Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:53 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 92 47 14 2443 879 155 Max 93 48 15 2446 899 158 Sum 3339 1693 533 87991 31943 5653 bravais-lattice index = 14 lattice parameter (alat) = 14.8704 a.u. unit-cell volume = 647.3870 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.870364 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.881560 celldm(5)= 0.881560 celldm(6)= 0.881560 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.881560 0.472072 0.000000 ) a(3) = ( 0.881560 0.221178 0.417052 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.867425 -1.123423 ) b(2) = ( 0.000000 2.118319 -1.123423 ) b(3) = ( 0.000000 0.000000 2.397781 ) PseudoPot. # 1 for S read from file: /users/gautes/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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Sc 11.00 44.95590 Sc( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2997226), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5994452), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.8991679), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.1988905), wk = 0.0019531 k( 6) = ( 0.0000000 0.2647899 -0.1404279), wk = 0.0039062 k( 7) = ( 0.0000000 0.2647899 0.1592948), wk = 0.0039062 k( 8) = ( 0.0000000 0.2647899 0.4590174), wk = 0.0039062 k( 9) = ( 0.0000000 0.2647899 0.7587400), wk = 0.0039062 k( 10) = ( 0.0000000 0.2647899 -1.3393183), wk = 0.0039062 k( 11) = ( 0.0000000 0.2647899 -1.0395957), wk = 0.0039062 k( 12) = ( 0.0000000 0.2647899 -0.7398731), wk = 0.0039062 k( 13) = ( 0.0000000 0.2647899 -0.4401505), wk = 0.0039062 k( 14) = ( 0.0000000 0.5295797 -0.2808557), wk = 0.0039062 k( 15) = ( 0.0000000 0.5295797 0.0188669), wk = 0.0039062 k( 16) = ( 0.0000000 0.5295797 0.3185895), wk = 0.0039062 k( 17) = ( 0.0000000 0.5295797 0.6183122), wk = 0.0039062 k( 18) = ( 0.0000000 0.5295797 -1.4797462), wk = 0.0039062 k( 19) = ( 0.0000000 0.5295797 -1.1800236), wk = 0.0039062 k( 20) = ( 0.0000000 0.5295797 -0.8803010), wk = 0.0039062 k( 21) = ( 0.0000000 0.5295797 -0.5805783), wk = 0.0039062 k( 22) = ( 0.0000000 0.7943696 -0.4212836), wk = 0.0039062 k( 23) = ( 0.0000000 0.7943696 -0.1215609), wk = 0.0039062 k( 24) = ( 0.0000000 0.7943696 0.1781617), wk = 0.0039062 k( 25) = ( 0.0000000 0.7943696 0.4778843), wk = 0.0039062 k( 26) = ( 0.0000000 0.7943696 -1.6201741), wk = 0.0039062 k( 27) = ( 0.0000000 0.7943696 -1.3204514), wk = 0.0039062 k( 28) = ( 0.0000000 0.7943696 -1.0207288), wk = 0.0039062 k( 29) = ( 0.0000000 0.7943696 -0.7210062), wk = 0.0039062 k( 30) = ( 0.0000000 -1.0591594 0.5617114), wk = 0.0019531 k( 31) = ( 0.0000000 -1.0591594 0.8614340), wk = 0.0039062 k( 32) = ( 0.0000000 -1.0591594 1.1611567), wk = 0.0039062 k( 33) = ( 0.0000000 -1.0591594 1.4608793), wk = 0.0039062 k( 34) = ( 0.0000000 -1.0591594 -0.6371791), wk = 0.0019531 k( 35) = ( 0.1250000 -0.2334281 -0.1404279), wk = 0.0039062 k( 36) = ( 0.1250000 -0.2334281 0.1592948), wk = 0.0039062 k( 37) = ( 0.1250000 -0.2334281 0.4590174), wk = 0.0039062 k( 38) = ( 0.1250000 -0.2334281 0.7587400), wk = 0.0039062 k( 39) = ( 0.1250000 -0.2334281 -1.3393183), wk = 0.0039062 k( 40) = ( 0.1250000 -0.2334281 -1.0395957), wk = 0.0039062 k( 41) = ( 0.1250000 -0.2334281 -0.7398731), wk = 0.0039062 k( 42) = ( 0.1250000 -0.2334281 -0.4401505), wk = 0.0039062 k( 43) = ( 0.1250000 0.0313618 -0.2808557), wk = 0.0039062 k( 44) = ( 0.1250000 0.0313618 0.0188669), wk = 0.0039062 k( 45) = ( 0.1250000 0.0313618 0.3185895), wk = 0.0039062 k( 46) = ( 0.1250000 0.0313618 0.6183122), wk = 0.0039062 k( 47) = ( 0.1250000 0.0313618 -1.4797462), wk = 0.0039062 k( 48) = ( 0.1250000 0.0313618 -1.1800236), wk = 0.0039062 k( 49) = ( 0.1250000 0.0313618 -0.8803010), wk = 0.0039062 k( 50) = ( 0.1250000 0.0313618 -0.5805783), wk = 0.0039062 k( 51) = ( 0.1250000 0.2961516 -0.4212836), wk = 0.0039062 k( 52) = ( 0.1250000 0.2961516 -0.1215609), wk = 0.0039062 k( 53) = ( 0.1250000 0.2961516 0.1781617), wk = 0.0039062 k( 54) = ( 0.1250000 0.2961516 0.4778843), wk = 0.0039062 k( 55) = ( 0.1250000 0.2961516 -1.6201741), wk = 0.0039062 k( 56) = ( 0.1250000 0.2961516 -1.3204514), wk = 0.0039062 k( 57) = ( 0.1250000 0.2961516 -1.0207288), wk = 0.0039062 k( 58) = ( 0.1250000 0.2961516 -0.7210062), wk = 0.0039062 k( 59) = ( 0.1250000 0.5609415 -0.5617114), wk = 0.0039062 k( 60) = ( 0.1250000 0.5609415 -0.2619888), wk = 0.0039062 k( 61) = ( 0.1250000 0.5609415 0.0377338), wk = 0.0039062 k( 62) = ( 0.1250000 0.5609415 0.3374564), wk = 0.0039062 k( 63) = ( 0.1250000 0.5609415 -1.7606019), wk = 0.0039062 k( 64) = ( 0.1250000 0.5609415 -1.4608793), wk = 0.0039062 k( 65) = ( 0.1250000 0.5609415 -1.1611567), wk = 0.0039062 k( 66) = ( 0.1250000 0.5609415 -0.8614340), wk = 0.0039062 k( 67) = ( 0.1250000 -1.2925875 0.4212836), wk = 0.0039062 k( 68) = ( 0.1250000 -1.2925875 0.7210062), wk = 0.0039062 k( 69) = ( 0.1250000 -1.2925875 1.0207288), wk = 0.0039062 k( 70) = ( 0.1250000 -1.2925875 1.3204514), wk = 0.0039062 k( 71) = ( 0.1250000 -1.2925875 -0.7776069), wk = 0.0039062 k( 72) = ( 0.1250000 -1.2925875 -0.4778843), wk = 0.0039062 k( 73) = ( 0.1250000 -1.2925875 -0.1781617), wk = 0.0039062 k( 74) = ( 0.1250000 -1.2925875 0.1215609), wk = 0.0039062 k( 75) = ( 0.1250000 -1.0277976 0.2808557), wk = 0.0039062 k( 76) = ( 0.1250000 -1.0277976 0.5805783), wk = 0.0039062 k( 77) = ( 0.1250000 -1.0277976 0.8803010), wk = 0.0039062 k( 78) = ( 0.1250000 -1.0277976 1.1800236), wk = 0.0039062 k( 79) = ( 0.1250000 -1.0277976 -0.9180348), wk = 0.0039062 k( 80) = ( 0.1250000 -1.0277976 -0.6183122), wk = 0.0039062 k( 81) = ( 0.1250000 -1.0277976 -0.3185895), wk = 0.0039062 k( 82) = ( 0.1250000 -1.0277976 -0.0188669), wk = 0.0039062 k( 83) = ( 0.1250000 -0.7630078 0.1404279), wk = 0.0039062 k( 84) = ( 0.1250000 -0.7630078 0.4401505), wk = 0.0039062 k( 85) = ( 0.1250000 -0.7630078 0.7398731), wk = 0.0039062 k( 86) = ( 0.1250000 -0.7630078 1.0395957), wk = 0.0039062 k( 87) = ( 0.1250000 -0.7630078 -1.0584626), wk = 0.0039062 k( 88) = ( 0.1250000 -0.7630078 -0.7587400), wk = 0.0039062 k( 89) = ( 0.1250000 -0.7630078 -0.4590174), wk = 0.0039062 k( 90) = ( 0.1250000 -0.7630078 -0.1592948), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4982179 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4982179 0.2997226), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4982179 0.5994452), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4982179 0.8991679), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4982179 -1.1988905), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4982179 -0.8991679), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4982179 -0.5994452), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4982179 -0.2997226), wk = 0.0039062 k( 99) = ( 0.2500000 -0.4668562 -0.2808557), wk = 0.0039062 k( 100) = ( 0.2500000 -0.4668562 0.0188669), wk = 0.0039062 k( 101) = ( 0.2500000 -0.4668562 0.3185895), wk = 0.0039062 k( 102) = ( 0.2500000 -0.4668562 0.6183122), wk = 0.0039062 k( 103) = ( 0.2500000 -0.4668562 -1.4797462), wk = 0.0039062 k( 104) = ( 0.2500000 -0.4668562 -1.1800236), wk = 0.0039062 k( 105) = ( 0.2500000 -0.4668562 -0.8803010), wk = 0.0039062 k( 106) = ( 0.2500000 -0.4668562 -0.5805783), wk = 0.0039062 k( 107) = ( 0.2500000 -0.2020663 -0.4212836), wk = 0.0039062 k( 108) = ( 0.2500000 -0.2020663 -0.1215609), wk = 0.0039062 k( 109) = ( 0.2500000 -0.2020663 0.1781617), wk = 0.0039062 k( 110) = ( 0.2500000 -0.2020663 0.4778843), wk = 0.0039062 k( 111) = ( 0.2500000 -0.2020663 -1.6201741), wk = 0.0039062 k( 112) = ( 0.2500000 -0.2020663 -1.3204514), wk = 0.0039062 k( 113) = ( 0.2500000 -0.2020663 -1.0207288), wk = 0.0039062 k( 114) = ( 0.2500000 -0.2020663 -0.7210062), wk = 0.0039062 k( 115) = ( 0.2500000 0.0627236 -0.5617114), wk = 0.0039062 k( 116) = ( 0.2500000 0.0627236 -0.2619888), wk = 0.0039062 k( 117) = ( 0.2500000 0.0627236 0.0377338), wk = 0.0039062 k( 118) = ( 0.2500000 0.0627236 0.3374564), wk = 0.0039062 k( 119) = ( 0.2500000 0.0627236 -1.7606019), wk = 0.0039062 k( 120) = ( 0.2500000 0.0627236 -1.4608793), wk = 0.0039062 k( 121) = ( 0.2500000 0.0627236 -1.1611567), wk = 0.0039062 k( 122) = ( 0.2500000 0.0627236 -0.8614340), wk = 0.0039062 k( 123) = ( 0.2500000 0.3275134 -0.7021393), wk = 0.0039062 k( 124) = ( 0.2500000 0.3275134 -0.4024167), wk = 0.0039062 k( 125) = ( 0.2500000 0.3275134 -0.1026940), wk = 0.0039062 k( 126) = ( 0.2500000 0.3275134 0.1970286), wk = 0.0039062 k( 127) = ( 0.2500000 0.3275134 -1.9010298), wk = 0.0039062 k( 128) = ( 0.2500000 0.3275134 -1.6013071), wk = 0.0039062 k( 129) = ( 0.2500000 0.3275134 -1.3015845), wk = 0.0039062 k( 130) = ( 0.2500000 0.3275134 -1.0018619), wk = 0.0039062 k( 131) = ( 0.2500000 -1.5260156 0.2808557), wk = 0.0039062 k( 132) = ( 0.2500000 -1.5260156 0.5805783), wk = 0.0039062 k( 133) = ( 0.2500000 -1.5260156 0.8803010), wk = 0.0039062 k( 134) = ( 0.2500000 -1.5260156 1.1800236), wk = 0.0039062 k( 135) = ( 0.2500000 -1.5260156 -0.9180348), wk = 0.0039062 k( 136) = ( 0.2500000 -1.5260156 -0.6183122), wk = 0.0039062 k( 137) = ( 0.2500000 -1.5260156 -0.3185895), wk = 0.0039062 k( 138) = ( 0.2500000 -1.5260156 -0.0188669), wk = 0.0039062 k( 139) = ( 0.2500000 -1.2612257 0.1404279), wk = 0.0039062 k( 140) = ( 0.2500000 -1.2612257 0.4401505), wk = 0.0039062 k( 141) = ( 0.2500000 -1.2612257 0.7398731), wk = 0.0039062 k( 142) = ( 0.2500000 -1.2612257 1.0395957), wk = 0.0039062 k( 143) = ( 0.2500000 -1.2612257 -1.0584626), wk = 0.0039062 k( 144) = ( 0.2500000 -1.2612257 -0.7587400), wk = 0.0039062 k( 145) = ( 0.2500000 -1.2612257 -0.4590174), wk = 0.0039062 k( 146) = ( 0.2500000 -1.2612257 -0.1592948), wk = 0.0039062 k( 147) = ( 0.2500000 -0.9964359 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.9964359 0.2997226), wk = 0.0039062 k( 149) = ( 0.2500000 -0.9964359 0.5994452), wk = 0.0039062 k( 150) = ( 0.2500000 -0.9964359 0.8991679), wk = 0.0039062 k( 151) = ( 0.2500000 -0.9964359 -1.1988905), wk = 0.0039062 k( 152) = ( 0.2500000 -0.9964359 -0.8991679), wk = 0.0039062 k( 153) = ( 0.2500000 -0.9964359 -0.5994452), wk = 0.0039062 k( 154) = ( 0.2500000 -0.9964359 -0.2997226), wk = 0.0039062 k( 155) = ( 0.2500000 -0.7316460 -0.1404279), wk = 0.0039062 k( 156) = ( 0.2500000 -0.7316460 0.1592948), wk = 0.0039062 k( 157) = ( 0.2500000 -0.7316460 0.4590174), wk = 0.0039062 k( 158) = ( 0.2500000 -0.7316460 0.7587400), wk = 0.0039062 k( 159) = ( 0.2500000 -0.7316460 -1.3393183), wk = 0.0039062 k( 160) = ( 0.2500000 -0.7316460 -1.0395957), wk = 0.0039062 k( 161) = ( 0.2500000 -0.7316460 -0.7398731), wk = 0.0039062 k( 162) = ( 0.2500000 -0.7316460 -0.4401505), wk = 0.0039062 k( 163) = ( 0.3750000 -0.7002842 -0.4212836), wk = 0.0039062 k( 164) = ( 0.3750000 -0.7002842 -0.1215609), wk = 0.0039062 k( 165) = ( 0.3750000 -0.7002842 0.1781617), wk = 0.0039062 k( 166) = ( 0.3750000 -0.7002842 0.4778843), wk = 0.0039062 k( 167) = ( 0.3750000 -0.7002842 -1.6201741), wk = 0.0039062 k( 168) = ( 0.3750000 -0.7002842 -1.3204514), wk = 0.0039062 k( 169) = ( 0.3750000 -0.7002842 -1.0207288), wk = 0.0039062 k( 170) = ( 0.3750000 -0.7002842 -0.7210062), wk = 0.0039062 k( 171) = ( 0.3750000 -0.4354944 -0.5617114), wk = 0.0039062 k( 172) = ( 0.3750000 -0.4354944 -0.2619888), wk = 0.0039062 k( 173) = ( 0.3750000 -0.4354944 0.0377338), wk = 0.0039062 k( 174) = ( 0.3750000 -0.4354944 0.3374564), wk = 0.0039062 k( 175) = ( 0.3750000 -0.4354944 -1.7606019), wk = 0.0039062 k( 176) = ( 0.3750000 -0.4354944 -1.4608793), wk = 0.0039062 k( 177) = ( 0.3750000 -0.4354944 -1.1611567), wk = 0.0039062 k( 178) = ( 0.3750000 -0.4354944 -0.8614340), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1707045 -0.7021393), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1707045 -0.4024167), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1707045 -0.1026940), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1707045 0.1970286), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1707045 -1.9010298), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1707045 -1.6013071), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1707045 -1.3015845), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1707045 -1.0018619), wk = 0.0039062 k( 187) = ( 0.3750000 0.0940853 -0.8425671), wk = 0.0039062 k( 188) = ( 0.3750000 0.0940853 -0.5428445), wk = 0.0039062 k( 189) = ( 0.3750000 0.0940853 -0.2431219), wk = 0.0039062 k( 190) = ( 0.3750000 0.0940853 0.0566007), wk = 0.0039062 k( 191) = ( 0.3750000 0.0940853 -2.0414576), wk = 0.0039062 k( 192) = ( 0.3750000 0.0940853 -1.7417350), wk = 0.0039062 k( 193) = ( 0.3750000 0.0940853 -1.4420124), wk = 0.0039062 k( 194) = ( 0.3750000 0.0940853 -1.1422898), wk = 0.0039062 k( 195) = ( 0.3750000 -1.7594437 0.1404279), wk = 0.0039062 k( 196) = ( 0.3750000 -1.7594437 0.4401505), wk = 0.0039062 k( 197) = ( 0.3750000 -1.7594437 0.7398731), wk = 0.0039062 k( 198) = ( 0.3750000 -1.7594437 1.0395957), wk = 0.0039062 k( 199) = ( 0.3750000 -1.7594437 -1.0584626), wk = 0.0039062 k( 200) = ( 0.3750000 -1.7594437 -0.7587400), wk = 0.0039062 k( 201) = ( 0.3750000 -1.7594437 -0.4590174), wk = 0.0039062 k( 202) = ( 0.3750000 -1.7594437 -0.1592948), wk = 0.0039062 k( 203) = ( 0.3750000 -1.4946538 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.4946538 0.2997226), wk = 0.0039062 k( 205) = ( 0.3750000 -1.4946538 0.5994452), wk = 0.0039062 k( 206) = ( 0.3750000 -1.4946538 0.8991679), wk = 0.0039062 k( 207) = ( 0.3750000 -1.4946538 -1.1988905), wk = 0.0039062 k( 208) = ( 0.3750000 -1.4946538 -0.8991679), wk = 0.0039062 k( 209) = ( 0.3750000 -1.4946538 -0.5994452), wk = 0.0039062 k( 210) = ( 0.3750000 -1.4946538 -0.2997226), wk = 0.0039062 k( 211) = ( 0.3750000 -1.2298640 -0.1404279), wk = 0.0039062 k( 212) = ( 0.3750000 -1.2298640 0.1592948), wk = 0.0039062 k( 213) = ( 0.3750000 -1.2298640 0.4590174), wk = 0.0039062 k( 214) = ( 0.3750000 -1.2298640 0.7587400), wk = 0.0039062 k( 215) = ( 0.3750000 -1.2298640 -1.3393183), wk = 0.0039062 k( 216) = ( 0.3750000 -1.2298640 -1.0395957), wk = 0.0039062 k( 217) = ( 0.3750000 -1.2298640 -0.7398731), wk = 0.0039062 k( 218) = ( 