5003 -0.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0664 0.0000 ( 31920 PWs) bands (ev): -59.3732 -35.7353 -35.4802 -35.3594 -18.2174 -9.4219 -8.2742 -7.7056 -4.4313 -2.9011 -2.3866 -0.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0760 0.0000 ( 31933 PWs) bands (ev): -59.3614 -35.8373 -35.4679 -35.3850 -18.1344 -9.4264 -8.0676 -7.3922 -4.3913 -2.8920 -2.1964 -1.0722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.0856 0.0000 ( 31949 PWs) bands (ev): -59.3520 -35.9197 -35.4568 -35.4054 -18.0777 -9.4163 -7.9132 -7.0960 -4.3221 -2.8844 -1.9058 -1.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.0953 0.0000 ( 31965 PWs) bands (ev): -59.3458 -35.9730 -35.4494 -35.4185 -18.0456 -9.4042 -7.8235 -6.8738 -4.2537 -2.8210 -1.6568 -1.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.1049 0.0000 ( 31994 PWs) bands (ev): -59.3436 -35.9921 -35.4468 -35.4231 -18.0350 -9.3990 -7.7940 -6.7877 -4.2257 -2.7564 -1.7317 -1.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1145 0.0000 ( 31963 PWs) bands (ev): -59.3456 -35.9749 -35.4491 -35.4189 -18.0445 -9.4037 -7.8205 -6.8654 -4.2514 -2.8163 -1.6540 -1.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.1241 0.0000 ( 31947 PWs) bands (ev): -59.3516 -35.9232 -35.4563 -35.4062 -18.0755 -9.4155 -7.9070 -7.0817 -4.3187 -2.8827 -1.8900 -1.2784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1338 0.0000 ( 31933 PWs) bands (ev): -59.3609 -35.8422 -35.4673 -35.3861 -18.1309 -9.4259 -8.0585 -7.3755 -4.3889 -2.8922 -2.1845 -1.0808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.1434 0.0000 ( 31914 PWs) bands (ev): -59.3725 -35.7408 -35.4796 -35.3607 -18.2125 -9.4224 -8.2633 -7.6891 -4.4302 -2.9004 -2.3804 -0.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.1530 0.0000 ( 31913 PWs) bands (ev): -59.3852 -35.6344 -35.4867 -35.3327 -18.3176 -9.3919 -8.4865 -7.9919 -4.4468 -2.9140 -2.4966 -0.8032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1626 0.0000 ( 31879 PWs) bands (ev): -59.3975 -35.5630 -35.4592 -35.3053 -18.4361 -9.3282 -8.6900 -8.2682 -4.4657 -2.8862 -2.5863 -0.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.1722 0.0000 ( 31897 PWs) bands (ev): -59.4081 -35.5536 -35.3808 -35.2814 -18.5513 -9.2401 -8.8501 -8.4993 -4.5113 -2.8107 -2.6431 -0.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.1819 0.0000 ( 31929 PWs) bands (ev): -59.4160 -35.5585 -35.3100 -35.2637 -18.6436 -9.1529 -8.9590 -8.6633 -4.5791 -2.7194 -2.6546 -0.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1915 0.0000 ( 31961 PWs) bands (ev): -59.4202 -35.5624 -35.2701 -35.2545 -18.6955 -9.0949 -9.0209 -8.7442 -4.6321 -2.6576 -2.6419 -0.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.2011 0.0000 ( 31977 PWs) bands (ev): -59.4203 -35.5625 -35.2686 -35.2548 -18.6968 -9.0929 -9.0231 -8.7461 -4.6337 -2.6537 -2.6433 -0.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0366 0.0000 ( 31935 PWs) bands (ev): -59.4148 -35.5575 -35.3212 -35.2665 -18.6291 -9.1798 -8.9213 -8.6478 -4.5673 -2.7112 -2.6781 -0.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.0462 0.0000 ( 31893 PWs) bands (ev): -59.4092 -35.5539 -35.3713 -35.2798 -18.5631 -9.2283 -8.8682 -8.5197 -4.5183 -2.8023 -2.6433 -0.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.0558 0.0000 ( 31899 PWs) bands (ev): -59.4004 -35.5562 -35.4391 -35.3026 -18.4654 -9.2627 -8.8202 -8.2941 -4.4620 -2.9365 -2.5416 -0.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.0654 0.0000 ( 31903 PWs) bands (ev): -59.3893 -35.5984 -35.4822 -35.3321 -18.3533 -9.2877 -8.7150 -8.0263 -4.4111 -3.0474 -2.4004 -0.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.0751 0.0000 ( 31920 PWs) bands (ev): -59.3771 -35.6893 -35.4825 -35.3645 -18.2443 -9.3023 -8.5342 -7.7550 -4.3661 -3.0837 -2.2669 -0.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0847 0.0000 ( 31937 PWs) bands (ev): -59.3652 -35.7876 -35.4718 -35.3959 -18.1518 -9.3039 -8.3006 -7.5014 -4.3186 -3.0453 -2.1567 -1.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0943 0.0000 ( 31943 PWs) bands (ev): -59.3548 -35.8738 -35.4606 -35.4227 -18.0829 -9.2954 -8.0713 -7.2615 -4.2621 -2.9957 -1.9972 -1.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.1039 0.0000 ( 31936 PWs) bands (ev): -59.3470 -35.9375 -35.4546 -35.4396 -18.0385 -9.2835 -7.9113 -7.0308 -4.2176 -2.9391 -1.8408 -1.4727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.1135 0.0000 ( 31988 PWs) bands (ev): -59.3428 -35.9719 -35.4586 -35.4413 -18.0168 -9.2750 -7.8384 -6.8670 -4.2077 -2.8323 -1.9933 -1.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.1232 0.0000 ( 31992 PWs) bands (ev): -59.3426 -35.9737 -35.4589 -35.4412 -18.0158 -9.2745 -7.8350 -6.8577 -4.2081 -2.8225 -2.0096 -1.3529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1328 0.0000 ( 31931 PWs) bands (ev): -59.3464 -35.9425 -35.4544 -35.4404 -18.0353 -9.2822 -7.9000 -7.0086 -4.2159 -2.9300 -1.8427 -1.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.1424 0.0000 ( 31931 PWs) bands (ev): -59.3538 -35.8816 -35.4595 -35.4249 -18.0772 -9.2940 -8.0512 -7.2359 -4.2573 -2.9916 -1.9773 -1.