Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:28: 9 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 86 57 18 1911 1035 186 Max 87 58 19 1914 1061 188 Sum 3099 2077 655 68873 37823 6737 bravais-lattice index = 14 lattice parameter (alat) = 19.6932 a.u. unit-cell volume = 898.5904 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 19.693157 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.930439 celldm(5)= 0.930439 celldm(6)= 0.930439 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.930439 0.366447 0.000000 ) a(3) = ( 0.930439 0.176621 0.321074 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.539083 -1.501161 ) b(2) = ( 0.000000 2.728908 -1.501161 ) b(3) = ( 0.000000 0.000000 3.114550 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 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 0.3893188), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.7786376), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 1.1679564), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.5572751), wk = 0.0019531 k( 6) = ( 0.0000000 0.3411135 -0.1876451), wk = 0.0039062 k( 7) = ( 0.0000000 0.3411135 0.2016737), wk = 0.0039062 k( 8) = ( 0.0000000 0.3411135 0.5909925), wk = 0.0039062 k( 9) = ( 0.0000000 0.3411135 0.9803113), wk = 0.0039062 k( 10) = ( 0.0000000 0.3411135 -1.7449202), wk = 0.0039062 k( 11) = ( 0.0000000 0.3411135 -1.3556014), wk = 0.0039062 k( 12) = ( 0.0000000 0.3411135 -0.9662826), wk = 0.0039062 k( 13) = ( 0.0000000 0.3411135 -0.5769639), wk = 0.0039062 k( 14) = ( 0.0000000 0.6822271 -0.3752902), wk = 0.0039062 k( 15) = ( 0.0000000 0.6822271 0.0140286), wk = 0.0039062 k( 16) = ( 0.0000000 0.6822271 0.4033474), wk = 0.0039062 k( 17) = ( 0.0000000 0.6822271 0.7926662), wk = 0.0039062 k( 18) = ( 0.0000000 0.6822271 -1.9325653), wk = 0.0039062 k( 19) = ( 0.0000000 0.6822271 -1.5432465), wk = 0.0039062 k( 20) = ( 0.0000000 0.6822271 -1.1539277), wk = 0.0039062 k( 21) = ( 0.0000000 0.6822271 -0.7646089), wk = 0.0039062 k( 22) = ( 0.0000000 1.0233406 -0.5629352), wk = 0.0039062 k( 23) = ( 0.0000000 1.0233406 -0.1736164), wk = 0.0039062 k( 24) = ( 0.0000000 1.0233406 0.2157023), wk = 0.0039062 k( 25) = ( 0.0000000 1.0233406 0.6050211), wk = 0.0039062 k( 26) = ( 0.0000000 1.0233406 -2.1202104), wk = 0.0039062 k( 27) = ( 0.0000000 1.0233406 -1.7308916), wk = 0.0039062 k( 28) = ( 0.0000000 1.0233406 -1.3415728), wk = 0.0039062 k( 29) = ( 0.0000000 1.0233406 -0.9522540), wk = 0.0039062 k( 30) = ( 0.0000000 -1.3644541 0.7505803), wk = 0.0019531 k( 31) = ( 0.0000000 -1.3644541 1.1398991), wk = 0.0039062 k( 32) = ( 0.0000000 -1.3644541 1.5292179), wk = 0.0039062 k( 33) = ( 0.0000000 -1.3644541 1.9185367), wk = 0.0039062 k( 34) = ( 0.0000000 -1.3644541 -0.8066948), wk = 0.0019531 k( 35) = ( 0.1250000 -0.3173853 -0.1876451), wk = 0.0039062 k( 36) = ( 0.1250000 -0.3173853 0.2016737), wk = 0.0039062 k( 37) = ( 0.1250000 -0.3173853 0.5909925), wk = 0.0039062 k( 38) = ( 0.1250000 -0.3173853 0.9803113), wk = 0.0039062 k( 39) = ( 0.1250000 -0.3173853 -1.7449202), wk = 0.0039062 k( 40) = ( 0.1250000 -0.3173853 -1.3556014), wk = 0.0039062 k( 41) = ( 0.1250000 -0.3173853 -0.9662826), wk = 0.0039062 k( 42) = ( 0.1250000 -0.3173853 -0.5769639), wk = 0.0039062 k( 43) = ( 0.1250000 0.0237282 -0.3752902), wk = 0.0039062 k( 44) = ( 0.1250000 0.0237282 0.0140286), wk = 0.0039062 k( 45) = ( 0.1250000 0.0237282 0.4033474), wk = 0.0039062 k( 46) = ( 0.1250000 0.0237282 0.7926662), wk = 0.0039062 k( 47) = ( 0.1250000 0.0237282 -1.9325653), wk = 0.0039062 k( 48) = ( 0.1250000 0.0237282 -1.5432465), wk = 0.0039062 k( 49) = ( 0.1250000 0.0237282 -1.1539277), wk = 0.0039062 k( 50) = ( 0.1250000 0.0237282 -0.7646089), wk = 0.0039062 k( 51) = ( 0.1250000 0.3648417 -0.5629352), wk = 0.0039062 k( 52) = ( 0.1250000 0.3648417 -0.1736164), wk = 0.0039062 k( 53) = ( 0.1250000 0.3648417 0.2157023), wk = 0.0039062 k( 54) = ( 0.1250000 0.3648417 0.6050211), wk = 0.0039062 k( 55) = ( 0.1250000 0.3648417 -2.1202104), wk = 0.0039062 k( 56) = ( 0.1250000 0.3648417 -1.7308916), wk = 0.0039062 k( 57) = ( 0.1250000 0.3648417 -1.3415728), wk = 0.0039062 k( 58) = ( 0.1250000 0.3648417 -0.9522540), wk = 0.0039062 k( 59) = ( 0.1250000 0.7059553 -0.7505803), wk = 0.0039062 k( 60) = ( 0.1250000 0.7059553 -0.3612615), wk = 0.0039062 k( 61) = ( 0.1250000 0.7059553 0.0280573), wk = 0.0039062 k( 62) = ( 0.1250000 0.7059553 0.4173760), wk = 0.0039062 k( 63) = ( 0.1250000 0.7059553 -2.3078554), wk = 0.0039062 k( 64) = ( 0.1250000 0.7059553 -1.9185367), wk = 0.0039062 k( 65) = ( 0.1250000 0.7059553 -1.5292179), wk = 0.0039062 k( 66) = ( 0.1250000 0.7059553 -1.1398991), wk = 0.0039062 k( 67) = ( 0.1250000 -1.6818394 0.5629352), wk = 0.0039062 k( 68) = ( 0.1250000 -1.6818394 0.9522540), wk = 0.0039062 k( 69) = ( 0.1250000 -1.6818394 1.3415728), wk = 0.0039062 k( 70) = ( 0.1250000 -1.6818394 1.7308916), wk = 0.0039062 k( 71) = ( 0.1250000 -1.6818394 -0.9943399), wk = 0.0039062 k( 72) = ( 0.1250000 -1.6818394 -0.6050211), wk = 0.0039062 k( 73) = ( 0.1250000 -1.6818394 -0.2157023), wk = 0.0039062 k( 74) = ( 0.1250000 -1.6818394 0.1736164), wk = 0.0039062 k( 75) = ( 0.1250000 -1.3407259 0.3752902), wk = 0.0039062 k( 76) = ( 0.1250000 -1.3407259 0.7646089), wk = 0.0039062 k( 77) = ( 0.1250000 -1.3407259 1.1539277), wk = 0.0039062 k( 78) = ( 0.1250000 -1.3407259 1.5432465), wk = 0.0039062 k( 79) = ( 0.1250000 -1.3407259 -1.1819850), wk = 0.0039062 k( 80) = ( 0.1250000 -1.3407259 -0.7926662), wk = 0.0039062 k( 81) = ( 0.1250000 -1.3407259 -0.4033474), wk = 0.0039062 k( 82) = ( 0.1250000 -1.3407259 -0.0140286), wk = 0.0039062 k( 83) = ( 0.1250000 -0.9996124 