Program PWSCF v.5.1.1 starts on 26Jun2015 at 11:43:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 21 19 6 453 374 64 Max 22 20 7 458 385 68 Sum 1053 925 291 21873 18229 3179 bravais-lattice index = 14 lattice parameter (alat) = 8.6738 a.u. unit-cell volume = 419.8800 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.673842 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.557600 celldm(5)= 0.557600 celldm(6)= 0.557600 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.557600 0.830110 0.000000 ) a(3) = ( 0.557600 0.297168 0.775095 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.671719 -0.461861 ) b(2) = ( 0.000000 1.204660 -0.461861 ) b(3) = ( 0.000000 0.000000 1.290164 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1843091), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3686182), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5529273), wk = 0.0058309 k( 5) = ( 0.0000000 0.1720943 -0.0659802), wk = 0.0058309 k( 6) = ( 0.0000000 0.1720943 0.1183289), wk = 0.0058309 k( 7) = ( 0.0000000 0.1720943 0.3026380), wk = 0.0058309 k( 8) = ( 0.0000000 0.1720943 0.4869471), wk = 0.0058309 k( 9) = ( 0.0000000 0.1720943 -0.6189075), wk = 0.0058309 k( 10) = ( 0.0000000 0.1720943 -0.4345984), wk = 0.0058309 k( 11) = ( 0.0000000 0.1720943 -0.2502893), wk = 0.0058309 k( 12) = ( 0.0000000 0.3441886 -0.1319604), wk = 0.0058309 k( 13) = ( 0.0000000 0.3441886 0.0523487), wk = 0.0058309 k( 14) = ( 0.0000000 0.3441886 0.2366578), wk = 0.0058309 k( 15) = ( 0.0000000 0.3441886 0.4209668), wk = 0.0058309 k( 16) = ( 0.0000000 0.3441886 -0.6848877), wk = 0.0058309 k( 17) = ( 0.0000000 0.3441886 -0.5005786), wk = 0.0058309 k( 18) = ( 0.0000000 0.3441886 -0.3162695), wk = 0.0058309 k( 19) = ( 0.0000000 0.5162829 -0.1979406), wk = 0.0058309 k( 20) = ( 0.0000000 0.5162829 -0.0136315), wk = 0.0058309 k( 21) = ( 0.0000000 0.5162829 0.1706775), wk = 0.0058309 k( 22) = ( 0.0000000 0.5162829 0.3549866), wk = 0.0058309 k( 23) = ( 0.0000000 0.5162829 -0.7508679), wk = 0.0058309 k( 24) = ( 0.0000000 0.5162829 -0.5665588), wk = 0.0058309 k( 25) = ( 0.0000000 0.5162829 -0.3822497), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0959598 -0.0659802), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0959598 0.1183289), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0959598 0.3026380), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0959598 0.4869471), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0959598 -0.6189075), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0959598 -0.4345984), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0959598 -0.2502893), wk = 0.0058309 k( 33) = ( 0.1428571 0.0761345 -0.1319604), wk = 0.0058309 k( 34) = ( 0.1428571 0.0761345 0.0523487), wk = 0.0058309 k( 35) = ( 0.1428571 0.0761345 0.2366578), wk = 0.0058309 k( 36) = ( 0.1428571 0.0761345 0.4209668), wk = 0.0058309 k( 37) = ( 0.1428571 0.0761345 -0.6848877), wk = 0.0058309 k( 38) = ( 0.1428571 0.0761345 -0.5005786), wk = 0.0058309 k( 39) = ( 0.1428571 0.0761345 -0.3162695), wk = 0.0058309 k( 40) = ( 0.1428571 0.2482288 -0.1979406), wk = 0.0058309 k( 41) = ( 0.1428571 0.2482288 -0.0136315), wk = 0.0058309 k( 42) = ( 0.1428571 0.2482288 0.1706775), wk = 0.0058309 k( 43) = ( 0.1428571 0.2482288 0.3549866), wk = 0.0058309 k( 44) = ( 0.1428571 0.2482288 -0.7508679), wk = 0.0058309 k( 45) = ( 0.1428571 0.2482288 -0.5665588), wk = 0.0058309 k( 46) = ( 0.1428571 0.2482288 -0.3822497), wk = 0.0058309 k( 47) = ( 0.1428571 0.4203231 -0.2639208), wk = 0.0058309 k( 48) = ( 0.1428571 0.4203231 -0.0796118), wk = 0.0058309 k( 49) = ( 0.1428571 0.4203231 0.1046973), wk = 0.0058309 k( 50) = ( 0.1428571 0.4203231 0.2890064), wk = 0.0058309 k( 51) = ( 0.1428571 0.4203231 -0.8168481), wk = 0.0058309 k( 52) = ( 0.1428571 0.4203231 -0.6325390), wk = 0.0058309 k( 53) = ( 0.1428571 0.4203231 -0.4482299), wk = 0.0058309 k( 54) = ( 0.1428571 -0.6122428 0.1319604), wk = 0.0058309 k( 55) = ( 0.1428571 -0.6122428 0.3162695), wk = 0.0058309 k( 56) = ( 0.1428571 -0.6122428 0.5005786), wk = 0.0058309 k( 57) = ( 0.1428571 -0.6122428 0.6848877), wk = 0.0058309 k( 58) = ( 0.1428571 -0.6122428 -0.4209668), wk = 0.0058309 k( 59) = ( 0.1428571 -0.6122428 -0.2366578), wk = 0.0058309 k( 60) = ( 0.1428571 -0.6122428 -0.0523487), wk = 0.0058309 k( 61) = ( 0.1428571 -0.4401485 0.0659802), wk = 0.0058309 k( 62) = ( 0.1428571 -0.4401485 0.2502893), wk = 0.0058309 k( 63) = ( 0.1428571 -0.4401485 0.4345984), wk = 0.0058309 k( 64) = ( 0.1428571 -0.4401485 0.6189075), wk = 0.0058309 k( 65) = ( 0.1428571 -0.4401485 -0.4869471), wk = 0.0058309 k( 66) = ( 0.1428571 -0.4401485 -0.3026380), wk = 0.0058309 k( 67) = ( 0.1428571 -0.4401485 -0.1183289), wk = 0.0058309 k( 68) = ( 0.1428571 -0.2680541 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.2680541 0.1843091), wk = 0.0058309 k( 70) = ( 0.1428571 -0.2680541 0.3686182), wk = 0.0058309 k( 71) = ( 0.1428571 -0.2680541 0.5529273), wk = 0.0058309 k( 72) = ( 0.1428571 -0.2680541 -0.5529273), wk = 0.0058309 k( 73) = ( 0.1428571 -0.2680541 -0.3686182), wk = 0.0058309 k( 74) = ( 0.1428571 -0.2680541 -0.1843091), wk = 0.0058309 k( 75) = ( 0.2857143 -0.1919197 -0.1319604), wk = 0.0058309 k( 76) = ( 0.2857143 -0.1919197 0.0523487), wk = 0.0058309 k( 77) = ( 0.2857143 -0.1919197 0.2366578), wk = 0.0058309 k( 78) = ( 0.2857143 -0.1919197 0.4209668), wk = 0.0058309 k( 79) = ( 0.2857143 -0.1919197 -0.6848877), wk = 0.0058309 k( 80) = ( 0.2857143 -0.1919197 -0.5005786), wk = 0.0058309 k( 81) = ( 0.2857143 -0.1919197 -0.3162695), wk = 0.0058309 k( 82) = ( 0.2857143 -0.0198253 -0.1979406), wk = 0.0058309 k( 83) = ( 0.2857143 -0.0198253 -0.0136315), wk = 0.0058309 k( 84) = ( 0.2857143 -0.0198253 0.1706775), wk = 0.0058309 k( 85) = ( 0.2857143 -0.0198253 0.3549866), wk = 0.0058309 k( 86) = ( 0.2857143 -0.0198253 -0.7508679), wk = 0.0058309 k( 87) = ( 0.2857143 -0.0198253 -0.5665588), wk = 0.0058309 k( 88) = ( 0.2857143 -0.0198253 -0.3822497), wk = 0.0058309 k( 89) = ( 0.2857143 0.1522690 -0.2639208), wk = 0.0058309 k( 90) = ( 0.2857143 0.1522690 -0.0796118), wk = 0.0058309 k( 91) = ( 0.2857143 0.1522690 0.1046973), wk = 0.0058309 k( 92) = ( 0.2857143 0.1522690 0.2890064), wk = 0.0058309 k( 93) = ( 0.2857143 0.1522690 -0.8168481), wk = 0.0058309 k( 94) = ( 0.2857143 0.1522690 -0.6325390), wk = 0.0058309 k( 95) = ( 0.2857143 0.1522690 -0.4482299), wk = 0.0058309 k( 96) = ( 0.2857143 0.3243633 -0.3299011), wk = 0.0058309 k( 97) = ( 0.2857143 0.3243633 -0.1455920), wk = 0.0058309 k( 98) = ( 0.2857143 0.3243633 0.0387171), wk = 0.0058309 k( 99) = ( 0.2857143 0.3243633 0.2230262), wk = 0.0058309 k( 100) = ( 0.2857143 0.3243633 -0.8828283), wk = 0.0058309 k( 101) = ( 0.2857143 0.3243633 -0.6985192), wk = 0.0058309 k( 102) = ( 0.2857143 0.3243633 -0.5142101), wk = 0.0058309 k( 103) = ( 0.2857143 -0.7082026 0.0659802), wk = 0.0058309 k( 104) = ( 0.2857143 -0.7082026 0.2502893), wk = 0.0058309 k( 105) = ( 0.2857143 -0.7082026 0.4345984), wk = 0.0058309 k( 106) = ( 0.2857143 -0.7082026 0.6189075), wk = 0.0058309 k( 107) = ( 0.2857143 -0.7082026 -0.4869471), wk = 0.0058309 k( 108) = ( 0.2857143 -0.7082026 -0.3026380), wk = 0.0058309 k( 109) = ( 0.2857143 -0.7082026 -0.1183289), wk = 0.0058309 k( 110) = ( 0.2857143 -0.5361083 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.5361083 0.1843091), wk = 0.0058309 k( 112) = ( 0.2857143 -0.5361083 0.3686182), wk = 0.0058309 k( 113) = ( 0.2857143 -0.5361083 0.5529273), wk = 0.0058309 k( 114) = ( 0.2857143 -0.5361083 -0.5529273), wk = 0.0058309 k( 115) = ( 0.2857143 -0.5361083 -0.3686182), wk = 0.0058309 k( 116) = ( 0.2857143 -0.5361083 -0.1843091), wk = 0.0058309 k( 117) = ( 0.2857143 -0.3640140 -0.0659802), wk = 0.0058309 k( 118) = ( 0.2857143 -0.3640140 0.1183289), wk = 0.0058309 k( 119) = ( 0.2857143 -0.3640140 0.3026380), wk = 0.0058309 k( 120) = ( 0.2857143 -0.3640140 0.4869471), wk = 0.0058309 k( 121) = ( 0.2857143 -0.3640140 -0.6189075), wk = 0.0058309 k( 122) = ( 0.2857143 -0.3640140 -0.4345984), wk = 0.0058309 k( 123) = ( 0.2857143 -0.3640140 -0.2502893), wk = 0.0058309 k( 124) = ( 0.4285714 -0.2878795 -0.1979406), wk = 0.0058309 k( 125) = ( 0.4285714 -0.2878795 -0.0136315), wk = 0.0058309 k( 126) = ( 0.4285714 -0.2878795 0.1706775), wk = 0.0058309 k( 127) = ( 0.4285714 -0.2878795 0.3549866), wk = 0.0058309 k( 128) = ( 0.4285714 -0.2878795 -0.7508679), wk = 0.0058309 k( 129) = ( 0.4285714 -0.2878795 -0.5665588), wk = 0.0058309 k( 130) = ( 0.4285714 -0.2878795 -0.3822497), wk = 0.0058309 k( 131) = ( 0.4285714 -0.1157852 -0.2639208), wk = 0.0058309 k( 132) = ( 0.4285714 -0.1157852 -0.0796118), wk = 0.0058309 k( 133) = ( 0.4285714 -0.1157852 0.1046973), wk = 0.0058309 k( 134) = ( 0.4285714 -0.1157852 0.2890064), wk = 0.0058309 k( 135) = ( 0.4285714 -0.1157852 -0.8168481), wk = 0.0058309 k( 136) = ( 0.4285714 -0.1157852 -0.6325390), wk = 0.0058309 k( 137) = ( 0.4285714 -0.1157852 -0.4482299), wk = 0.0058309 k( 138) = ( 0.4285714 0.0563091 -0.3299011), wk = 0.0058309 k( 139) = ( 0.4285714 0.0563091 -0.1455920), wk = 0.0058309 k( 140) = ( 0.4285714 0.0563091 0.0387171), wk = 0.0058309 k( 141) = ( 0.4285714 0.0563091 0.2230262), wk = 0.0058309 k( 142) = ( 0.4285714 0.0563091 -0.8828283), wk = 0.0058309 k( 143) = ( 0.4285714 0.0563091 -0.6985192), wk = 0.0058309 k( 144) = ( 0.4285714 0.0563091 -0.5142101), wk = 0.0058309 k( 145) = ( 0.4285714 0.2284034 -0.3958813), wk = 0.0058309 k( 146) = ( 0.4285714 0.2284034 -0.2115722), wk = 0.0058309 k( 147) = ( 0.4285714 0.2284034 -0.0272631), wk = 0.0058309 k( 148) = ( 0.4285714 0.2284034 0.1570460), wk = 0.0058309 k( 149) = ( 0.4285714 0.2284034 -0.9488085), wk = 0.0058309 k( 150) = ( 0.4285714 0.2284034 -0.7644994), wk = 0.0058309 k( 151) = ( 0.4285714 0.2284034 -0.5801904), wk = 0.0058309 k( 152) = ( 0.4285714 -0.8041624 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.8041624 0.1843091), wk = 0.0058309 k( 154) = ( 0.4285714 -0.8041624 0.3686182), wk = 0.0058309 k( 155) = ( 0.4285714 -0.8041624 0.5529273), wk = 0.0058309 k( 156) = ( 0.4285714 -0.8041624 -0.5529273), wk = 0.0058309 k( 157) = ( 0.4285714 -0.8041624 -0.3686182), wk = 0.0058309 k( 158) = ( 0.4285714 -0.8041624 -0.1843091), wk = 0.0058309 k( 159) = ( 0.4285714 -0.6320681 -0.0659802), wk = 0.0058309 k( 160) = ( 0.4285714 -0.6320681 0.1183289), wk = 0.0058309 k( 161) = ( 0.4285714 -0.6320681 0.3026380), wk = 0.0058309 k( 162) = ( 0.4285714 -0.6320681 0.4869471), wk = 0.0058309 k( 163) = ( 0.4285714 -0.6320681 -0.6189075), wk = 0.0058309 k( 164) = ( 0.4285714 -0.6320681 -0.4345984), wk = 0.0058309 k( 165) = ( 0.4285714 -0.6320681 -0.2502893), wk = 0.0058309 k( 166) = ( 0.4285714 -0.4599738 -0.1319604), wk = 0.0058309 k( 167) = ( 0.4285714 -0.4599738 0.0523487), wk = 0.0058309 k( 168) = ( 0.4285714 -0.4599738 0.2366578), wk = 0.0058309 k( 169) = ( 0.4285714 -0.4599738 0.4209668), wk = 0.0058309 k( 170) = ( 0.4285714 -0.4599738 -0.6848877), wk = 0.0058309 k( 171) = ( 0.4285714 -0.4599738 -0.5005786), wk = 0.0058309 k( 172) = ( 0.4285714 -0.4599738 -0.3162695), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 21873 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18229 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 28) NL pseudopotentials 0.05 Mb ( 52, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 455) G-vector shells 0.00 Mb ( 376) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 104, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 19.99894, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 40.5 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 57.9 secs total energy = -155.97291038 Ry Harris-Foulkes estimate = -156.06988954 Ry estimated scf accuracy < 0.23103760 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs total energy = -156.00712590 Ry Harris-Foulkes estimate = -156.00906464 Ry estimated scf accuracy < 0.01055839 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.28E-05, avg # of iterations = 3.3 total cpu time spent up to now is 82.6 secs total energy = -156.00756566 Ry Harris-Foulkes estimate = -156.00799279 Ry estimated scf accuracy < 0.00331826 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 1.4 total cpu time spent up to now is 93.3 secs total energy = -156.00778301 Ry Harris-Foulkes estimate = -156.00776631 Ry estimated scf accuracy < 0.00010483 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-07, avg # of iterations = 3.5 total cpu time spent up to now is 111.0 secs total energy = -156.00780484 Ry Harris-Foulkes estimate = -156.00781675 Ry estimated scf accuracy < 0.00002406 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 121.4 secs total energy = -156.00780760 Ry Harris-Foulkes estimate = -156.00780711 Ry estimated scf accuracy < 0.00000211 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 133.5 secs total energy = -156.00780779 Ry Harris-Foulkes estimate = -156.00780794 Ry estimated scf accuracy < 0.00000073 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 145.8 secs total energy = -156.00780790 Ry Harris-Foulkes estimate = -156.00780788 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 157.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2271 PWs) bands (ev): -11.8036 -11.8036 -11.8027 -11.8027 -9.2493 -9.2493 -9.2418 -9.2418 -9.2336 -9.2336 -6.4654 -6.4654 -0.0479 -0.0479 4.2863 4.2863 4.6018 4.6018 4.6077 4.6077 8.7313 8.7313 10.5827 10.5827 11.2096 11.2096 13.6966 13.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1843 ( 2285 PWs) bands (ev): -11.8052 -11.8040 -11.8012 -11.7999 -9.2562 -9.2472 -9.2403 -9.2380 -9.2344 -9.2335 -6.3279 -6.3231 -0.3748 -0.3738 4.2581 4.3354 4.4931 4.5373 4.7529 4.8929 8.2699 8.6215 9.6584 10.4318 10.6194 10.7425 12.9403 12.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3686 ( 2287 PWs) bands (ev): -11.8065 -11.8046 -11.7976 -11.7964 -9.2671 -9.2574 -9.2352 -9.2349 -9.2287 -9.2258 -5.9679 -5.9586 -1.1111 -1.1045 4.2426 4.2898 4.4416 4.4602 5.1489 5.3378 7.4964 7.7463 8.7939 9.3610 9.9083 9.9695 12.9784 13.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5529 ( 2295 PWs) bands (ev): -11.8067 -11.8058 -11.7946 -11.7941 -9.2736 -9.2698 -9.2320 -9.2315 -9.2212 -9.2196 -5.6003 -5.5943 -1.7415 -1.7356 4.2366 4.2498 4.4142 4.4176 5.6061 5.7224 6.8673 6.8994 8.3884 8.5721 9.3968 9.4195 13.8714 13.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1721-0.0660 ( 2285 PWs) bands (ev): -11.8052 -11.8040 -11.8012 -11.7999 -9.2562 -9.2472 -9.2403 -9.2380 -9.2344 -9.2335 -6.3279 -6.3231 -0.3748 -0.3738 4.2581 4.3354 4.4931 4.5373 4.7529 4.8929 8.2699 8.6215 9.6584 10.4318 10.6194 10.7425 12.9403 12.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1721 0.1183 ( 2282 PWs) bands (ev): -11.8053 -11.8035 -11.8012 -11.8000 -9.2582 -9.2484 -9.2397 -9.2392 -9.2341 -9.2312 -6.2958 -6.2921 -0.4138 -0.4127 4.0611 4.1384 4.3630 4.3840 5.0645 5.1190 8.2205 8.3081 9.7771 10.1292 10.8244 10.9041 12.7822 12.8260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1721 0.3026 ( 2291 PWs) bands (ev): -11.8076 -11.8018 -11.8002 -11.7972 -9.2702 -9.2526 -9.2410 -9.2356 -9.2293 -9.2257 -6.0196 -6.0126 -0.8925 -0.8879 3.8205 3.9921 4.1349 4.2267 5.2110 5.2957 7.7857 8.0123 9.3266 9.8281 10.1027 10.8075 12.4449 12.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1721 0.4869 ( 2285 PWs) bands (ev): -11.8091 -11.8021 -11.7988 -11.7930 -9.2814 -9.2614 -9.2409 -9.2292 -9.2233 -9.2204 -5.6424 -5.6335 -1.4988 -1.4924 3.6236 3.9183 4.0036 4.1095 5.1600 5.3421 7.5091 7.8203 8.8274 9.4211 9.5753 10.3026 12.9706 13.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1721-0.6189 ( 2298 PWs) bands (ev): -11.8093 -11.8028 -11.7985 -11.7911 -9.2842 -9.2650 -9.2411 -9.2280 -9.2210 -9.2172 -5.4775 -5.4730 -1.7495 -1.7457 3.4692 3.7091 4.1832 4.2885 5.2600 5.4309 7.2882 7.5067 8.6277 8.9716 9.6107 10.0906 13.9356 14.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1721-0.4346 ( 2293 PWs) bands (ev): -11.8087 -11.8023 -11.7991 -11.7934 -9.2779 -9.2600 -9.2403 -9.2323 -9.2242 -9.2205 -5.7227 -5.7143 -1.4014 -1.3931 3.5585 3.7321 4.4431 4.4931 5.3527 5.4256 7.3364 7.5182 8.7074 8.9927 9.9645 10.1838 13.1963 13.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1721-0.2503 ( 2281 PWs) bands (ev): -11.8074 -11.8020 -11.8004 -11.7975 -9.2662 -9.2505 -9.2394 -9.2364 -9.2318 -9.2281 -6.1006 -6.0928 -0.7936 -0.7874 3.9372 4.0257 4.5306 4.5689 5.0358 5.2062 7.8171 8.1086 9.0799 9.7007 10.3506 10.4805 12.6619 12.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3442-0.1320 ( 2287 PWs) bands (ev): -11.8065 -11.8046 -11.7976 -11.7964 -9.2671 -9.2574 -9.2352 -9.2349 -9.2287 -9.2258 -5.9679 -5.9586 -1.1111 -1.1045 4.2426 4.2898 4.4416 4.4602 5.1489 5.3378 7.4964 7.7463 8.7939 9.3610 9.9083 9.9695 12.9784 13.