0.3750000 -1.2298640 -0.4401505), wk = 0.0039062 k( 219) = ( 0.3750000 -0.9650741 -0.2808557), wk = 0.0039062 k( 220) = ( 0.3750000 -0.9650741 0.0188669), wk = 0.0039062 k( 221) = ( 0.3750000 -0.9650741 0.3185895), wk = 0.0039062 k( 222) = ( 0.3750000 -0.9650741 0.6183122), wk = 0.0039062 k( 223) = ( 0.3750000 -0.9650741 -1.4797462), wk = 0.0039062 k( 224) = ( 0.3750000 -0.9650741 -1.1800236), wk = 0.0039062 k( 225) = ( 0.3750000 -0.9650741 -0.8803010), wk = 0.0039062 k( 226) = ( 0.3750000 -0.9650741 -0.5805783), wk = 0.0039062 k( 227) = ( -0.5000000 0.9337123 0.5617114), wk = 0.0019531 k( 228) = ( -0.5000000 0.9337123 0.8614340), wk = 0.0039062 k( 229) = ( -0.5000000 0.9337123 1.1611567), wk = 0.0039062 k( 230) = ( -0.5000000 0.9337123 1.4608793), wk = 0.0039062 k( 231) = ( -0.5000000 0.9337123 -0.6371791), wk = 0.0019531 k( 232) = ( -0.5000000 1.1985022 0.4212836), wk = 0.0039062 k( 233) = ( -0.5000000 1.1985022 0.7210062), wk = 0.0039062 k( 234) = ( -0.5000000 1.1985022 1.0207288), wk = 0.0039062 k( 235) = ( -0.5000000 1.1985022 1.3204514), wk = 0.0039062 k( 236) = ( -0.5000000 1.1985022 -0.7776069), wk = 0.0039062 k( 237) = ( -0.5000000 1.1985022 -0.4778843), wk = 0.0039062 k( 238) = ( -0.5000000 1.1985022 -0.1781617), wk = 0.0039062 k( 239) = ( -0.5000000 1.1985022 0.1215609), wk = 0.0039062 k( 240) = ( -0.5000000 1.4632920 0.2808557), wk = 0.0039062 k( 241) = ( -0.5000000 1.4632920 0.5805783), wk = 0.0039062 k( 242) = ( -0.5000000 1.4632920 0.8803010), wk = 0.0039062 k( 243) = ( -0.5000000 1.4632920 1.1800236), wk = 0.0039062 k( 244) = ( -0.5000000 1.4632920 -0.9180348), wk = 0.0039062 k( 245) = ( -0.5000000 1.4632920 -0.6183122), wk = 0.0039062 k( 246) = ( -0.5000000 1.4632920 -0.3185895), wk = 0.0039062 k( 247) = ( -0.5000000 1.4632920 -0.0188669), wk = 0.0039062 k( 248) = ( -0.5000000 1.7280819 0.1404279), wk = 0.0039062 k( 249) = ( -0.5000000 1.7280819 0.4401505), wk = 0.0039062 k( 250) = ( -0.5000000 1.7280819 0.7398731), wk = 0.0039062 k( 251) = ( -0.5000000 1.7280819 1.0395957), wk = 0.0039062 k( 252) = ( -0.5000000 1.7280819 -1.0584626), wk = 0.0039062 k( 253) = ( -0.5000000 1.7280819 -0.7587400), wk = 0.0039062 k( 254) = ( -0.5000000 1.7280819 -0.4590174), wk = 0.0039062 k( 255) = ( -0.5000000 1.7280819 -0.1592948), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1254471 1.1234228), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1254471 1.4231455), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1254471 1.7228681), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1254471 2.0225907), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1254471 -0.0754676), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 87991 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 31943 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 228, 40) NL pseudopotentials 0.24 Mb ( 114, 136) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.02 Mb ( 2444) G-vector shells 0.02 Mb ( 2034) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 228, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.97452, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 18.7 secs per-process dynamical memory: 87.8 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 56.9 secs total energy = -199.27302532 Ry Harris-Foulkes estimate = -199.50916511 Ry estimated scf accuracy < 0.32934884 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 5.1 total cpu time spent up to now is 113.7 secs total energy = -199.24083786 Ry Harris-Foulkes estimate = -199.58379542 Ry estimated scf accuracy < 0.83516716 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 5.4 total cpu time spent up to now is 162.4 secs total energy = -199.43417244 Ry Harris-Foulkes estimate = -199.47770043 Ry estimated scf accuracy < 0.12699160 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 3.6 total cpu time spent up to now is 203.4 secs total energy = -199.44635129 Ry Harris-Foulkes estimate = -199.45053258 Ry estimated scf accuracy < 0.01323802 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-05, avg # of iterations = 6.3 total cpu time spent up to now is 255.5 secs total energy = -199.44943457 Ry Harris-Foulkes estimate = -199.44955728 Ry estimated scf accuracy < 0.00067553 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 6.7 total cpu time spent up to now is 316.6 secs total energy = -199.44959036 Ry Harris-Foulkes estimate = -199.44973304 Ry estimated scf accuracy < 0.00037841 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 349.0 secs total energy = -199.44959488 Ry Harris-Foulkes estimate = -199.44961616 Ry estimated scf accuracy < 0.00008236 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 4.7 total cpu time spent up to now is 394.5 secs total energy = -199.44962467 Ry Harris-Foulkes estimate = -199.44962517 Ry estimated scf accuracy < 0.00000145 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 3.4 total cpu time spent up to now is 436.9 secs total energy = -199.44962499 Ry Harris-Foulkes estimate = -199.44962511 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-10, avg # of iterations = 4.4 total cpu time spent up to now is 487.5 secs total energy = -199.44962506 Ry Harris-Foulkes estimate = -199.44962513 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 2.6 total cpu time spent up to now is 523.6 secs total energy = -199.44962507 Ry Harris-Foulkes estimate = -199.44962507 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 5.0 total cpu time spent up to now is 572.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3987 PWs) bands (ev): -42.5173 -42.5173 -21.4366 -21.4366 -20.9455 -20.9455 -20.9017 -20.9017 -19.8054 -19.8054 -5.4380 -5.4380 -5.1748 -5.1748 -4.0197 -4.0197 -3.3068 -3.3068 -3.0313 -3.0313 3.1412 3.1412 4.7387 4.7387 4.7755 4.7755 6.1447 6.1447 6.4685 6.4685 6.5286 6.5286 8.9839 8.9839 8.9855 8.9855 9.0780 9.0780 10.0959 10.0959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2997 ( 3977 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9470 -20.9470 -20.9088 -20.9088 -19.7918 -19.7918 -5.3640 -5.3640 -5.0990 -5.0990 -4.0824 -4.0824 -3.3856 -3.3856 -3.0882 -3.0882 3.3291 3.3291 4.5140 4.5140 4.7961 4.7961 5.7558 5.7558 6.1606 6.1606 6.2646 6.2646 8.9625 8.9625 9.2461 9.2461 9.3320 9.3320 10.4047 10.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5994 ( 3967 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.1759 -5.1759 -4.9459 -4.9459 -4.2065 -4.2065 -3.5425 -3.5425 -3.2181 -3.2181 3.6722 3.6722 4.0722 4.0722 4.6743 4.6743 4.8839 4.8839 5.8116 5.8116 5.9843 5.9843 8.7854 8.7854 9.6497 9.6497 9.7983 9.7983 10.3824 10.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8992 ( 3987 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.1056 -5.1056 -4.7041 -4.7041 -4.2640 -4.2640 -3.6622 -3.6622 -3.3637 -3.3637 3.3798 3.3798 3.7336 3.7336 4.6061 4.6061 4.9692 4.9692 5.4665 5.4665 5.5318 5.5318 8.6174 8.6174 9.8593 9.8593 9.9515 9.9515 10.6205 10.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1989 ( 4004 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1360 -5.1360 -4.4986 -4.4986 -4.3081 -4.3081 -3.7082 -3.7082 -3.4383 -3.4383 3.1230 3.1230 3.6096 3.6096 4.9974 4.9974 4.9994 4.9994 5.0578 5.0578 5.3516 5.3516 8.5569 8.5569 9.9232 9.9232 9.9791 9.9791 10.5525 10.5525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648-0.1404 ( 3977 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9470 -20.9470 -20.9088 -20.9088 -19.7918 -19.7918 -5.3640 -5.3640 -5.0990 -5.0990 -4.0824 -4.0824 -3.3856 -3.3856 -3.0882 -3.0882 3.3291 3.3291 4.5140 4.5140 4.7961 4.7961 5.7558 5.7558 6.1606 6.1606 6.2646 6.2646 8.9625 8.9625 9.2461 9.2461 9.3320 9.3320 10.4047 10.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648 0.1593 ( 3989 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7918 -19.7918 -5.4006 -5.4006 -5.0511 -5.0511 -4.0847 -4.0847 -3.3852 -3.3852 -3.1013 -3.1013 3.3525 3.3525 4.5126 4.5126 4.8073 4.8073 5.7627 5.7627 6.1118 6.1118 6.2372 6.2372 8.9900 8.9900 9.2394 9.2394 9.3212 9.3212 10.5109 10.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648 0.4590 ( 3968 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9197 -20.9197 -19.7684 -19.7684 -5.2737 -5.2737 -4.9300 -4.9300 -4.1744 -4.1744 -3.5042 -3.5042 -3.1975 -3.1975 3.6383 3.6383 4.2005 4.2005 4.7918 4.7918 5.0165 5.0165 5.7838 5.7838 6.0520 6.0520 9.1408 9.1408 9.2452 9.2452 9.7674 9.7674 10.5211 10.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648 0.7587 ( 3982 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0730 -5.0730 -4.8368 -4.8368 -4.2349 -4.2349 -3.6377 -3.6377 -3.3245 -3.3245 3.6403 3.6403 3.8424 3.8424 4.5472 4.5472 4.8092 4.8092 5.3523 5.3523 5.7903 5.7903 8.9494 8.9494 9.6120 9.6120 9.9817 9.9817 10.4943 10.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648-1.3393 ( 3990 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0733 -5.0733 -4.6120 -4.6120 -4.2630 -4.2630 -3.7072 -3.7072 -3.4424 -3.4424 3.2758 3.2758 3.6526 3.6526 4.7393 4.7393 4.8295 4.8295 5.1396 5.1396 5.3489 5.3489 8.8378 8.8378 9.8254 9.8254 9.9392 9.9392 10.8260 10.8260 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 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 0.2648-1.0396 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0856 -5.0856 -4.5808 -4.5808 -4.2727 -4.2727 -3.7121 -3.7121 -3.4497 -3.4497 3.2547 3.2547 3.7104 3.7104 4.7851 4.7851 4.8336 4.8336 5.0853 5.0853 5.3071 5.3071 8.8633 8.8633 9.8214 9.8214 9.9375 9.9375 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648-0.7399 ( 3972 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0967 -5.0967 -4.7898 -4.7898 -4.2536 -4.2536 -3.6471 -3.6471 -3.3251 -3.3251 3.6679 3.6679 3.9343 3.9343 4.4796 4.4796 4.8125 4.8125 5.3176 5.3176 5.7326 5.7326 9.0048 9.0048 9.6098 9.6098 9.9896 9.9896 10.5341 10.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648-0.4402 ( 3976 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9198 -20.9198 -19.7684 -19.7684 -5.2246 -5.2246 -4.9901 -4.9901 -4.1763 -4.1763 -3.5068 -3.5068 -3.1804 -3.1804 3.6283 3.6283 4.2367 4.2367 4.7830 4.7830 4.9885 4.9885 5.7747 5.7747 6.0686 6.0686 9.1612 9.1612 9.2581 9.2581 9.7441 9.7441 10.5615 10.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296-0.2809 ( 3967 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.1759 -5.1759 -4.9459 -4.9459 -4.2065 -4.2065 -3.5425 -3.5425 -3.2181 -3.2181 3.6722 3.6722 4.0722 4.0722 4.6743 4.6743 4.8839 4.8839 5.8116 5.8116 5.9843 5.9843 8.7854 8.7854 9.6497 9.6497 9.7983 9.7983 10.3824 10.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296 0.0189 ( 3968 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9197 -20.9197 -19.7684 -19.7684 -5.2737 -5.2737 -4.9300 -4.9300 -4.1744 -4.1744 -3.5042 -3.5042 -3.1975 -3.1975 3.6383 3.6383 4.2005 4.2005 4.7918 4.7918 5.0165 5.0165 5.7838 5.7838 6.0520 6.0520 9.1408 9.1408 9.2452 9.2452 9.7674 9.7674 10.5211 10.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296 0.3186 ( 3967 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2668 -5.2668 -4.8203 -4.8203 -4.2060 -4.2060 -3.5431 -3.5431 -3.2630 -3.2630 3.7925 3.7925 4.0212 4.0212 4.7113 4.7113 4.9121 4.9121 5.7586 5.7586 5.8154 5.8154 8.7958 8.7958 9.6459 9.6459 9.7535 9.7535 10.7896 10.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296 0.6183 ( 3981 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1285 -5.1285 -4.7611 -4.7611 -4.2302 -4.2302 -3.6380 -3.6380 -3.3552 -3.3552 3.6223 3.6223 3.9181 3.9181 4.5798 4.5798 4.8109 4.8109 5.3410 5.3410 5.6710 5.6710 8.9469 8.9469 9.5425 9.5425 9.9867 9.9867 10.7068 10.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296-1.4797 ( 3966 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0027 -5.0027 -4.7025 -4.7025 -4.2363 -4.2363 -3.7092 -3.7092 -3.4588 -3.4588 3.4699 3.4699 3.7915 3.7915 4.3662 4.3662 4.7904 4.7904 5.0069 5.0069 5.4156 5.4156 9.1707 9.1707 9.5931 9.5931 9.9269 9.9269 10.7411 10.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296-1.1800 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9792 -4.9792 -4.6492 -4.6492 -4.2256 -4.2256 -3.7216 -3.7216 -3.5300 -3.5300 3.4502 3.4502 3.7427 3.7427 4.1826 4.1826 4.7720 4.7720 5.0809 5.0809 5.1539 5.1539 9.1804 9.1804 9.8017 9.8017 9.8618 9.8618 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296-0.8803 ( 3968 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0198 -5.0198 -4.6662 -4.6662 -4.2489 -4.2489 -3.7196 -3.7196 -3.4581 -3.4581 3.4207 3.4207 3.8912 3.8912 4.4215 4.4215 4.7885 4.7885 4.8866 4.8866 5.4350 5.4350 9.2192 9.2192 9.6552 9.6552 9.9052 9.9052 10.5861 10.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296-0.5806 ( 3972 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0967 -5.0967 -4.7898 -4.7898 -4.2536 -4.2536 -3.6471 -3.6471 -3.3251 -3.3251 3.6679 3.6679 3.9343 3.9343 4.4796 4.4796 4.8125 4.8125 5.3176 5.3176 5.7326 5.7326 9.0048 9.0048 9.6098 9.6098 9.9896 9.9896 10.5341 10.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7944-0.4213 ( 3987 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.1056 -5.1056 -4.7041 -4.7041 -4.2640 -4.2640 -3.6622 -3.6622 -3.3637 -3.3637 3.3798 3.3798 3.7336 3.7336 4.6061 4.6061 4.9692 4.9692 5.4665 5.4665 5.5318 5.5318 8.6174 8.6174 9.8593 9.8593 9.9515 9.9515 10.6205 10.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7944-0.1216 ( 3982 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0730 -5.0730 -4.8368 -4.8368 -4.2349 -4.2349 -3.6377 -3.6377 -3.3245 -3.3245 3.6403 3.6403 3.8424 3.8424 4.5472 4.5472 4.8092 4.8092 5.3523 5.3523 5.7903 5.7903 8.9494 8.9494 9.6120 9.6120 9.9817 9.9817 10.4943 10.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7944 0.1782 ( 3981 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1285 -5.1285 -4.7611 -4.7611 -4.2302 -4.2302 -3.6380 -3.6380 -3.3552 -3.3552 3.6223 3.6223 3.9181 3.9181 4.5798 4.5798 4.8109 4.8109 5.3410 5.3410 5.6710 5.6710 8.9469 8.9469 9.5425 9.5425 9.9867 9.9867 10.7068 10.