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1520 0.0000 ( 31943 PWs) bands (ev): -59.3640 -35.7973 -35.4705 -35.3987 -18.1436 -9.3029 -8.2764 -7.4752 -4.3137 -3.0405 -2.1455 -1.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.1617 0.0000 ( 31922 PWs) bands (ev): -59.3759 -35.6997 -35.4817 -35.3674 -18.2339 -9.3023 -8.5128 -7.7271 -4.3617 -3.0834 -2.2570 -0.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.1713 0.0000 ( 31909 PWs) bands (ev): -59.3881 -35.6066 -35.4836 -35.3348 -18.3417 -9.2889 -8.7004 -7.9978 -4.4061 -3.0556 -2.3877 -0.8036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1809 0.0000 ( 31895 PWs) bands (ev): -59.3993 -35.5578 -35.4460 -35.3048 -18.4543 -9.2650 -8.8129 -8.2679 -4.4561 -2.9502 -2.5303 -0.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.1905 0.0000 ( 31891 PWs) bands (ev): -59.4084 -35.5537 -35.3783 -35.2811 -18.5543 -9.2322 -8.8640 -8.5003 -4.5122 -2.8158 -2.6367 -0.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.2001 0.0000 ( 31939 PWs) bands (ev): -59.4144 -35.5572 -35.3254 -35.2669 -18.6242 -9.1852 -8.9140 -8.6405 -4.5631 -2.7177 -2.6777 -0.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2098 0.0000 ( 31939 PWs) bands (ev): -59.4166 -35.5590 -35.3040 -35.2629 -18.6508 -9.1455 -8.9673 -8.6753 -4.5859 -2.7101 -2.6542 -0.5906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.2194 0.0000 ( 31935 PWs) bands (ev): -59.4148 -35.5575 -35.3212 -35.2665 -18.6291 -9.1798 -8.9213 -8.6478 -4.5673 -2.7112 -2.6781 -0.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0548 0.0000 ( 31882 PWs) bands (ev): -59.4062 -35.5534 -35.3984 -35.2847 -18.5297 -9.2847 -8.7641 -8.4884 -4.5054 -2.7514 -2.7082 -0.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.0645 0.0000 ( 31886 PWs) bands (ev): -59.3994 -35.5583 -35.4474 -35.3019 -18.4561 -9.3123 -8.7267 -8.3069 -4.4705 -2.8816 -2.5914 -0.6138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.0741 0.0000 ( 31880 PWs) bands (ev): -59.3900 -35.5934 -35.4809 -35.3309 -18.3603 -9.2786 -8.7363 -8.0398 -4.4113 -3.0500 -2.4020 -0.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.0837 0.0000 ( 31914 PWs) bands (ev): -59.3790 -35.6671 -35.4828 -35.3680 -18.2578 -9.2032 -8.7026 -7.7729 -4.3281 -3.1695 -2.2100 -0.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.0933 0.0000 ( 31926 PWs) bands (ev): -59.3675 -35.7517 -35.4735 -35.4080 -18.1628 -9.1408 -8.5572 -7.5492 -4.2395 -3.1854 -2.0838 -1.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1030 0.0000 ( 31941 PWs) bands (ev): -59.3569 -35.8309 -35.4637 -35.4442 -18.0850 -9.1138 -8.3060 -7.3760 -4.1657 -3.1293 -2.0239 -1.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1126 0.0000 ( 31953 PWs) bands (ev): -59.3482 -35.8949 -35.4797 -35.4491 -18.0293 -9.1021 -8.0494 -7.2125 -4.1340 -3.0842 -1.9918 -1.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.1222 0.0000 ( 31937 PWs) bands (ev): -59.3424 -35.9370 -35.4996 -35.4427 -17.9961 -9.0944 -7.8938 -7.0272 -4.1831 -2.9956 -2.1670 -1.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.1318 0.0000 ( 31968 PWs) bands (ev): -59.3402 -35.9530 -35.5073 -35.4401 -17.9842 -9.0910 -7.8472 -6.9214 -4.2377 -2.8843 -2.3485 -1.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.1415 0.0000 ( 31946 PWs) bands (ev): -59.3419 -35.9413 -35.5015 -35.4421 -17.9929 -9.0935 -7.8806 -7.0009 -4.1958 -2.9746 -2.2049 -1.3415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1511 0.0000 ( 31959 PWs) bands (ev): -59.3471 -35.9031 -35.4830 -35.4481 -18.0227 -9.1005 -8.0176 -7.1831 -4.1376 -3.0762 -2.0027 -1.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.1607 0.0000 ( 31939 PWs) bands (ev): -59.3554 -35.8422 -35.4630 -35.4480 -18.0750 -9.1110 -8.2645 -7.3499 -4.1581 -3.1221 -2.0159 -1.4000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1703 0.0000 ( 31917 PWs) bands (ev): -59.3658 -35.7649 -35.4717 -35.4135 -18.1495 -9.1338 -8.5247 -7.5182 -4.2273 -3.1807 -2.0740 -1.2302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.1799 0.0000 ( 31908 PWs) bands (ev): -59.3772 -35.6803 -35.4818 -35.3734 -18.2424 -9.1903 -8.6893 -7.7343 -4.3143 -3.1806 -2.1875 -1.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.1896 0.0000 ( 31892 PWs) bands (ev): -59.3884 -35.6032 -35.4829 -35.3355 -18.3446 -9.2680 -8.7358 -7.9973 -4.3996 -3.0740 -2.3737 -0.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1992 0.0000 ( 31886 PWs) bands (ev): -59.3981 -35.5610 -35.4550 -35.3050 -18.4424 -9.3107 -8.7273 -8.2690 -4.4628 -2.9080 -2.5673 -0.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.2088 0.0000 ( 31887 PWs) bands (ev): -59.4054 -35.5535 -35.4058 -35.2859 -18.5203 -9.2922 -8.7506 -8.4714 -4.5010 -2.7616 -2.7028 -0.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.2184 0.0000 ( 31897 PWs) bands (ev): -59.4093 -35.5540 -35.3704 -35.2789 -18.5650 -9.2318 -8.8603 -8.5278 -4.5200 -2.7935 -2.6512 -0.