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3442 0.0523 ( 2291 PWs) bands (ev): -11.8076 -11.8018 -11.8002 -11.7972 -9.2702 -9.2526 -9.2410 -9.2356 -9.2293 -9.2257 -6.0196 -6.0126 -0.8925 -0.8879 3.8205 3.9921 4.1349 4.2267 5.2110 5.2957 7.7857 8.0123 9.3266 9.8281 10.1027 10.8075 12.4450 12.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3442 0.2367 ( 2288 PWs) bands (ev): -11.8076 -11.8031 -11.7983 -11.7983 -9.2805 -9.2652 -9.2411 -9.2407 -9.2214 -9.2174 -5.8542 -5.8494 -0.9218 -0.9173 3.3271 3.6250 3.8390 3.9498 4.5706 4.7044 8.4597 8.6181 9.6931 9.7780 10.9272 10.9325 12.3298 12.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3442 0.4210 ( 2278 PWs) bands (ev): -11.8095 -11.8032 -11.7989 -11.7947 -9.2919 -9.2751 -9.2417 -9.2365 -9.2161 -9.2134 -5.5674 -5.5602 -1.2065 -1.2006 2.8916 3.1730 3.6332 3.7785 4.2347 4.4548 8.7683 9.0326 9.7278 9.9673 10.5518 11.2906 12.1083 12.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3442-0.6849 ( 2293 PWs) bands (ev): -11.8098 -11.8048 -11.7988 -11.7909 -9.2938 -9.2775 -9.2418 -9.2288 -9.2184 -9.2146 -5.3648 -5.3552 -1.5140 -1.5081 2.5861 2.8167 3.7701 3.9453 4.4108 4.6811 8.4279 8.7201 9.4135 10.0065 10.4521 10.8608 12.8894 12.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3442-0.5006 ( 2291 PWs) bands (ev): -11.8095 -11.8036 -11.7994 -11.7904 -9.2874 -9.2701 -9.2418 -9.2293 -9.2206 -9.2175 -5.4404 -5.4331 -1.5824 -1.5798 2.8006 3.0130 4.1366 4.2802 4.9277 5.1412 7.8343 7.9062 9.0635 9.2652 10.3708 10.3914 14.0251 14.2575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3442-0.3163 ( 2293 PWs) bands (ev): -11.8087 -11.8023 -11.7991 -11.7934 -9.2779 -9.2600 -9.2403 -9.2323 -9.2242 -9.2205 -5.7227 -5.7143 -1.4014 -1.3931 3.5585 3.7321 4.4431 4.4931 5.3527 5.4256 7.3364 7.5182 8.7074 8.9927 9.9645 10.1838 13.1963 13.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5163-0.1979 ( 2295 PWs) bands (ev): -11.8067 -11.8058 -11.7946 -11.7941 -9.2736 -9.2698 -9.2320 -9.2315 -9.2212 -9.2196 -5.6003 -5.5943 -1.7415 -1.7356 4.2366 4.2498 4.4142 4.4176 5.6061 5.7224 6.8673 6.8994 8.3884 8.5721 9.3968 9.4195 13.8714 13.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5163-0.0136 ( 2285 PWs) bands (ev): -11.8091 -11.8021 -11.7988 -11.7930 -9.2814 -9.2614 -9.2409 -9.2292 -9.2233 -9.2204 -5.6424 -5.6335 -1.4988 -1.4924 3.6236 3.9183 4.0036 4.1095 5.1600 5.3421 7.5091 7.8203 8.8274 9.4211 9.5753 10.3026 12.9706 13.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5163 0.1707 ( 2278 PWs) bands (ev): -11.8095 -11.8032 -11.7989 -11.7947 -9.2919 -9.2751 -9.2417 -9.2365 -9.2161 -9.2134 -5.5674 -5.5602 -1.2065 -1.2006 2.8916 3.1730 3.6332 3.7785 4.2347 4.4548 8.7683 9.0326 9.7278 9.9673 10.5518 11.2906 12.1083 12.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5163 0.3550 ( 2266 PWs) bands (ev): -11.8088 -11.8062 -11.7970 -11.7966 -9.2990 -9.2916 -9.2416 -9.2414 -9.2082 -9.2064 -5.4287 -5.4259 -1.0882 -1.0848 2.4663 2.5934 3.4676 3.5544 3.8226 3.8576 9.1420 9.1997 10.5099 10.5282 11.3640 11.3781 12.5099 12.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5163-0.7509 ( 2271 PWs) bands (ev): -11.8091 -11.8069 -11.7979 -11.7935 -9.3003 -9.2915 -9.2420 -9.2367 -9.2102 -9.2075 -5.3395 -5.3321 -1.2198 -1.2142 2.2605 2.4176 3.4670 3.6839 3.8078 4.0737 9.0394 9.4513 10.0462 10.9067 11.1654 11.3834 12.1619 12.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5163-0.5666 ( 2293 PWs) bands (ev): -11.8098 -11.8048 -11.7988 -11.7909 -9.2938 -9.2775 -9.2418 -9.2288 -9.2184 -9.2146 -5.3648 -5.3552 -1.5140 -1.5081 2.5861 2.8167 3.7701 3.9453 4.4108 4.6811 8.4279 8.7201 9.4135 10.0065 10.4521 10.8608 12.8894 12.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5163-0.3822 ( 2298 PWs) bands (ev): -11.8093 -11.8028 -11.7985 -11.7911 -9.2842 -9.2650 -9.2411 -9.2280 -9.2210 -9.2172 -5.4775 -5.4730 -1.7495 -1.7457 3.4692 3.7091 4.1832 4.2885 5.2600 5.4309 7.2882 7.5067 8.6277 8.9716 9.6107 10.0906 13.9356 14.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0960-0.0660 ( 2285 PWs) bands (ev): -11.8052 -11.8040 -11.8012 -11.7999 -9.2562 -9.2472 -9.2403 -9.2380 -9.2344 -9.2335 -6.3279 -6.3231 -0.3748 -0.3738 4.2581 4.3354 4.4931 4.5373 4.7529 4.8929 8.2699 8.6215 9.6584 10.4318 10.6194 10.7425 12.9403 12.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0960 0.1183 ( 2282 PWs) bands (ev): -11.8053 -11.8035 -11.8012 -11.8000 -9.2582 -9.2484 -9.2397 -9.2392 -9.2341 -9.2312 -6.2958 -6.2921 -0.4138 -0.4127 4.0611 4.1384 4.3630 4.3840 5.0645 5.1190 8.2205 8.3081 9.7771 10.1292 10.8244 10.9041 12.7822 12.8260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0960 0.3026 ( 2291 PWs) bands (ev): -11.8076 -11.8018 -11.8002 -11.7972 -9.2702 -9.2526 -9.2410 -9.2356 -9.2293 -9.2257 -6.0196 -6.0126 -0.8925 -0.8879 3.8205 3.9921 4.1349 4.2267 5.2110 5.2957 7.7857 8.0123 9.3266 9.8281 10.1027 10.8075 12.4450 12.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0960 0.4869 ( 2285 PWs) bands (ev): -11.8091 -11.8021 -11.7988 -11.7930 -9.2814 -9.2614 -9.2409 -9.2292 -9.2233 -9.2204 -5.6424 -5.6335 -1.4988 -1.4924 3.6236 3.9183 4.0036 4.1095 5.1600 5.3421 7.5091 7.8203 8.8274 9.4211 9.5753 10.3026 12.9706 13.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0960-0.6189 ( 2298 PWs) bands (ev): -11.8093 -11.8028 -11.7985 -11.7911 -9.2842 -9.2650 -9.2411 -9.2280 -9.2210 -9.2172 -5.4775 -5.4730 -1.7495 -1.7457 3.4692 3.7091 4.1832 4.2885 5.2600 5.4309 7.2882 7.5067 8.6277 8.9716 9.6107 10.0906 13.9356 14.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0960-0.4346 ( 2293 PWs) bands (ev): -11.8087 -11.8023 -11.7991 -11.7934 -9.2779 -9.2600 -9.2403 -9.2323 -9.2242 -9.2205 -5.7227 -5.7143 -1.4014 -1.3931 3.5585 3.7321 4.4431 4.4931 5.3527 5.4256 7.3364 7.5182 8.7074 8.9927 9.9645 10.1838 13.1963 13.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0960-0.2503 ( 2281 PWs) bands (ev): -11.8074 -11.8020 -11.8004 -11.7975 -9.2662 -9.2505 -9.2394 -9.2364 -9.2318 -9.2281 -6.1006 -6.0928 -0.7936 -0.7874 3.9372 4.0257 4.5306 4.5689 5.0358 5.2062 7.8171 8.1086 9.0799 9.7007 10.3506 10.4805 12.6619 12.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0761-0.1320 ( 2282 PWs) bands (ev): -11.8053 -11.8035 -11.8012 -11.8000 -9.2582 -9.2484 -9.2397 -9.2392 -9.2341 -9.2312 -6.2958 -6.2921 -0.4138 -0.4127 4.0611 4.1384 4.3630 4.3840 5.0645 5.1190 8.2205 8.3081 9.7771 10.1292 10.8244 10.9041 12.7822 12.8260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0761 0.0523 ( 2275 PWs) bands (ev): -11.8038 -11.8037 -11.8016 -11.8016 -9.2509 -9.2509 -9.2401 -9.2401 -9.2324 -9.2321 -6.3735 -6.3735 -0.3494 -0.3494 4.3662 4.3662 4.6295 4.6302 4.7741 4.7741 8.3672 8.3672 10.0528 10.0528 10.7478 10.7630 13.3217 13.3217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0761 0.2367 ( 2285 PWs) bands (ev): -11.8050 -11.8040 -11.8005 -11.7984 -9.2596 -9.2492 -9.2402 -9.2354 -9.2324 -9.2307 -6.1860 -6.1819 -0.7196 -0.7183 3.8873 3.9678 4.6243 4.6324 5.2929 5.3408 7.8592 7.8808 9.4598 9.6078 10.3547 10.4283 13.5210 13.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0761 0.4210 ( 2287 PWs) bands (ev): -11.8069 -11.8044 -11.7971 -11.7957 -9.2716 -9.2601 -9.2353 -9.2337 -9.2258 -9.2251 -5.8163 -5.8077 -1.3024 -1.2984 3.5017 3.6100 4.4878 4.5014 5.6731 5.6994 7.2128 7.2803 9.0016 9.1709 10.0771 10.1832 13.4594 13.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0761-0.6849 ( 2280 PWs) bands (ev): -11.8074 -11.8053 -11.7947 -11.7946 -9.2778 -9.2736 -9.2342 -9.2322 -9.2193 -9.2180 -5.5157 -5.5103 -1.7180 -1.7161 3.5575 3.6570 4.2489 4.2656 5.3627 5.4319 7.2047 7.3433 8.9020 9.0786 9.8071 9.8345 13.9910 14.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0761-0.5006 ( 2300 PWs) bands (ev): -11.8064 -11.8060 -11.7956 -11.7950 -9.2776 -9.2727 -9.2360 -9.2353 -9.2188 -9.2167 -5.6086 -5.6032 -1.5530 -1.5438 3.8864 3.9172 4.1560 4.1565 4.9492 5.0315 7.6066 7.6435 9.0417 9.0548 9.9521 9.9633 12.9673 13.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0761-0.3163 ( 2285 PWs) bands (ev): -11.8066 -11.8041 -11.7983 -11.7976 -9.2703 -9.2588 -9.2390 -9.2385 -9.2268 -9.2225 -5.9829 -5.9753 -0.9386 -0.9312 3.9491 4.0151 4.2411 4.2557 5.0036 5.0628 7.8569 7.9652 9.2760 9.6029 10.4860 10.5445 12.4459 12.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2482-0.1979 ( 2291 PWs) bands (ev): -11.8076 -11.8018 -11.8002 -11.7972 -9.2702 -9.2526 -9.2410 -9.2356 -9.2293 -9.2257 -6.0196 -6.0126 -0.8925 -0.8879 3.8205 3.9921 4.1349 4.2267 5.2110 5.2957 7.7857 8.0123 9.3266 9.8281 10.1027 10.8075 12.4450 12.