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7944 0.4779 ( 3973 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7251 -19.7251 -5.1303 -5.1303 -4.6786 -4.6786 -4.2372 -4.2372 -3.6648 -3.6648 -3.3913 -3.3913 3.2190 3.2190 3.9316 3.9316 4.6534 4.6534 4.9494 4.9494 5.4526 5.4526 5.5194 5.5194 8.4450 8.4450 9.8673 9.8673 9.9634 9.9634 11.0395 11.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7944-1.6202 ( 3979 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0700 -5.0700 -4.6171 -4.6171 -4.2602 -4.2602 -3.7094 -3.7094 -3.4394 -3.4394 3.0761 3.0761 3.9198 3.9198 4.6001 4.6001 4.9298 4.9298 5.1119 5.1119 5.4072 5.4072 8.6301 8.6301 9.8302 9.8302 9.9410 9.9410 10.9408 10.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7944-1.3205 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9768 -4.9768 -4.6491 -4.6491 -4.2296 -4.2296 -3.7279 -3.7279 -3.5216 -3.5216 3.3801 3.3801 3.9210 3.9210 4.0457 4.0457 4.8609 4.8609 5.0315 5.0315 5.1417 5.1417 9.1056 9.1056 9.7759 9.7759 9.8728 9.8728 11.0211 11.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7944-1.0207 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9792 -4.9792 -4.6492 -4.6492 -4.2256 -4.2256 -3.7216 -3.7216 -3.5300 -3.5300 3.4502 3.4502 3.7427 3.7427 4.1826 4.1826 4.7720 4.7720 5.0809 5.0809 5.1539 5.1539 9.1804 9.1804 9.8017 9.8017 9.8618 9.8618 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7944-0.7210 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0856 -5.0856 -4.5808 -4.5808 -4.2727 -4.2727 -3.7121 -3.7121 -3.4497 -3.4497 3.2547 3.2547 3.7104 3.7104 4.7851 4.7851 4.8336 4.8336 5.0853 5.0853 5.3071 5.3071 8.8633 8.8633 9.8214 9.8214 9.9375 9.9375 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0592 0.5617 ( 4004 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1360 -5.1360 -4.4986 -4.4986 -4.3081 -4.3081 -3.7082 -3.7082 -3.4383 -3.4383 3.1230 3.1230 3.6096 3.6096 4.9974 4.9974 4.9994 4.9994 5.0578 5.0578 5.3516 5.3516 8.5569 8.5569 9.9232 9.9232 9.9791 9.9791 10.5525 10.5525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0592 0.8614 ( 3990 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0733 -5.0733 -4.6120 -4.6120 -4.2630 -4.2630 -3.7072 -3.7072 -3.4424 -3.4424 3.2758 3.2758 3.6526 3.6526 4.7393 4.7393 4.8295 4.8295 5.1396 5.1396 5.3489 5.3489 8.8378 8.8378 9.8254 9.8254 9.9392 9.9392 10.8260 10.8260 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 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 = 0.0000-1.0592 1.1612 ( 3966 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0027 -5.0027 -4.7025 -4.7025 -4.2363 -4.2363 -3.7092 -3.7092 -3.4588 -3.4588 3.4699 3.4699 3.7915 3.7915 4.3662 4.3662 4.7904 4.7904 5.0069 5.0069 5.4156 5.4156 9.1707 9.1707 9.5931 9.5931 9.9269 9.9269 10.7411 10.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0592 1.4609 ( 3979 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0700 -5.0700 -4.6171 -4.6171 -4.2602 -4.2602 -3.7094 -3.7094 -3.4394 -3.4394 3.0761 3.0761 3.9198 3.9198 4.6001 4.6001 4.9298 4.9298 5.1119 5.1119 5.4072 5.4072 8.6301 8.6301 9.8302 9.8302 9.9410 9.9410 10.9408 10.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0592-0.6372 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9701 -20.9701 -20.9330 -20.9330 -19.7111 -19.7111 -5.1085 -5.1085 -4.5625 -4.5625 -4.2964 -4.2964 -3.7050 -3.7050 -3.4070 -3.4070 2.8532 2.8532 3.9187 3.9187 4.6765 4.6765 4.9187 4.9187 5.4345 5.4345 5.5101 5.5101 8.2351 8.2351 9.9119 9.9119 9.9737 9.9737 11.0251 11.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2334-0.1404 ( 3977 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9470 -20.9470 -20.9088 -20.9088 -19.7918 -19.7918 -5.3640 -5.3640 -5.0990 -5.0990 -4.0824 -4.0824 -3.3856 -3.3856 -3.0882 -3.0882 3.3291 3.3291 4.5140 4.5140 4.7961 4.7961 5.7558 5.7558 6.1606 6.1606 6.2646 6.2646 8.9625 8.9625 9.2461 9.2461 9.3320 9.3320 10.4047 10.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2334 0.1593 ( 3989 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7918 -19.7918 -5.4006 -5.4006 -5.0511 -5.0511 -4.0847 -4.0847 -3.3852 -3.3852 -3.1013 -3.1013 3.3525 3.3525 4.5126 4.5126 4.8073 4.8073 5.7627 5.7627 6.1118 6.1118 6.2372 6.2372 8.9900 8.9900 9.2394 9.2394 9.3212 9.3212 10.5109 10.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2334 0.4590 ( 3968 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9197 -20.9197 -19.7684 -19.7684 -5.2737 -5.2737 -4.9300 -4.9300 -4.1744 -4.1744 -3.5042 -3.5042 -3.1975 -3.1975 3.6383 3.6383 4.2005 4.2005 4.7918 4.7918 5.0165 5.0165 5.7838 5.7838 6.0520 6.0520 9.1408 9.1408 9.2452 9.2452 9.7674 9.7674 10.5211 10.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2334 0.7587 ( 3982 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0730 -5.0730 -4.8368 -4.8368 -4.2349 -4.2349 -3.6377 -3.6377 -3.3245 -3.3245 3.6403 3.6403 3.8424 3.8424 4.5472 4.5472 4.8092 4.8092 5.3523 5.3523 5.7903 5.7903 8.9494 8.9494 9.6120 9.6120 9.9817 9.9817 10.4943 10.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2334-1.3393 ( 3990 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0733 -5.0733 -4.6120 -4.6120 -4.2630 -4.2630 -3.7072 -3.7072 -3.4424 -3.4424 3.2758 3.2758 3.6526 3.6526 4.7393 4.7393 4.8295 4.8295 5.1396 5.1396 5.3489 5.3489 8.8378 8.8378 9.8254 9.8254 9.9392 9.9392 10.8260 10.8260 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 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 = 0.1250-0.2334-1.0396 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0856 -5.0856 -4.5808 -4.5808 -4.2727 -4.2727 -3.7121 -3.7121 -3.4497 -3.4497 3.2547 3.2547 3.7104 3.7104 4.7851 4.7851 4.8336 4.8336 5.0853 5.0853 5.3071 5.3071 8.8633 8.8633 9.8214 9.8214 9.9375 9.9375 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2334-0.7399 ( 3972 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0967 -5.0967 -4.7898 -4.7898 -4.2536 -4.2536 -3.6471 -3.6471 -3.3251 -3.3251 3.6679 3.6679 3.9343 3.9343 4.4796 4.4796 4.8125 4.8125 5.3176 5.3176 5.7326 5.7326 9.0048 9.0048 9.6098 9.6098 9.9896 9.9896 10.5341 10.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2334-0.4402 ( 3976 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9198 -20.9198 -19.7684 -19.7684 -5.2246 -5.2246 -4.9901 -4.9901 -4.1763 -4.1763 -3.5068 -3.5068 -3.1804 -3.1804 3.6283 3.6283 4.2367 4.2367 4.7830 4.7830 4.9885 4.9885 5.7747 5.7747 6.0686 6.0686 9.1612 9.1612 9.2581 9.2581 9.7441 9.7441 10.5615 10.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0314-0.2809 ( 3989 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7918 -19.7918 -5.4006 -5.4006 -5.0511 -5.0511 -4.0847 -4.0847 -3.3852 -3.3852 -3.1013 -3.1013 3.3525 3.3525 4.5126 4.5126 4.8073 4.8073 5.7627 5.7627 6.1118 6.1118 6.2372 6.2372 8.9900 8.9900 9.2394 9.2394 9.3212 9.3212 10.5109 10.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0314 0.0189 ( 3972 PWs) bands (ev): -42.5173 -42.5173 -21.4366 -21.4366 -20.9455 -20.9455 -20.9017 -20.9017 -19.8054 -19.8054 -5.5280 -5.5280 -5.0518 -5.0518 -4.0281 -4.0281 -3.3068 -3.3068 -3.0665 -3.0665 3.2036 3.2036 4.7435 4.7435 4.7805 4.7805 6.0194 6.0194 6.4533 6.4533 6.5152 6.5152 8.9869 8.9869 8.9881 8.9881 9.1547 9.1547 10.1311 10.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0314 0.3186 ( 3976 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.4670 -5.4670 -4.9566 -4.9566 -4.0910 -4.0910 -3.3849 -3.3849 -3.1292 -3.1292 3.3933 3.3933 4.4825 4.4825 4.7929 4.7929 5.7324 5.7324 6.1148 6.1148 6.2688 6.2688 8.9245 8.9245 9.2518 9.2518 9.4468 9.4468 10.3321 10.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0314 0.6183 ( 3964 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2164 -5.2164 -4.9086 -4.9086 -4.1913 -4.1913 -3.5347 -3.5347 -3.2342 -3.2342 3.6219 3.6219 3.9862 3.9862 4.7875 4.7875 4.8686 4.8686 5.8399 5.8399 6.0638 6.0638 8.7068 8.7068 9.6519 9.6519 9.8538 9.8538 10.2254 10.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0314-1.4797 ( 3994 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7250 -19.7250 -5.0689 -5.0689 -4.7778 -4.7778 -4.2400 -4.2400 -3.6509 -3.6509 -3.3540 -3.3540 3.3291 3.3291 3.6788 3.6788 4.6375 4.6375 4.9405 4.9405 5.5104 5.5104 5.6501 5.6501 8.5335 8.5335 9.8539 9.8539 9.9487 9.9487 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0314-1.1800 ( 3989 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1322 -5.1322 -4.5085 -4.5085 -4.3056 -4.3056 -3.7076 -3.7076 -3.4338 -3.4338 3.0728 3.0728 3.6554 3.6554 4.9359 4.9359 4.9933 4.9933 5.1318 5.1318 5.3723 5.3723 8.5079 8.5079 9.9217 9.9217 9.9783 9.9783 10.6258 10.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0314-0.8803 ( 3997 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7251 -19.7251 -5.1324 -5.1324 -4.6462 -4.6462 -4.2778 -4.2778 -3.6716 -3.6716 -3.3781 -3.3781 3.3630 3.3630 3.8278 3.8278 4.6254 4.6254 4.9856 4.9856 5.3919 5.3919 5.4628 5.4628 8.6232 8.6232 9.8652 9.8652 9.9575 9.9575 10.7138 10.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0314-0.5806 ( 3971 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2073 -5.2073 -4.8991 -4.8991 -4.2128 -4.2128 -3.5458 -3.5458 -3.2297 -3.2297 3.7421 3.7421 4.0946 4.0946 4.6355 4.6355 4.9022 4.9022 5.7790 5.7790 5.8806 5.8806 8.8210 8.8210 9.6473 9.6473 9.7658 9.7658 10.5998 10.5998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2962-0.4213 ( 3968 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9197 -20.9197 -19.7684 -19.7684 -5.2737 -5.2737 -4.9300 -4.9300 -4.1744 -4.1744 -3.5042 -3.5042 -3.1975 -3.1975 3.6383 3.6383 4.2005 4.2005 4.7918 4.7918 5.0165 5.0165 5.7838 5.7838 6.0520 6.0520 9.1408 9.1408 9.2452 9.2452 9.7674 9.7674 10.5211 10.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2962-0.1216 ( 3976 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.4670 -5.4670 -4.9566 -4.9566 -4.0910 -4.0910 -3.3849 -3.3849 -3.1292 -3.1292 3.3933 3.3933 4.4825 4.4825 4.7929 4.7929 5.7324 5.7324 6.1148 6.1148 6.2688 6.2688 8.9245 8.9245 9.2518 9.2518 9.4468 9.4468 10.3321 10.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2962 0.1782 ( 3985 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.5117 -5.5117 -4.8812 -4.8812 -4.0984 -4.0984 -3.3835 -3.3835 -3.1626 -3.1626 3.4547 3.4547 4.4796 4.4796 4.8202 4.8202 5.7207 5.7207 6.0208 6.0208 6.2068 6.2068 8.9852 8.9852 9.2359 9.2359 9.4132 9.4132 10.5044 10.5048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2962 0.4779 ( 3981 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.3502 -5.3502 -4.8264 -4.8264 -4.1689 -4.1689 -3.4962 -3.4962 -3.2420 -3.2420 3.6691 3.6691 4.1115 4.1115 4.8107 4.8107 5.0872 5.0872 5.7981 5.7981 6.0133 6.0133 9.1068 9.1068 9.2118 9.2118 9.8180 9.8180 10.4315 10.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2962-1.6202 ( 3989 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0627 -5.0627 -4.8691 -4.8691 -4.2096 -4.2096 -3.6235 -3.6235 -3.3368 -3.3368 3.5995 3.5995 3.7606 3.7606 4.6288 4.6288 4.8148 4.8148 5.3866 5.3866 5.8292 5.8292 8.8698 8.8698 9.5835 9.5835 9.9722 9.9722 10.5462 10.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2962-1.3205 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0587 -5.0587 -4.6443 -4.6443 -4.2539 -4.2539 -3.7031 -3.7031 -3.4341 -3.4341 3.2185 3.2185 3.6840 3.6840 4.6785 4.6785 4.8539 4.8539 5.1806 5.1806 5.3968 5.3968 8.7501 8.7501 9.8310 9.8310 9.9414 9.9414 10.8838 10.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2962-1.0207 ( 3977 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0895 -5.0895 -4.5693 -4.5693 -4.2762 -4.2762 -3.7149 -3.7149 -3.4519 -3.4519 3.1865 3.1865 3.8065 3.8065 4.7424 4.7424 4.9134 4.9134 5.0489 5.0489 5.2904 5.2904 8.8108 8.8108 9.8214 9.8214 9.9370 9.9370 10.8425 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2962-0.7210 ( 3975 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1179 -5.1179 -4.7594 -4.7594 -4.2525 -4.2525 -3.6477 -3.6477 -3.3372 -3.3372 3.6652 3.6652 3.9586 3.9586 4.5005 4.5005 4.8065 4.8065 5.3168 5.3168 5.6809 5.6809 9.0025 9.0025 9.5796 9.5796 9.9913 9.9913 10.6262 10.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5609-0.5617 ( 3982 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0730 -5.0730 -4.8368 -4.8368 -4.2349 -4.2349 -3.6377 -3.6377 -3.3245 -3.3245 3.6403 3.6403 3.8424 3.8424 4.5472 4.5472 4.8092 4.8092 5.3523 5.3523 5.7903 5.7903 8.9494 8.9494 9.6120 9.6120 9.9817 9.9817 10.4943 10.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5609-0.2620 ( 3964 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2164 -5.2164 -4.9086 -4.9086 -4.1913 -4.1913 -3.5347 -3.5347 -3.2342 -3.2342 3.6219 3.6219 3.9862 3.9862 4.7875 4.7875 4.8686 4.8686 5.8399 5.8399 6.0638 6.0638 8.7068 8.7068 9.6519 9.6519 9.8538 9.8538 10.2254 10.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5609 0.0377 ( 3981 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.3502 -5.3502 -4.8264 -4.8264 -4.1689 -4.1689 -3.4962 -3.4962 -3.2420 -3.2420 3.6691 3.6691 4.1115 4.1115 4.8107 4.8107 5.0872 5.0872 5.7981 5.7981 6.0133 6.0133 9.1068 9.1068 9.2118 9.2118 9.8180 9.8180 10.4315 10.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5609 0.3375 ( 3983 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7586 -19.7586 -5.3133 -5.3133 -4.7637 -4.7637 -4.1870 -4.1870 -3.5329 -3.5329 -3.3027 -3.3027 3.8022 3.8022 3.9091 3.9091 4.8324 4.8324 4.9078 4.9078 5.7675 5.7675 5.8217 5.8217 8.7311 8.7311 9.6464 9.6464 9.7616 9.7616 10.7008 10.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5609-1.7606 ( 3983 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1246 -5.1246 -4.7891 -4.7891 -4.2028 -4.2028 -3.6215 -3.6215 -3.3701 -3.3701 3.5684 3.5684 3.8515 3.8515 4.6384 4.6384 4.8420 4.8420 5.3597 5.3597 5.7204 5.7204 8.8711 8.8711 9.5186 9.5186 9.9784 9.9784 10.7615 10.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5609-1.4609 ( 3971 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -4.9883 -4.9883 -4.7293 -4.7293 -4.2284 -4.2284 -3.7018 -3.7018 -3.4594 -3.4594 3.5229 3.5229 3.7116 3.7116 4.3127 4.3127 4.8675 4.8675 5.0111 5.0111 5.4123 5.4123 9.1385 9.1385 9.5556 9.5556 9.9364 9.9364 10.8676 10.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5609-1.1612 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9782 -4.9782 -4.6492 -4.6492 -4.2272 -4.2272 -3.7242 -3.7242 -3.5265 -3.5265 3.4107 3.4107 3.8316 3.8316 4.1144 4.1144 4.8093 4.8093 5.0779 5.0779 5.1380 5.1380 9.1493 9.1493 9.7890 9.7890 9.8673 9.8673 10.8413 10.