0.1876451), wk = 0.0039062 k( 84) = ( 0.1250000 -0.9996124 0.5769639), wk = 0.0039062 k( 85) = ( 0.1250000 -0.9996124 0.9662826), wk = 0.0039062 k( 86) = ( 0.1250000 -0.9996124 1.3556014), wk = 0.0039062 k( 87) = ( 0.1250000 -0.9996124 -1.3696301), wk = 0.0039062 k( 88) = ( 0.1250000 -0.9996124 -0.9803113), wk = 0.0039062 k( 89) = ( 0.1250000 -0.9996124 -0.5909925), wk = 0.0039062 k( 90) = ( 0.1250000 -0.9996124 -0.2016737), wk = 0.0039062 k( 91) = ( 0.1250000 -0.6584989 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.6584989 0.3893188), wk = 0.0039062 k( 93) = ( 0.1250000 -0.6584989 0.7786376), wk = 0.0039062 k( 94) = ( 0.1250000 -0.6584989 1.1679564), wk = 0.0039062 k( 95) = ( 0.1250000 -0.6584989 -1.5572751), wk = 0.0039062 k( 96) = ( 0.1250000 -0.6584989 -1.1679564), wk = 0.0039062 k( 97) = ( 0.1250000 -0.6584989 -0.7786376), wk = 0.0039062 k( 98) = ( 0.1250000 -0.6584989 -0.3893188), wk = 0.0039062 k( 99) = ( 0.2500000 -0.6347706 -0.3752902), wk = 0.0039062 k( 100) = ( 0.2500000 -0.6347706 0.0140286), wk = 0.0039062 k( 101) = ( 0.2500000 -0.6347706 0.4033474), wk = 0.0039062 k( 102) = ( 0.2500000 -0.6347706 0.7926662), wk = 0.0039062 k( 103) = ( 0.2500000 -0.6347706 -1.9325653), wk = 0.0039062 k( 104) = ( 0.2500000 -0.6347706 -1.5432465), wk = 0.0039062 k( 105) = ( 0.2500000 -0.6347706 -1.1539277), wk = 0.0039062 k( 106) = ( 0.2500000 -0.6347706 -0.7646089), wk = 0.0039062 k( 107) = ( 0.2500000 -0.2936571 -0.5629352), wk = 0.0039062 k( 108) = ( 0.2500000 -0.2936571 -0.1736164), wk = 0.0039062 k( 109) = ( 0.2500000 -0.2936571 0.2157023), wk = 0.0039062 k( 110) = ( 0.2500000 -0.2936571 0.6050211), wk = 0.0039062 k( 111) = ( 0.2500000 -0.2936571 -2.1202104), wk = 0.0039062 k( 112) = ( 0.2500000 -0.2936571 -1.7308916), wk = 0.0039062 k( 113) = ( 0.2500000 -0.2936571 -1.3415728), wk = 0.0039062 k( 114) = ( 0.2500000 -0.2936571 -0.9522540), wk = 0.0039062 k( 115) = ( 0.2500000 0.0474564 -0.7505803), wk = 0.0039062 k( 116) = ( 0.2500000 0.0474564 -0.3612615), wk = 0.0039062 k( 117) = ( 0.2500000 0.0474564 0.0280573), wk = 0.0039062 k( 118) = ( 0.2500000 0.0474564 0.4173760), wk = 0.0039062 k( 119) = ( 0.2500000 0.0474564 -2.3078554), wk = 0.0039062 k( 120) = ( 0.2500000 0.0474564 -1.9185367), wk = 0.0039062 k( 121) = ( 0.2500000 0.0474564 -1.5292179), wk = 0.0039062 k( 122) = ( 0.2500000 0.0474564 -1.1398991), wk = 0.0039062 k( 123) = ( 0.2500000 0.3885700 -0.9382254), wk = 0.0039062 k( 124) = ( 0.2500000 0.3885700 -0.5489066), wk = 0.0039062 k( 125) = ( 0.2500000 0.3885700 -0.1595878), wk = 0.0039062 k( 126) = ( 0.2500000 0.3885700 0.2297310), wk = 0.0039062 k( 127) = ( 0.2500000 0.3885700 -2.4955005), wk = 0.0039062 k( 128) = ( 0.2500000 0.3885700 -2.1061817), wk = 0.0039062 k( 129) = ( 0.2500000 0.3885700 -1.7168629), wk = 0.0039062 k( 130) = ( 0.2500000 0.3885700 -1.3275442), wk = 0.0039062 k( 131) = ( 0.2500000 -1.9992248 0.3752902), wk = 0.0039062 k( 132) = ( 0.2500000 -1.9992248 0.7646089), wk = 0.0039062 k( 133) = ( 0.2500000 -1.9992248 1.1539277), wk = 0.0039062 k( 134) = ( 0.2500000 -1.9992248 1.5432465), wk = 0.0039062 k( 135) = ( 0.2500000 -1.9992248 -1.1819850), wk = 0.0039062 k( 136) = ( 0.2500000 -1.9992248 -0.7926662), wk = 0.0039062 k( 137) = ( 0.2500000 -1.9992248 -0.4033474), wk = 0.0039062 k( 138) = ( 0.2500000 -1.9992248 -0.0140286), wk = 0.0039062 k( 139) = ( 0.2500000 -1.6581112 0.1876451), wk = 0.0039062 k( 140) = ( 0.2500000 -1.6581112 0.5769639), wk = 0.0039062 k( 141) = ( 0.2500000 -1.6581112 0.9662826), wk = 0.0039062 k( 142) = ( 0.2500000 -1.6581112 1.3556014), wk = 0.0039062 k( 143) = ( 0.2500000 -1.6581112 -1.3696301), wk = 0.0039062 k( 144) = ( 0.2500000 -1.6581112 -0.9803113), wk = 0.0039062 k( 145) = ( 0.2500000 -1.6581112 -0.5909925), wk = 0.0039062 k( 146) = ( 0.2500000 -1.6581112 -0.2016737), wk = 0.0039062 k( 147) = ( 0.2500000 -1.3169977 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -1.3169977 0.3893188), wk = 0.0039062 k( 149) = ( 0.2500000 -1.3169977 0.7786376), wk = 0.0039062 k( 150) = ( 0.2500000 -1.3169977 1.1679564), wk = 0.0039062 k( 151) = ( 0.2500000 -1.3169977 -1.5572751), wk = 0.0039062 k( 152) = ( 0.2500000 -1.3169977 -1.1679564), wk = 0.0039062 k( 153) = ( 0.2500000 -1.3169977 -0.7786376), wk = 0.0039062 k( 154) = ( 0.2500000 -1.3169977 -0.3893188), wk = 0.0039062 k( 155) = ( 0.2500000 -0.9758842 -0.1876451), wk = 0.0039062 k( 156) = ( 0.2500000 -0.9758842 0.2016737), wk = 0.0039062 k( 157) = ( 0.2500000 -0.9758842 0.5909925), wk = 0.0039062 k( 158) = ( 0.2500000 -0.9758842 0.9803113), wk = 0.0039062 k( 159) = ( 0.2500000 -0.9758842 -1.7449202), wk = 0.0039062 k( 160) = ( 0.2500000 -0.9758842 -1.3556014), wk = 0.0039062 k( 161) = ( 0.2500000 -0.9758842 -0.9662826), wk = 0.0039062 k( 162) = ( 0.2500000 -0.9758842 -0.5769639), wk = 0.0039062 k( 163) = ( 0.3750000 -0.9521560 -0.5629352), wk = 0.0039062 k( 164) = ( 0.3750000 -0.9521560 -0.1736164), wk = 0.0039062 k( 165) = ( 0.3750000 -0.9521560 0.2157023), wk = 0.0039062 k( 166) = ( 0.3750000 -0.9521560 0.6050211), wk = 0.0039062 k( 167) = ( 0.3750000 -0.9521560 -2.1202104), wk = 0.0039062 k( 168) = ( 0.3750000 -0.9521560 -1.7308916), wk = 0.0039062 k( 169) = ( 0.3750000 -0.9521560 -1.3415728), wk = 0.0039062 k( 170) = ( 0.3750000 -0.9521560 -0.9522540), wk = 0.0039062 k( 171) = ( 0.3750000 -0.6110424 -0.7505803), wk = 0.0039062 k( 172) = ( 0.3750000 -0.6110424 -0.3612615), wk = 0.0039062 k( 173) = ( 0.3750000 -0.6110424 0.0280573), wk = 0.0039062 k( 174) = ( 0.3750000 -0.6110424 0.4173760), wk = 0.0039062 k( 175) = ( 0.3750000 -0.6110424 -2.3078554), wk = 0.0039062 k( 176) = ( 0.3750000 -0.6110424 -1.9185367), wk = 0.0039062 k( 177) = ( 0.3750000 -0.6110424 -1.5292179), wk = 0.0039062 k( 178) = ( 0.3750000 -0.6110424 -1.1398991), wk = 0.0039062 k( 179) = ( 0.3750000 -0.2699289 -0.9382254), wk = 0.0039062 k( 180) = ( 0.3750000 -0.2699289 -0.5489066), wk = 0.0039062 k( 181) = ( 0.3750000 -0.2699289 -0.1595878), wk = 0.0039062 k( 182) = ( 0.3750000 -0.2699289 0.2297310), wk = 0.0039062 k( 183) = ( 0.3750000 -0.2699289 -2.4955005), wk = 0.0039062 k( 184) = ( 0.3750000 -0.2699289 -2.1061817), wk = 0.0039062 k( 185) = ( 0.3750000 -0.2699289 -1.7168629), wk = 0.0039062 k( 186) = ( 0.3750000 -0.2699289 -1.3275442), wk = 0.0039062 k( 187) = ( 0.3750000 0.0711846 -1.1258705), wk = 0.0039062 k( 188) = ( 0.3750000 0.0711846 -0.7365517), wk = 0.0039062 k( 189) = ( 0.3750000 0.0711846 -0.3472329), wk = 0.0039062 k( 190) = ( 0.3750000 0.0711846 0.0420859), wk = 0.0039062 k( 191) = ( 0.3750000 0.0711846 -2.6831456), wk = 0.0039062 k( 192) = ( 0.3750000 0.0711846 -2.2938268), wk = 0.0039062 k( 193) = ( 0.3750000 0.0711846 -1.9045080), wk = 0.0039062 k( 194) = ( 0.3750000 0.0711846 -1.5151892), wk = 0.0039062 k( 195) = ( 0.3750000 -2.3166101 0.1876451), wk = 0.0039062 k( 196) = ( 0.3750000 -2.3166101 0.5769639), wk = 0.0039062 k( 197) = ( 0.3750000 -2.3166101 0.9662826), wk = 0.0039062 k( 198) = ( 0.3750000 -2.3166101 1.3556014), wk = 0.0039062 k( 199) = ( 0.3750000 -2.3166101 -1.3696301), wk = 0.0039062 k( 200) = ( 0.3750000 -2.3166101 -0.9803113), wk = 0.0039062 k( 201) = ( 0.3750000 -2.3166101 -0.5909925), wk = 0.0039062 k( 202) = ( 0.3750000 -2.3166101 -0.2016737), wk = 0.0039062 k( 203) = ( 0.3750000 -1.9754966 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.9754966 0.3893188), wk = 0.0039062 k( 205) = ( 0.3750000 -1.9754966 0.7786376), wk = 0.0039062 k( 206) = ( 0.3750000 -1.9754966 1.1679564), wk = 0.0039062 k( 207) = ( 0.3750000 -1.9754966 -1.5572751), wk = 0.0039062 k( 208) = ( 0.3750000 -1.9754966 -1.1679564), wk = 0.0039062 k( 209) = ( 0.3750000 -1.9754966 -0.7786376), wk = 0.0039062 k( 210) = ( 0.3750000 -1.9754966 -0.3893188), wk = 0.0039062 k( 211) = ( 0.3750000 -1.6343830 -0.1876451), wk = 0.0039062 k( 212) = ( 0.3750000 -1.6343830 0.2016737), wk = 0.0039062 k( 213) = ( 0.3750000 -1.6343830 0.5909925), wk = 0.0039062 k( 214) = ( 0.3750000 -1.6343830 0.9803113), wk = 0.0039062 k( 215) = ( 0.3750000 -1.6343830 -1.7449202), wk = 0.0039062 k( 216) = ( 0.3750000 -1.6343830 -1.3556014), wk = 0.0039062 k( 217) = ( 0.3750000 -1.6343830 -0.9662826), wk = 0.0039062 k( 218) = ( 0.3750000 -1.6343830 -0.5769639), wk = 0.0039062 k( 219) = ( 0.3750000 -1.2932695 -0.3752902), wk = 0.0039062 k( 220) = ( 0.3750000 -1.2932695 0.0140286), wk = 0.0039062 k( 221) = ( 0.3750000 -1.2932695 0.4033474), wk = 0.0039062 k( 222) = ( 0.3750000 -1.2932695 0.7926662), wk = 0.0039062 k( 223) = ( 0.3750000 -1.2932695 -1.9325653), wk = 0.0039062 k( 224) = ( 0.3750000 -1.2932695 -1.5432465), wk = 0.0039062 k( 225) = ( 0.3750000 -1.2932695 -1.1539277), wk = 0.0039062 k( 226) = ( 0.3750000 -1.2932695 -0.7646089), wk = 0.0039062 k( 227) = ( -0.5000000 1.2695413 0.7505803), wk = 0.0019531 k( 228) = ( -0.5000000 1.2695413 1.1398991), wk = 0.0039062 k( 229) = ( -0.5000000 1.2695413 1.5292179), wk = 0.0039062 k( 230) = ( -0.5000000 1.2695413 1.9185367), wk = 0.0039062 k( 231) = ( -0.5000000 1.2695413 -0.8066948), wk = 0.0019531 k( 232) = ( -0.5000000 1.6106548 0.5629352), wk = 0.0039062 k( 233) = ( -0.5000000 1.6106548 0.9522540), wk = 0.0039062 k( 234) = ( -0.5000000 1.6106548 1.3415728), wk = 0.0039062 k( 235) = ( -0.5000000 1.6106548 1.7308916), wk = 0.0039062 k( 236) = ( -0.5000000 1.6106548 -0.9943399), wk = 0.0039062 k( 237) = ( -0.5000000 1.6106548 -0.6050211), wk = 0.0039062 k( 238) = ( -0.5000000 1.6106548 -0.2157023), wk = 0.0039062 k( 239) = ( -0.5000000 1.6106548 0.1736164), wk = 0.0039062 k( 240) = ( -0.5000000 1.9517683 0.3752902), wk = 0.0039062 k( 241) = ( -0.5000000 1.9517683 0.7646089), wk = 0.0039062 k( 242) = ( -0.5000000 1.9517683 1.1539277), wk = 0.0039062 k( 243) = ( -0.5000000 1.9517683 1.5432465), wk = 0.0039062 k( 244) = ( -0.5000000 1.9517683 -1.1819850), wk = 0.0039062 k( 245) = ( -0.5000000 1.9517683 -0.7926662), wk = 0.0039062 k( 246) = ( -0.5000000 1.9517683 -0.4033474), wk = 0.0039062 k( 247) = ( -0.5000000 1.9517683 -0.0140286), wk = 0.0039062 k( 248) = ( -0.5000000 2.2928819 0.1876451), wk = 0.0039062 k( 249) = ( -0.5000000 2.2928819 0.5769639), wk = 0.0039062 k( 250) = ( -0.5000000 2.2928819 0.9662826), wk = 0.0039062 k( 251) = ( -0.5000000 2.2928819 1.3556014), wk = 0.0039062 k( 252) = ( -0.5000000 2.2928819 -1.3696301), wk = 0.0039062 k( 253) = ( -0.5000000 2.2928819 -0.9803113), wk = 0.0039062 k( 254) = ( -0.5000000 2.2928819 -0.5909925), wk = 0.0039062 k( 255) = ( -0.5000000 2.2928819 -0.2016737), wk = 0.0039062 k( 256) = ( -0.5000000 -0.0949128 1.5011606), wk = 0.0019531 k( 257) = ( -0.5000000 -0.0949128 1.8904794), wk = 0.0039062 k( 258) = ( -0.5000000 -0.0949128 2.2797982), wk = 0.0039062 k( 259) = ( -0.5000000 -0.0949128 2.6691170), wk = 0.0039062 k( 260) = ( -0.5000000 -0.0949128 -0.0561145), 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: 68873 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 37823 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 272, 44) NL pseudopotentials 0.42 Mb ( 136, 204) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.01 Mb ( 1912) G-vector shells 0.01 Mb ( 1590) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 272, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.98809, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 42.6 secs per-process dynamical memory: 90.