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2482-0.0136 ( 2285 PWs) bands (ev): -11.8050 -11.8040 -11.8005 -11.7984 -9.2596 -9.2492 -9.2402 -9.2354 -9.2324 -9.2307 -6.1860 -6.1819 -0.7196 -0.7183 3.8873 3.9678 4.6243 4.6324 5.2929 5.3408 7.8592 7.8808 9.4598 9.6078 10.3547 10.4283 13.5210 13.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2482 0.1707 ( 2280 PWs) bands (ev): -11.8053 -11.8033 -11.8004 -11.7984 -9.2643 -9.2517 -9.2387 -9.2377 -9.2301 -9.2274 -6.1065 -6.1050 -0.8252 -0.8249 3.8239 4.0430 4.2375 4.2991 5.3529 5.3785 7.6965 8.0720 9.3760 9.6899 10.4724 10.5074 12.9222 12.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2482 0.3550 ( 2281 PWs) bands (ev): -11.8079 -11.8020 -11.7991 -11.7965 -9.2782 -9.2576 -9.2401 -9.2344 -9.2263 -9.2222 -5.8231 -5.8176 -1.1324 -1.1302 3.2496 3.4767 3.9388 4.1301 5.2309 5.3409 7.7987 8.2623 9.2677 9.6917 10.2652 10.6386 13.0072 13.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2482-0.7509 ( 2294 PWs) bands (ev): -11.8095 -11.8027 -11.7983 -11.7935 -9.2886 -9.2698 -9.2379 -9.2303 -9.2214 -9.2186 -5.5039 -5.4956 -1.4840 -1.4802 3.0285 3.2211 3.4944 3.6412 5.2837 5.3695 7.7484 8.0613 9.4549 9.7170 10.3022 10.6558 13.4561 13.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2482-0.5666 ( 2292 PWs) bands (ev): -11.8090 -11.8042 -11.7983 -11.7922 -9.2886 -9.2757 -9.2384 -9.2327 -9.2185 -9.2144 -5.4305 -5.4253 -1.5693 -1.5657 3.0666 3.2876 3.5236 3.6772 5.1209 5.1438 7.8412 7.9993 9.4681 9.6606 10.3006 10.3559 13.4865 13.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2482-0.3822 ( 2290 PWs) bands (ev): -11.8088 -11.8027 -11.7992 -11.7942 -9.2822 -9.2666 -9.2400 -9.2362 -9.2211 -9.2174 -5.6904 -5.6829 -1.2737 -1.2656 3.3008 3.5372 4.0554 4.2023 4.8118 4.9191 8.0409 8.1107 9.2948 9.4951 10.1605 10.5650 12.6599 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4203-0.2639 ( 2285 PWs) bands (ev): -11.8091 -11.8021 -11.7988 -11.7930 -9.2814 -9.2614 -9.2409 -9.2292 -9.2233 -9.2204 -5.6424 -5.6335 -1.4988 -1.4924 3.6236 3.9183 4.0036 4.1095 5.1600 5.3421 7.5091 7.8203 8.8274 9.4211 9.5753 10.3026 12.9706 13.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4203-0.0796 ( 2287 PWs) bands (ev): -11.8069 -11.8044 -11.7971 -11.7957 -9.2716 -9.2601 -9.2353 -9.2337 -9.2258 -9.2251 -5.8163 -5.8077 -1.3024 -1.2984 3.5017 3.6100 4.4878 4.5014 5.6731 5.6994 7.2128 7.2803 9.0016 9.1709 10.0771 10.1832 13.4594 13.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4203 0.1047 ( 2281 PWs) bands (ev): -11.8079 -11.8020 -11.7991 -11.7965 -9.2782 -9.2576 -9.2401 -9.2344 -9.2263 -9.2222 -5.8231 -5.8176 -1.1324 -1.1302 3.2496 3.4767 3.9388 4.1301 5.2309 5.3409 7.7987 8.2623 9.2677 9.6917 10.2652 10.6386 13.0072 13.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4203 0.2890 ( 2271 PWs) bands (ev): -11.8085 -11.8031 -11.7978 -11.7974 -9.2888 -9.2702 -9.2402 -9.2401 -9.2179 -9.2146 -5.6628 -5.6598 -1.1058 -1.1044 2.7890 3.0763 3.7727 3.8689 4.4243 4.5781 8.6377 9.0460 9.7199 10.1470 10.7853 10.8365 12.5465 12.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4203-0.8168 ( 2283 PWs) bands (ev): -11.8100 -11.8037 -11.7981 -11.7947 -9.2976 -9.2800 -9.2395 -9.2358 -9.2151 -9.2126 -5.4410 -5.4340 -1.2396 -1.2367 2.4747 2.6816 3.2392 3.3442 4.6137 4.7334 8.7647 8.9701 10.0398 10.3632 10.7820 11.0100 12.8306 12.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4203-0.6325 ( 2293 PWs) bands (ev): -11.8094 -11.8061 -11.7983 -11.7912 -9.2958 -9.2829 -9.2383 -9.2293 -9.2185 -9.2147 -5.3232 -5.3133 -1.4504 -1.4454 2.4579 2.6939 3.1384 3.3179 4.9694 5.0574 8.3028 8.4172 9.9469 10.3872 10.6499 10.8183 13.3981 13.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4203-0.4482 ( 2292 PWs) bands (ev): -11.8096 -11.8040 -11.7992 -11.7905 -9.2897 -9.2723 -9.2422 -9.2288 -9.2199 -9.2163 -5.4170 -5.4088 -1.5677 -1.5631 2.8086 3.1155 3.7600 3.9863 4.9131 5.0457 7.9704 8.0216 9.3815 9.7217 10.1146 10.6489 13.3076 13.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6122 0.1320 ( 2298 PWs) bands (ev): -11.8093 -11.8028 -11.7985 -11.7911 -9.2842 -9.2650 -9.2411 -9.2280 -9.2210 -9.2172 -5.4775 -5.4730 -1.7495 -1.7457 3.4692 3.7091 4.1832 4.2885 5.2600 5.4309 7.2882 7.5067 8.6277 8.9716 9.6107 10.0906 13.9356 14.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6122 0.3163 ( 2280 PWs) bands (ev): -11.8074 -11.8053 -11.7947 -11.7946 -9.2778 -9.2736 -9.2342 -9.2322 -9.2193 -9.2180 -5.5157 -5.5103 -1.7180 -1.7161 3.5575 3.6570 4.2489 4.2656 5.3627 5.4319 7.2047 7.3433 8.9020 9.0786 9.8071 9.8345 13.9910 14.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6122 0.5006 ( 2294 PWs) bands (ev): -11.8095 -11.8027 -11.7983 -11.7935 -9.2886 -9.2698 -9.2379 -9.2303 -9.2214 -9.2186 -5.5039 -5.4956 -1.4840 -1.4802 3.0285 3.2211 3.4944 3.6412 5.2837 5.3695 7.7484 8.0613 9.4549 9.7170 10.3022 10.6558 13.4562 13.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6122 0.6849 ( 2283 PWs) bands (ev): -11.8100 -11.8037 -11.7981 -11.7947 -9.2976 -9.2800 -9.2395 -9.2358 -9.2151 -9.2126 -5.4410 -5.4340 -1.2396 -1.2367 2.4747 2.6816 3.2392 3.3442 4.6137 4.7334 8.7647 8.9701 10.0398 10.3632 10.7820 11.0100 12.8306 12.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6122-0.4210 ( 2284 PWs) bands (ev): -11.8090 -11.8059 -11.7966 -11.7963 -9.2990 -9.2910 -9.2408 -9.2401 -9.2087 -9.2075 -5.3754 -5.3727 -1.1888 -1.1857 2.2688 2.4074 3.5591 3.6259 3.9868 4.0447 9.0311 9.0330 10.5412 10.5880 11.3004 11.3012 12.4807 12.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6122-0.2367 ( 2285 PWs) bands (ev): -11.8089 -11.8062 -11.7980 -11.7932 -9.2961 -9.2871 -9.2399 -9.2362 -9.2131 -9.2099 -5.3684 -5.3619 -1.3313 -1.3273 2.5298 2.7102 3.2735 3.4119 4.4519 4.5409 8.7386 8.8823 10.0468 10.4224 10.7136 10.9780 12.7721 12.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6122-0.0523 ( 2292 PWs) bands (ev): -11.8096 -11.8040 -11.7992 -11.7905 -9.2897 -9.2723 -9.2422 -9.2288 -9.2199 -9.2163 -5.4170 -5.4088 -1.5677 -1.5631 2.8086 3.1155 3.7600 3.9863 4.9131 5.0457 7.9704 8.0216 9.3815 9.7217 10.1146 10.6489 13.3076 13.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4401 0.0660 ( 2293 PWs) bands (ev): -11.8087 -11.8023 -11.7991 -11.7934 -9.2779 -9.2600 -9.2403 -9.2323 -9.2242 -9.2205 -5.7227 -5.7143 -1.4014 -1.3931 3.5585 3.7321 4.4431 4.4931 5.3527 5.4256 7.3364 7.5182 8.7074 8.9927 9.9645 10.1838 13.1963 13.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4401 0.2503 ( 2300 PWs) bands (ev): -11.8064 -11.8060 -11.7956 -11.7950 -9.2776 -9.2727 -9.2360 -9.2353 -9.2188 -9.2167 -5.6086 -5.6032 -1.5530 -1.5438 3.8864 3.9172 4.1560 4.1565 4.9492 5.0315 7.6066 7.6435 9.0417 9.0548 9.9521 9.9633 12.9673 13.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4401 0.4346 ( 2292 PWs) bands (ev): -11.8090 -11.8042 -11.7983 -11.7922 -9.2886 -9.2757 -9.2384 -9.2327 -9.2185 -9.2144 -5.4305 -5.4253 -1.5693 -1.5657 3.0666 3.2876 3.5236 3.6772 5.1209 5.1438 7.8412 7.9993 9.4681 9.6606 10.3006 10.3559 13.4865 13.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4401 0.6189 ( 2293 PWs) bands (ev): -11.8094 -11.8061 -11.7983 -11.7912 -9.2958 -9.2829 -9.2383 -9.2293 -9.2185 -9.2147 -5.3232 -5.3133 -1.4504 -1.4454 2.4579 2.6939 3.1384 3.3179 4.9694 5.0574 8.3028 8.4172 9.9469 10.3872 10.6499 10.8183 13.3981 13.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4401-0.4869 ( 2285 PWs) bands (ev): -11.8089 -11.8062 -11.7980 -11.7932 -9.2961 -9.2871 -9.2399 -9.2362 -9.2131 -9.2099 -5.3684 -5.3619 -1.3313 -1.3273 2.5298 2.7102 3.2735 3.4119 4.4519 4.5409 8.7386 8.8823 10.0468 10.4224 10.7136 10.9780 12.7721 12.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4401-0.3026 ( 2282 PWs) bands (ev): -11.8073 -11.8060 -11.7965 -11.7964 -9.2889 -9.2828 -9.2401 -9.2398 -9.2130 -9.2108 -5.5335 -5.5296 -1.2684 -1.2590 3.1401 3.2036 3.7332 3.7650 4.1637 4.1879 8.6708 8.7629 9.8680 9.9957 10.7778 10.8008 12.3521 12.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4401-0.1183 ( 2290 PWs) bands (ev): -11.8088 -11.8027 -11.7992 -11.7942 -9.2822 -9.2666 -9.2400 -9.2362 -9.2211 -9.2174 -5.6904 -5.6829 -1.2737 -1.2656 3.3008 3.5372 4.0554 4.2023 4.8118 4.9191 8.0409 8.1107 9.2948 9.4951 10.1605 10.5650 12.6599 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2681 0.0000 ( 2281 PWs) bands (ev): -11.8074 -11.8020 -11.8004 -11.7975 -9.2662 -9.2505 -9.2394 -9.2364 -9.2318 -9.2281 -6.1006 -6.0928 -0.7936 -0.7874 3.9372 4.0257 4.5306 4.5689 5.0358 5.2062 7.8171 8.1086 9.0799 9.7007 10.3506 10.4805 12.6619 12.