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5609-0.8614 ( 3978 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0151 -5.0151 -4.6767 -4.6767 -4.2450 -4.2450 -3.7166 -3.7166 -3.4583 -3.4583 3.4336 3.4336 3.8612 3.8612 4.4130 4.4130 4.7591 4.7591 4.9481 4.9481 5.4277 5.4277 9.2046 9.2046 9.6354 9.6354 9.9131 9.9131 10.6292 10.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2926 0.4213 ( 3990 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0733 -5.0733 -4.6120 -4.6120 -4.2630 -4.2630 -3.7072 -3.7072 -3.4424 -3.4424 3.2758 3.2758 3.6526 3.6526 4.7393 4.7393 4.8295 4.8295 5.1396 5.1396 5.3489 5.3489 8.8378 8.8378 9.8254 9.8254 9.9392 9.9392 10.8260 10.8260 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 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 = 0.1250-1.2926 0.7210 ( 3994 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7250 -19.7250 -5.0689 -5.0689 -4.7778 -4.7778 -4.2400 -4.2400 -3.6509 -3.6509 -3.3540 -3.3540 3.3291 3.3291 3.6788 3.6788 4.6375 4.6375 4.9405 4.9405 5.5104 5.5104 5.6501 5.6501 8.5335 8.5335 9.8539 9.8539 9.9487 9.9487 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2926 1.0207 ( 3989 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0627 -5.0627 -4.8691 -4.8691 -4.2096 -4.2096 -3.6235 -3.6235 -3.3368 -3.3368 3.5995 3.5995 3.7606 3.7606 4.6288 4.6288 4.8148 4.8148 5.3866 5.3866 5.8292 5.8292 8.8698 8.8698 9.5835 9.5835 9.9722 9.9722 10.5461 10.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2926 1.3205 ( 3983 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1246 -5.1246 -4.7891 -4.7891 -4.2028 -4.2028 -3.6215 -3.6215 -3.3701 -3.3701 3.5684 3.5684 3.8515 3.8515 4.6384 4.6384 4.8420 4.8420 5.3597 5.3597 5.7204 5.7204 8.8711 8.8711 9.5186 9.5186 9.9784 9.9784 10.7615 10.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2926-0.7776 ( 3984 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.1008 -5.1008 -4.7441 -4.7441 -4.2153 -4.2153 -3.6517 -3.6517 -3.3823 -3.3823 3.1720 3.1720 3.8789 3.8789 4.6559 4.6559 4.9231 4.9231 5.5288 5.5288 5.6309 5.6309 8.3644 8.3644 9.8620 9.8620 9.9606 9.9606 10.9671 10.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2926-0.4779 ( 3985 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0561 -5.0561 -4.6479 -4.6479 -4.2523 -4.2523 -3.7047 -3.7047 -3.4320 -3.4320 3.0815 3.0815 3.8719 3.8719 4.5929 4.5929 4.8962 4.8962 5.1632 5.1632 5.4502 5.4502 8.6053 8.6053 9.8339 9.8339 9.9429 9.9429 10.9586 10.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2926-0.1782 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9772 -4.9772 -4.6491 -4.6491 -4.2289 -4.2289 -3.7268 -3.7268 -3.5230 -3.5230 3.3873 3.3873 3.8984 3.8984 4.0632 4.0632 4.8375 4.8375 5.0678 5.0678 5.1269 5.1269 9.1183 9.1183 9.7793 9.7793 9.8714 9.8714 10.9479 10.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2926 0.1216 ( 3974 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9797 -4.9797 -4.6492 -4.6492 -4.2250 -4.2250 -3.7204 -3.7204 -3.5314 -3.5314 3.4777 3.4777 3.6938 3.6938 4.2184 4.2184 4.7451 4.7451 5.1042 5.1042 5.1432 5.1432 9.1934 9.1934 9.8084 9.8084 9.8586 9.8586 10.7211 10.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0278 0.2809 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0856 -5.0856 -4.5808 -4.5808 -4.2727 -4.2727 -3.7121 -3.7121 -3.4497 -3.4497 3.2547 3.2547 3.7104 3.7104 4.7851 4.7851 4.8336 4.8336 5.0853 5.0853 5.3071 5.3071 8.8633 8.8633 9.8214 9.8214 9.9375 9.9375 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0278 0.5806 ( 3989 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1322 -5.1322 -4.5085 -4.5085 -4.3056 -4.3056 -3.7076 -3.7076 -3.4338 -3.4338 3.0728 3.0728 3.6554 3.6554 4.9359 4.9359 4.9933 4.9933 5.1318 5.1318 5.3723 5.3723 8.5079 8.5079 9.9217 9.9217 9.9783 9.9783 10.6258 10.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0278 0.8803 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0587 -5.0587 -4.6443 -4.6443 -4.2539 -4.2539 -3.7031 -3.7031 -3.4341 -3.4341 3.2185 3.2185 3.6840 3.6840 4.6785 4.6785 4.8539 4.8539 5.1806 5.1806 5.3968 5.3968 8.7501 8.7501 9.8310 9.8310 9.9414 9.9414 10.8839 10.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0278 1.1800 ( 3971 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -4.9883 -4.9883 -4.7293 -4.7293 -4.2284 -4.2284 -3.7018 -3.7018 -3.4594 -3.4594 3.5229 3.5229 3.7116 3.7116 4.3127 4.3127 4.8675 4.8675 5.0111 5.0111 5.4123 5.4123 9.1385 9.1385 9.5556 9.5556 9.9364 9.9364 10.8676 10.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0278-0.9180 ( 3985 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0561 -5.0561 -4.6479 -4.6479 -4.2523 -4.2523 -3.7047 -3.7047 -3.4320 -3.4320 3.0815 3.0815 3.8719 3.8719 4.5929 4.5929 4.8962 4.8962 5.1632 5.1632 5.4502 5.4502 8.6053 8.6053 9.8339 9.8339 9.9429 9.9429 10.9586 10.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0278-0.6183 ( 3984 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9701 -20.9701 -20.9330 -20.9330 -19.7111 -19.7111 -5.1128 -5.1128 -4.5536 -4.5536 -4.2975 -4.2975 -3.7054 -3.7054 -3.4116 -3.4116 2.8856 2.8856 3.8677 3.8677 4.7285 4.7285 4.9295 4.9295 5.3991 5.3991 5.4729 5.4729 8.2814 8.2814 9.9137 9.9137 9.9745 9.9745 10.9646 10.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0278-0.3186 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0834 -5.0834 -4.5846 -4.5846 -4.2703 -4.2703 -3.7137 -3.7137 -3.4477 -3.4477 3.1170 3.1170 3.8895 3.8895 4.6646 4.6646 4.9537 4.9537 5.0587 5.0587 5.3326 5.3326 8.7142 8.7142 9.8252 9.8252 9.9384 9.9384 10.8948 10.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0278-0.0189 ( 3978 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0151 -5.0151 -4.6767 -4.6767 -4.2450 -4.2450 -3.7166 -3.7166 -3.4583 -3.4583 3.4336 3.4336 3.8612 3.8612 4.4130 4.4130 4.7591 4.7591 4.9481 4.9481 5.4277 5.4277 9.2046 9.2046 9.6354 9.6354 9.9131 9.9131 10.6292 10.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7630 0.1404 ( 3972 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0967 -5.0967 -4.7898 -4.7898 -4.2536 -4.2536 -3.6471 -3.6471 -3.3251 -3.3251 3.6679 3.6679 3.9343 3.9343 4.4796 4.4796 4.8125 4.8125 5.3176 5.3176 5.7326 5.7326 9.0048 9.0048 9.6098 9.6098 9.9896 9.9896 10.5341 10.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7630 0.4402 ( 3997 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7251 -19.7251 -5.1324 -5.1324 -4.6462 -4.6462 -4.2778 -4.2778 -3.6716 -3.6716 -3.3781 -3.3781 3.3630 3.3630 3.8278 3.8278 4.6254 4.6254 4.9856 4.9856 5.3919 5.3919 5.4628 5.4628 8.6232 8.6232 9.8652 9.8652 9.9575 9.9575 10.7138 10.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7630 0.7399 ( 3977 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0895 -5.0895 -4.5693 -4.5693 -4.2762 -4.2762 -3.7149 -3.7149 -3.4519 -3.4519 3.1865 3.1865 3.8065 3.8065 4.7424 4.7424 4.9134 4.9134 5.0489 5.0489 5.2904 5.2904 8.8108 8.8108 9.8214 9.8214 9.9370 9.9370 10.8425 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7630 1.0396 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9782 -4.9782 -4.6492 -4.6492 -4.2272 -4.2272 -3.7242 -3.7242 -3.5265 -3.5265 3.4107 3.4107 3.8316 3.8316 4.1144 4.1144 4.8093 4.8093 5.0779 5.0779 5.1380 5.1380 9.1493 9.1493 9.7890 9.7890 9.8673 9.8673 10.8413 10.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7630-1.0585 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9772 -4.9772 -4.6491 -4.6491 -4.2289 -4.2289 -3.7268 -3.7268 -3.5230 -3.5230 3.3873 3.3873 3.8984 3.8984 4.0632 4.0632 4.8375 4.8375 5.0678 5.0678 5.1269 5.1269 9.1183 9.1183 9.7793 9.7793 9.8714 9.8714 10.9479 10.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7630-0.7587 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0834 -5.0834 -4.5846 -4.5846 -4.2703 -4.2703 -3.7137 -3.7137 -3.4477 -3.4477 3.1170 3.1170 3.8895 3.8895 4.6646 4.6646 4.9537 4.9537 5.0587 5.0587 5.3326 5.3326 8.7142 8.7142 9.8252 9.8252 9.9384 9.9384 10.8948 10.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7630-0.4590 ( 3978 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7251 -19.7251 -5.1414 -5.1414 -4.6373 -4.6373 -4.2659 -4.2659 -3.6733 -3.6733 -3.3892 -3.3892 3.2962 3.2962 3.9061 3.9061 4.6601 4.6601 4.9765 4.9765 5.3597 5.3597 5.4724 5.4724 8.5504 8.5504 9.8685 9.8685 9.9624 9.9624 10.9089 11.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7630-0.1593 ( 3975 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1179 -5.1179 -4.7594 -4.7594 -4.2525 -4.2525 -3.6477 -3.6477 -3.3372 -3.3372 3.6652 3.6652 3.9586 3.9586 4.5005 4.5005 4.8065 4.8065 5.3168 5.3168 5.6809 5.6809 9.0025 9.0025 9.5796 9.5796 9.9913 9.9913 10.6262 10.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4982 0.0000 ( 3976 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9198 -20.9198 -19.7684 -19.7684 -5.2246 -5.2246 -4.9901 -4.9901 -4.1763 -4.1763 -3.5068 -3.5068 -3.1804 -3.1804 3.6283 3.6283 4.2367 4.2367 4.7830 4.7830 4.9885 4.9885 5.7747 5.7747 6.0686 6.0686 9.1612 9.1612 9.2581 9.2581 9.7441 9.7441 10.5615 10.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4982 0.2997 ( 3971 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2073 -5.2073 -4.8991 -4.8991 -4.2128 -4.2128 -3.5458 -3.5458 -3.2297 -3.2297 3.7421 3.7421 4.0946 4.0946 4.6355 4.6355 4.9022 4.9022 5.7790 5.7790 5.8806 5.8806 8.8210 8.8210 9.6473 9.6473 9.7658 9.7658 10.5998 10.5998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4982 0.5994 ( 3975 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1179 -5.1179 -4.7594 -4.7594 -4.2525 -4.2525 -3.6477 -3.6477 -3.3372 -3.3372 3.6652 3.6652 3.9586 3.9586 4.5005 4.5005 4.8065 4.8065 5.3168 5.3168 5.6809 5.6809 9.0025 9.0025 9.5796 9.5796 9.9913 9.9913 10.6262 10.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4982 0.8992 ( 3978 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0151 -5.0151 -4.6767 -4.6767 -4.2450 -4.2450 -3.7166 -3.7166 -3.4583 -3.4583 3.4336 3.4336 3.8612 3.8612 4.4130 4.4130 4.7591 4.7591 4.9481 4.9481 5.4277 5.4277 9.2046 9.2046 9.6354 9.6354 9.9131 9.9131 10.6292 10.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4982-1.1989 ( 3974 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9797 -4.9797 -4.6492 -4.6492 -4.2250 -4.2250 -3.7204 -3.7204 -3.5314 -3.5314 3.4777 3.4777 3.6938 3.6938 4.2184 4.2184 4.7451 4.7451 5.1042 5.1042 5.1432 5.1432 9.1934 9.1934 9.8084 9.8084 9.8586 9.8586 10.7211 10.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4982-0.8992 ( 3978 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0151 -5.0151 -4.6767 -4.6767 -4.2450 -4.2450 -3.7166 -3.7166 -3.4583 -3.4583 3.4336 3.4336 3.8612 3.8612 4.4130 4.4130 4.7591 4.7591 4.9481 4.9481 5.4277 5.4277 9.2046 9.2046 9.6354 9.6354 9.9131 9.9131 10.6292 10.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4982-0.5994 ( 3975 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1179 -5.1179 -4.7594 -4.7594 -4.2525 -4.2525 -3.6477 -3.6477 -3.3372 -3.3372 3.6652 3.6652 3.9586 3.9586 4.5005 4.5005 4.8065 4.8065 5.3168 5.3168 5.6809 5.6809 9.0025 9.0025 9.5796 9.5796 9.9913 9.9913 10.6262 10.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4982-0.2997 ( 3971 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2073 -5.2073 -4.8991 -4.8991 -4.2128 -4.2128 -3.5458 -3.5458 -3.2297 -3.2297 3.7421 3.7421 4.0946 4.0946 4.6355 4.6355 4.9022 4.9022 5.7790 5.7790 5.8806 5.8806 8.8210 8.8210 9.6473 9.6473 9.7658 9.7658 10.5998 10.5998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4669-0.2809 ( 3967 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.1759 -5.1759 -4.9459 -4.9459 -4.2065 -4.2065 -3.5425 -3.5425 -3.2181 -3.2181 3.6722 3.6722 4.0722 4.0722 4.6743 4.6743 4.8839 4.8839 5.8116 5.8116 5.9843 5.9843 8.7854 8.7854 9.6497 9.6497 9.7983 9.7983 10.3824 10.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4669 0.0189 ( 3968 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9197 -20.9197 -19.7684 -19.7684 -5.2737 -5.2737 -4.9300 -4.9300 -4.1744 -4.1744 -3.5042 -3.5042 -3.1975 -3.1975 3.6383 3.6383 4.2005 4.2005 4.7918 4.7918 5.0165 5.0165 5.7838 5.7838 6.0520 6.0520 9.1408 9.1408 9.2452 9.2452 9.7674 9.7674 10.5211 10.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4669 0.3186 ( 3967 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2668 -5.2668 -4.8203 -4.8203 -4.2060 -4.2060 -3.5431 -3.5431 -3.2630 -3.2630 3.7925 3.7925 4.0212 4.0212 4.7113 4.7113 4.9121 4.9121 5.7586 5.7586 5.8154 5.8154 8.7958 8.7958 9.6459 9.6459 9.7535 9.7535 10.7896 10.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4669 0.6183 ( 3981 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1285 -5.1285 -4.7611 -4.7611 -4.2302 -4.2302 -3.6380 -3.6380 -3.3552 -3.3552 3.6223 3.6223 3.9181 3.9181 4.5798 4.5798 4.8109 4.8109 5.3410 5.3410 5.6710 5.6710 8.9469 8.9469 9.5425 9.5425 9.9867 9.9867 10.7068 10.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4669-1.4797 ( 3966 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0027 -5.0027 -4.7025 -4.7025 -4.2363 -4.2363 -3.7092 -3.7092 -3.4588 -3.4588 3.4699 3.4699 3.7915 3.7915 4.3662 4.3662 4.7904 4.7904 5.0069 5.0069 5.4156 5.4156 9.1707 9.1707 9.5931 9.5931 9.9269 9.9269 10.7411 10.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4669-1.1800 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9792 -4.9792 -4.6492 -4.6492 -4.2256 -4.2256 -3.7216 -3.7216 -3.5300 -3.5300 3.4502 3.4502 3.7427 3.7427 4.1826 4.1826 4.7720 4.7720 5.0809 5.0809 5.1539 5.1539 9.1804 9.1804 9.8017 9.8017 9.8618 9.8618 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4669-0.8803 ( 3968 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0198 -5.0198 -4.6662 -4.6662 -4.2489 -4.2489 -3.7196 -3.7196 -3.4581 -3.4581 3.4207 3.4207 3.8912 3.8912 4.4215 4.4215 4.7885 4.7885 4.8866 4.8866 5.4350 5.4350 9.2192 9.2192 9.6552 9.6552 9.9052 9.9052 10.5861 10.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4669-0.5806 ( 3972 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0967 -5.0967 -4.7898 -4.7898 -4.2536 -4.2536 -3.6471 -3.6471 -3.3251 -3.3251 3.6679 3.6679 3.9343 3.9343 4.4796 4.4796 4.8125 4.8125 5.3176 5.3176 5.7326 5.7326 9.0048 9.0048 9.6098 9.6098 9.9896 9.9896 10.5341 10.