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2281 0.0000 ( 31887 PWs) bands (ev): -59.4096 -35.5541 -35.3673 -35.2788 -18.5683 -9.2238 -8.8743 -8.5293 -4.5215 -2.7975 -2.6448 -0.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.2377 0.0000 ( 31882 PWs) bands (ev): -59.4062 -35.5534 -35.3984 -35.2847 -18.5297 -9.2847 -8.7641 -8.4884 -4.5054 -2.7514 -2.7082 -0.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0731 0.0000 ( 31910 PWs) bands (ev): -59.3953 -35.5715 -35.4707 -35.3075 -18.4152 -9.3772 -8.5696 -8.2684 -4.4762 -2.7580 -2.7017 -0.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.0828 0.0000 ( 31909 PWs) bands (ev): -59.3879 -35.6128 -35.4854 -35.3276 -18.3430 -9.3775 -8.5425 -8.0514 -4.4479 -2.9205 -2.5075 -0.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.0924 0.0000 ( 31898 PWs) bands (ev): -59.3786 -35.6761 -35.4833 -35.3622 -18.2565 -9.2876 -8.5804 -7.7824 -4.3644 -3.0982 -2.2677 -0.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.1020 0.0000 ( 31913 PWs) bands (ev): -59.3682 -35.7449 -35.4740 -35.4074 -18.1678 -9.1230 -8.5946 -7.5612 -4.2363 -3.1986 -2.0804 -1.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.1116 0.0000 ( 31886 PWs) bands (ev): -59.3580 -35.8087 -35.4653 -35.4545 -18.0878 -8.9713 -8.4887 -7.4198 -4.1110 -3.2027 -2.0231 -1.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1212 0.0000 ( 31888 PWs) bands (ev): -59.3490 -35.8613 -35.5050 -35.4510 -18.0239 -8.9179 -8.2146 -7.3353 -4.0479 -3.1999 -2.0753 -1.4884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1309 0.0000 ( 31903 PWs) bands (ev): -59.3423 -35.8988 -35.5416 -35.4429 -17.9799 -8.9069 -7.9384 -7.2244 -4.1415 -3.1765 -2.2308 -1.3852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.1405 0.0000 ( 31934 PWs) bands (ev): -59.3386 -35.9190 -35.5627 -35.4383 -17.9568 -8.9033 -7.8125 -7.0606 -4.3370 -3.0436 -2.4540 -1.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.1501 0.0000 ( 31943 PWs) bands (ev): -59.3382 -35.9209 -35.5645 -35.4379 -17.9547 -8.9030 -7.8034 -7.0370 -4.3640 -3.0177 -2.4880 -1.1921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.1597 0.0000 ( 31905 PWs) bands (ev): -59.3413 -35.9046 -35.5469 -35.4417 -17.9734 -8.9059 -7.8993 -7.1897 -4.1829 -3.1558 -2.2759 -1.3502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1694 0.0000 ( 31888 PWs) bands (ev): -59.3475 -35.8707 -35.5128 -35.4492 -18.0132 -8.9140 -8.1517 -7.3157 -4.0529 -3.2027 -2.0965 -1.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.1790 0.0000 ( 31875 PWs) bands (ev): -59.3561 -35.8210 -35.4691 -35.4578 -18.0731 -8.9526 -8.4437 -7.3974 -4.0917 -3.2008 -2.0285 -1.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1886 0.0000 ( 31909 PWs) bands (ev): -59.3661 -35.7591 -35.4718 -35.4166 -18.1503 -9.0858 -8.5870 -7.5241 -4.2092 -3.2077 -2.0589 -1.2461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.1982 0.0000 ( 31906 PWs) bands (ev): -59.3765 -35.6906 -35.4818 -35.3700 -18.2380 -9.2582 -8.5870 -7.7310 -4.3408 -3.1280 -2.2251 -1.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.2078 0.0000 ( 31903 PWs) bands (ev): -59.3862 -35.6249 -35.4861 -35.3329 -18.3259 -9.3662 -8.5480 -7.9962 -4.4354 -2.9602 -2.4611 -0.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2175 0.0000 ( 31902 PWs) bands (ev): -59.3941 -35.5776 -35.4756 -35.3098 -18.4020 -9.3836 -8.5508 -8.2377 -4.4737 -2.7771 -2.6803 -0.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.2271 0.0000 ( 31888 PWs) bands (ev): -59.3993 -35.5588 -35.4491 -35.3008 -18.4548 -9.3247 -8.6986 -8.3175 -4.4738 -2.8581 -2.6147 -0.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.2367 0.0000 ( 31907 PWs) bands (ev): -59.4013 -35.5551 -35.4325 -35.3000 -18.4760 -9.2605 -8.8254 -8.3194 -4.4675 -2.9226 -2.5547 -0.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2463 0.0000 ( 31885 PWs) bands (ev): -59.4000 -35.5573 -35.4438 -35.3006 -18.4620 -9.3082 -8.7352 -8.3194 -4.4724 -2.8782 -2.5951 -0.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.2560 0.0000 ( 31910 PWs) bands (ev): -59.3953 -35.5715 -35.4707 -35.3075 -18.4152 -9.3772 -8.5696 -8.2684 -4.4762 -2.7580 -2.7017 -0.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0914 0.0000 ( 31900 PWs) bands (ev): -59.3833 -35.6531 -35.4871 -35.3326 -18.3028 -9.4392 -8.3612 -7.9923 -4.4714 -2.7589 -2.6275 -0.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.1010 0.0000 ( 31920 PWs) bands (ev): -59.3759 -35.7107 -35.4824 -35.3545 -18.2391 -9.4137 -8.3326 -7.7702 -4.4333 -2.9138 -2.4060 -0.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.1107 0.0000 ( 31929 PWs) bands (ev): -59.3672 -35.7687 -35.4737 -35.3932 -18.1659 -9.2884 -8.3658 -7.5433 -4.3173 -3.0702 -2.1635 -1.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.1203 0.0000 ( 31941 PWs) bands (ev): -59.3580 -35.8187 -35.4645 -35.4443 -18.0921 -9.0858 -8.3710 -7.4010 -4.1586 -3.1516 -2.0273 -1.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.1299 0.0000 ( 31878 PWs) bands (ev): -59.3495 -35.8554 -35.5059 -35.4516 -18.0260 -8.8935 -8.2541 -7.3502 -4.0379 -3.2114 -2.0785 -1.4888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1395 0.0000 ( 31879 PWs) bands (ev): -59.3425 -35.8774 -35.5624 -35.4432 -17.9742 -8.8053 -7.9670 -7.3394 -4.1050 -3.2677 -2.2409 -1.