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2681 0.1843 ( 2285 PWs) bands (ev): -11.8066 -11.8041 -11.7983 -11.7976 -9.2703 -9.2588 -9.2390 -9.2385 -9.2268 -9.2225 -5.9829 -5.9753 -0.9386 -0.9312 3.9491 4.0151 4.2411 4.2557 5.0036 5.0628 7.8569 7.9652 9.2760 9.6029 10.4860 10.5445 12.4459 12.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2681 0.3686 ( 2290 PWs) bands (ev): -11.8088 -11.8027 -11.7992 -11.7942 -9.2822 -9.2666 -9.2400 -9.2362 -9.2211 -9.2174 -5.6904 -5.6829 -1.2737 -1.2656 3.3008 3.5372 4.0554 4.2023 4.8118 4.9191 8.0409 8.1107 9.2948 9.4951 10.1605 10.5650 12.6599 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2681 0.5529 ( 2292 PWs) bands (ev): -11.8096 -11.8040 -11.7992 -11.7905 -9.2897 -9.2723 -9.2422 -9.2288 -9.2199 -9.2163 -5.4170 -5.4088 -1.5677 -1.5631 2.8086 3.1155 3.7600 3.9863 4.9131 5.0457 7.9704 8.0216 9.3815 9.7217 10.1146 10.6489 13.3076 13.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2681-0.5529 ( 2292 PWs) bands (ev): -11.8096 -11.8040 -11.7992 -11.7905 -9.2897 -9.2723 -9.2422 -9.2288 -9.2199 -9.2163 -5.4170 -5.4088 -1.5677 -1.5631 2.8086 3.1155 3.7600 3.9863 4.9131 5.0457 7.9704 8.0216 9.3815 9.7217 10.1146 10.6489 13.3076 13.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2681-0.3686 ( 2290 PWs) bands (ev): -11.8088 -11.8027 -11.7992 -11.7942 -9.2822 -9.2666 -9.2400 -9.2362 -9.2211 -9.2174 -5.6904 -5.6829 -1.2737 -1.2656 3.3008 3.5372 4.0554 4.2023 4.8118 4.9191 8.0409 8.1107 9.2948 9.4951 10.1605 10.5650 12.6599 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2681-0.1843 ( 2285 PWs) bands (ev): -11.8066 -11.8041 -11.7983 -11.7976 -9.2703 -9.2588 -9.2390 -9.2385 -9.2268 -9.2225 -5.9829 -5.9753 -0.9386 -0.9312 3.9491 4.0151 4.2411 4.2557 5.0036 5.0628 7.8569 7.9652 9.2760 9.6029 10.4860 10.5445 12.4459 12.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1919-0.1320 ( 2287 PWs) bands (ev): -11.8065 -11.8046 -11.7976 -11.7964 -9.2671 -9.2574 -9.2352 -9.2349 -9.2287 -9.2258 -5.9679 -5.9586 -1.1111 -1.1045 4.2426 4.2898 4.4416 4.4602 5.1489 5.3378 7.4964 7.7463 8.7939 9.3610 9.9083 9.9695 12.9784 13.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1919 0.0523 ( 2291 PWs) bands (ev): -11.8076 -11.8018 -11.8002 -11.7972 -9.2702 -9.2526 -9.2410 -9.2356 -9.2293 -9.2257 -6.0196 -6.0126 -0.8925 -0.8879 3.8205 3.9921 4.1349 4.2267 5.2110 5.2957 7.7857 8.0123 9.3266 9.8281 10.1027 10.8075 12.4450 12.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1919 0.2367 ( 2288 PWs) bands (ev): -11.8076 -11.8031 -11.7983 -11.7983 -9.2805 -9.2652 -9.2411 -9.2407 -9.2214 -9.2174 -5.8542 -5.8494 -0.9218 -0.9173 3.3271 3.6250 3.8390 3.9498 4.5706 4.7044 8.4597 8.6181 9.6931 9.7780 10.9272 10.9325 12.3298 12.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1919 0.4210 ( 2278 PWs) bands (ev): -11.8095 -11.8032 -11.7989 -11.7947 -9.2919 -9.2751 -9.2417 -9.2365 -9.2161 -9.2134 -5.5674 -5.5602 -1.2065 -1.2006 2.8916 3.1730 3.6332 3.7785 4.2347 4.4548 8.7683 9.0326 9.7278 9.9673 10.5518 11.2906 12.1083 12.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1919-0.6849 ( 2293 PWs) bands (ev): -11.8098 -11.8048 -11.7988 -11.7909 -9.2938 -9.2775 -9.2418 -9.2288 -9.2184 -9.2146 -5.3648 -5.3552 -1.5140 -1.5081 2.5861 2.8167 3.7701 3.9453 4.4108 4.6811 8.4279 8.7201 9.4135 10.0065 10.4521 10.8608 12.8894 12.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1919-0.5006 ( 2291 PWs) bands (ev): -11.8095 -11.8036 -11.7994 -11.7904 -9.2874 -9.2701 -9.2418 -9.2293 -9.2206 -9.2175 -5.4404 -5.4331 -1.5824 -1.5798 2.8006 3.0130 4.1366 4.2802 4.9277 5.1412 7.8343 7.9062 9.0635 9.2652 10.3708 10.3914 14.0251 14.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1919-0.3163 ( 2293 PWs) bands (ev): -11.8087 -11.8023 -11.7991 -11.7934 -9.2779 -9.2600 -9.2403 -9.2323 -9.2242 -9.2205 -5.7227 -5.7143 -1.4014 -1.3931 3.5585 3.7321 4.4431 4.4931 5.3527 5.4256 7.3364 7.5182 8.7074 8.9927 9.9645 10.1838 13.1963 13.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0198-0.1979 ( 2291 PWs) bands (ev): -11.8076 -11.8018 -11.8002 -11.7972 -9.2702 -9.2526 -9.2410 -9.2356 -9.2293 -9.2257 -6.0196 -6.0126 -0.8925 -0.8879 3.8205 3.9921 4.1349 4.2267 5.2110 5.2957 7.7857 8.0123 9.3266 9.8281 10.1027 10.8075 12.4450 12.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0198-0.0136 ( 2285 PWs) bands (ev): -11.8050 -11.8040 -11.8005 -11.7984 -9.2596 -9.2492 -9.2402 -9.2354 -9.2324 -9.2307 -6.1860 -6.1819 -0.7196 -0.7183 3.8873 3.9678 4.6243 4.6324 5.2929 5.3408 7.8592 7.8808 9.4598 9.6078 10.3547 10.4283 13.5210 13.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0198 0.1707 ( 2280 PWs) bands (ev): -11.8053 -11.8033 -11.8004 -11.7984 -9.2643 -9.2517 -9.2387 -9.2377 -9.2301 -9.2274 -6.1065 -6.1050 -0.8252 -0.8249 3.8239 4.0430 4.2375 4.2991 5.3529 5.3785 7.6965 8.0720 9.3760 9.6899 10.4724 10.5074 12.9221 12.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0198 0.3550 ( 2281 PWs) bands (ev): -11.8079 -11.8020 -11.7991 -11.7965 -9.2782 -9.2576 -9.2401 -9.2344 -9.2263 -9.2222 -5.8231 -5.8176 -1.1324 -1.1302 3.2496 3.4767 3.9388 4.1301 5.2309 5.3409 7.7987 8.2623 9.2677 9.6917 10.2652 10.6386 13.0072 13.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0198-0.7509 ( 2294 PWs) bands (ev): -11.8095 -11.8027 -11.7983 -11.7935 -9.2886 -9.2698 -9.2379 -9.2303 -9.2214 -9.2186 -5.5039 -5.4956 -1.4840 -1.4802 3.0285 3.2211 3.4944 3.6412 5.2837 5.3695 7.7484 8.0613 9.4549 9.7170 10.3022 10.6558 13.4562 13.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0198-0.5666 ( 2292 PWs) bands (ev): -11.8090 -11.8042 -11.7983 -11.7922 -9.2886 -9.2757 -9.2384 -9.2327 -9.2185 -9.2144 -5.4305 -5.4253 -1.5693 -1.5657 3.0666 3.2876 3.5236 3.6772 5.1209 5.1438 7.8412 7.9993 9.4681 9.6606 10.3006 10.3559 13.4865 13.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0198-0.3822 ( 2290 PWs) bands (ev): -11.8088 -11.8027 -11.7992 -11.7942 -9.2822 -9.2666 -9.2400 -9.2362 -9.2211 -9.2174 -5.6904 -5.6829 -1.2737 -1.2656 3.3008 3.5372 4.0554 4.2023 4.8118 4.9191 8.0409 8.1107 9.2948 9.4951 10.1605 10.5650 12.6599 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1523-0.2639 ( 2288 PWs) bands (ev): -11.8076 -11.8031 -11.7983 -11.7983 -9.2805 -9.2652 -9.2411 -9.2407 -9.2214 -9.2174 -5.8542 -5.8494 -0.9218 -0.9173 3.3271 3.6250 3.8390 3.9498 4.5706 4.7044 8.4597 8.6181 9.6931 9.7780 10.9272 10.9325 12.3298 12.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1523-0.0796 ( 2280 PWs) bands (ev): -11.8053 -11.8033 -11.8004 -11.7984 -9.2643 -9.2517 -9.2387 -9.2377 -9.2301 -9.2274 -6.1065 -6.1050 -0.8252 -0.8249 3.8239 4.0430 4.2375 4.2991 5.3529 5.3785 7.6965 8.0720 9.3760 9.6899 10.4724 10.5074 12.9222 12.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1523 0.1047 ( 2275 PWs) bands (ev): -11.8041 -11.8039 -11.7993 -11.7993 -9.2547 -9.2547 -9.2362 -9.2362 -9.2293 -9.2290 -6.1441 -6.1441 -0.9838 -0.9838 4.4933 4.4933 4.6853 4.6862 5.1599 5.1599 7.6857 7.6857 9.1942 9.1942 9.9741 9.9846 13.3568 13.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1523 0.2890 ( 2282 PWs) bands (ev): -11.8050 -11.8040 -11.7995 -11.7964 -9.2656 -9.2526 -9.2375 -9.2336 -9.2292 -9.2274 -5.9492 -5.9470 -1.2023 -1.2016 3.5851 3.7383 4.6356 4.6536 5.6902 5.7216 7.1935 7.5272 8.9994 9.1442 10.0659 10.1138 13.9877 14.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1523-0.8168 ( 2275 PWs) bands (ev): -11.8076 -11.8039 -11.7971 -11.7955 -9.2808 -9.2650 -9.2361 -9.2353 -9.2225 -9.2211 -5.6273 -5.6211 -1.4018 -1.3996 2.7966 2.9644 4.2782 4.3044 5.2920 5.3730 7.6914 7.7515 9.3965 9.3973 10.4601 10.4861 14.3062 14.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1523-0.6325 ( 2286 PWs) bands (ev): -11.8082 -11.8052 -11.7957 -11.7956 -9.2889 -9.2824 -9.2381 -9.2365 -9.2139 -9.2129 -5.4157 -5.4117 -1.4840 -1.4819 2.6970 2.8273 3.8856 3.9197 4.5631 4.6433 8.2719 8.3622 9.8215 9.9413 10.6653 10.7119 12.9783 12.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1523-0.4482 ( 2282 PWs) bands (ev): -11.8074 -11.8060 -11.7965 -11.7964 -9.2889 -9.2828 -9.2401 -9.2398 -9.2130 -9.2108 -5.5335 -5.5296 -1.2684 -1.2590 3.1401 3.2036 3.7332 3.7650 4.1637 4.1879 8.6708 8.7629 9.8680 9.9957 10.7778 10.8008 12.3521 12.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3244-0.3299 ( 2278 PWs) bands (ev): -11.8095 -11.8032 -11.7989 -11.7947 -9.2919 -9.2751 -9.2417 -9.2365 -9.2161 -9.2134 -5.5674 -5.5602 -1.2065 -1.2006 2.8916 3.1730 3.6332 3.7785 4.2347 4.4548 8.7683 9.0326 9.7278 9.9673 10.5518 11.2906 12.1083 12.