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2021-0.4213 ( 3968 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9505 -20.9505 -20.9197 -20.9197 -19.7684 -19.7684 -5.2737 -5.2737 -4.9300 -4.9300 -4.1744 -4.1744 -3.5042 -3.5042 -3.1975 -3.1975 3.6383 3.6383 4.2005 4.2005 4.7918 4.7918 5.0165 5.0165 5.7838 5.7838 6.0520 6.0520 9.1408 9.1408 9.2452 9.2452 9.7674 9.7674 10.5211 10.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2021-0.1216 ( 3976 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.4670 -5.4670 -4.9566 -4.9566 -4.0910 -4.0910 -3.3849 -3.3849 -3.1292 -3.1292 3.3933 3.3933 4.4825 4.4825 4.7929 4.7929 5.7324 5.7324 6.1148 6.1148 6.2688 6.2688 8.9245 8.9245 9.2518 9.2518 9.4468 9.4468 10.3321 10.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2021 0.1782 ( 3985 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.5117 -5.5117 -4.8812 -4.8812 -4.0984 -4.0984 -3.3835 -3.3835 -3.1626 -3.1626 3.4547 3.4547 4.4796 4.4796 4.8202 4.8202 5.7207 5.7207 6.0208 6.0208 6.2068 6.2068 8.9852 8.9852 9.2359 9.2359 9.4132 9.4132 10.5044 10.5048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2021 0.4779 ( 3981 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.3502 -5.3502 -4.8264 -4.8264 -4.1689 -4.1689 -3.4962 -3.4962 -3.2420 -3.2420 3.6691 3.6691 4.1115 4.1115 4.8107 4.8107 5.0872 5.0872 5.7981 5.7981 6.0133 6.0133 9.1068 9.1068 9.2118 9.2118 9.8180 9.8180 10.4315 10.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2021-1.6202 ( 3989 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0627 -5.0627 -4.8691 -4.8691 -4.2096 -4.2096 -3.6235 -3.6235 -3.3368 -3.3368 3.5995 3.5995 3.7606 3.7606 4.6288 4.6288 4.8148 4.8148 5.3866 5.3866 5.8292 5.8292 8.8698 8.8698 9.5835 9.5835 9.9722 9.9722 10.5461 10.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2021-1.3205 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0587 -5.0587 -4.6443 -4.6443 -4.2539 -4.2539 -3.7031 -3.7031 -3.4341 -3.4341 3.2185 3.2185 3.6840 3.6840 4.6785 4.6785 4.8539 4.8539 5.1806 5.1806 5.3968 5.3968 8.7501 8.7501 9.8310 9.8310 9.9414 9.9414 10.8839 10.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2021-1.0207 ( 3977 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0895 -5.0895 -4.5693 -4.5693 -4.2762 -4.2762 -3.7149 -3.7149 -3.4519 -3.4519 3.1865 3.1865 3.8065 3.8065 4.7424 4.7424 4.9134 4.9134 5.0489 5.0489 5.2904 5.2904 8.8108 8.8108 9.8214 9.8214 9.9370 9.9370 10.8425 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2021-0.7210 ( 3975 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1179 -5.1179 -4.7594 -4.7594 -4.2525 -4.2525 -3.6477 -3.6477 -3.3372 -3.3372 3.6652 3.6652 3.9586 3.9586 4.5005 4.5005 4.8065 4.8065 5.3168 5.3168 5.6809 5.6809 9.0025 9.0025 9.5796 9.5796 9.9913 9.9913 10.6262 10.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0627-0.5617 ( 3967 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2668 -5.2668 -4.8203 -4.8203 -4.2060 -4.2060 -3.5431 -3.5431 -3.2630 -3.2630 3.7925 3.7925 4.0212 4.0212 4.7113 4.7113 4.9121 4.9121 5.7586 5.7586 5.8154 5.8154 8.7958 8.7958 9.6459 9.6459 9.7535 9.7535 10.7896 10.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0627-0.2620 ( 3985 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.5117 -5.5117 -4.8812 -4.8812 -4.0984 -4.0984 -3.3835 -3.3835 -3.1626 -3.1626 3.4547 3.4547 4.4796 4.4796 4.8202 4.8202 5.7207 5.7207 6.0208 6.0208 6.2068 6.2068 8.9852 8.9852 9.2359 9.2359 9.4132 9.4132 10.5044 10.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0627 0.0377 ( 3980 PWs) bands (ev): -42.5173 -42.5173 -21.4366 -21.4366 -20.9455 -20.9455 -20.9017 -20.9017 -19.8053 -19.8053 -5.6477 -5.6477 -4.8406 -4.8406 -4.0564 -4.0564 -3.3068 -3.3068 -3.1551 -3.1551 3.3709 3.3709 4.7553 4.7553 4.7925 4.7925 5.7178 5.7178 6.4198 6.4198 6.4829 6.4829 8.9933 8.9933 8.9944 8.9944 9.3079 9.3079 10.2150 10.2150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0627 0.3375 ( 3974 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.5664 -5.5664 -4.7796 -4.7796 -4.1116 -4.1116 -3.3824 -3.3824 -3.2053 -3.2053 3.5266 3.5266 4.4125 4.4125 4.7992 4.7992 5.7306 5.7306 5.9813 5.9813 6.2515 6.2515 8.9086 8.9086 9.2530 9.2530 9.5852 9.5852 10.3177 10.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0627-1.7606 ( 3981 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.2777 -5.2777 -4.8376 -4.8376 -4.1736 -4.1736 -3.5241 -3.5241 -3.2727 -3.2727 3.6193 3.6193 3.9004 3.9004 4.8601 4.8601 4.8997 4.8997 5.8492 5.8492 6.0705 6.0705 8.6386 8.6386 9.6527 9.6527 9.8916 9.8916 10.1782 10.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0627-1.4609 ( 3990 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7250 -19.7250 -5.0449 -5.0449 -4.8239 -4.8239 -4.2195 -4.2195 -3.6432 -3.6432 -3.3551 -3.3551 3.2418 3.2418 3.7020 3.7020 4.6732 4.6732 4.9175 4.9175 5.5431 5.5431 5.7258 5.7258 8.4236 8.4236 9.8522 9.8522 9.9507 9.9507 10.6987 10.6987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0627-1.1612 ( 4003 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1227 -5.1227 -4.5315 -4.5315 -4.3009 -4.3009 -3.7064 -3.7064 -3.4227 -3.4227 2.9712 2.9712 3.7588 3.7588 4.8370 4.8370 4.9586 4.9586 5.2756 5.2756 5.4183 5.4183 8.3933 8.3933 9.9178 9.9178 9.9765 9.9765 10.7997 11.1457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0627-0.8614 ( 3978 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7251 -19.7251 -5.1414 -5.1414 -4.6373 -4.6373 -4.2659 -4.2659 -3.6733 -3.6733 -3.3892 -3.3892 3.2962 3.2962 3.9061 3.9061 4.6601 4.6601 4.9765 4.9765 5.3597 5.3597 5.4724 5.4724 8.5504 8.5504 9.8685 9.8685 9.9624 9.9624 10.9089 10.9089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3275-0.7021 ( 3981 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1285 -5.1285 -4.7611 -4.7611 -4.2302 -4.2302 -3.6380 -3.6380 -3.3552 -3.3552 3.6223 3.6223 3.9181 3.9181 4.5798 4.5798 4.8109 4.8109 5.3410 5.3410 5.6710 5.6710 8.9469 8.9469 9.5425 9.5425 9.9867 9.9867 10.7068 10.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3275-0.4024 ( 3981 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.3502 -5.3502 -4.8264 -4.8264 -4.1689 -4.1689 -3.4962 -3.4962 -3.2420 -3.2420 3.6691 3.6691 4.1115 4.1115 4.8107 4.8107 5.0872 5.0872 5.7981 5.7981 6.0133 6.0133 9.1068 9.1068 9.2118 9.2118 9.8180 9.8180 10.4315 10.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3275-0.1027 ( 3974 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.5664 -5.5664 -4.7796 -4.7796 -4.1116 -4.1116 -3.3824 -3.3824 -3.2053 -3.2053 3.5266 3.5266 4.4125 4.4125 4.7992 4.7992 5.7306 5.7306 5.9813 5.9813 6.2515 6.2515 8.9086 8.9086 9.2530 9.2530 9.5852 9.5852 10.3177 10.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3275 0.1970 ( 3979 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.5961 -5.5961 -4.7119 -4.7119 -4.1240 -4.1240 -3.3794 -3.3794 -3.2427 -3.2427 3.5990 3.5990 4.4056 4.4056 4.8271 4.8271 5.6677 5.6677 5.9358 5.9358 6.1910 6.1910 8.9649 8.9649 9.2374 9.2374 9.5380 9.5380 10.4396 10.4396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3275-1.9010 ( 3983 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4044 -5.4044 -4.7441 -4.7441 -4.1618 -4.1618 -3.4833 -3.4833 -3.2938 -3.2938 3.7171 3.7171 4.0105 4.0105 4.8291 4.8291 5.1626 5.1626 5.7960 5.7960 5.9806 5.9806 9.0968 9.0968 9.1679 9.1679 9.8700 9.8700 10.3340 10.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3275-1.6013 ( 3984 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0790 -5.0790 -4.8623 -4.8623 -4.1908 -4.1908 -3.6110 -3.6110 -3.3568 -3.3568 3.5562 3.5562 3.7444 3.7444 4.6668 4.6668 4.8424 4.8424 5.3943 5.3943 5.8313 5.8313 8.8154 8.8154 9.5450 9.5450 9.9678 9.9678 10.6667 10.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3275-1.3016 ( 3994 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9372 -20.9372 -19.7111 -19.7111 -5.0510 -5.0510 -4.6593 -4.6593 -4.2499 -4.2499 -3.7022 -3.7022 -3.4298 -3.4298 3.1356 3.1356 3.7751 3.7751 4.6284 4.6284 4.8732 4.8732 5.1896 5.1896 5.4396 5.4396 8.6542 8.6542 9.8344 9.8344 9.9430 9.9430 10.9345 10.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3275-1.0019 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0834 -5.0834 -4.5846 -4.5846 -4.2703 -4.2703 -3.7137 -3.7137 -3.4477 -3.4477 3.1170 3.1170 3.8895 3.8895 4.6646 4.6646 4.9537 4.9537 5.0587 5.0587 5.3326 5.3326 8.7142 8.7142 9.8252 9.8252 9.9384 9.9384 10.8948 10.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.5260 0.2809 ( 3966 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0027 -5.0027 -4.7025 -4.7025 -4.2363 -4.2363 -3.7092 -3.7092 -3.4588 -3.4588 3.4699 3.4699 3.7915 3.7915 4.3662 4.3662 4.7904 4.7904 5.0069 5.0069 5.4156 5.4156 9.1707 9.1707 9.5931 9.5931 9.9269 9.9269 10.7411 10.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.5260 0.5806 ( 3989 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0627 -5.0627 -4.8691 -4.8691 -4.2096 -4.2096 -3.6235 -3.6235 -3.3368 -3.3368 3.5995 3.5995 3.7606 3.7606 4.6288 4.6288 4.8148 4.8148 5.3866 5.3866 5.8292 5.8292 8.8698 8.8698 9.5835 9.5835 9.9722 9.9722 10.5461 10.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.5260 0.8803 ( 3981 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.2777 -5.2777 -4.8376 -4.8376 -4.1736 -4.1736 -3.5241 -3.5241 -3.2727 -3.2727 3.6193 3.6193 3.9004 3.9004 4.8601 4.8601 4.8997 4.8997 5.8492 5.8492 6.0705 6.0705 8.6386 8.6386 9.6527 9.6527 9.8916 9.8916 10.1782 10.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.5260 1.1800 ( 3983 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4044 -5.4044 -4.7441 -4.7441 -4.1618 -4.1618 -3.4833 -3.4833 -3.2938 -3.2938 3.7171 3.7171 4.0105 4.0105 4.8291 4.8291 5.1626 5.1626 5.7960 5.7960 5.9806 5.9806 9.0968 9.0968 9.1679 9.1679 9.8700 9.8700 10.3340 10.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.5260-0.9180 ( 3989 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.3327 -5.3327 -4.7497 -4.7497 -4.1677 -4.1677 -3.5192 -3.5192 -3.3266 -3.3266 3.7578 3.7578 3.8350 3.8350 4.8852 4.8852 4.9322 4.9322 5.8019 5.8019 5.8945 5.8945 8.6620 8.6620 9.6488 9.6488 9.7956 9.7956 10.4908 10.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.5260-0.6183 ( 3985 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1059 -5.1059 -4.8283 -4.8283 -4.1875 -4.1875 -3.6093 -3.6093 -3.3716 -3.3716 3.5412 3.5412 3.7843 3.7843 4.6656 4.6656 4.8600 4.8600 5.3787 5.3787 5.7893 5.7893 8.8169 8.8169 9.5194 9.5194 9.9706 9.9706 10.7848 10.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.5260-0.3186 ( 3988 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9428 -20.9428 -19.7111 -19.7111 -4.9815 -4.9815 -4.7410 -4.7410 -4.2253 -4.2253 -3.6988 -3.6988 -3.4596 -3.4596 3.5629 3.5629 3.6614 3.6614 4.2921 4.2921 4.9169 4.9169 4.9905 4.9905 5.4132 5.4132 9.1256 9.1256 9.5409 9.5409 9.9396 9.9396 10.9260 10.9260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.5260-0.0189 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9772 -4.9772 -4.6491 -4.6491 -4.2289 -4.2289 -3.7268 -3.7268 -3.5230 -3.5230 3.3873 3.3873 3.8984 3.8984 4.0632 4.0632 4.8375 4.8375 5.0678 5.0678 5.1269 5.1269 9.1183 9.1183 9.7793 9.7793 9.8714 9.8714 10.9479 10.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2612 0.1404 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9792 -4.9792 -4.6492 -4.6492 -4.2256 -4.2256 -3.7216 -3.7216 -3.5300 -3.5300 3.4502 3.4502 3.7427 3.7427 4.1826 4.1826 4.7720 4.7720 5.0809 5.0809 5.1539 5.1539 9.1804 9.1804 9.8017 9.8017 9.8618 9.8618 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2612 0.4402 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0587 -5.0587 -4.6443 -4.6443 -4.2539 -4.2539 -3.7031 -3.7031 -3.4341 -3.4341 3.2185 3.2185 3.6840 3.6840 4.6785 4.6785 4.8539 4.8539 5.1806 5.1806 5.3968 5.3968 8.7501 8.7501 9.8310 9.8310 9.9414 9.9414 10.8838 10.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2612 0.7399 ( 3990 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7250 -19.7250 -5.0449 -5.0449 -4.8239 -4.8239 -4.2195 -4.2195 -3.6432 -3.6432 -3.3551 -3.3551 3.2418 3.2418 3.7020 3.7020 4.6732 4.6732 4.9175 4.9175 5.5431 5.5431 5.7258 5.7258 8.4236 8.4236 9.8522 9.8522 9.9507 9.9507 10.6987 10.6987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2612 1.0396 ( 3984 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0790 -5.0790 -4.8623 -4.8623 -4.1908 -4.1908 -3.6110 -3.6110 -3.3568 -3.3568 3.5562 3.5562 3.7444 3.7444 4.6668 4.6668 4.8424 4.8424 5.3943 5.3943 5.8313 5.8313 8.8154 8.8154 9.5450 9.5450 9.9678 9.9678 10.6667 10.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2612-1.0585 ( 3985 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1059 -5.1059 -4.8283 -4.8283 -4.1875 -4.1875 -3.6093 -3.6093 -3.3716 -3.3716 3.5412 3.5412 3.7843 3.7843 4.6656 4.6656 4.8600 4.8600 5.3787 5.3787 5.7893 5.7893 8.8169 8.8169 9.5194 9.5194 9.9706 9.9706 10.7848 10.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2612-0.7587 ( 3981 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.0627 -5.0627 -4.8052 -4.8052 -4.2098 -4.2098 -3.6430 -3.6430 -3.3670 -3.3670 3.1793 3.1793 3.7827 3.7827 4.6758 4.6758 4.9108 4.9108 5.5514 5.5514 5.7229 5.7229 8.3541 8.3541 9.8555 9.8555 9.9557 9.9557 10.8173 10.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2612-0.4590 ( 3994 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9372 -20.9372 -19.7111 -19.7111 -5.0510 -5.0510 -4.6593 -4.6593 -4.2499 -4.2499 -3.7022 -3.7022 -3.4298 -3.4298 3.1356 3.1356 3.7751 3.7751 4.6284 4.6284 4.8732 4.8732 5.1896 5.1896 5.4396 5.4396 8.6542 8.6542 9.8344 9.8344 9.9430 9.9430 10.9345 10.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2612-0.1593 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9782 -4.9782 -4.6492 -4.6492 -4.2272 -4.2272 -3.7242 -3.7242 -3.5265 -3.5265 3.4107 3.4107 3.8316 3.8316 4.1144 4.1144 4.8093 4.8093 5.0779 5.0779 5.1380 5.1380 9.1493 9.1493 9.7890 9.7890 9.8673 9.8673 10.8413 10.