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 6.5 total cpu time spent up to now is 289.5 secs total energy = -195.96644337 Ry Harris-Foulkes estimate = -195.98300132 Ry estimated scf accuracy < 0.07772892 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 3.6 total cpu time spent up to now is 378.1 secs total energy = -195.96526308 Ry Harris-Foulkes estimate = -195.97663859 Ry estimated scf accuracy < 0.01803174 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 6.5 total cpu time spent up to now is 505.2 secs total energy = -195.96554737 Ry Harris-Foulkes estimate = -195.98118097 Ry estimated scf accuracy < 0.04010033 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 5.9 total cpu time spent up to now is 621.5 secs total energy = -195.97348446 Ry Harris-Foulkes estimate = -195.97400227 Ry estimated scf accuracy < 0.00146082 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 5.7 total cpu time spent up to now is 733.3 secs total energy = -195.97383226 Ry Harris-Foulkes estimate = -195.97386680 Ry estimated scf accuracy < 0.00009313 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 4.5 total cpu time spent up to now is 837.6 secs total energy = -195.97386595 Ry Harris-Foulkes estimate = -195.97386601 Ry estimated scf accuracy < 0.00000080 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 5.0 total cpu time spent up to now is 980.6 secs total energy = -195.97386776 Ry Harris-Foulkes estimate = -195.97386785 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1063.5 secs total energy = -195.97386778 Ry Harris-Foulkes estimate = -195.97386778 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-11, avg # of iterations = 4.9 total cpu time spent up to now is 1195.6 secs total energy = -195.97386780 Ry Harris-Foulkes estimate = -195.97386781 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-11, avg # of iterations = 4.1 total cpu time spent up to now is 1298.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4685 PWs) bands (ev): -33.5388 -33.5388 -33.5386 -33.5386 -14.8203 -14.8203 -14.8140 -14.8140 -14.4674 -14.4674 -14.4598 -14.4598 -14.3945 -14.3945 -14.3945 -14.3945 -3.4416 -3.4416 -3.0319 -3.0319 1.3108 1.3108 3.1535 3.1535 5.0186 5.0186 6.6536 6.6536 6.6790 6.6790 7.0312 7.0312 7.0610 7.0610 8.4889 8.4889 8.7556 8.7556 8.7665 8.7666 8.7689 8.7689 9.6390 9.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3893 ( 4707 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8244 -14.8244 -14.8189 -14.8189 -14.4714 -14.4714 -14.4641 -14.4641 -14.4068 -14.4068 -14.4067 -14.4067 -3.2527 -3.2527 -2.8675 -2.8675 1.4908 1.4908 3.0879 3.0879 5.2241 5.2241 5.6098 5.6098 5.6842 5.6842 6.3772 6.3772 6.6254 6.6254 7.7464 7.7464 8.8167 8.8167 9.0038 9.0038 9.1687 9.1687 9.5812 9.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7786 ( 4724 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8364 -14.8364 -14.8328 -14.8328 -14.4837 -14.4837 -14.4784 -14.4784 -14.4303 -14.4303 -14.4298 -14.4298 -2.7019 -2.7019 -2.3798 -2.3798 1.8558 1.8558 2.5709 2.5709 3.8520 3.8520 4.5657 4.5657 5.7045 5.7045 5.8412 5.8412 5.9957 5.9957 6.7657 6.7657 8.3767 8.3767 8.8209 8.8209 9.0614 9.0614 9.4276 9.4276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1680 ( 4733 PWs) bands (ev): -33.5292 -33.5292 -33.5291 -33.5291 -14.8519 -14.8519 -14.8499 -14.8499 -14.5015 -14.5015 -14.4987 -14.4987 -14.4444 -14.4444 -14.4430 -14.4430 -1.8555 -1.8555 -1.6149 -1.6149 1.2255 1.2255 1.3820 1.3820 3.5138 3.5138 4.4223 4.4223 5.4235 5.4235 5.5717 5.5717 5.9030 5.9030 6.0115 6.0115 7.9537 7.9537 8.1253 8.1253 8.4880 8.4880 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.5573 ( 4748 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8592 -14.8592 -14.8580 -14.8580 -14.5099 -14.5099 -14.5082 -14.5082 -14.4479 -14.4479 -14.4464 -14.4464 -1.1515 -1.1515 -1.0181 -1.0181 0.3733 0.3733 0.5177 0.5177 4.1675 4.1675 4.2121 4.2121 5.2737 5.2737 5.4251 5.4251 5.5969 5.5969 5.8699 5.8699 7.6747 7.6747 7.9992 7.9992 8.3178 8.3178 9.2415 9.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2550 0.2550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3411-0.1876 ( 4707 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8244 -14.8244 -14.8189 -14.8189 -14.4714 -14.4714 -14.4641 -14.4641 -14.4068 -14.4068 -14.4067 -14.4067 -3.2527 -3.2527 -2.8675 -2.8675 1.4908 1.4908 3.0879 3.0879 5.2241 5.2241 5.6098 5.6098 5.6842 5.6842 6.3772 6.3772 6.6254 6.6254 7.7464 7.7464 8.8167 8.8167 9.0038 9.0038 9.1687 9.1687 9.5812 9.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3411 0.2017 ( 4712 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8243 -14.8243 -14.8189 -14.8189 -14.4713 -14.4713 -14.4642 -14.4642 -14.4068 -14.4068 -14.4067 -14.4067 -3.2490 -3.2490 -2.8725 -2.8725 1.5082 1.5082 3.0482 3.0482 5.2427 5.2427 5.6269 5.6269 5.7084 5.7084 6.4030 6.4030 6.5899 6.5899 7.6705 7.6705 8.9507 8.9507 9.0701 9.0702 9.2593 9.2593 9.3166 9.3166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3177 0.3177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3411 0.5910 ( 4734 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8324 -14.8324 -14.8284 -14.8284 -14.4787 -14.4787 -14.4729 -14.4729 -14.4253 -14.4253 -14.4250 -14.4250 -2.8757 -2.8757 -2.5493 -2.5493 1.8106 1.8106 2.7812 2.7812 4.3961 4.3961 4.8207 4.8207 5.5554 5.5554 5.7190 5.7190 5.7961 5.7961 7.1158 7.1158 8.9641 8.9641 9.1633 9.1633 9.3419 9.3419 9.6247 9.