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1491 0.0000 ( 31913 PWs) bands (ev): -59.3378 -35.8868 -35.6057 -35.4373 -17.9406 -8.7797 -7.7113 -7.2475 -4.4235 -3.1674 -2.4448 -1.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.1588 0.0000 ( 31948 PWs) bands (ev): -59.3359 -35.8891 -35.6246 -35.4350 -17.9274 -8.7733 -7.6490 -7.1087 -4.6508 -3.0368 -2.6003 -1.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.1684 0.0000 ( 31925 PWs) bands (ev): -59.3371 -35.8882 -35.6128 -35.4364 -17.9352 -8.7771 -7.6812 -7.2011 -4.5079 -3.1260 -2.4967 -1.1729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.1780 0.0000 ( 31879 PWs) bands (ev): -59.3411 -35.8814 -35.5744 -35.4415 -17.9636 -8.7957 -7.8865 -7.3270 -4.1731 -3.2573 -2.2896 -1.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876 0.0000 ( 31879 PWs) bands (ev): -59.3476 -35.8631 -35.5199 -35.4494 -18.0111 -8.8612 -8.1932 -7.3441 -4.0306 -3.2333 -2.1146 -1.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.1973 0.0000 ( 31921 PWs) bands (ev): -59.3558 -35.8301 -35.4655 -35.4545 -18.0740 -9.0306 -8.3565 -7.3782 -4.1212 -3.1663 -2.0236 -1.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2069 0.0000 ( 31945 PWs) bands (ev): -59.3649 -35.7831 -35.4712 -35.4046 -18.1465 -9.2419 -8.3716 -7.4964 -4.2790 -3.0995 -2.1172 -1.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.2165 0.0000 ( 31924 PWs) bands (ev): -59.3738 -35.7263 -35.4805 -35.3621 -18.2207 -9.3906 -8.3384 -7.7073 -4.4109 -2.9602 -2.3422 -0.9588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.2261 0.0000 ( 31898 PWs) bands (ev): -59.3816 -35.6675 -35.4865 -35.3359 -18.2876 -9.4415 -8.3388 -7.9468 -4.4687 -2.7820 -2.5923 -0.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2358 0.0000 ( 31907 PWs) bands (ev): -59.3875 -35.6180 -35.4862 -35.3263 -18.3389 -9.3973 -8.4936 -8.0596 -4.4572 -2.8751 -2.5489 -0.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.2454 0.0000 ( 31895 PWs) bands (ev): -59.3908 -35.5899 -35.4801 -35.3271 -18.3681 -9.2975 -8.7127 -8.0678 -4.4220 -3.0226 -2.4318 -0.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.2550 0.0000 ( 31878 PWs) bands (ev): -59.3912 -35.5868 -35.4788 -35.3277 -18.3716 -9.2773 -8.7484 -8.0672 -4.4164 -3.0404 -2.4173 -0.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2646 0.0000 ( 31899 PWs) bands (ev): -59.3886 -35.6083 -35.4849 -35.3262 -18.3488 -9.3748 -8.5531 -8.0656 -4.4487 -2.9198 -2.5124 -0.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.2742 0.0000 ( 31900 PWs) bands (ev): -59.3833 -35.6531 -35.4871 -35.3326 -18.3028 -9.4392 -8.3612 -7.9923 -4.4714 -2.7589 -2.6275 -0.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1097 0.0000 ( 31912 PWs) bands (ev): -59.3712 -35.7576 -35.4785 -35.3575 -18.2057 -9.4675 -8.1636 -7.6739 -4.4612 -2.7872 -2.4635 -0.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.1193 0.0000 ( 31939 PWs) bands (ev): -59.3644 -35.8101 -35.4712 -35.3797 -18.1545 -9.4233 -8.1275 -7.4765 -4.4022 -2.8977 -2.2525 -1.0363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.1289 0.0000 ( 31931 PWs) bands (ev): -59.3569 -35.8530 -35.4629 -35.4206 -18.0955 -9.2813 -8.1377 -7.3216 -4.2642 -3.0173 -2.0363 -1.2788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.1386 0.0000 ( 31945 PWs) bands (ev): -59.3494 -35.8803 -35.4808 -35.4507 -18.0353 -9.0724 -8.1119 -7.2606 -4.1189 -3.1101 -2.0031 -1.4810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.1482 0.0000 ( 31889 PWs) bands (ev): -59.3429 -35.8892 -35.5457 -35.4436 -17.9812 -8.8754 -7.9695 -7.2718 -4.1141 -3.2111 -2.2176 -1.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1578 0.0000 ( 31911 PWs) bands (ev): -59.3379 -35.8817 -35.6103 -35.4374 -17.9399 -8.7653 -7.6942 -7.2917 -4.4174 -3.1892 -2.4321 -1.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1674 0.0000 ( 31938 PWs) bands (ev): -59.3351 -35.8671 -35.6575 -35.4339 -17.9162 -8.7253 -7.5118 -7.1926 -4.8099 -3.0451 -2.6213 -1.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.1771 0.0000 ( 31939 PWs) bands (ev): -59.3347 -35.8644 -35.6646 -35.4334 -17.9130 -8.7212 -7.4996 -7.1515 -4.8817 -3.0061 -2.6635 -1.0526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.1867 0.0000 ( 31918 PWs) bands (ev): -59.3368 -35.8780 -35.6266 -35.4361 -17.9305 -8.7482 -7.6133 -7.2767 -4.5495 -3.1503 -2.4929 -1.1706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.1963 0.0000 ( 31896 PWs) bands (ev): -59.3412 -35.8893 -35.5651 -35.4415 -17.9668 -8.8323 -7.8938 -7.2782 -4.1766 -3.2243 -2.2864 -1.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2059 0.0000 ( 31929 PWs) bands (ev): -59.3473 -35.8858 -35.4987 -35.4488 -18.0175 -9.0067 -8.0827 -7.2559 -4.0944 -3.1431 -2.0563 -1.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.2155 0.0000 ( 31945 PWs) bands (ev): -59.3546 -35.8639 -35.4608 -35.4350 -18.0765 -9.2221 -8.1352 -7.2913 -4.2168 -3.0476 -1.9980 -1.