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9964 0.0000 ( 3968 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0198 -5.0198 -4.6662 -4.6662 -4.2489 -4.2489 -3.7196 -3.7196 -3.4581 -3.4581 3.4207 3.4207 3.8912 3.8912 4.4215 4.4215 4.7885 4.7885 4.8866 4.8866 5.4350 5.4350 9.2192 9.2192 9.6552 9.6552 9.9052 9.9052 10.5861 10.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9964 0.2997 ( 3977 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0895 -5.0895 -4.5693 -4.5693 -4.2762 -4.2762 -3.7149 -3.7149 -3.4519 -3.4519 3.1865 3.1865 3.8065 3.8065 4.7424 4.7424 4.9134 4.9134 5.0489 5.0489 5.2904 5.2904 8.8108 8.8108 9.8214 9.8214 9.9370 9.9370 10.8425 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9964 0.5994 ( 4003 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1227 -5.1227 -4.5315 -4.5315 -4.3009 -4.3009 -3.7064 -3.7064 -3.4227 -3.4227 2.9712 2.9712 3.7588 3.7588 4.8370 4.8370 4.9586 4.9586 5.2756 5.2756 5.4183 5.4183 8.3933 8.3933 9.9178 9.9178 9.9765 9.9765 10.7997 11.1454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9964 0.8992 ( 3994 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9372 -20.9372 -19.7111 -19.7111 -5.0510 -5.0510 -4.6593 -4.6593 -4.2499 -4.2499 -3.7022 -3.7022 -3.4298 -3.4298 3.1356 3.1356 3.7751 3.7751 4.6284 4.6284 4.8732 4.8732 5.1896 5.1896 5.4396 5.4396 8.6542 8.6542 9.8344 9.8344 9.9430 9.9430 10.9345 10.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9964-1.1989 ( 3988 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9428 -20.9428 -19.7111 -19.7111 -4.9815 -4.9815 -4.7410 -4.7410 -4.2253 -4.2253 -3.6988 -3.6988 -3.4596 -3.4596 3.5629 3.5629 3.6614 3.6614 4.2921 4.2921 4.9169 4.9169 4.9905 4.9905 5.4132 5.4132 9.1256 9.1256 9.5409 9.5409 9.9396 9.9396 10.9260 10.9260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9964-0.8992 ( 3994 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9372 -20.9372 -19.7111 -19.7111 -5.0510 -5.0510 -4.6593 -4.6593 -4.2499 -4.2499 -3.7022 -3.7022 -3.4298 -3.4298 3.1356 3.1356 3.7751 3.7751 4.6284 4.6284 4.8732 4.8732 5.1896 5.1896 5.4396 5.4396 8.6542 8.6542 9.8344 9.8344 9.9430 9.9430 10.9345 10.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9964-0.5994 ( 4003 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1227 -5.1227 -4.5315 -4.5315 -4.3009 -4.3009 -3.7064 -3.7064 -3.4227 -3.4227 2.9712 2.9712 3.7588 3.7588 4.8370 4.8370 4.9586 4.9586 5.2756 5.2756 5.4183 5.4183 8.3933 8.3933 9.9178 9.9178 9.9765 9.9765 10.7997 11.1458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9964-0.2997 ( 3977 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0895 -5.0895 -4.5693 -4.5693 -4.2762 -4.2762 -3.7149 -3.7149 -3.4519 -3.4519 3.1865 3.1865 3.8065 3.8065 4.7424 4.7424 4.9134 4.9134 5.0489 5.0489 5.2904 5.2904 8.8108 8.8108 9.8214 9.8214 9.9370 9.9370 10.8425 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7316-0.1404 ( 3972 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0967 -5.0967 -4.7898 -4.7898 -4.2536 -4.2536 -3.6471 -3.6471 -3.3251 -3.3251 3.6679 3.6679 3.9343 3.9343 4.4796 4.4796 4.8125 4.8125 5.3176 5.3176 5.7326 5.7326 9.0048 9.0048 9.6098 9.6098 9.9896 9.9896 10.5341 10.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7316 0.1593 ( 3975 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1179 -5.1179 -4.7594 -4.7594 -4.2525 -4.2525 -3.6477 -3.6477 -3.3372 -3.3372 3.6652 3.6652 3.9586 3.9586 4.5005 4.5005 4.8065 4.8065 5.3168 5.3168 5.6809 5.6809 9.0025 9.0025 9.5796 9.5796 9.9913 9.9913 10.6262 10.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7316 0.4590 ( 3978 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7251 -19.7251 -5.1414 -5.1414 -4.6373 -4.6373 -4.2659 -4.2659 -3.6733 -3.6733 -3.3892 -3.3892 3.2962 3.2962 3.9061 3.9061 4.6601 4.6601 4.9765 4.9765 5.3597 5.3597 5.4724 5.4724 8.5504 8.5504 9.8685 9.8685 9.9624 9.9624 10.9089 11.1128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7316 0.7587 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0834 -5.0834 -4.5846 -4.5846 -4.2703 -4.2703 -3.7137 -3.7137 -3.4477 -3.4477 3.1170 3.1170 3.8895 3.8895 4.6646 4.6646 4.9537 4.9537 5.0587 5.0587 5.3326 5.3326 8.7142 8.7142 9.8252 9.8252 9.9384 9.9384 10.8948 10.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7316-1.3393 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9772 -4.9772 -4.6491 -4.6491 -4.2289 -4.2289 -3.7268 -3.7268 -3.5230 -3.5230 3.3873 3.3873 3.8984 3.8984 4.0632 4.0632 4.8375 4.8375 5.0678 5.0678 5.1269 5.1269 9.1183 9.1183 9.7793 9.7793 9.8714 9.8714 10.9479 10.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7316-1.0396 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9782 -4.9782 -4.6492 -4.6492 -4.2272 -4.2272 -3.7242 -3.7242 -3.5265 -3.5265 3.4107 3.4107 3.8316 3.8316 4.1144 4.1144 4.8093 4.8093 5.0779 5.0779 5.1380 5.1380 9.1493 9.1493 9.7890 9.7890 9.8673 9.8673 10.8413 10.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7316-0.7399 ( 3977 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0895 -5.0895 -4.5693 -4.5693 -4.2762 -4.2762 -3.7149 -3.7149 -3.4519 -3.4519 3.1865 3.1865 3.8065 3.8065 4.7424 4.7424 4.9134 4.9134 5.0489 5.0489 5.2904 5.2904 8.8108 8.8108 9.8214 9.8214 9.9370 9.9370 10.8425 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7316-0.4402 ( 3997 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7251 -19.7251 -5.1324 -5.1324 -4.6462 -4.6462 -4.2778 -4.2778 -3.6716 -3.6716 -3.3781 -3.3781 3.3630 3.3630 3.8278 3.8278 4.6254 4.6254 4.9856 4.9856 5.3919 5.3919 5.4628 5.4628 8.6232 8.6232 9.8652 9.8652 9.9575 9.9575 10.7138 10.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7003-0.4213 ( 3987 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.1056 -5.1056 -4.7041 -4.7041 -4.2640 -4.2640 -3.6622 -3.6622 -3.3637 -3.3637 3.3798 3.3798 3.7336 3.7336 4.6061 4.6061 4.9692 4.9692 5.4665 5.4665 5.5318 5.5318 8.6174 8.6174 9.8593 9.8593 9.9515 9.9515 10.6205 10.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7003-0.1216 ( 3982 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0730 -5.0730 -4.8368 -4.8368 -4.2349 -4.2349 -3.6377 -3.6377 -3.3245 -3.3245 3.6403 3.6403 3.8424 3.8424 4.5472 4.5472 4.8092 4.8092 5.3523 5.3523 5.7903 5.7903 8.9494 8.9494 9.6120 9.6120 9.9817 9.9817 10.4943 10.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7003 0.1782 ( 3981 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1285 -5.1285 -4.7611 -4.7611 -4.2302 -4.2302 -3.6380 -3.6380 -3.3552 -3.3552 3.6223 3.6223 3.9181 3.9181 4.5798 4.5798 4.8109 4.8109 5.3410 5.3410 5.6710 5.6710 8.9469 8.9469 9.5425 9.5425 9.9867 9.9867 10.7068 10.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7003 0.4779 ( 3973 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7251 -19.7251 -5.1303 -5.1303 -4.6786 -4.6786 -4.2372 -4.2372 -3.6648 -3.6648 -3.3913 -3.3913 3.2190 3.2190 3.9316 3.9316 4.6534 4.6534 4.9494 4.9494 5.4526 5.4526 5.5194 5.5194 8.4450 8.4450 9.8673 9.8673 9.9634 9.9634 11.0395 11.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7003-1.6202 ( 3979 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0700 -5.0700 -4.6171 -4.6171 -4.2602 -4.2602 -3.7094 -3.7094 -3.4394 -3.4394 3.0761 3.0761 3.9198 3.9198 4.6001 4.6001 4.9298 4.9298 5.1119 5.1119 5.4072 5.4072 8.6301 8.6301 9.8302 9.8302 9.9410 9.9410 10.9408 10.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7003-1.3205 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9768 -4.9768 -4.6491 -4.6491 -4.2296 -4.2296 -3.7279 -3.7279 -3.5216 -3.5216 3.3801 3.3801 3.9210 3.9210 4.0457 4.0457 4.8609 4.8609 5.0315 5.0315 5.1417 5.1417 9.1056 9.1056 9.7759 9.7759 9.8728 9.8728 11.0210 11.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7003-1.0207 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9792 -4.9792 -4.6492 -4.6492 -4.2256 -4.2256 -3.7216 -3.7216 -3.5300 -3.5300 3.4502 3.4502 3.7427 3.7427 4.1826 4.1826 4.7720 4.7720 5.0809 5.0809 5.1539 5.1539 9.1804 9.1804 9.8017 9.8017 9.8618 9.8618 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7003-0.7210 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0856 -5.0856 -4.5808 -4.5808 -4.2727 -4.2727 -3.7121 -3.7121 -3.4497 -3.4497 3.2547 3.2547 3.7104 3.7104 4.7851 4.7851 4.8336 4.8336 5.0853 5.0853 5.3071 5.3071 8.8633 8.8633 9.8214 9.8214 9.9375 9.9375 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4355-0.5617 ( 3982 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.0730 -5.0730 -4.8368 -4.8368 -4.2349 -4.2349 -3.6377 -3.6377 -3.3245 -3.3245 3.6403 3.6403 3.8424 3.8424 4.5472 4.5472 4.8092 4.8092 5.3523 5.3523 5.7903 5.7903 8.9494 8.9494 9.6120 9.6120 9.9817 9.9817 10.4943 10.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4355-0.2620 ( 3964 PWs) bands (ev): -42.5146 -42.5146 -21.4482 -21.4482 -20.9532 -20.9532 -20.9229 -20.9229 -19.7586 -19.7586 -5.2164 -5.2164 -4.9086 -4.9086 -4.1913 -4.1913 -3.5347 -3.5347 -3.2342 -3.2342 3.6219 3.6219 3.9862 3.9862 4.7875 4.7875 4.8686 4.8686 5.8399 5.8399 6.0638 6.0638 8.7068 8.7068 9.6519 9.6519 9.8538 9.8538 10.2254 10.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4355 0.0377 ( 3981 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.3502 -5.3502 -4.8264 -4.8264 -4.1689 -4.1689 -3.4962 -3.4962 -3.2420 -3.2420 3.6691 3.6691 4.1115 4.1115 4.8107 4.8107 5.0872 5.0872 5.7981 5.7981 6.0133 6.0133 9.1068 9.1068 9.2118 9.2118 9.8180 9.8180 10.4314 10.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4355 0.3375 ( 3983 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7586 -19.7586 -5.3133 -5.3133 -4.7637 -4.7637 -4.1870 -4.1870 -3.5329 -3.5329 -3.3027 -3.3027 3.8022 3.8022 3.9091 3.9091 4.8324 4.8324 4.9078 4.9078 5.7675 5.7675 5.8217 5.8217 8.7311 8.7311 9.6464 9.6464 9.7616 9.7616 10.7008 10.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4355-1.7606 ( 3983 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1246 -5.1246 -4.7891 -4.7891 -4.2028 -4.2028 -3.6215 -3.6215 -3.3701 -3.3701 3.5684 3.5684 3.8515 3.8515 4.6384 4.6384 4.8420 4.8420 5.3597 5.3597 5.7204 5.7204 8.8711 8.8711 9.5186 9.5186 9.9784 9.9784 10.7615 10.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4355-1.4609 ( 3971 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -4.9883 -4.9883 -4.7293 -4.7293 -4.2284 -4.2284 -3.7018 -3.7018 -3.4594 -3.4594 3.5229 3.5229 3.7116 3.7116 4.3127 4.3127 4.8675 4.8675 5.0111 5.0111 5.4123 5.4123 9.1385 9.1385 9.5556 9.5556 9.9364 9.9364 10.8676 10.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4355-1.1612 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9782 -4.9782 -4.6492 -4.6492 -4.2272 -4.2272 -3.7242 -3.7242 -3.5265 -3.5265 3.4107 3.4107 3.8316 3.8316 4.1144 4.1144 4.8093 4.8093 5.0779 5.0779 5.1380 5.1380 9.1493 9.1493 9.7890 9.7890 9.8673 9.8673 10.8413 10.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4355-0.8614 ( 3978 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0151 -5.0151 -4.6767 -4.6767 -4.2450 -4.2450 -3.7166 -3.7166 -3.4583 -3.4583 3.4336 3.4336 3.8612 3.8612 4.4130 4.4130 4.7591 4.7591 4.9481 4.9481 5.4277 5.4277 9.2046 9.2046 9.6354 9.6354 9.9131 9.9131 10.6292 10.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1707-0.7021 ( 3981 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1285 -5.1285 -4.7611 -4.7611 -4.2302 -4.2302 -3.6380 -3.6380 -3.3552 -3.3552 3.6223 3.6223 3.9181 3.9181 4.5798 4.5798 4.8109 4.8109 5.3410 5.3410 5.6710 5.6710 8.9469 8.9469 9.5425 9.5425 9.9867 9.9867 10.7068 10.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1707-0.4024 ( 3981 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.3502 -5.3502 -4.8264 -4.8264 -4.1689 -4.1689 -3.4962 -3.4962 -3.2420 -3.2420 3.6691 3.6691 4.1115 4.1115 4.8107 4.8107 5.0872 5.0872 5.7981 5.7981 6.0133 6.0133 9.1068 9.1068 9.2118 9.2118 9.8180 9.8180 10.4315 10.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1707-0.1027 ( 3974 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7917 -19.7917 -5.5664 -5.5664 -4.7796 -4.7796 -4.1116 -4.1116 -3.3824 -3.3824 -3.2053 -3.2053 3.5266 3.5266 4.4125 4.4125 4.7992 4.7992 5.7306 5.7306 5.9813 5.9813 6.2515 6.2515 8.9086 8.9086 9.2530 9.2530 9.5852 9.5852 10.3177 10.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1707 0.1970 ( 3979 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.5961 -5.5961 -4.7119 -4.7119 -4.1240 -4.1240 -3.3794 -3.3794 -3.2427 -3.2427 3.5990 3.5990 4.4056 4.4056 4.8271 4.8271 5.6677 5.6677 5.9358 5.9358 6.1910 6.1910 8.9649 8.9649 9.2374 9.2374 9.5380 9.5380 10.4396 10.4396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1707-1.9010 ( 3983 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4044 -5.4044 -4.7441 -4.7441 -4.1618 -4.1618 -3.4833 -3.4833 -3.2938 -3.2938 3.7171 3.7171 4.0105 4.0105 4.8291 4.8291 5.1626 5.1626 5.7960 5.7960 5.9806 5.9806 9.0968 9.0968 9.1679 9.1679 9.8700 9.8700 10.3340 10.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1707-1.6013 ( 3984 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0790 -5.0790 -4.8623 -4.8623 -4.1908 -4.1908 -3.6110 -3.6110 -3.3568 -3.3568 3.5562 3.5562 3.7444 3.7444 4.6668 4.6668 4.8424 4.8424 5.3943 5.3943 5.8313 5.8313 8.8154 8.8154 9.5450 9.5450 9.9678 9.9678 10.6667 10.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1707-1.3016 ( 3994 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9372 -20.9372 -19.7111 -19.7111 -5.0510 -5.0510 -4.6593 -4.6593 -4.2499 -4.2499 -3.7022 -3.7022 -3.4298 -3.4298 3.1356 3.1356 3.7751 3.7751 4.6284 4.6284 4.8732 4.8732 5.1896 5.1896 5.4396 5.4396 8.6542 8.6542 9.8344 9.8344 9.9430 9.9430 10.9345 10.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1707-1.0019 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0834 -5.0834 -4.5846 -4.5846 -4.2703 -4.2703 -3.7137 -3.7137 -3.4477 -3.4477 3.1170 3.1170 3.8895 3.8895 4.6646 4.6646 4.9537 4.9537 5.0587 5.0587 5.3326 5.3326 8.7142 8.7142 9.8252 9.8252 9.9384 9.9384 10.8948 10.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0941-0.8426 ( 3973 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7251 -19.7251 -5.1303 -5.1303 -4.6786 -4.6786 -4.2372 -4.2372 -3.6648 -3.6648 -3.3913 -3.3913 3.2190 3.2190 3.9316 3.9316 4.6534 4.6534 4.9494 4.9494 5.4526 5.4526 5.5194 5.5194 8.4450 8.4450 9.8673 9.8673 9.9634 9.9634 11.0395 11.