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411 0.9803 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8461 -14.8461 -14.8439 -14.8439 -14.4920 -14.4920 -14.4886 -14.4886 -14.4458 -14.4458 -14.4448 -14.4448 -2.1692 -2.1692 -1.9111 -1.9111 1.7309 1.7309 1.9274 1.9274 3.5486 3.5486 4.3821 4.3821 4.8884 4.8884 4.9859 4.9859 6.0308 6.0308 6.3367 6.3367 8.5419 8.5419 8.8448 8.8448 9.1494 9.1494 9.6108 9.6109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411-1.7449 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5043 -14.5043 -14.5028 -14.5028 -14.4552 -14.4552 -14.4538 -14.4538 -1.2688 -1.2688 -1.0850 -1.0850 0.6342 0.6342 0.7912 0.7912 3.9377 3.9377 4.1671 4.1671 4.6325 4.6325 4.9357 4.9357 5.6454 5.6454 5.9001 5.9001 7.8990 7.8990 8.8768 8.8768 9.2051 9.2052 9.3715 9.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411-1.3556 ( 4744 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8562 -14.8562 -14.5044 -14.5044 -14.5027 -14.5027 -14.4553 -14.4553 -14.4538 -14.4538 -1.2672 -1.2672 -1.0875 -1.0875 0.6385 0.6385 0.7903 0.7903 3.8880 3.8880 4.2083 4.2083 4.6106 4.6106 4.9455 4.9455 5.6757 5.6757 5.9389 5.9389 7.7994 7.7994 8.8309 8.8309 9.1651 9.1651 9.4477 9.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411-0.9663 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8437 -14.8437 -14.4922 -14.4922 -14.4884 -14.4884 -14.4458 -14.4458 -14.4447 -14.4447 -2.1767 -2.1767 -1.9020 -1.9020 1.7351 1.7351 1.9222 1.9222 3.4836 3.4836 4.4909 4.4909 4.8720 4.8720 5.0086 5.0086 6.0149 6.0149 6.3203 6.3203 8.3909 8.3909 8.7934 8.7934 9.2818 9.2818 9.6656 9.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3411-0.5770 ( 4720 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8325 -14.8325 -14.8283 -14.8283 -14.4789 -14.4789 -14.4726 -14.4726 -14.4253 -14.4253 -14.4250 -14.4250 -2.8846 -2.8846 -2.5379 -2.5379 1.7751 1.7751 2.8222 2.8222 4.3958 4.3958 4.9138 4.9138 5.5103 5.5103 5.6298 5.6298 5.7828 5.7828 7.1331 7.1331 8.9432 8.9432 9.2608 9.2608 9.3885 9.3885 9.7831 9.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6822-0.3753 ( 4724 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8364 -14.8364 -14.8328 -14.8328 -14.4837 -14.4837 -14.4784 -14.4784 -14.4303 -14.4303 -14.4298 -14.4298 -2.7019 -2.7019 -2.3798 -2.3798 1.8558 1.8558 2.5709 2.5709 3.8520 3.8520 4.5657 4.5657 5.7045 5.7045 5.8412 5.8412 5.9957 5.9957 6.7657 6.7657 8.3767 8.3767 8.8209 8.8209 9.0614 9.0614 9.4276 9.4276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6822 0.0140 ( 4734 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8324 -14.8324 -14.8284 -14.8284 -14.4787 -14.4787 -14.4729 -14.4729 -14.4253 -14.4253 -14.4250 -14.4250 -2.8757 -2.8757 -2.5493 -2.5493 1.8106 1.8106 2.7812 2.7812 4.3961 4.3961 4.8207 4.8207 5.5554 5.5554 5.7190 5.7190 5.7961 5.7961 7.1158 7.1158 8.9641 8.9641 9.1633 9.1633 9.3419 9.3419 9.6247 9.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6822 0.4033 ( 4728 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8362 -14.8362 -14.8331 -14.8331 -14.4834 -14.4834 -14.4787 -14.4787 -14.4303 -14.4303 -14.4298 -14.4298 -2.6872 -2.6872 -2.3985 -2.3985 1.9335 1.9335 2.4945 2.4945 3.8242 3.8242 4.4832 4.4832 5.8468 5.8468 5.9814 5.9814 5.9968 5.9968 6.6599 6.6599 8.3502 8.3502 8.6766 8.6766 9.1409 9.1409 9.3766 9.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6822 0.7927 ( 4734 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8460 -14.8460 -14.8440 -14.8440 -14.4918 -14.4918 -14.4888 -14.4888 -14.4457 -14.4457 -14.4449 -14.4449 -2.1566 -2.1566 -1.9264 -1.9264 1.7625 1.7625 1.9133 1.9133 3.5099 3.5099 4.4040 4.4040 4.8069 4.8069 5.0075 5.0075 6.2162 6.2162 6.3165 6.3165 8.2280 8.2280 8.8505 8.8505 9.4295 9.4295 9.5120 9.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6822-1.9326 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8557 -14.8557 -14.8546 -14.8546 -14.4962 -14.4962 -14.4950 -14.4950 -14.4650 -14.4650 -14.4639 -14.4639 -1.3454 -1.3454 -1.1651 -1.1651 0.9408 0.9408 1.0833 1.0833 3.6507 3.6507 3.8776 3.8776 4.1305 4.1305 4.8044 4.8044 5.7471 5.7471 6.0077 6.0077 8.0928 8.0928 8.7624 8.7624 9.1681 9.1681 9.6459 9.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6822-1.5432 ( 4752 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4746 -14.4746 -14.4730 -14.4730 -0.6054 -0.6054 -0.4674 -0.4674 0.1806 0.1806 0.3198 0.3198 3.2996 3.2996 3.5006 3.5006 4.7678 4.7678 4.9232 4.9232 5.4991 5.4991 5.6041 5.6041 7.7417 7.7417 8.8158 8.8158 9.2671 9.2671 9.5553 9.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6822-1.1539 ( 4746 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8559 -14.8559 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4637 -14.4637 -1.3564 -1.3564 -1.1526 -1.1526 0.9382 0.9382 1.0860 1.0860 3.6924 3.6924 3.8796 3.8796 4.0012 4.0012 4.9248 4.9248 5.7230 5.7230 6.0287 6.0287 7.9887 7.9887 8.7361 8.7361 9.1466 9.1466 9.8822 9.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6822-0.7646 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8437 -14.8437 -14.4922 -14.4922 -14.4884 -14.4884 -14.4458 -14.4458 -14.4447 -14.4447 -2.1767 -2.1767 -1.9020 -1.9020 1.7351 1.7351 1.9222 1.9222 3.4836 3.4836 4.4909 4.4909 4.8720 4.8720 5.0086 5.0086 6.0149 6.0149 6.3203 6.3203 8.3909 8.3909 8.7934 8.7934 9.2819 9.2819 9.6658 9.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233-0.5629 ( 4733 PWs) bands (ev): -33.5292 -33.5292 -33.5291 -33.5291 -14.8519 -14.8519 -14.8499 -14.8499 -14.5015 -14.5015 -14.4987 -14.4987 -14.4444 -14.4444 -14.4430 -14.4430 -1.8555 -1.8555 -1.6149 -1.6149 1.2255 1.2255 1.3820 1.3820 3.5138 3.5138 4.4223 4.4223 5.4235 5.4235 5.5717 5.5717 5.9030 5.9030 6.0115 6.0115 7.9537 7.9537 8.1253 8.1253 8.4880 8.4880 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233-0.1736 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8461 -14.8461 -14.8439 -14.8439 -14.4920 -14.4920 -14.4886 -14.4886 -14.4458 -14.4458 -14.4448 -14.4448 -2.1692 -2.1692 -1.9111 -1.9111 1.7309 1.7309 1.9274 1.9274 3.5486 3.5486 4.3821 4.3821 4.8884 4.8884 4.9859 4.9859 6.0308 6.0308 6.3367 6.3367 8.5419 8.5419 8.8448 8.8448 9.1494 9.1494 9.6110 9.