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2252 0.0000 ( 31923 PWs) bands (ev): -59.3622 -35.8251 -35.4687 -35.3896 -18.1365 -9.3893 -8.1281 -7.4199 -4.3670 -2.9397 -2.1812 -1.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.2348 0.0000 ( 31921 PWs) bands (ev): -59.3693 -35.7746 -35.4766 -35.3617 -18.1907 -9.4642 -8.1394 -7.6172 -4.4531 -2.8089 -2.4163 -0.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.2444 0.0000 ( 31920 PWs) bands (ev): -59.3751 -35.7208 -35.4820 -35.3524 -18.2336 -9.4380 -8.2722 -7.7653 -4.4490 -2.8569 -2.4515 -0.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2540 0.0000 ( 31907 PWs) bands (ev): -59.3790 -35.6762 -35.4840 -35.3565 -18.2615 -9.3277 -8.5257 -7.8060 -4.3879 -3.0518 -2.3144 -0.9311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.2637 0.0000 ( 31914 PWs) bands (ev): -59.3807 -35.6551 -35.4837 -35.3620 -18.2728 -9.2179 -8.7092 -7.8109 -4.3425 -3.1556 -2.2376 -0.9570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.2733 0.0000 ( 31900 PWs) bands (ev): -59.3798 -35.6665 -35.4839 -35.3589 -18.2669 -9.2871 -8.6001 -7.8089 -4.3692 -3.0970 -2.2804 -0.9409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2829 0.0000 ( 31920 PWs) bands (ev): -59.3765 -35.7053 -35.4829 -35.3531 -18.2441 -9.4125 -8.3438 -7.7855 -4.4343 -2.9148 -2.4121 -0.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.2925 0.0000 ( 31912 PWs) bands (ev): -59.3712 -35.7576 -35.4785 -35.3575 -18.2057 -9.4675 -8.1636 -7.6739 -4.4612 -2.7872 -2.4635 -0.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1280 0.0000 ( 31926 PWs) bands (ev): -59.3603 -35.8543 -35.4666 -35.3799 -18.1313 -9.4701 -7.9980 -7.3431 -4.4200 -2.8319 -2.2062 -1.0354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.1376 0.0000 ( 31925 PWs) bands (ev): -59.3547 -35.8948 -35.4600 -35.4010 -18.0933 -9.4165 -7.9619 -7.1886 -4.3432 -2.8928 -2.0038 -1.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.1472 0.0000 ( 31926 PWs) bands (ev): -59.3488 -35.9192 -35.4560 -35.4397 -18.0472 -9.2703 -7.9587 -7.1042 -4.2179 -2.9697 -1.8708 -1.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.1568 0.0000 ( 31946 PWs) bands (ev): -59.3433 -35.9239 -35.5038 -35.4439 -17.9986 -9.0651 -7.9275 -7.0935 -4.1596 -3.0471 -2.1352 -1.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.1665 0.0000 ( 31908 PWs) bands (ev): -59.3387 -35.9090 -35.5716 -35.4385 -17.9549 -8.8703 -7.8090 -7.1214 -4.3289 -3.0977 -2.4262 -1.2307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1761 0.0000 ( 31948 PWs) bands (ev): -59.3356 -35.8807 -35.6367 -35.4346 -17.9235 -8.7533 -7.6062 -7.1429 -4.7001 -3.0479 -2.6022 -1.0943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1857 0.0000 ( 31980 PWs) bands (ev): -59.3343 -35.8587 -35.6742 -35.4329 -17.9098 -8.7141 -7.4757 -7.1312 -4.9505 -2.9730 -2.7004 -1.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.1953 0.0000 ( 31938 PWs) bands (ev): -59.3350 -35.8711 -35.6544 -35.4337 -17.9163 -8.7323 -7.5410 -7.1388 -4.8234 -3.0153 -2.6486 -1.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.2050 0.0000 ( 31930 PWs) bands (ev): -59.3375 -35.9008 -35.5950 -35.4369 -17.9418 -8.8191 -7.7402 -7.1293 -4.4537 -3.0902 -2.4987 -1.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.2146 0.0000 ( 31942 PWs) bands (ev): -59.3415 -35.9216 -35.5262 -35.4419 -17.9818 -8.9909 -7.8954 -7.0987 -4.1892 -3.0739 -2.2538 -1.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2242 0.0000 ( 31932 PWs) bands (ev): -59.3468 -35.9240 -35.4654 -35.4461 -18.0294 -9.2015 -7.9514 -7.0913 -4.1829 -2.9976 -1.9253 -1.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.2338 0.0000 ( 31940 PWs) bands (ev): -59.3526 -35.9062 -35.4577 -35.4126 -18.0770 -9.3738 -7.9578 -7.1480 -4.3006 -2.9225 -1.9342 -1.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2434 0.0000 ( 31929 PWs) bands (ev): -59.3584 -35.8707 -35.4644 -35.3844 -18.1183 -9.4618 -7.9749 -7.2835 -4.4028 -2.8481 -2.1436 -1.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.2531 0.0000 ( 31937 PWs) bands (ev): -59.3635 -35.8233 -35.4702 -35.3766 -18.1494 -9.4501 -8.0712 -7.4469 -4.4196 -2.8566 -2.2671 -1.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.2627 0.0000 ( 31929 PWs) bands (ev): -59.3673 -35.7744 -35.4741 -35.3849 -18.1695 -9.3433 -8.2931 -7.5490 -4.3543 -3.0130 -2.2115 -1.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2723 0.0000 ( 31910 PWs) bands (ev): -59.3696 -35.7389 -35.4756 -35.3982 -18.1796 -9.1789 -8.5566 -7.5865 -4.2681 -3.1717 -2.1143 -1.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.2819 0.0000 ( 31903 PWs) bands (ev): -59.3699 -35.7326 -35.4757 -35.4012 -18.1812 -9.1329 -8.6202 -7.5910 -4.2503 -3.2007 -2.0949 -1.1671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.2916 0.0000 ( 31917 PWs) bands (ev): -59.3683 -35.7592 -35.4749 -35.3901 -18.1745 -9.2887 -8.3901 -7.5674 -4.3225 -3.0756 -2.1740 -1.