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0941-0.5428 ( 3983 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7586 -19.7586 -5.3133 -5.3133 -4.7637 -4.7637 -4.1870 -4.1870 -3.5329 -3.5329 -3.3027 -3.3027 3.8022 3.8022 3.9091 3.9091 4.8324 4.8324 4.9078 4.9078 5.7675 5.7675 5.8217 5.8217 8.7311 8.7311 9.6464 9.6464 9.7616 9.7616 10.7008 10.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0941-0.2431 ( 3979 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.5961 -5.5961 -4.7119 -4.7119 -4.1240 -4.1240 -3.3794 -3.3794 -3.2427 -3.2427 3.5990 3.5990 4.4056 4.4056 4.8271 4.8271 5.6677 5.6677 5.9358 5.9358 6.1910 6.1910 8.9649 8.9649 9.2374 9.2374 9.5380 9.5380 10.4396 10.4396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0941 0.0566 ( 4013 PWs) bands (ev): -42.5173 -42.5173 -21.4367 -21.4367 -20.9456 -20.9456 -20.9017 -20.9017 -19.8052 -19.8052 -5.7272 -5.7272 -4.6402 -4.6402 -4.1078 -4.1078 -3.3069 -3.3069 -3.2495 -3.2495 3.5741 3.5741 4.7676 4.7676 4.8049 4.8049 5.3999 5.3999 6.3878 6.3878 6.4507 6.4507 8.9995 8.9995 9.0007 9.0007 9.4264 9.4264 10.2847 10.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0941-2.0415 ( 3975 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.6252 -5.6252 -4.6406 -4.6406 -4.1400 -4.1400 -3.3765 -3.3765 -3.2773 -3.2773 3.6704 3.6704 4.3292 4.3292 4.8119 4.8119 5.7507 5.7507 5.8396 5.8396 6.2227 6.2227 8.9167 8.9167 9.2493 9.2493 9.6578 9.6578 10.3488 10.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0941-1.7417 ( 3985 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.3203 -5.3203 -4.7780 -4.7780 -4.1626 -4.1626 -3.5156 -3.5156 -3.3136 -3.3136 3.6710 3.6710 3.8455 3.8455 4.8695 4.8695 4.9533 4.9533 5.8343 5.8343 5.9992 5.9992 8.6228 8.6228 9.6515 9.6515 9.8516 9.8516 10.2922 10.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0941-1.4420 ( 3981 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.0627 -5.0627 -4.8052 -4.8052 -4.2098 -4.2098 -3.6430 -3.6430 -3.3670 -3.3670 3.1793 3.1793 3.7827 3.7827 4.6758 4.6758 4.9108 4.9108 5.5514 5.5514 5.7229 5.7229 8.3541 8.3541 9.8555 9.8555 9.9557 9.9557 10.8173 10.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0941-1.1423 ( 3984 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9701 -20.9701 -20.9330 -20.9330 -19.7111 -19.7111 -5.1128 -5.1128 -4.5536 -4.5536 -4.2975 -4.2975 -3.7054 -3.7054 -3.4116 -3.4116 2.8856 2.8856 3.8677 3.8677 4.7285 4.7285 4.9295 4.9295 5.3991 5.3991 5.4729 5.4729 8.2814 8.2814 9.9137 9.9137 9.9745 9.9745 10.9646 10.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.7594 0.1404 ( 3979 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0700 -5.0700 -4.6171 -4.6171 -4.2602 -4.2602 -3.7094 -3.7094 -3.4394 -3.4394 3.0761 3.0761 3.9198 3.9198 4.6001 4.6001 4.9298 4.9298 5.1119 5.1119 5.4072 5.4072 8.6301 8.6301 9.8302 9.8302 9.9410 9.9410 10.9408 10.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.7594 0.4402 ( 3983 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1246 -5.1246 -4.7891 -4.7891 -4.2028 -4.2028 -3.6215 -3.6215 -3.3701 -3.3701 3.5684 3.5684 3.8515 3.8515 4.6384 4.6384 4.8420 4.8420 5.3597 5.3597 5.7204 5.7204 8.8711 8.8711 9.5186 9.5186 9.9784 9.9784 10.7615 10.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.7594 0.7399 ( 3983 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4044 -5.4044 -4.7441 -4.7441 -4.1618 -4.1618 -3.4833 -3.4833 -3.2938 -3.2938 3.7171 3.7171 4.0105 4.0105 4.8291 4.8291 5.1626 5.1626 5.7960 5.7960 5.9806 5.9806 9.0968 9.0968 9.1679 9.1679 9.8700 9.8700 10.3340 10.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.7594 1.0396 ( 3975 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.6252 -5.6252 -4.6406 -4.6406 -4.1400 -4.1400 -3.3765 -3.3765 -3.2773 -3.2773 3.6704 3.6704 4.3292 4.3292 4.8119 4.8119 5.7507 5.7507 5.8396 5.8396 6.2227 6.2227 8.9167 8.9167 9.2493 9.2493 9.6578 9.6578 10.3488 10.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.7594-1.0585 ( 3975 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.6354 -5.6354 -4.6105 -4.6105 -4.1483 -4.1483 -3.3732 -3.3732 -3.2957 -3.2957 3.7073 3.7073 4.3212 4.3212 4.8236 4.8236 5.6860 5.6860 5.8588 5.8588 6.1978 6.1978 8.9391 8.9391 9.2429 9.2429 9.6344 9.6344 10.3912 10.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.7594-0.7587 ( 3984 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4235 -5.4235 -4.7133 -4.7133 -4.1582 -4.1582 -3.4749 -3.4749 -3.3191 -3.3191 3.7497 3.7497 3.9572 3.9572 4.8370 4.8370 5.1961 5.1961 5.7882 5.7882 5.9703 5.9703 9.1103 9.1103 9.1350 9.1350 9.8954 9.8954 10.2881 10.2881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.7594-0.4590 ( 3985 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1059 -5.1059 -4.8283 -4.8283 -4.1875 -4.1875 -3.6093 -3.6093 -3.3716 -3.3716 3.5412 3.5412 3.7843 3.7843 4.6656 4.6656 4.8600 4.8600 5.3787 5.3787 5.7893 5.7893 8.8169 8.8169 9.5194 9.5194 9.9706 9.9706 10.7848 10.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.7594-0.1593 ( 3985 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0561 -5.0561 -4.6479 -4.6479 -4.2523 -4.2523 -3.7047 -3.7047 -3.4320 -3.4320 3.0815 3.0815 3.8719 3.8719 4.5929 4.5929 4.8962 4.8962 5.1632 5.1632 5.4502 5.4502 8.6053 8.6053 9.8339 9.8339 9.9429 9.9429 10.9586 10.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4947 0.0000 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9768 -4.9768 -4.6491 -4.6491 -4.2296 -4.2296 -3.7279 -3.7279 -3.5216 -3.5216 3.3801 3.3801 3.9210 3.9210 4.0457 4.0457 4.8609 4.8609 5.0315 5.0315 5.1417 5.1417 9.1056 9.1056 9.7759 9.7759 9.8728 9.8728 11.0211 11.0211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4947 0.2997 ( 3971 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -4.9883 -4.9883 -4.7293 -4.7293 -4.2284 -4.2284 -3.7018 -3.7018 -3.4594 -3.4594 3.5229 3.5229 3.7116 3.7116 4.3127 4.3127 4.8675 4.8675 5.0111 5.0111 5.4123 5.4123 9.1385 9.1385 9.5556 9.5556 9.9364 9.9364 10.8676 10.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4947 0.5994 ( 3984 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0790 -5.0790 -4.8623 -4.8623 -4.1908 -4.1908 -3.6110 -3.6110 -3.3568 -3.3568 3.5562 3.5562 3.7444 3.7444 4.6668 4.6668 4.8424 4.8424 5.3943 5.3943 5.8313 5.8313 8.8154 8.8154 9.5450 9.5450 9.9678 9.9678 10.6667 10.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4947 0.8992 ( 3985 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.3203 -5.3203 -4.7780 -4.7780 -4.1626 -4.1626 -3.5156 -3.5156 -3.3136 -3.3136 3.6710 3.6710 3.8455 3.8455 4.8695 4.8695 4.9533 4.9533 5.8343 5.8343 5.9992 5.9992 8.6228 8.6228 9.6515 9.6515 9.8516 9.8516 10.2922 10.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4947-1.1989 ( 3984 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4235 -5.4235 -4.7133 -4.7133 -4.1582 -4.1582 -3.4749 -3.4749 -3.3191 -3.3191 3.7497 3.7497 3.9572 3.9572 4.8370 4.8370 5.1961 5.1961 5.7882 5.7882 5.9703 5.9703 9.1103 9.1103 9.1350 9.1350 9.8954 9.8954 10.2881 10.2881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4947-0.8992 ( 3985 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.3203 -5.3203 -4.7780 -4.7780 -4.1626 -4.1626 -3.5156 -3.5156 -3.3136 -3.3136 3.6710 3.6710 3.8455 3.8455 4.8695 4.8695 4.9533 4.9533 5.8343 5.8343 5.9992 5.9992 8.6228 8.6228 9.6515 9.6515 9.8516 9.8516 10.2922 10.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4947-0.5994 ( 3984 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0790 -5.0790 -4.8623 -4.8623 -4.1908 -4.1908 -3.6110 -3.6110 -3.3568 -3.3568 3.5562 3.5562 3.7444 3.7444 4.6668 4.6668 4.8424 4.8424 5.3943 5.3943 5.8313 5.8313 8.8154 8.8154 9.5450 9.5450 9.9678 9.9678 10.6667 10.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4947-0.2997 ( 3971 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -4.9883 -4.9883 -4.7293 -4.7293 -4.2284 -4.2284 -3.7018 -3.7018 -3.4594 -3.4594 3.5229 3.5229 3.7116 3.7116 4.3127 4.3127 4.8675 4.8675 5.0111 5.0111 5.4123 5.4123 9.1385 9.1385 9.5556 9.5556 9.9364 9.9364 10.8676 10.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2299-0.1404 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9792 -4.9792 -4.6492 -4.6492 -4.2256 -4.2256 -3.7216 -3.7216 -3.5300 -3.5300 3.4502 3.4502 3.7427 3.7427 4.1826 4.1826 4.7720 4.7720 5.0809 5.0809 5.1539 5.1539 9.1804 9.1804 9.8017 9.8017 9.8618 9.8618 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2299 0.1593 ( 3985 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9782 -4.9782 -4.6492 -4.6492 -4.2272 -4.2272 -3.7242 -3.7242 -3.5265 -3.5265 3.4107 3.4107 3.8316 3.8316 4.1144 4.1144 4.8093 4.8093 5.0779 5.0779 5.1380 5.1380 9.1493 9.1493 9.7890 9.7890 9.8673 9.8673 10.8413 10.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2299 0.4590 ( 3994 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9372 -20.9372 -19.7111 -19.7111 -5.0510 -5.0510 -4.6593 -4.6593 -4.2499 -4.2499 -3.7022 -3.7022 -3.4298 -3.4298 3.1356 3.1356 3.7751 3.7751 4.6284 4.6284 4.8732 4.8732 5.1896 5.1896 5.4396 5.4396 8.6542 8.6542 9.8344 9.8344 9.9430 9.9430 10.9345 10.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2299 0.7587 ( 3981 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.0627 -5.0627 -4.8052 -4.8052 -4.2098 -4.2098 -3.6430 -3.6430 -3.3670 -3.3670 3.1793 3.1793 3.7827 3.7827 4.6758 4.6758 4.9108 4.9108 5.5514 5.5514 5.7229 5.7229 8.3541 8.3541 9.8555 9.8555 9.9557 9.9557 10.8173 10.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2299-1.3393 ( 3985 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1059 -5.1059 -4.8283 -4.8283 -4.1875 -4.1875 -3.6093 -3.6093 -3.3716 -3.3716 3.5412 3.5412 3.7843 3.7843 4.6656 4.6656 4.8600 4.8600 5.3787 5.3787 5.7893 5.7893 8.8169 8.8169 9.5194 9.5194 9.9706 9.9706 10.7848 10.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2299-1.0396 ( 3984 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0790 -5.0790 -4.8623 -4.8623 -4.1908 -4.1908 -3.6110 -3.6110 -3.3568 -3.3568 3.5562 3.5562 3.7444 3.7444 4.6668 4.6668 4.8424 4.8424 5.3943 5.3943 5.8313 5.8313 8.8154 8.8154 9.5450 9.5450 9.9678 9.9678 10.6667 10.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2299-0.7399 ( 3990 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7250 -19.7250 -5.0449 -5.0449 -4.8239 -4.8239 -4.2195 -4.2195 -3.6432 -3.6432 -3.3551 -3.3551 3.2418 3.2418 3.7020 3.7020 4.6732 4.6732 4.9175 4.9175 5.5431 5.5431 5.7258 5.7258 8.4236 8.4236 9.8522 9.8522 9.9507 9.9507 10.6987 10.6987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2299-0.4402 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0587 -5.0587 -4.6443 -4.6443 -4.2539 -4.2539 -3.7031 -3.7031 -3.4341 -3.4341 3.2185 3.2185 3.6840 3.6840 4.6785 4.6785 4.8539 4.8539 5.1806 5.1806 5.3968 5.3968 8.7501 8.7501 9.8310 9.8310 9.9414 9.9414 10.8838 10.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9651-0.2809 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0856 -5.0856 -4.5808 -4.5808 -4.2727 -4.2727 -3.7121 -3.7121 -3.4497 -3.4497 3.2547 3.2547 3.7104 3.7104 4.7851 4.7851 4.8336 4.8336 5.0853 5.0853 5.3071 5.3071 8.8633 8.8633 9.8214 9.8214 9.9375 9.9375 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9651 0.0189 ( 3978 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0151 -5.0151 -4.6767 -4.6767 -4.2450 -4.2450 -3.7166 -3.7166 -3.4583 -3.4583 3.4336 3.4336 3.8612 3.8612 4.4130 4.4130 4.7591 4.7591 4.9481 4.9481 5.4277 5.4277 9.2046 9.2046 9.6354 9.6354 9.9131 9.9131 10.6292 10.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9651 0.3186 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0834 -5.0834 -4.5846 -4.5846 -4.2703 -4.2703 -3.7137 -3.7137 -3.4477 -3.4477 3.1170 3.1170 3.8895 3.8895 4.6646 4.6646 4.9537 4.9537 5.0587 5.0587 5.3326 5.3326 8.7142 8.7142 9.8252 9.8252 9.9384 9.9384 10.8948 10.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9651 0.6183 ( 3984 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9701 -20.9701 -20.9330 -20.9330 -19.7111 -19.7111 -5.1128 -5.1128 -4.5536 -4.5536 -4.2975 -4.2975 -3.7054 -3.7054 -3.4116 -3.4116 2.8856 2.8856 3.8677 3.8677 4.7285 4.7285 4.9295 4.9295 5.3991 5.3991 5.4729 5.4729 8.2814 8.2814 9.9137 9.9137 9.9745 9.9745 10.9646 10.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9651-1.4797 ( 3985 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0561 -5.0561 -4.6479 -4.6479 -4.2523 -4.2523 -3.7047 -3.7047 -3.4320 -3.4320 3.0815 3.0815 3.8719 3.8719 4.5929 4.5929 4.8962 4.8962 5.1632 5.1632 5.4502 5.4502 8.6053 8.6053 9.8339 9.8339 9.9429 9.9429 10.9586 10.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9651-1.1800 ( 3971 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -4.9883 -4.9883 -4.7293 -4.7293 -4.2284 -4.2284 -3.7018 -3.7018 -3.4594 -3.4594 3.5229 3.5229 3.7116 3.7116 4.3127 4.3127 4.8675 4.8675 5.0111 5.0111 5.4123 5.4123 9.1385 9.1385 9.5556 9.5556 9.9364 9.9364 10.8676 10.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9651-0.8803 ( 3983 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0587 -5.0587 -4.6443 -4.6443 -4.2539 -4.2539 -3.7031 -3.7031 -3.4341 -3.4341 3.2185 3.2185 3.6840 3.6840 4.6785 4.6785 4.8539 4.8539 5.1806 5.1806 5.3968 5.3968 8.7501 8.7501 9.8310 9.8310 9.9414 9.9414 10.8838 10.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9651-0.5806 ( 3989 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1322 -5.1322 -4.5085 -4.5085 -4.3056 -4.3056 -3.7076 -3.7076 -3.4338 -3.4338 3.0728 3.0728 3.6554 3.6554 4.9359 4.9359 4.9933 4.9933 5.1318 5.1318 5.3723 5.3723 8.5079 8.5079 9.9217 9.9217 9.9783 9.9783 10.6258 10.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9337 0.5617 ( 4004 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9702 -20.9702 -20.9330 -20.9330 -19.7110 -19.7110 -5.1360 -5.1360 -4.4986 -4.4986 -4.3081 -4.3081 -3.7082 -3.7082 -3.4383 -3.4383 3.1230 3.1230 3.6096 3.6096 4.9974 4.9974 4.9994 4.9994 5.0578 5.0578 5.3516 5.3516 8.5569 8.5569 9.9232 9.9232 9.9791 9.9791 10.5525 10.5525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9337 0.8614 ( 3990 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0733 -5.0733 -4.6120 -4.6120 -4.2630 -4.2630 -3.7072 -3.7072 -3.4424 -3.4424 3.2758 3.2758 3.6526 3.6526 4.7393 4.7393 4.8295 4.8295 5.1396 5.1396 5.3489 5.3489 8.8378 8.8378 9.8254 9.8254 9.9392 9.9392 10.8260 10.8260 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 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 =-0.5000 0.9337 1.1612 ( 3966 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0027 -5.0027 -4.7025 -4.7025 -4.2363 -4.2363 -3.7092 -3.7092 -3.4588 -3.4588 3.4699 3.4699 3.7915 3.7915 4.3662 4.3662 4.7904 4.7904 5.0069 5.0069 5.4156 5.4156 9.1707 9.1707 9.5931 9.5931 9.9269 9.9269 10.7411 10.