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233 0.2157 ( 4734 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8460 -14.8460 -14.8440 -14.8440 -14.4918 -14.4918 -14.4888 -14.4888 -14.4457 -14.4457 -14.4449 -14.4449 -2.1566 -2.1566 -1.9264 -1.9264 1.7625 1.7625 1.9133 1.9133 3.5099 3.5099 4.4040 4.4040 4.8069 4.8069 5.0075 5.0075 6.2162 6.2162 6.3165 6.3165 8.2280 8.2280 8.8505 8.8505 9.4295 9.4301 9.5120 9.5136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233 0.6050 ( 4747 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8515 -14.8515 -14.8503 -14.8503 -14.5010 -14.5010 -14.4992 -14.4992 -14.4441 -14.4441 -14.4433 -14.4433 -1.8275 -1.8275 -1.6475 -1.6475 1.2269 1.2269 1.3874 1.3874 3.5731 3.5731 4.3084 4.3084 5.3764 5.3764 5.6284 5.6284 5.8815 5.8815 6.1398 6.1398 7.6185 7.6185 8.2842 8.2842 8.7711 8.7711 9.2885 9.2887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0233-2.1202 ( 4760 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8572 -14.8572 -14.8566 -14.8566 -14.5040 -14.5040 -14.5032 -14.5032 -14.4549 -14.4549 -14.4543 -14.4543 -1.2512 -1.2512 -1.1029 -1.1029 0.6333 0.6333 0.7856 0.7856 3.9107 3.9107 4.2956 4.2956 4.6313 4.6313 4.8940 4.8940 5.6223 5.6223 5.7880 5.7880 8.2014 8.2014 8.7249 8.7249 8.9408 8.9408 9.3220 9.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233-1.7309 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4741 -14.4741 -14.4735 -14.4735 -0.6061 -0.6061 -0.4623 -0.4623 0.1733 0.1733 0.3209 0.3209 3.2810 3.2810 3.5036 3.5036 4.7910 4.7910 5.1505 5.1505 5.2919 5.2919 5.5358 5.5358 7.8872 7.8872 8.6467 8.6467 9.2240 9.2240 9.5348 9.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0233-1.3416 ( 4752 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4746 -14.4746 -14.4730 -14.4730 -0.6054 -0.6054 -0.4674 -0.4674 0.1806 0.1806 0.3198 0.3198 3.2996 3.2996 3.5006 3.5006 4.7678 4.7678 4.9232 4.9232 5.4991 5.4991 5.6041 5.6041 7.7417 7.7417 8.8158 8.8158 9.2671 9.2671 9.5553 9.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0233-0.9523 ( 4744 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8562 -14.8562 -14.5044 -14.5044 -14.5027 -14.5027 -14.4553 -14.4553 -14.4538 -14.4538 -1.2672 -1.2672 -1.0875 -1.0875 0.6385 0.6385 0.7903 0.7903 3.8880 3.8880 4.2083 4.2083 4.6106 4.6106 4.9455 4.9455 5.6757 5.6757 5.9389 5.9389 7.7994 7.7994 8.8309 8.8309 9.1651 9.1651 9.4476 9.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3645 0.7506 ( 4748 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8592 -14.8592 -14.8580 -14.8580 -14.5099 -14.5099 -14.5082 -14.5082 -14.4479 -14.4479 -14.4464 -14.4464 -1.1515 -1.1515 -1.0181 -1.0181 0.3733 0.3733 0.5177 0.5177 4.1675 4.1675 4.2121 4.2121 5.2737 5.2737 5.4251 5.4251 5.5969 5.5969 5.8699 5.8699 7.6747 7.6747 7.9992 7.9992 8.3178 8.3178 9.2415 9.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2550 0.2550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3645 1.1399 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5043 -14.5043 -14.5028 -14.5028 -14.4552 -14.4552 -14.4538 -14.4538 -1.2688 -1.2688 -1.0850 -1.0850 0.6342 0.6342 0.7912 0.7912 3.9377 3.9377 4.1671 4.1671 4.6325 4.6325 4.9357 4.9357 5.6454 5.6454 5.9001 5.9001 7.8990 7.8990 8.8768 8.8768 9.2052 9.2052 9.3715 9.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3645 1.5292 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8557 -14.8557 -14.8546 -14.8546 -14.4962 -14.4962 -14.4950 -14.4950 -14.4650 -14.4650 -14.4639 -14.4639 -1.3454 -1.3454 -1.1651 -1.1651 0.9408 0.9408 1.0833 1.0833 3.6507 3.6507 3.8776 3.8776 4.1305 4.1305 4.8044 4.8044 5.7471 5.7471 6.0077 6.0077 8.0928 8.0928 8.7624 8.7624 9.1681 9.1681 9.6459 9.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3645 1.9185 ( 4760 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8572 -14.8572 -14.8566 -14.8566 -14.5040 -14.5040 -14.5032 -14.5032 -14.4549 -14.4549 -14.4543 -14.4543 -1.2512 -1.2512 -1.1029 -1.1029 0.6333 0.6333 0.7856 0.7856 3.9107 3.9107 4.2956 4.2956 4.6313 4.6313 4.8940 4.8940 5.6223 5.6223 5.7880 5.7880 8.2014 8.2014 8.7249 8.7249 8.9408 8.9408 9.3220 9.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3645-0.8067 ( 4732 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8586 -14.8586 -14.8586 -14.8586 -14.5091 -14.5091 -14.5090 -14.5090 -14.4471 -14.4471 -14.4471 -14.4471 -1.1577 -1.1577 -1.0018 -1.0018 0.3419 0.3419 0.5223 0.5223 4.1572 4.1572 4.5041 4.5041 5.2102 5.2102 5.3328 5.3328 5.5036 5.5036 5.6098 5.6098 7.6680 7.6680 8.3251 8.3251 8.8213 8.8214 9.1773 9.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3588 0.3588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3174-0.1876 ( 4707 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8244 -14.8244 -14.8189 -14.8189 -14.4714 -14.4714 -14.4641 -14.4641 -14.4068 -14.4068 -14.4067 -14.4067 -3.2527 -3.2527 -2.8675 -2.8675 1.4908 1.4908 3.0879 3.0879 5.2241 5.2241 5.6098 5.6098 5.6842 5.6842 6.3772 6.3772 6.6254 6.6254 7.7464 7.7464 8.8167 8.8167 9.0038 9.0038 9.1687 9.1687 9.5812 9.