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3012 0.0000 ( 31943 PWs) bands (ev): -59.3650 -35.8051 -35.4719 -35.3785 -18.1583 -9.4234 -8.1376 -7.4920 -4.4045 -2.8981 -2.2629 -1.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.3108 0.0000 ( 31926 PWs) bands (ev): -59.3603 -35.8543 -35.4666 -35.3799 -18.1313 -9.4701 -7.9980 -7.3431 -4.4200 -2.8319 -2.2062 -1.0354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1463 0.0000 ( 31964 PWs) bands (ev): -59.3516 -35.9308 -35.4562 -35.3976 -18.0810 -9.4600 -7.8770 -7.0482 -4.3456 -2.8436 -1.8843 -1.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.1559 0.0000 ( 31943 PWs) bands (ev): -59.3476 -35.9556 -35.4516 -35.4161 -18.0550 -9.4046 -7.8543 -6.9473 -4.2738 -2.8530 -1.7201 -1.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.1655 0.0000 ( 31966 PWs) bands (ev): -59.3437 -35.9608 -35.4607 -35.4424 -18.0199 -9.2608 -7.8618 -6.9196 -4.2039 -2.8780 -1.9549 -1.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.1751 0.0000 ( 31966 PWs) bands (ev): -59.3402 -35.9457 -35.5156 -35.4401 -17.9814 -9.0609 -7.8541 -6.9541 -4.2384 -2.9232 -2.3510 -1.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.1848 0.0000 ( 31936 PWs) bands (ev): -59.3375 -35.9146 -35.5794 -35.4370 -17.9475 -8.8690 -7.7764 -7.0422 -4.4291 -3.0135 -2.5357 -1.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1944 0.0000 ( 31926 PWs) bands (ev): -59.3360 -35.8810 -35.6325 -35.4350 -17.9260 -8.7549 -7.6147 -7.1761 -4.6495 -3.0789 -2.5675 -1.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2040 0.0000 ( 31926 PWs) bands (ev): -59.3357 -35.8732 -35.6436 -35.4347 -17.9221 -8.7366 -7.5560 -7.2236 -4.6981 -3.0888 -2.5689 -1.1099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.2136 0.0000 ( 31944 PWs) bands (ev): -59.3368 -35.9008 -35.6029 -35.4360 -17.9367 -8.8117 -7.7160 -7.0903 -4.5298 -3.0459 -2.5584 -1.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.2232 0.0000 ( 31934 PWs) bands (ev): -59.3390 -35.9355 -35.5404 -35.4387 -17.9662 -8.9783 -7.8313 -6.9808 -4.3017 -2.9561 -2.4558 -1.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.2329 0.0000 ( 31972 PWs) bands (ev): -59.3422 -35.9579 -35.4798 -35.4421 -18.0037 -9.1839 -7.8605 -6.9245 -4.2014 -2.8926 -2.1299 -1.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2425 0.0000 ( 31957 PWs) bands (ev): -59.3460 -35.9610 -35.4505 -35.4285 -18.0409 -9.3555 -7.8531 -6.9259 -4.2405 -2.8640 -1.7428 -1.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.2521 0.0000 ( 31935 PWs) bands (ev): -59.3500 -35.9437 -35.4543 -35.4020 -18.0710 -9.4484 -7.8591 -6.9977 -4.3225 -2.8455 -1.8121 -1.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2617 0.0000 ( 31947 PWs) bands (ev): -59.3538 -35.9089 -35.4589 -35.3963 -18.0904 -9.4450 -7.9190 -7.1377 -4.3565 -2.8654 -1.9771 -1.1835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.2714 0.0000 ( 31924 PWs) bands (ev): -59.3569 -35.8638 -35.4628 -35.4091 -18.0996 -9.3453 -8.0700 -7.2942 -4.3072 -2.9657 -2.0508 -1.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.2810 0.0000 ( 31941 PWs) bands (ev): -59.3590 -35.8207 -35.4652 -35.4311 -18.1023 -9.1683 -8.3104 -7.4001 -4.2063 -3.1120 -2.0438 -1.3137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2906 0.0000 ( 31876 PWs) bands (ev): -59.3599 -35.7974 -35.4658 -35.4458 -18.1027 -9.0014 -8.5164 -7.4408 -4.1355 -3.2034 -2.0240 -1.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.3002 0.0000 ( 31939 PWs) bands (ev): -59.3596 -35.8077 -35.4656 -35.4391 -18.1028 -9.0894 -8.4116 -7.4236 -4.1692 -3.1605 -2.0333 -1.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.3098 0.0000 ( 31935 PWs) bands (ev): -59.3579 -35.8448 -35.4639 -35.4180 -18.1018 -9.2823 -8.1605 -7.3446 -4.2699 -3.0223 -2.0531 -1.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3195 0.0000 ( 31931 PWs) bands (ev): -59.3551 -35.8908 -35.4606 -35.4000 -18.0959 -9.4171 -7.9692 -7.2031 -4.3469 -2.8935 -2.0189 -1.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.3291 0.0000 ( 31964 PWs) bands (ev): -59.3516 -35.9308 -35.4562 -35.3976 -18.0810 -9.4600 -7.8770 -7.0482 -4.3456 -2.8436 -1.8843 -1.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1645 0.0000 ( 32004 PWs) bands (ev): -59.3460 -35.9796 -35.4492 -35.4089 -18.0527 -9.4488 -7.8049 -6.8444 -4.2693 -2.7892 -1.5795 -1.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167 0.1742 0.0000 ( 31978 PWs) bands (ev): -59.3440 -35.9871 -35.4473 -35.4238 -18.0371 -9.3965 -7.8041 -6.8084 -4.2295 -2.7724 -1.7135 -1.4200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333 0.1838 0.0000 ( 31990 PWs) bands (ev): -59.3420 -35.9741 -35.4642 -35.4412 -18.0117 -9.2573 -7.8352 -6.8490 -4.2069 -2.8066 -2.0770 -1.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500 0.1934 0.0000 ( 31954 PWs) bands (ev): -59.3405 -35.9438 -35.5145 -35.4405 -17.9829 -9.0613 -7.8597 -6.9684 -4.2292 -2.9409 -2.3244 -1.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667 0.2030 0.0000 ( 31898 PWs) bands (ev): -59.3394 -35.9060 -35.5676 -35.4393 -17.9589 -8.8710 -7.8294 -7.1554 -4.2837 -3.1281 -2.3820 -1.