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3244-0.1456 ( 2281 PWs) bands (ev): -11.8079 -11.8020 -11.7991 -11.7965 -9.2782 -9.2576 -9.2401 -9.2344 -9.2263 -9.2222 -5.8231 -5.8176 -1.1324 -1.1302 3.2496 3.4767 3.9388 4.1301 5.2309 5.3409 7.7987 8.2623 9.2677 9.6917 10.2652 10.6386 13.0072 13.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3244 0.0387 ( 2282 PWs) bands (ev): -11.8050 -11.8040 -11.7995 -11.7964 -9.2656 -9.2526 -9.2375 -9.2336 -9.2292 -9.2274 -5.9492 -5.9470 -1.2023 -1.2016 3.5851 3.7383 4.6356 4.6536 5.6902 5.7216 7.1935 7.5272 8.9994 9.1442 10.0659 10.1138 13.9877 14.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3244 0.2230 ( 2273 PWs) bands (ev): -11.8054 -11.8037 -11.7993 -11.7962 -9.2694 -9.2547 -9.2361 -9.2354 -9.2270 -9.2250 -5.8754 -5.8751 -1.3057 -1.3037 3.6679 3.9299 4.2907 4.3515 5.4285 5.4794 7.3562 8.0668 8.8068 9.5119 9.9649 10.0309 13.3886 13.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3244-0.8828 ( 2266 PWs) bands (ev): -11.8081 -11.8026 -11.7982 -11.7957 -9.2840 -9.2614 -9.2377 -9.2330 -9.2250 -9.2211 -5.6469 -5.6431 -1.3487 -1.3464 2.8873 3.1710 3.6825 3.9201 5.4281 5.4788 7.7000 8.1826 9.4060 9.9148 10.2522 10.4622 13.8046 13.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3244-0.6985 ( 2282 PWs) bands (ev): -11.8098 -11.8036 -11.7977 -11.7943 -9.2956 -9.2779 -9.2356 -9.2344 -9.2181 -9.2155 -5.4113 -5.4041 -1.3624 -1.3605 2.4913 2.6801 3.1623 3.3087 5.1513 5.1925 8.2281 8.3761 10.0978 10.1626 10.7422 10.8331 13.5982 13.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3244-0.5142 ( 2285 PWs) bands (ev): -11.8089 -11.8062 -11.7980 -11.7932 -9.2961 -9.2871 -9.2399 -9.2362 -9.2131 -9.2099 -5.3684 -5.3619 -1.3313 -1.3273 2.5298 2.7102 3.2735 3.4119 4.4519 4.5409 8.7386 8.8823 10.0468 10.4224 10.7136 10.9780 12.7721 12.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7082 0.0660 ( 2293 PWs) bands (ev): -11.8098 -11.8048 -11.7988 -11.7909 -9.2938 -9.2775 -9.2418 -9.2288 -9.2184 -9.2146 -5.3648 -5.3552 -1.5140 -1.5081 2.5861 2.8167 3.7701 3.9453 4.4108 4.6811 8.4279 8.7201 9.4135 10.0065 10.4521 10.8608 12.8894 12.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7082 0.2503 ( 2294 PWs) bands (ev): -11.8095 -11.8027 -11.7983 -11.7935 -9.2886 -9.2698 -9.2379 -9.2303 -9.2214 -9.2186 -5.5039 -5.4956 -1.4840 -1.4802 3.0285 3.2211 3.4944 3.6412 5.2837 5.3695 7.7484 8.0613 9.4549 9.7170 10.3022 10.6558 13.4561 13.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7082 0.4346 ( 2275 PWs) bands (ev): -11.8076 -11.8039 -11.7971 -11.7955 -9.2808 -9.2650 -9.2361 -9.2353 -9.2225 -9.2211 -5.6273 -5.6211 -1.4018 -1.3996 2.7966 2.9644 4.2782 4.3044 5.2920 5.3730 7.6914 7.7515 9.3965 9.3973 10.4601 10.4861 14.3062 14.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7082 0.6189 ( 2266 PWs) bands (ev): -11.8081 -11.8026 -11.7982 -11.7957 -9.2840 -9.2614 -9.2377 -9.2330 -9.2250 -9.2211 -5.6469 -5.6431 -1.3487 -1.3464 2.8873 3.1710 3.6825 3.9201 5.4281 5.4788 7.7000 8.1826 9.4060 9.9148 10.2522 10.4622 13.8046 13.8799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7082-0.4869 ( 2281 PWs) bands (ev): -11.8083 -11.8036 -11.7974 -11.7961 -9.2886 -9.2697 -9.2380 -9.2378 -9.2189 -9.2164 -5.5538 -5.5500 -1.3293 -1.3281 2.5539 2.7718 3.9654 4.0178 4.7284 4.8531 8.3059 8.5510 9.8050 10.0207 10.6137 10.6248 13.1346 13.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7082-0.3026 ( 2282 PWs) bands (ev): -11.8098 -11.8036 -11.7977 -11.7943 -9.2956 -9.2779 -9.2356 -9.2344 -9.2181 -9.2155 -5.4113 -5.4041 -1.3624 -1.3605 2.4913 2.6801 3.1623 3.3087 5.1513 5.1925 8.2281 8.3761 10.0978 10.1626 10.7422 10.8331 13.5982 13.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7082-0.1183 ( 2293 PWs) bands (ev): -11.8094 -11.8061 -11.7983 -11.7912 -9.2958 -9.2829 -9.2383 -9.2293 -9.2185 -9.2147 -5.3232 -5.3133 -1.4504 -1.4454 2.4579 2.6939 3.1384 3.3179 4.9694 5.0574 8.3028 8.4172 9.9469 10.3872 10.6499 10.8183 13.3981 13.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5361 0.0000 ( 2291 PWs) bands (ev): -11.8095 -11.8036 -11.7994 -11.7904 -9.2874 -9.2701 -9.2418 -9.2293 -9.2206 -9.2175 -5.4404 -5.4331 -1.5824 -1.5798 2.8006 3.0130 4.1366 4.2802 4.9277 5.1412 7.8343 7.9062 9.0635 9.2652 10.3708 10.3914 14.0251 14.2575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5361 0.1843 ( 2292 PWs) bands (ev): -11.8090 -11.8042 -11.7983 -11.7922 -9.2886 -9.2757 -9.2384 -9.2327 -9.2185 -9.2144 -5.4305 -5.4253 -1.5693 -1.5657 3.0666 3.2876 3.5236 3.6772 5.1209 5.1438 7.8412 7.9993 9.4681 9.6606 10.3006 10.3559 13.4865 13.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5361 0.3686 ( 2286 PWs) bands (ev): -11.8082 -11.8052 -11.7957 -11.7956 -9.2889 -9.2824 -9.2381 -9.2365 -9.2139 -9.2129 -5.4157 -5.4117 -1.4840 -1.4819 2.6970 2.8273 3.8856 3.9197 4.5631 4.6434 8.2719 8.3622 9.8215 9.9413 10.6653 10.7119 12.9783 12.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5361 0.5529 ( 2282 PWs) bands (ev): -11.8098 -11.8036 -11.7977 -11.7943 -9.2956 -9.2779 -9.2356 -9.2344 -9.2181 -9.2155 -5.4113 -5.4041 -1.3624 -1.3605 2.4913 2.6801 3.1623 3.3087 5.1513 5.1925 8.2281 8.3761 10.0978 10.1626 10.7422 10.8331 13.5982 13.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5361-0.5529 ( 2282 PWs) bands (ev): -11.8098 -11.8036 -11.7977 -11.7943 -9.2956 -9.2779 -9.2356 -9.2344 -9.2181 -9.2155 -5.4113 -5.4041 -1.3624 -1.3605 2.4913 2.6801 3.1623 3.3087 5.1513 5.1925 8.2281 8.3761 10.0978 10.1626 10.7422 10.8331 13.5982 13.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5361-0.3686 ( 2286 PWs) bands (ev): -11.8082 -11.8052 -11.7957 -11.7956 -9.2889 -9.2824 -9.2381 -9.2365 -9.2139 -9.2129 -5.4157 -5.4117 -1.4840 -1.4819 2.6970 2.8273 3.8856 3.9197 4.5631 4.6434 8.2719 8.3622 9.8215 9.9413 10.6653 10.7119 12.9783 12.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5361-0.1843 ( 2292 PWs) bands (ev): -11.8090 -11.8042 -11.7983 -11.7922 -9.2886 -9.2757 -9.2384 -9.2327 -9.2185 -9.2144 -5.4305 -5.4253 -1.5693 -1.5657 3.0666 3.2876 3.5236 3.6772 5.1209 5.1438 7.8412 7.9993 9.4681 9.6606 10.3006 10.3559 13.4865 13.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3640-0.0660 ( 2293 PWs) bands (ev): -11.8087 -11.8023 -11.7991 -11.7934 -9.2779 -9.2600 -9.2403 -9.2323 -9.2242 -9.2205 -5.7227 -5.7143 -1.4014 -1.3931 3.5585 3.7321 4.4431 4.4931 5.3527 5.4256 7.3364 7.5182 8.7074 8.9927 9.9645 10.1838 13.1963 13.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3640 0.1183 ( 2290 PWs) bands (ev): -11.8088 -11.8027 -11.7992 -11.7942 -9.2822 -9.2666 -9.2400 -9.2362 -9.2211 -9.2174 -5.6904 -5.6829 -1.2737 -1.2656 3.3008 3.5372 4.0554 4.2023 4.8118 4.9191 8.0409 8.1107 9.2948 9.4951 10.1605 10.5650 12.6599 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3640 0.3026 ( 2282 PWs) bands (ev): -11.8073 -11.8060 -11.7965 -11.7964 -9.2889 -9.2828 -9.2401 -9.2398 -9.2130 -9.2108 -5.5335 -5.5296 -1.2684 -1.2590 3.1401 3.2036 3.7332 3.7650 4.1637 4.1879 8.6708 8.7629 9.8680 9.9957 10.7778 10.8008 12.3521 12.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3640 0.4869 ( 2285 PWs) bands (ev): -11.8089 -11.8062 -11.7980 -11.7932 -9.2961 -9.2871 -9.2399 -9.2362 -9.2131 -9.2099 -5.3684 -5.3619 -1.3313 -1.3273 2.5298 2.7102 3.2735 3.4119 4.4519 4.5409 8.7386 8.8823 10.0468 10.4224 10.7136 10.9780 12.7721 12.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3640-0.6189 ( 2293 PWs) bands (ev): -11.8094 -11.8061 -11.7983 -11.7912 -9.2958 -9.2829 -9.2383 -9.2293 -9.2185 -9.2147 -5.3232 -5.3133 -1.4504 -1.4454 2.4579 2.6939 3.1384 3.3179 4.9694 5.0574 8.3028 8.4172 9.9469 10.3872 10.6499 10.8183 13.3981 13.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3640-0.4346 ( 2292 PWs) bands (ev): -11.8090 -11.8042 -11.7983 -11.7922 -9.2886 -9.2757 -9.2384 -9.2327 -9.2185 -9.2144 -5.4305 -5.4253 -1.5693 -1.5657 3.0666 3.2876 3.5236 3.6772 5.1209 5.1438 7.8412 7.9993 9.4681 9.6606 10.3006 10.3559 13.4865 13.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3640-0.2503 ( 2300 PWs) bands (ev): -11.8064 -11.8060 -11.7956 -11.7950 -9.2776 -9.2727 -9.2360 -9.2353 -9.2188 -9.2167 -5.6086 -5.6032 -1.5530 -1.5438 3.8864 3.9172 4.1560 4.1565 4.9492 5.0315 7.6066 7.6435 9.0417 9.0548 9.9521 9.9633 12.9673 13.