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3174 0.2017 ( 4712 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8243 -14.8243 -14.8189 -14.8189 -14.4713 -14.4713 -14.4642 -14.4642 -14.4068 -14.4068 -14.4067 -14.4067 -3.2490 -3.2490 -2.8725 -2.8725 1.5082 1.5082 3.0482 3.0482 5.2427 5.2427 5.6269 5.6269 5.7084 5.7084 6.4030 6.4030 6.5899 6.5899 7.6705 7.6705 8.9507 8.9507 9.0702 9.0702 9.2593 9.2593 9.3166 9.3166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3177 0.3177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3174 0.5910 ( 4734 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8324 -14.8324 -14.8284 -14.8284 -14.4787 -14.4787 -14.4729 -14.4729 -14.4253 -14.4253 -14.4250 -14.4250 -2.8757 -2.8757 -2.5493 -2.5493 1.8106 1.8106 2.7812 2.7812 4.3961 4.3961 4.8207 4.8207 5.5554 5.5554 5.7190 5.7190 5.7961 5.7961 7.1158 7.1158 8.9641 8.9641 9.1633 9.1633 9.3419 9.3419 9.6248 9.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3174 0.9803 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8461 -14.8461 -14.8439 -14.8439 -14.4920 -14.4920 -14.4886 -14.4886 -14.4458 -14.4458 -14.4448 -14.4448 -2.1692 -2.1692 -1.9111 -1.9111 1.7309 1.7309 1.9274 1.9274 3.5486 3.5486 4.3821 4.3821 4.8884 4.8884 4.9859 4.9859 6.0308 6.0308 6.3367 6.3367 8.5419 8.5419 8.8448 8.8448 9.1494 9.1494 9.6111 9.6113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3174-1.7449 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5043 -14.5043 -14.5028 -14.5028 -14.4552 -14.4552 -14.4538 -14.4538 -1.2688 -1.2688 -1.0850 -1.0850 0.6342 0.6342 0.7912 0.7912 3.9377 3.9377 4.1671 4.1671 4.6325 4.6325 4.9357 4.9357 5.6454 5.6454 5.9001 5.9001 7.8990 7.8990 8.8768 8.8768 9.2052 9.2052 9.3714 9.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3174-1.3556 ( 4744 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8562 -14.8562 -14.5044 -14.5044 -14.5027 -14.5027 -14.4553 -14.4553 -14.4538 -14.4538 -1.2672 -1.2672 -1.0875 -1.0875 0.6385 0.6385 0.7903 0.7903 3.8880 3.8880 4.2083 4.2083 4.6106 4.6106 4.9455 4.9455 5.6757 5.6757 5.9389 5.9389 7.7994 7.7994 8.8309 8.8309 9.1651 9.1651 9.4476 9.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3174-0.9663 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8437 -14.8437 -14.4922 -14.4922 -14.4884 -14.4884 -14.4458 -14.4458 -14.4447 -14.4447 -2.1767 -2.1767 -1.9020 -1.9020 1.7351 1.7351 1.9222 1.9222 3.4836 3.4836 4.4909 4.4909 4.8720 4.8720 5.0086 5.0086 6.0149 6.0149 6.3203 6.3203 8.3909 8.3909 8.7934 8.7934 9.2818 9.2818 9.6657 9.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3174-0.5770 ( 4720 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8325 -14.8325 -14.8283 -14.8283 -14.4789 -14.4789 -14.4726 -14.4726 -14.4253 -14.4253 -14.4250 -14.4250 -2.8846 -2.8846 -2.5379 -2.5379 1.7751 1.7751 2.8222 2.8222 4.3958 4.3958 4.9138 4.9138 5.5103 5.5103 5.6298 5.6298 5.7828 5.7828 7.1331 7.1331 8.9432 8.9432 9.2608 9.2608 9.3885 9.3885 9.8349 9.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0237-0.3753 ( 4712 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8243 -14.8243 -14.8189 -14.8189 -14.4713 -14.4713 -14.4642 -14.4642 -14.4068 -14.4068 -14.4067 -14.4067 -3.2490 -3.2490 -2.8725 -2.8725 1.5082 1.5082 3.0482 3.0482 5.2427 5.2427 5.6269 5.6269 5.7084 5.7084 6.4030 6.4030 6.5899 6.5899 7.6705 7.6705 8.9507 8.9507 9.0701 9.0702 9.2593 9.2593 9.3166 9.3166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3177 0.3177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0237 0.0140 ( 4688 PWs) bands (ev): -33.5388 -33.5388 -33.5386 -33.5386 -14.8201 -14.8201 -14.8142 -14.8142 -14.4671 -14.4671 -14.4601 -14.4601 -14.3946 -14.3946 -14.3945 -14.3945 -3.4306 -3.4306 -3.0468 -3.0468 1.3596 1.3596 3.0242 3.0242 5.1777 5.1777 6.6641 6.6641 6.6896 6.6896 7.0104 7.0104 7.0398 7.0398 8.2313 8.2313 8.8012 8.8012 8.8082 8.8082 8.8128 8.8128 9.6414 9.6420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0237 0.4033 ( 4699 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8240 -14.8240 -14.8192 -14.8192 -14.4709 -14.4709 -14.4645 -14.4645 -14.4068 -14.4068 -14.4066 -14.4066 -3.2361 -3.2361 -2.8894 -2.8894 1.5632 1.5632 2.9386 2.9386 5.3339 5.3339 5.6140 5.6140 5.7400 5.7400 6.3655 6.3655 6.6402 6.6402 7.6857 7.6857 8.7003 8.7003 9.0108 9.0108 9.0304 9.0304 9.8459 9.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1318 0.1318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0237 0.7927 ( 4723 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8362 -14.8362 -14.8331 -14.8331 -14.4833 -14.4833 -14.4788 -14.4788 -14.4303 -14.4303 -14.4298 -14.4298 -2.6858 -2.6858 -2.4001 -2.4001 1.8993 1.8993 2.5471 2.5471 3.8876 3.8876 4.4004 4.4004 5.8173 5.8173 5.8419 5.8419 6.0217 6.0217 6.8004 6.8004 8.2650 8.2650 8.7599 8.7599 9.3030 9.3031 9.3727 9.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0237-1.9326 ( 4732 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8517 -14.8517 -14.8501 -14.8501 -14.5012 -14.5012 -14.4989 -14.4989 -14.4443 -14.4443 -14.4431 -14.4431 -1.8480 -1.8480 -1.6234 -1.6234 1.2200 1.2200 1.3808 1.3808 3.6115 3.6115 4.3226 4.3226 5.4060 5.4060 5.5926 5.5926 5.8160 5.8160 6.0172 6.0172 7.9745 7.9745 8.3425 8.3425 8.5696 8.5696 9.2079 9.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0237-1.5432 ( 4725 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8591 -14.8591 -14.8580 -14.8580 -14.5098 -14.5098 -14.5082 -14.5082 -14.4478 -14.4478 -14.4464 -14.4464 -1.1525 -1.1525 -1.0157 -1.0157 0.3686 0.3686 0.5185 0.5185 4.1618 4.1618 4.2497 4.2497 5.2610 5.2610 5.4399 5.4399 5.5929 5.5929 5.7991 5.7991 7.6693 7.6693 8.1091 8.1091 8.3174 8.3174 9.2230 9.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3364 0.3364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0237-1.1539 ( 4742 PWs) bands (ev): -33.5293 -33.5293 -33.5291 -33.5291 -14.8519 -14.8519 -14.8499 -14.8499 -14.5015 -14.5015 -14.4986 -14.4986 -14.4444 -14.4444 -14.4430 -14.4430 -1.8535 -1.8535 -1.6176 -1.6176 1.2298 1.2298 1.3845 1.3845 3.4699 3.4699 4.4499 4.4499 5.4188 5.4188 5.5769 5.5769 5.9340 5.9340 6.0830 6.0830 7.7008 7.7008 8.2109 8.2109 8.4665 8.4665 9.3632 9.