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2127 0.0000 ( 31889 PWs) bands (ev): -59.3389 -35.8814 -35.5992 -35.4387 -17.9472 -8.7719 -7.7523 -7.3180 -4.3223 -3.2235 -2.3803 -1.2701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2223 0.0000 ( 31916 PWs) bands (ev): -59.3391 -35.8920 -35.5860 -35.4389 -17.9516 -8.8107 -7.7914 -7.2434 -4.3076 -3.1870 -2.3829 -1.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167 0.2319 0.0000 ( 31961 PWs) bands (ev): -59.3399 -35.9274 -35.5388 -35.4399 -17.9705 -8.9695 -7.8526 -7.0456 -4.2542 -3.0303 -2.3670 -1.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333 0.2415 0.0000 ( 31988 PWs) bands (ev): -59.3413 -35.9629 -35.4848 -35.4411 -17.9980 -9.1725 -7.8470 -6.8911 -4.2127 -2.8530 -2.2182 -1.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500 0.2511 0.0000 ( 31982 PWs) bands (ev): -59.3431 -35.9845 -35.4486 -35.4351 -18.0257 -9.3424 -7.8131 -6.8152 -4.2155 -2.7812 -1.8787 -1.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2608 0.0000 ( 32004 PWs) bands (ev): -59.3451 -35.9863 -35.4482 -35.4125 -18.0462 -9.4358 -7.7959 -6.8168 -4.2525 -2.7780 -1.5685 -1.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833 0.2704 0.0000 ( 31959 PWs) bands (ev): -59.3471 -35.9679 -35.4507 -35.4095 -18.0552 -9.4356 -7.8244 -6.8963 -4.2804 -2.8215 -1.6622 -1.4132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2800 0.0000 ( 31938 PWs) bands (ev): -59.3488 -35.9330 -35.4538 -35.4265 -18.0536 -9.3409 -7.9113 -7.0467 -4.2543 -2.9191 -1.8193 -1.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167 0.2896 0.0000 ( 31949 PWs) bands (ev): -59.3502 -35.8901 -35.4643 -35.4487 -18.0461 -9.1670 -8.0628 -7.2197 -4.1678 -3.0555 -1.9558 -1.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333 0.2993 0.0000 ( 31913 PWs) bands (ev): -59.3510 -35.8547 -35.4898 -35.4531 -18.0391 -8.9641 -8.2533 -7.3393 -4.0695 -3.1780 -2.0437 -1.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3089 0.0000 ( 31876 PWs) bands (ev): -59.3512 -35.8466 -35.4964 -35.4535 -18.0377 -8.9023 -8.3143 -7.3624 -4.0448 -3.2064 -2.0606 -1.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667 0.3185 0.0000 ( 31947 PWs) bands (ev): -59.3507 -35.8716 -35.4765 -35.4518 -18.0429 -9.0739 -8.1503 -7.2838 -4.1208 -3.1154 -2.0017 -1.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833 0.3281 0.0000 ( 31932 PWs) bands (ev): -59.3495 -35.9133 -35.4562 -35.4383 -18.0513 -9.2715 -7.9738 -7.1266 -4.2215 -2.9759 -1.8833 -1.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3377 0.0000 ( 31941 PWs) bands (ev): -59.3479 -35.9531 -35.4520 -35.4155 -18.0565 -9.4052 -7.8585 -6.9579 -4.2771 -2.8566 -1.7326 -1.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167 0.3474 0.0000 ( 32004 PWs) bands (ev): -59.3460 -35.9796 -35.4492 -35.4089 -18.0527 -9.4488 -7.8049 -6.8444 -4.2693 -2.7892 -1.5795 -1.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1828 0.0000 ( 31994 PWs) bands (ev): -59.3441 -35.9964 -35.4468 -35.4128 -18.0437 -9.4442 -7.7811 -6.7719 -4.2371 -2.7384 -1.5777 -1.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0167-0.1732 0.0000 ( 31976 PWs) bands (ev): -59.3441 -35.9862 -35.4475 -35.4236 -18.0376 -9.3967 -7.8054 -6.8124 -4.2308 -2.7758 -1.7077 -1.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0333-0.1636 0.0000 ( 31958 PWs) bands (ev): -59.3441 -35.9577 -35.4600 -35.4426 -18.0219 -9.2616 -7.8683 -6.9352 -4.2039 -2.8898 -1.9340 -1.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0500-0.1540 0.0000 ( 31946 PWs) bands (ev): -59.3441 -35.9184 -35.5008 -35.4448 -18.0031 -9.0661 -7.9487 -7.1213 -4.1476 -3.0624 -2.1015 -1.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0667-0.1443 0.0000 ( 31887 PWs) bands (ev): -59.3441 -35.8832 -35.5383 -35.4451 -17.9891 -8.8774 -8.0235 -7.2940 -4.0814 -3.2197 -2.1801 -1.4363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1347 0.0000 ( 31885 PWs) bands (ev): -59.3441 -35.8745 -35.5477 -35.4451 -17.9859 -8.8256 -8.0444 -7.3379 -4.0622 -3.2599 -2.1940 -1.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1251 0.0000 ( 31929 PWs) bands (ev): -59.3441 -35.8994 -35.5212 -35.4450 -17.9947 -8.9638 -7.9867 -7.2166 -4.1130 -3.1510 -2.1513 -1.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1167-0.1155 0.0000 ( 31933 PWs) bands (ev): -59.3441 -35.9394 -35.4788 -35.4442 -18.0117 -9.1678 -7.9051 -7.0228 -4.1796 -2.9741 -2.0315 -1.4229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1333-0.1058 0.0000 ( 31968 PWs) bands (ev): -59.3440 -35.9747 -35.4495 -35.4347 -18.0297 -9.3380 -7.8305 -6.8622 -4.2212 -2.8253 -1.8250 -1.4204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1500-0.0962 0.0000 ( 32014 PWs) bands (ev): -59.3440 -35.9946 -35.4469 -35.4151 -18.0411 -9.4311 -7.7845 -6.7801 -4.2360 -2.7495 -1.6206 -1.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0866 0.0000 ( 32014 PWs) bands (ev): -59.3440 -35.9946 -35.4469 -35.4151 -18.0411 -9.4311 -7.7845 -6.7801 -4.2360 -2.7495 -1.6206 -1.