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2879-0.1979 ( 2295 PWs) bands (ev): -11.8067 -11.8058 -11.7946 -11.7941 -9.2736 -9.2698 -9.2320 -9.2315 -9.2212 -9.2196 -5.6003 -5.5943 -1.7415 -1.7356 4.2366 4.2498 4.4142 4.4176 5.6061 5.7224 6.8673 6.8994 8.3884 8.5721 9.3968 9.4195 13.8714 13.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2879-0.0136 ( 2285 PWs) bands (ev): -11.8091 -11.8021 -11.7988 -11.7930 -9.2814 -9.2614 -9.2409 -9.2292 -9.2233 -9.2204 -5.6424 -5.6335 -1.4988 -1.4924 3.6236 3.9183 4.0036 4.1095 5.1600 5.3421 7.5091 7.8203 8.8274 9.4211 9.5753 10.3026 12.9706 13.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2879 0.1707 ( 2278 PWs) bands (ev): -11.8095 -11.8032 -11.7989 -11.7947 -9.2919 -9.2751 -9.2417 -9.2365 -9.2161 -9.2134 -5.5674 -5.5602 -1.2065 -1.2006 2.8916 3.1730 3.6332 3.7785 4.2347 4.4548 8.7683 9.0326 9.7278 9.9673 10.5518 11.2906 12.1083 12.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2879 0.3550 ( 2266 PWs) bands (ev): -11.8088 -11.8062 -11.7970 -11.7966 -9.2990 -9.2916 -9.2416 -9.2414 -9.2082 -9.2064 -5.4287 -5.4259 -1.0882 -1.0848 2.4663 2.5934 3.4676 3.5544 3.8226 3.8576 9.1420 9.1997 10.5099 10.5282 11.3640 11.3781 12.5099 12.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2879-0.7509 ( 2271 PWs) bands (ev): -11.8091 -11.8069 -11.7979 -11.7935 -9.3003 -9.2915 -9.2420 -9.2367 -9.2102 -9.2075 -5.3395 -5.3321 -1.2198 -1.2142 2.2605 2.4176 3.4670 3.6839 3.8078 4.0737 9.0394 9.4513 10.0462 10.9067 11.1654 11.3834 12.1619 12.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2879-0.5666 ( 2293 PWs) bands (ev): -11.8098 -11.8048 -11.7988 -11.7909 -9.2938 -9.2775 -9.2418 -9.2288 -9.2184 -9.2146 -5.3648 -5.3552 -1.5140 -1.5081 2.5861 2.8167 3.7701 3.9453 4.4108 4.6811 8.4279 8.7201 9.4135 10.0065 10.4521 10.8608 12.8894 12.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2879-0.3822 ( 2298 PWs) bands (ev): -11.8093 -11.8028 -11.7985 -11.7911 -9.2842 -9.2650 -9.2411 -9.2280 -9.2210 -9.2172 -5.4775 -5.4730 -1.7495 -1.7457 3.4692 3.7091 4.1832 4.2885 5.2600 5.4309 7.2882 7.5067 8.6277 8.9716 9.6107 10.0906 13.9356 14.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1158-0.2639 ( 2285 PWs) bands (ev): -11.8091 -11.8021 -11.7988 -11.7930 -9.2814 -9.2614 -9.2409 -9.2292 -9.2233 -9.2204 -5.6424 -5.6335 -1.4988 -1.4924 3.6236 3.9183 4.0036 4.1095 5.1600 5.3421 7.5091 7.8203 8.8274 9.4211 9.5753 10.3026 12.9706 13.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1158-0.0796 ( 2287 PWs) bands (ev): -11.8069 -11.8044 -11.7971 -11.7957 -9.2716 -9.2601 -9.2353 -9.2337 -9.2258 -9.2251 -5.8163 -5.8077 -1.3024 -1.2984 3.5017 3.6100 4.4878 4.5014 5.6731 5.6994 7.2128 7.2803 9.0016 9.1709 10.0771 10.1832 13.4594 13.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1158 0.1047 ( 2281 PWs) bands (ev): -11.8079 -11.8020 -11.7991 -11.7965 -9.2782 -9.2576 -9.2401 -9.2344 -9.2263 -9.2222 -5.8231 -5.8176 -1.1324 -1.1302 3.2496 3.4767 3.9388 4.1301 5.2309 5.3409 7.7987 8.2623 9.2677 9.6917 10.2652 10.6386 13.0072 13.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1158 0.2890 ( 2271 PWs) bands (ev): -11.8085 -11.8031 -11.7978 -11.7974 -9.2888 -9.2702 -9.2402 -9.2401 -9.2179 -9.2146 -5.6628 -5.6598 -1.1058 -1.1044 2.7890 3.0763 3.7727 3.8689 4.4243 4.5781 8.6377 9.0460 9.7199 10.1470 10.7853 10.8365 12.5465 12.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1158-0.8168 ( 2283 PWs) bands (ev): -11.8100 -11.8037 -11.7981 -11.7947 -9.2976 -9.2800 -9.2395 -9.2358 -9.2151 -9.2126 -5.4410 -5.4340 -1.2396 -1.2367 2.4747 2.6816 3.2392 3.3442 4.6137 4.7334 8.7647 8.9701 10.0398 10.3632 10.7820 11.0100 12.8306 12.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1158-0.6325 ( 2293 PWs) bands (ev): -11.8094 -11.8061 -11.7983 -11.7912 -9.2958 -9.2829 -9.2383 -9.2293 -9.2185 -9.2147 -5.3232 -5.3133 -1.4504 -1.4454 2.4579 2.6939 3.1384 3.3179 4.9694 5.0574 8.3028 8.4172 9.9469 10.3872 10.6499 10.8183 13.3981 13.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1158-0.4482 ( 2292 PWs) bands (ev): -11.8096 -11.8040 -11.7992 -11.7905 -9.2897 -9.2723 -9.2422 -9.2288 -9.2199 -9.2163 -5.4170 -5.4088 -1.5677 -1.5631 2.8086 3.1155 3.7600 3.9863 4.9131 5.0457 7.9704 8.0216 9.3815 9.7217 10.1146 10.6489 13.3076 13.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0563-0.3299 ( 2278 PWs) bands (ev): -11.8095 -11.8032 -11.7989 -11.7947 -9.2919 -9.2751 -9.2417 -9.2365 -9.2161 -9.2134 -5.5674 -5.5602 -1.2065 -1.2006 2.8916 3.1730 3.6332 3.7785 4.2347 4.4548 8.7683 9.0326 9.7278 9.9673 10.5518 11.2906 12.1083 12.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0563-0.1456 ( 2281 PWs) bands (ev): -11.8079 -11.8020 -11.7991 -11.7965 -9.2782 -9.2576 -9.2401 -9.2344 -9.2263 -9.2222 -5.8231 -5.8176 -1.1324 -1.1302 3.2496 3.4767 3.9388 4.1301 5.2309 5.3409 7.7987 8.2623 9.2677 9.6917 10.2652 10.6386 13.0072 13.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0563 0.0387 ( 2282 PWs) bands (ev): -11.8050 -11.8040 -11.7995 -11.7964 -9.2656 -9.2526 -9.2375 -9.2336 -9.2292 -9.2274 -5.9492 -5.9470 -1.2023 -1.2016 3.5851 3.7383 4.6356 4.6536 5.6902 5.7216 7.1935 7.5272 8.9994 9.1442 10.0659 10.1138 13.9877 14.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0563 0.2230 ( 2273 PWs) bands (ev): -11.8054 -11.8037 -11.7993 -11.7962 -9.2694 -9.2547 -9.2361 -9.2354 -9.2270 -9.2250 -5.8754 -5.8751 -1.3057 -1.3037 3.6679 3.9299 4.2907 4.3515 5.4285 5.4794 7.3562 8.0668 8.8068 9.5119 9.9649 10.0309 13.3887 13.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0563-0.8828 ( 2266 PWs) bands (ev): -11.8081 -11.8026 -11.7982 -11.7957 -9.2840 -9.2614 -9.2377 -9.2330 -9.2250 -9.2211 -5.6469 -5.6431 -1.3487 -1.3464 2.8873 3.1710 3.6825 3.9201 5.4281 5.4788 7.7000 8.1826 9.4060 9.9148 10.2522 10.4622 13.8046 13.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0563-0.6985 ( 2282 PWs) bands (ev): -11.8098 -11.8036 -11.7977 -11.7943 -9.2956 -9.2779 -9.2356 -9.2344 -9.2181 -9.2155 -5.4113 -5.4041 -1.3624 -1.3605 2.4913 2.6801 3.1623 3.3087 5.1513 5.1925 8.2281 8.3761 10.0978 10.1626 10.7422 10.8331 13.5982 13.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0563-0.5142 ( 2285 PWs) bands (ev): -11.8089 -11.8062 -11.7980 -11.7932 -9.2961 -9.2871 -9.2399 -9.2362 -9.2131 -9.2099 -5.3684 -5.3619 -1.3313 -1.3273 2.5298 2.7102 3.2735 3.4119 4.4519 4.5409 8.7386 8.8823 10.0468 10.4224 10.7136 10.9780 12.7721 12.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284-0.3959 ( 2266 PWs) bands (ev): -11.8088 -11.8062 -11.7970 -11.7966 -9.2990 -9.2916 -9.2416 -9.2414 -9.2082 -9.2064 -5.4287 -5.4259 -1.0882 -1.0848 2.4663 2.5934 3.4676 3.5544 3.8226 3.8576 9.1420 9.1997 10.5099 10.5282 11.3640 11.3781 12.5099 12.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284-0.2116 ( 2271 PWs) bands (ev): -11.8085 -11.8031 -11.7978 -11.7974 -9.2888 -9.2702 -9.2402 -9.2401 -9.2179 -9.2146 -5.6628 -5.6598 -1.1058 -1.1044 2.7890 3.0763 3.7727 3.8689 4.4243 4.5781 8.6377 9.0460 9.7199 10.1470 10.7853 10.8365 12.5465 12.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284-0.0273 ( 2273 PWs) bands (ev): -11.8054 -11.8037 -11.7993 -11.7962 -9.2694 -9.2547 -9.2361 -9.2354 -9.2270 -9.2250 -5.8754 -5.8751 -1.3057 -1.3037 3.6679 3.9299 4.2907 4.3515 5.4285 5.4794 7.3562 8.0668 8.8068 9.5119 9.9649 10.0309 13.3886 13.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284 0.1570 ( 2284 PWs) bands (ev): -11.8042 -11.8041 -11.7974 -11.7974 -9.2578 -9.2578 -9.2331 -9.2331 -9.2267 -9.2265 -5.9289 -5.9289 -1.4787 -1.4787 4.5957 4.5957 4.7376 4.7379 5.4489 5.4489 7.2099 7.2099 8.6479 8.6479 9.4790 9.4825 13.9087 13.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284-0.9488 ( 2272 PWs) bands (ev): -11.8052 -11.8040 -11.7989 -11.7953 -9.2699 -9.2550 -9.2351 -9.2338 -9.2261 -9.2260 -5.7952 -5.7946 -1.4766 -1.4739 3.5460 3.7589 4.4809 4.5131 5.6305 5.6361 7.1181 7.7270 8.7690 9.2024 9.8605 9.9365 14.1347 14.2771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284-0.7645 ( 2281 PWs) bands (ev): -11.8083 -11.8036 -11.7974 -11.7961 -9.2886 -9.2697 -9.2380 -9.2378 -9.2189 -9.2164 -5.5538 -5.5500 -1.3293 -1.3281 2.5539 2.7718 3.9654 4.0178 4.7284 4.8531 8.3059 8.5510 9.8050 10.0207 10.6137 10.6248 13.1346 13.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2284-0.5802 ( 2284 PWs) bands (ev): -11.8090 -11.8059 -11.7966 -11.7963 -9.2990 -9.2910 -9.2408 -9.2401 -9.2087 -9.2075 -5.3754 -5.3727 -1.1888 -1.1857 2.2688 2.4074 3.5591 3.6259 3.9868 4.0447 9.0311 9.0330 10.5412 10.5880 11.3004 11.3012 12.4807 12.