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9337 1.4609 ( 3979 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0700 -5.0700 -4.6171 -4.6171 -4.2602 -4.2602 -3.7094 -3.7094 -3.4394 -3.4394 3.0761 3.0761 3.9198 3.9198 4.6001 4.6001 4.9298 4.9298 5.1119 5.1119 5.4072 5.4072 8.6301 8.6301 9.8302 9.8302 9.9410 9.9410 10.9408 10.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9337-0.6372 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9701 -20.9701 -20.9330 -20.9330 -19.7111 -19.7111 -5.1085 -5.1085 -4.5625 -4.5625 -4.2964 -4.2964 -3.7050 -3.7050 -3.4070 -3.4070 2.8532 2.8532 3.9187 3.9187 4.6765 4.6765 4.9187 4.9187 5.4345 5.4345 5.5101 5.5101 8.2351 8.2351 9.9119 9.9119 9.9737 9.9737 11.0252 11.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1985 0.4213 ( 3990 PWs) bands (ev): -42.5119 -42.5119 -21.4610 -21.4610 -20.9666 -20.9666 -20.9371 -20.9371 -19.7111 -19.7111 -5.0733 -5.0733 -4.6120 -4.6120 -4.2630 -4.2630 -3.7072 -3.7072 -3.4424 -3.4424 3.2758 3.2758 3.6526 3.6526 4.7393 4.7393 4.8295 4.8295 5.1396 5.1396 5.3489 5.3489 8.8378 8.8378 9.8254 9.8254 9.9392 9.9392 10.8260 10.8260 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 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 =-0.5000 1.1985 0.7210 ( 3994 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9644 -20.9644 -20.9311 -20.9311 -19.7250 -19.7250 -5.0689 -5.0689 -4.7778 -4.7778 -4.2400 -4.2400 -3.6509 -3.6509 -3.3540 -3.3540 3.3291 3.3291 3.6788 3.6788 4.6375 4.6375 4.9405 4.9405 5.5104 5.5104 5.6501 5.6501 8.5335 8.5335 9.8539 9.8539 9.9487 9.9487 10.6273 10.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1985 1.0207 ( 3989 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0627 -5.0627 -4.8691 -4.8691 -4.2096 -4.2096 -3.6235 -3.6235 -3.3368 -3.3368 3.5995 3.5995 3.7606 3.7606 4.6288 4.6288 4.8148 4.8148 5.3866 5.3866 5.8292 5.8292 8.8698 8.8698 9.5835 9.5835 9.9722 9.9722 10.5462 10.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1985 1.3205 ( 3983 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1246 -5.1246 -4.7891 -4.7891 -4.2028 -4.2028 -3.6215 -3.6215 -3.3701 -3.3701 3.5684 3.5684 3.8515 3.8515 4.6384 4.6384 4.8420 4.8420 5.3597 5.3597 5.7204 5.7204 8.8711 8.8711 9.5186 9.5186 9.9784 9.9784 10.7614 10.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1985-0.7776 ( 3984 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.1008 -5.1008 -4.7441 -4.7441 -4.2153 -4.2153 -3.6517 -3.6517 -3.3823 -3.3823 3.1720 3.1720 3.8789 3.8789 4.6559 4.6559 4.9231 4.9231 5.5288 5.5288 5.6309 5.6309 8.3644 8.3644 9.8620 9.8620 9.9606 9.9606 10.9671 10.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1985-0.4779 ( 3985 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0561 -5.0561 -4.6479 -4.6479 -4.2523 -4.2523 -3.7047 -3.7047 -3.4320 -3.4320 3.0815 3.0815 3.8719 3.8719 4.5929 4.5929 4.8962 4.8962 5.1632 5.1632 5.4502 5.4502 8.6053 8.6053 9.8339 9.8339 9.9429 9.9429 10.9586 10.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1985-0.1782 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9772 -4.9772 -4.6491 -4.6491 -4.2289 -4.2289 -3.7268 -3.7268 -3.5230 -3.5230 3.3873 3.3873 3.8984 3.8984 4.0632 4.0632 4.8375 4.8375 5.0678 5.0678 5.1269 5.1269 9.1183 9.1183 9.7793 9.7793 9.8714 9.8714 10.9479 10.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1985 0.1216 ( 3974 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9797 -4.9797 -4.6492 -4.6492 -4.2250 -4.2250 -3.7204 -3.7204 -3.5314 -3.5314 3.4777 3.4777 3.6938 3.6938 4.2184 4.2184 4.7451 4.7451 5.1042 5.1042 5.1432 5.1432 9.1934 9.1934 9.8084 9.8084 9.8586 9.8586 10.7211 10.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4633 0.2809 ( 3966 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9427 -20.9427 -19.7111 -19.7111 -5.0027 -5.0027 -4.7025 -4.7025 -4.2363 -4.2363 -3.7092 -3.7092 -3.4588 -3.4588 3.4699 3.4699 3.7915 3.7915 4.3662 4.3662 4.7904 4.7904 5.0069 5.0069 5.4156 5.4156 9.1707 9.1707 9.5931 9.5931 9.9269 9.9269 10.7411 10.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4633 0.5806 ( 3989 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9584 -20.9584 -20.9318 -20.9318 -19.7349 -19.7349 -5.0627 -5.0627 -4.8691 -4.8691 -4.2096 -4.2096 -3.6235 -3.6235 -3.3368 -3.3368 3.5995 3.5995 3.7606 3.7606 4.6288 4.6288 4.8148 4.8148 5.3866 5.3866 5.8292 5.8292 8.8698 8.8698 9.5835 9.5835 9.9722 9.9722 10.5461 10.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4633 0.8803 ( 3981 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.2777 -5.2777 -4.8376 -4.8376 -4.1736 -4.1736 -3.5241 -3.5241 -3.2727 -3.2727 3.6193 3.6193 3.9004 3.9004 4.8601 4.8601 4.8997 4.8997 5.8492 5.8492 6.0705 6.0705 8.6386 8.6386 9.6527 9.6527 9.8916 9.8916 10.1782 10.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4633 1.1800 ( 3983 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4044 -5.4044 -4.7441 -4.7441 -4.1618 -4.1618 -3.4833 -3.4833 -3.2938 -3.2938 3.7171 3.7171 4.0105 4.0105 4.8291 4.8291 5.1626 5.1626 5.7960 5.7960 5.9806 5.9806 9.0968 9.0968 9.1679 9.1679 9.8700 9.8700 10.3340 10.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4633-0.9180 ( 3989 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.3327 -5.3327 -4.7497 -4.7497 -4.1677 -4.1677 -3.5192 -3.5192 -3.3266 -3.3266 3.7578 3.7578 3.8350 3.8350 4.8852 4.8852 4.9322 4.9322 5.8019 5.8019 5.8945 5.8945 8.6620 8.6620 9.6488 9.6488 9.7956 9.7956 10.4908 10.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4633-0.6183 ( 3985 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1059 -5.1059 -4.8283 -4.8283 -4.1875 -4.1875 -3.6093 -3.6093 -3.3716 -3.3716 3.5412 3.5412 3.7843 3.7843 4.6656 4.6656 4.8600 4.8600 5.3787 5.3787 5.7893 5.7893 8.8169 8.8169 9.5194 9.5194 9.9706 9.9706 10.7848 10.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4633-0.3186 ( 3988 PWs) bands (ev): -42.5119 -42.5119 -21.4605 -21.4605 -20.9614 -20.9614 -20.9428 -20.9428 -19.7111 -19.7111 -4.9815 -4.9815 -4.7410 -4.7410 -4.2253 -4.2253 -3.6988 -3.6988 -3.4596 -3.4596 3.5629 3.5629 3.6614 3.6614 4.2921 4.2921 4.9169 4.9169 4.9905 4.9905 5.4132 5.4132 9.1256 9.1256 9.5409 9.5409 9.9396 9.9396 10.9260 10.9260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4633-0.0189 ( 3986 PWs) bands (ev): -42.5113 -42.5113 -21.4630 -21.4630 -20.9617 -20.9617 -20.9483 -20.9483 -19.7012 -19.7012 -4.9772 -4.9772 -4.6491 -4.6491 -4.2289 -4.2289 -3.7268 -3.7268 -3.5230 -3.5230 3.3873 3.3873 3.8984 3.8984 4.0632 4.0632 4.8375 4.8375 5.0678 5.0678 5.1269 5.1269 9.1183 9.1183 9.7793 9.7793 9.8714 9.8714 10.9479 10.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.7281 0.1404 ( 3979 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0700 -5.0700 -4.6171 -4.6171 -4.2602 -4.2602 -3.7094 -3.7094 -3.4394 -3.4394 3.0761 3.0761 3.9198 3.9198 4.6001 4.6001 4.9298 4.9298 5.1119 5.1119 5.4072 5.4072 8.6301 8.6301 9.8302 9.8302 9.9410 9.9410 10.9408 10.9408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.7281 0.4402 ( 3983 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1246 -5.1246 -4.7891 -4.7891 -4.2028 -4.2028 -3.6215 -3.6215 -3.3701 -3.3701 3.5684 3.5684 3.8515 3.8515 4.6384 4.6384 4.8420 4.8420 5.3597 5.3597 5.7204 5.7204 8.8711 8.8711 9.5186 9.5186 9.9784 9.9784 10.7615 10.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.7281 0.7399 ( 3983 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4044 -5.4044 -4.7441 -4.7441 -4.1618 -4.1618 -3.4833 -3.4833 -3.2938 -3.2938 3.7171 3.7171 4.0105 4.0105 4.8291 4.8291 5.1626 5.1626 5.7960 5.7960 5.9806 5.9806 9.0968 9.0968 9.1679 9.1679 9.8700 9.8700 10.3340 10.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.7281 1.0396 ( 3975 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.6252 -5.6252 -4.6406 -4.6406 -4.1400 -4.1400 -3.3765 -3.3765 -3.2773 -3.2773 3.6704 3.6704 4.3292 4.3292 4.8119 4.8119 5.7507 5.7507 5.8396 5.8396 6.2227 6.2227 8.9167 8.9167 9.2493 9.2493 9.6578 9.6578 10.3488 10.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.7281-1.0585 ( 3975 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.6354 -5.6354 -4.6105 -4.6105 -4.1483 -4.1483 -3.3732 -3.3732 -3.2957 -3.2957 3.7073 3.7073 4.3212 4.3212 4.8236 4.8236 5.6860 5.6860 5.8588 5.8588 6.1978 6.1978 8.9391 8.9391 9.2429 9.2429 9.6344 9.6344 10.3912 10.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.7281-0.7587 ( 3984 PWs) bands (ev): -42.5152 -42.5152 -21.4457 -21.4457 -20.9506 -20.9506 -20.9198 -20.9198 -19.7683 -19.7683 -5.4235 -5.4235 -4.7133 -4.7133 -4.1582 -4.1582 -3.4749 -3.4749 -3.3191 -3.3191 3.7497 3.7497 3.9572 3.9572 4.8370 4.8370 5.1961 5.1961 5.7882 5.7882 5.9703 5.9703 9.1103 9.1103 9.1350 9.1350 9.8954 9.8954 10.2880 10.2881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.7281-0.4590 ( 3985 PWs) bands (ev): -42.5132 -42.5132 -21.4544 -21.4544 -20.9583 -20.9583 -20.9318 -20.9318 -19.7349 -19.7349 -5.1059 -5.1059 -4.8283 -4.8283 -4.1875 -4.1875 -3.6093 -3.6093 -3.3716 -3.3716 3.5412 3.5412 3.7843 3.7843 4.6656 4.6656 4.8600 4.8600 5.3787 5.3787 5.7893 5.7893 8.8169 8.8169 9.5194 9.5194 9.9706 9.9706 10.7848 10.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.7281-0.1593 ( 3985 PWs) bands (ev): -42.5119 -42.5119 -21.4609 -21.4609 -20.9665 -20.9665 -20.9371 -20.9371 -19.7111 -19.7111 -5.0561 -5.0561 -4.6479 -4.6479 -4.2523 -4.2523 -3.7047 -3.7047 -3.4320 -3.4320 3.0815 3.0815 3.8719 3.8719 4.5929 4.5929 4.8962 4.8962 5.1632 5.1632 5.4502 5.4502 8.6053 8.6053 9.8339 9.8339 9.9429 9.9429 10.9586 10.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1254 1.1234 ( 3986 PWs) bands (ev): -42.5119 -42.5119 -21.4614 -21.4614 -20.9701 -20.9701 -20.9330 -20.9330 -19.7111 -19.7111 -5.1085 -5.1085 -4.5625 -4.5625 -4.2964 -4.2964 -3.7050 -3.7050 -3.4070 -3.4070 2.8532 2.8532 3.9187 3.9187 4.6765 4.6765 4.9187 4.9187 5.4345 5.4345 5.5101 5.5101 8.2351 8.2351 9.9119 9.9119 9.9737 9.9737 11.0251 11.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1254 1.4231 ( 3984 PWs) bands (ev): -42.5127 -42.5127 -21.4574 -21.4574 -20.9643 -20.9643 -20.9311 -20.9311 -19.7250 -19.7250 -5.1008 -5.1008 -4.7441 -4.7441 -4.2153 -4.2153 -3.6517 -3.6517 -3.3823 -3.3823 3.1720 3.1720 3.8789 3.8789 4.6559 4.6559 4.9231 4.9231 5.5288 5.5288 5.6309 5.6309 8.3644 8.3644 9.8620 9.8620 9.9606 9.9606 10.9671 10.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1254 1.7229 ( 3989 PWs) bands (ev): -42.5146 -42.5146 -21.4483 -21.4483 -20.9533 -20.9533 -20.9229 -20.9229 -19.7585 -19.7585 -5.3327 -5.3327 -4.7497 -4.7497 -4.1677 -4.1677 -3.5192 -3.5192 -3.3266 -3.3266 3.7578 3.7578 3.8350 3.8350 4.8852 4.8852 4.9322 4.9322 5.8019 5.8019 5.8945 5.8945 8.6620 8.6620 9.6488 9.6488 9.7956 9.7956 10.4908 10.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1254 2.0226 ( 3975 PWs) bands (ev): -42.5165 -42.5165 -21.4399 -21.4399 -20.9471 -20.9471 -20.9088 -20.9088 -19.7916 -19.7916 -5.6354 -5.6354 -4.6105 -4.6105 -4.1483 -4.1483 -3.3732 -3.3732 -3.2957 -3.2957 3.7073 3.7073 4.3212 4.3212 4.8236 4.8236 5.6860 5.6860 5.8588 5.8588 6.1978 6.1978 8.9391 8.9391 9.2429 9.2429 9.6344 9.6344 10.3912 10.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1254-0.0755 ( 3986 PWs) bands (ev): -42.5173 -42.5173 -21.4366 -21.4366 -20.9456 -20.9456 -20.9017 -20.9017 -19.8052 -19.8052 -5.7545 -5.7545 -4.5433 -4.5433 -4.1466 -4.1466 -3.3069 -3.3069 -3.2905 -3.2905 3.6768 3.6768 4.7728 4.7728 4.8102 4.8102 5.2543 5.2543 6.3747 6.3747 6.4374 6.4374 9.0022 9.0022 9.0034 9.0034 9.4682 9.4682 10.3057 10.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8157 ev ! total energy = -199.44962508 Ry Harris-Foulkes estimate = -199.44962508 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -62.69592570 Ry hartree contribution = 42.34662893 Ry xc contribution = -47.21343548 Ry ewald contribution = -131.88689284 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file RbScS2.save init_run : 15.32s CPU 15.64s WALL ( 1 calls) electrons : 547.45s CPU 554.14s WALL ( 1 calls) Called by init_run: wfcinit : 14.73s CPU 14.94s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 457.83s CPU 463.54s WALL ( 12 calls) sum_band : 87.60s CPU 88.20s WALL ( 12 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.20s WALL ( 13 calls) newd : 1.67s CPU 1.71s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.00s CPU 1.00s WALL ( 6500 calls) cegterg : 444.47s CPU 448.36s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 13.01s CPU 13.03s WALL ( 3120 calls) addusdens : 1.41s CPU 1.42s WALL ( 12 calls) Called by *egterg: h_psi : 356.18s CPU 359.64s WALL ( 16824 calls) s_psi : 9.41s CPU 9.39s WALL ( 16824 calls) g_psi : 0.25s CPU 0.31s WALL ( 13444 calls) cdiaghg : 70.93s CPU 71.42s WALL ( 16564 calls) cegterg:over : 6.80s CPU 6.73s WALL ( 13444 calls) cegterg:upda : 6.93s CPU 7.33s WALL ( 13444 calls) cegterg:last : 1.62s CPU 1.70s WALL ( 3120 calls) cdiaghg:chol : 3.98s CPU 4.30s WALL ( 16564 calls) cdiaghg:inve : 2.18s CPU 2.13s WALL ( 16564 calls) cdiaghg:para : 4.24s CPU 4.14s WALL ( 33128 calls) Called by h_psi: h_psi:vloc : 334.23s CPU 337.16s WALL ( 16824 calls) h_psi:vnl : 21.64s CPU 22.13s WALL ( 16824 calls) add_vuspsi : 10.79s CPU 10.98s WALL ( 16824 calls) General routines calbec : 14.27s CPU 14.69s WALL ( 19944 calls) fft : 0.34s CPU 0.38s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 355.49s CPU 358.34s WALL ( 1673568 calls) interpolate : 0.15s CPU 0.15s WALL ( 100 calls) Parallel routines fft_scatter : 90.85s CPU 90.75s WALL ( 1674055 calls) PWSCF : 9m34.08s CPU 10m19.84s WALL This run was terminated on: 21:19:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=