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.1833-0.0770 0.0000 ( 31968 PWs) bands (ev): -59.3440 -35.9747 -35.4495 -35.4347 -18.0297 -9.3380 -7.8305 -6.8622 -4.2212 -2.8253 -1.8250 -1.4204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0674 0.0000 ( 31933 PWs) bands (ev): -59.3441 -35.9394 -35.4788 -35.4442 -18.0117 -9.1678 -7.9051 -7.0228 -4.1796 -2.9741 -2.0315 -1.4229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2167-0.0577 0.0000 ( 31929 PWs) bands (ev): -59.3441 -35.8994 -35.5212 -35.4450 -17.9947 -8.9638 -7.9867 -7.2166 -4.1130 -3.1510 -2.1513 -1.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2333-0.0481 0.0000 ( 31885 PWs) bands (ev): -59.3441 -35.8745 -35.5477 -35.4451 -17.9859 -8.8256 -8.0444 -7.3379 -4.0622 -3.2599 -2.1940 -1.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0385 0.0000 ( 31887 PWs) bands (ev): -59.3441 -35.8832 -35.5383 -35.4451 -17.9891 -8.8774 -8.0235 -7.2940 -4.0814 -3.2197 -2.1801 -1.4363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2667-0.0289 0.0000 ( 31946 PWs) bands (ev): -59.3441 -35.9184 -35.5008 -35.4448 -18.0031 -9.0661 -7.9487 -7.1213 -4.1476 -3.0624 -2.1015 -1.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.2833-0.0192 0.0000 ( 31958 PWs) bands (ev): -59.3441 -35.9577 -35.4600 -35.4426 -18.0219 -9.2616 -7.8683 -6.9352 -4.2039 -2.8898 -1.9340 -1.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0096 0.0000 ( 31976 PWs) bands (ev): -59.3441 -35.9862 -35.4475 -35.4236 -18.0376 -9.3967 -7.8054 -6.8124 -4.2308 -2.7758 -1.7077 -1.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.3167-0.0000 0.0000 ( 31994 PWs) bands (ev): -59.3441 -35.9964 -35.4468 -35.4128 -18.0437 -9.4442 -7.7811 -6.7719 -4.2371 -2.7384 -1.5777 -1.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 highest occupied, lowest unoccupied level (ev): -4.0306 -3.2677 ================================================== POLARIZATION CALCULATION !!! NOT THOROUGHLY TESTED !!! -------------------------------------------------- K-POINTS STRINGS USED IN CALCULATIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ G-vector along string (2 pi/a): 0.31667 0.18283 0.00000 Modulus of the vector (1/bohr): 1.21624 Number of k-points per string: 20 Number of different strings : 11 IONIC POLARIZATION ~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Ion Species Charge Position Phase ---------------------------------------------------------------------------- 1 N 5.000 0.0000 1.8239 25.8909 -0.33269 (mod 1) 2 Nb 13.000 0.0000 0.0000 25.1091 0.00000 (mod 1) ---------------------------------------------------------------------------- IONIC PHASE: -0.33269 (mod 1) ============================================================================ ELECTRONIC POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Spin String Weight First k-point in string Phase ---------------------------------------------------------------------------- up 1 0.050000 0.0000 0.0000 0.0000 0.47093 (mod 1) up 2 0.100000 -0.0000 0.0183 0.0000 0.48820 (mod 1) up 3 0.100000 -0.0000 0.0366 0.0000 0.54681 (mod 1) up 4 0.100000 -0.0000 0.0548 0.0000 0.66793 (mod 1) up 5 0.100000 -0.0000 0.0731 0.0000 0.87349 (mod 1) up 6 0.100000 -0.0000 0.0914 0.0000 0.12005 (mod 1) up 7 0.100000 -0.0000 0.1097 0.0000 0.29123 (mod 1) up 8 0.100000 -0.0000 0.1280 0.0000 0.36150 (mod 1) up 9 0.100000 -0.0000 0.1463 0.0000 0.37366 (mod 1) up 10 0.100000 -0.0000 0.1645 0.0000 0.36228 (mod 1) up 11 0.050000 0.0000 -0.1828 0.0000 0.35380 (mod 1) ---------------------------------------------------------------------------- down 1 0.050000 0.0000 0.0000 0.0000 0.47093 (mod 1) down 2 0.100000 -0.0000 0.0183 0.0000 0.48820 (mod 1) down 3 0.100000 -0.0000 0.0366 0.0000 0.54681 (mod 1) down 4 0.100000 -0.0000 0.0548 0.0000 0.66793 (mod 1) down 5 0.100000 -0.0000 0.0731 0.0000 0.87349 (mod 1) down 6 0.100000 -0.0000 0.0914 0.0000 0.12005 (mod 1) down 7 0.100000 -0.0000 0.1097 0.0000 0.29123 (mod 1) down 8 0.100000 -0.0000 0.1280 0.0000 0.36150 (mod 1) down 9 0.100000 -0.0000 0.1463 0.0000 0.37366 (mod 1) down 10 0.100000 -0.0000 0.1645 0.0000 0.36228 (mod 1) down 11 0.050000 0.0000 -0.1828 0.0000 0.35380 (mod 1) ---------------------------------------------------------------------------- Average phase (up): 0.44975 (mod 1) Average phase (down): 0.44975 (mod 1) ELECTRONIC PHASE: 0.89950 (mod 2) ============================================================================ SUMMARY OF PHASES ~~~~~~~~~~~~~~~~~ Ionic Phase: -0.33269 (mod 1) Electronic Phase: 0.89950 (mod 2) TOTAL PHASE: 0.56681 (mod 1) VALUES OF POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~ The calculation of phases done along the direction of vector 1 of the reciprocal lattice gives the following contribution to the polarization vector (in different units, and being Omega the volume of the unit cell): P = 3.3811849 (mod 5.9652904) (e/Omega).bohr P = 0.0011616 (mod 0.0020494) e/bohr^2 P = 0.0664132 (mod 0.1171702) C/m^2 The polarization direction is: ( 1.00000 , 0.00000 , 0.00000 ) ==================================================