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8042 0.0000 ( 2271 PWs) bands (ev): -11.8091 -11.8069 -11.7979 -11.7935 -9.3003 -9.2915 -9.2420 -9.2367 -9.2102 -9.2075 -5.3395 -5.3321 -1.2198 -1.2142 2.2605 2.4176 3.4670 3.6839 3.8078 4.0737 9.0394 9.4513 10.0462 10.9067 11.1654 11.3834 12.1619 12.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8042 0.1843 ( 2283 PWs) bands (ev): -11.8100 -11.8037 -11.7981 -11.7947 -9.2976 -9.2800 -9.2395 -9.2358 -9.2151 -9.2126 -5.4410 -5.4340 -1.2396 -1.2367 2.4747 2.6816 3.2392 3.3442 4.6137 4.7334 8.7647 8.9701 10.0398 10.3632 10.7819 11.0100 12.8306 12.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8042 0.3686 ( 2266 PWs) bands (ev): -11.8081 -11.8026 -11.7982 -11.7957 -9.2840 -9.2614 -9.2377 -9.2330 -9.2250 -9.2211 -5.6469 -5.6431 -1.3487 -1.3464 2.8873 3.1710 3.6825 3.9201 5.4281 5.4788 7.7000 8.1826 9.4060 9.9148 10.2522 10.4622 13.8046 13.8799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8042 0.5529 ( 2272 PWs) bands (ev): -11.8052 -11.8040 -11.7989 -11.7953 -9.2699 -9.2550 -9.2351 -9.2338 -9.2261 -9.2260 -5.7952 -5.7946 -1.4766 -1.4739 3.5460 3.7589 4.4809 4.5131 5.6305 5.6361 7.1181 7.7270 8.7690 9.2024 9.8605 9.9365 14.1347 14.2771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8042-0.5529 ( 2272 PWs) bands (ev): -11.8052 -11.8040 -11.7989 -11.7953 -9.2699 -9.2550 -9.2351 -9.2338 -9.2261 -9.2260 -5.7952 -5.7946 -1.4766 -1.4739 3.5460 3.7589 4.4809 4.5131 5.6305 5.6361 7.1181 7.7270 8.7690 9.2024 9.8605 9.9365 14.1347 14.2771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8042-0.3686 ( 2266 PWs) bands (ev): -11.8081 -11.8026 -11.7982 -11.7957 -9.2840 -9.2614 -9.2377 -9.2330 -9.2250 -9.2211 -5.6469 -5.6431 -1.3487 -1.3464 2.8873 3.1710 3.6825 3.9201 5.4281 5.4788 7.7000 8.1826 9.4060 9.9148 10.2522 10.4622 13.8046 13.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8042-0.1843 ( 2283 PWs) bands (ev): -11.8100 -11.8037 -11.7981 -11.7947 -9.2976 -9.2800 -9.2395 -9.2358 -9.2151 -9.2126 -5.4410 -5.4340 -1.2396 -1.2367 2.4747 2.6816 3.2392 3.3442 4.6137 4.7334 8.7647 8.9701 10.0398 10.3632 10.7819 11.0100 12.8306 12.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6321-0.0660 ( 2293 PWs) bands (ev): -11.8098 -11.8048 -11.7988 -11.7909 -9.2938 -9.2775 -9.2418 -9.2288 -9.2184 -9.2146 -5.3648 -5.3552 -1.5140 -1.5081 2.5861 2.8167 3.7701 3.9453 4.4108 4.6811 8.4279 8.7201 9.4135 10.0065 10.4521 10.8608 12.8894 12.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6321 0.1183 ( 2293 PWs) bands (ev): -11.8094 -11.8061 -11.7983 -11.7912 -9.2958 -9.2829 -9.2383 -9.2293 -9.2185 -9.2147 -5.3232 -5.3133 -1.4504 -1.4454 2.4579 2.6939 3.1384 3.3179 4.9694 5.0574 8.3028 8.4172 9.9469 10.3872 10.6499 10.8183 13.3981 13.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6321 0.3026 ( 2282 PWs) bands (ev): -11.8098 -11.8036 -11.7977 -11.7943 -9.2956 -9.2779 -9.2356 -9.2344 -9.2181 -9.2155 -5.4113 -5.4041 -1.3624 -1.3605 2.4913 2.6801 3.1623 3.3087 5.1513 5.1925 8.2281 8.3761 10.0978 10.1626 10.7422 10.8331 13.5982 13.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6321 0.4869 ( 2281 PWs) bands (ev): -11.8083 -11.8036 -11.7974 -11.7961 -9.2886 -9.2697 -9.2380 -9.2378 -9.2189 -9.2164 -5.5538 -5.5500 -1.3293 -1.3281 2.5539 2.7718 3.9654 4.0178 4.7284 4.8531 8.3059 8.5510 9.8050 10.0207 10.6137 10.6248 13.1346 13.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6321-0.6189 ( 2266 PWs) bands (ev): -11.8081 -11.8026 -11.7982 -11.7957 -9.2840 -9.2614 -9.2377 -9.2330 -9.2250 -9.2211 -5.6469 -5.6431 -1.3487 -1.3464 2.8873 3.1710 3.6825 3.9201 5.4281 5.4788 7.7000 8.1826 9.4060 9.9148 10.2522 10.4622 13.8046 13.8799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6321-0.4346 ( 2275 PWs) bands (ev): -11.8076 -11.8039 -11.7971 -11.7955 -9.2808 -9.2650 -9.2361 -9.2353 -9.2225 -9.2211 -5.6273 -5.6211 -1.4018 -1.3996 2.7966 2.9644 4.2782 4.3044 5.2920 5.3730 7.6914 7.7515 9.3965 9.3973 10.4601 10.4861 14.3062 14.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6321-0.2503 ( 2294 PWs) bands (ev): -11.8095 -11.8027 -11.7983 -11.7935 -9.2886 -9.2698 -9.2379 -9.2303 -9.2214 -9.2186 -5.5039 -5.4956 -1.4840 -1.4802 3.0285 3.2211 3.4944 3.6412 5.2837 5.3695 7.7484 8.0613 9.4549 9.7170 10.3022 10.6558 13.4561 13.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4600-0.1320 ( 2298 PWs) bands (ev): -11.8093 -11.8028 -11.7985 -11.7911 -9.2842 -9.2650 -9.2411 -9.2280 -9.2210 -9.2172 -5.4775 -5.4730 -1.7495 -1.7457 3.4692 3.7091 4.1832 4.2885 5.2600 5.4309 7.2882 7.5067 8.6277 8.9716 9.6107 10.0906 13.9356 14.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4600 0.0523 ( 2292 PWs) bands (ev): -11.8096 -11.8040 -11.7992 -11.7905 -9.2897 -9.2723 -9.2422 -9.2288 -9.2199 -9.2163 -5.4170 -5.4088 -1.5677 -1.5631 2.8086 3.1155 3.7600 3.9863 4.9131 5.0457 7.9704 8.0216 9.3815 9.7217 10.1146 10.6489 13.3076 13.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4600 0.2367 ( 2285 PWs) bands (ev): -11.8089 -11.8062 -11.7980 -11.7932 -9.2961 -9.2871 -9.2399 -9.2362 -9.2131 -9.2099 -5.3684 -5.3619 -1.3313 -1.3273 2.5298 2.7102 3.2735 3.4119 4.4519 4.5409 8.7386 8.8823 10.0468 10.4224 10.7136 10.9780 12.7721 12.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4600 0.4210 ( 2284 PWs) bands (ev): -11.8090 -11.8059 -11.7966 -11.7963 -9.2990 -9.2910 -9.2408 -9.2401 -9.2087 -9.2075 -5.3754 -5.3727 -1.1888 -1.1857 2.2688 2.4074 3.5591 3.6259 3.9868 4.0447 9.0311 9.0330 10.5412 10.5880 11.3004 11.3012 12.4807 12.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4600-0.6849 ( 2283 PWs) bands (ev): -11.8100 -11.8037 -11.7981 -11.7947 -9.2976 -9.2800 -9.2395 -9.2358 -9.2151 -9.2126 -5.4410 -5.4340 -1.2396 -1.2367 2.4747 2.6816 3.2392 3.3442 4.6137 4.7334 8.7647 8.9701 10.0398 10.3632 10.7819 11.0100 12.8306 12.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4600-0.5006 ( 2294 PWs) bands (ev): -11.8095 -11.8027 -11.7983 -11.7935 -9.2886 -9.2698 -9.2379 -9.2303 -9.2214 -9.2186 -5.5039 -5.4956 -1.4840 -1.4802 3.0285 3.2211 3.4944 3.6412 5.2837 5.3695 7.7484 8.0613 9.4549 9.7170 10.3022 10.6558 13.4562 13.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4600-0.3163 ( 2280 PWs) bands (ev): -11.8074 -11.8053 -11.7947 -11.7946 -9.2778 -9.2736 -9.2342 -9.2322 -9.2193 -9.2180 -5.5157 -5.5103 -1.7180 -1.7161 3.5575 3.6570 4.2489 4.2656 5.3627 5.4319 7.2047 7.3433 8.9020 9.0786 9.8071 9.8345 13.9910 14.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3083 ev ! total energy = -156.00780793 Ry Harris-Foulkes estimate = -156.00780791 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.01077482 Ry hartree contribution = 36.24620507 Ry xc contribution = -37.27120707 Ry ewald contribution = -103.97203111 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PbS.save init_run : 4.89s CPU 16.41s WALL ( 1 calls) electrons : 114.47s CPU 116.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 4.38s WALL ( 1 calls) potinit : 0.18s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 97.13s CPU 98.01s WALL ( 9 calls) sum_band : 15.37s CPU 15.85s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.97s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.56s WALL ( 10 calls) newd : 1.06s CPU 1.37s WALL ( 10 calls) mix_rho : 0.57s CPU 1.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.38s WALL ( 3268 calls) cegterg : 92.22s CPU 92.55s WALL ( 1548 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.79s WALL ( 1548 calls) addusdens : 0.30s CPU 0.31s WALL ( 9 calls) Called by *egterg: h_psi : 60.17s CPU 62.45s WALL ( 5471 calls) s_psi : 4.70s CPU 4.94s WALL ( 5471 calls) g_psi : 0.05s CPU 0.10s WALL ( 3751 calls) cdiaghg : 16.16s CPU 15.42s WALL ( 5299 calls) cegterg:over : 5.62s CPU 4.66s WALL ( 3751 calls) cegterg:upda : 0.17s CPU 0.79s WALL ( 3751 calls) cegterg:last : 0.08s CPU 0.39s WALL ( 1548 calls) Called by h_psi: h_psi:vloc : 51.49s CPU 53.41s WALL ( 5471 calls) h_psi:vnl : 8.62s CPU 8.92s WALL ( 5471 calls) add_vuspsi : 2.09s CPU 3.52s WALL ( 5471 calls) General routines calbec : 8.87s CPU 7.27s WALL ( 7019 calls) fft : 0.49s CPU 1.77s WALL ( 294 calls) ffts : 0.03s CPU 0.09s WALL ( 76 calls) fftw : 59.91s CPU 61.35s WALL ( 512780 calls) interpolate : 0.07s CPU 0.14s WALL ( 76 calls) Parallel routines fft_scatter : 40.53s CPU 41.78s WALL ( 513150 calls) PWSCF : 2m12.76s CPU 2m49.32s WALL This run was terminated on: 11:46: 7 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=