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0477 0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0237-0.7646 ( 4735 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8365 -14.8365 -14.8328 -14.8328 -14.4838 -14.4838 -14.4783 -14.4783 -14.4304 -14.4304 -14.4298 -14.4298 -2.7024 -2.7024 -2.3792 -2.3792 1.8675 1.8675 2.5519 2.5519 3.8298 3.8298 4.5952 4.5952 5.7562 5.7562 5.8557 5.8557 5.9782 5.9782 6.7192 6.7192 8.4571 8.4571 8.7201 8.7201 9.0034 9.0034 9.5308 9.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3648-0.5629 ( 4734 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8324 -14.8324 -14.8284 -14.8284 -14.4787 -14.4787 -14.4729 -14.4729 -14.4253 -14.4253 -14.4250 -14.4250 -2.8757 -2.8757 -2.5493 -2.5493 1.8106 1.8106 2.7812 2.7812 4.3961 4.3961 4.8207 4.8207 5.5554 5.5554 5.7190 5.7190 5.7961 5.7961 7.1158 7.1158 8.9641 8.9641 9.1633 9.1633 9.3419 9.3419 9.6247 9.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3648-0.1736 ( 4699 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8240 -14.8240 -14.8192 -14.8192 -14.4709 -14.4709 -14.4645 -14.4645 -14.4068 -14.4068 -14.4066 -14.4066 -3.2361 -3.2361 -2.8894 -2.8894 1.5632 1.5632 2.9386 2.9386 5.3339 5.3339 5.6140 5.6140 5.7400 5.7400 6.3655 6.3655 6.6402 6.6402 7.6857 7.6857 8.7003 8.7003 9.0108 9.0108 9.0304 9.0304 9.8459 9.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1318 0.1318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3648 0.2157 ( 4705 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8239 -14.8239 -14.8194 -14.8194 -14.4707 -14.4707 -14.4648 -14.4648 -14.4069 -14.4069 -14.4066 -14.4066 -3.2258 -3.2258 -2.9027 -2.9027 1.6135 1.6135 2.8424 2.8424 5.3450 5.3450 5.6312 5.6312 5.8692 5.8692 6.4375 6.4375 6.5451 6.5451 7.4792 7.4792 8.9244 8.9244 9.1983 9.1983 9.2139 9.2139 9.3433 9.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3648 0.6050 ( 4721 PWs) bands (ev): -33.5343 -33.5343 -33.5342 -33.5342 -14.8319 -14.8319 -14.8288 -14.8288 -14.4781 -14.4781 -14.4735 -14.4735 -14.4254 -14.4254 -14.4249 -14.4249 -2.8515 -2.8515 -2.5797 -2.5797 1.9117 1.9117 2.6658 2.6658 4.3981 4.3981 4.6728 4.6728 5.5732 5.5732 5.7616 5.7616 6.0379 6.0379 7.0510 7.0510 8.9920 8.9920 9.0121 9.0121 9.2173 9.2173 9.5018 9.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3648-2.1202 ( 4727 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8458 -14.8458 -14.8441 -14.8441 -14.4915 -14.4915 -14.4890 -14.4890 -14.4457 -14.4457 -14.4449 -14.4449 -2.1519 -2.1519 -1.9317 -1.9317 1.7372 1.7372 1.9299 1.9299 3.6563 3.6563 4.2066 4.2066 4.8707 4.8707 4.9782 4.9782 6.1040 6.1040 6.3647 6.3647 8.6993 8.6993 8.9175 8.9175 8.9499 8.9499 9.5289 9.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3648-1.7309 ( 4738 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8573 -14.8573 -14.8564 -14.8564 -14.5041 -14.5041 -14.5030 -14.5030 -14.4551 -14.4551 -14.4540 -14.4540 -1.2657 -1.2657 -1.0872 -1.0872 0.6296 0.6296 0.7905 0.7905 3.9901 3.9901 4.1504 4.1504 4.6581 4.6581 4.9163 4.9163 5.5853 5.5853 5.8526 5.8526 8.0787 8.0787 8.8719 8.8719 9.1413 9.1413 9.3376 9.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3648-1.3416 ( 4755 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5044 -14.5044 -14.5028 -14.5028 -14.4552 -14.4552 -14.4539 -14.4539 -1.2616 -1.2616 -1.0936 -1.0936 0.6401 0.6401 0.7882 0.7882 3.8674 3.8674 4.2535 4.2535 4.5972 4.5972 4.9446 4.9446 5.6765 5.6765 5.9227 5.9227 7.8225 7.8225 8.7841 8.7841 9.1736 9.1736 9.4236 9.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3648-0.9523 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8438 -14.8438 -14.4921 -14.4921 -14.4885 -14.4885 -14.4458 -14.4458 -14.4448 -14.4448 -2.1720 -2.1720 -1.9078 -1.9078 1.7481 1.7481 1.9164 1.9164 3.4690 3.4690 4.5034 4.5034 4.8306 4.8306 5.0164 5.0164 6.0905 6.0905 6.3168 6.3168 8.2715 8.2715 8.7960 8.7960 9.3752 9.3752 9.6093 9.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7060-0.7506 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8461 -14.8461 -14.8439 -14.8439 -14.4920 -14.4920 -14.4886 -14.4886 -14.4458 -14.4458 -14.4448 -14.4448 -2.1692 -2.1692 -1.9111 -1.9111 1.7309 1.7309 1.9274 1.9274 3.5486 3.5486 4.3821 4.3821 4.8884 4.8884 4.9859 4.9859 6.0308 6.0308 6.3367 6.3367 8.5419 8.5419 8.8448 8.8448 9.1494 9.1494 9.6108 9.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7060-0.3613 ( 4723 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8362 -14.8362 -14.8331 -14.8331 -14.4833 -14.4833 -14.4788 -14.4788 -14.4303 -14.4303 -14.4298 -14.4298 -2.6858 -2.6858 -2.4001 -2.4001 1.8993 1.8993 2.5471 2.5471 3.8876 3.8876 4.4004 4.4004 5.8173 5.8173 5.8419 5.8419 6.0217 6.0217 6.8004 6.8004 8.2650 8.2650 8.7599 8.7599 9.3030 9.3031 9.3727 9.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7060 0.0281 ( 4721 PWs) bands (ev): -33.5343 -33.5343 -33.5342 -33.5342 -14.8319 -14.8319 -14.8288 -14.8288 -14.4781 -14.4781 -14.4735 -14.4735 -14.4254 -14.4254 -14.4249 -14.4249 -2.8515 -2.8515 -2.5797 -2.5797 1.9117 1.9117 2.6658 2.6658 4.3981 4.3981 4.6728 4.6728 5.5732 5.5732 5.7616 5.7616 6.0379 6.0379 7.0510 7.0510 8.9920 8.9920 9.0121 9.0121 9.2173 9.2173 9.5018 9.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7060 0.4174 ( 4742 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8358 -14.8358 -14.8335 -14.8335 -14.4828 -14.4828 -14.4794 -14.4794 -14.4304 -14.4304 -14.4298 -14.4298 -2.6607 -2.6607 -2.4308 -2.4308 2.0398 2.0398 2.4074 2.4074 3.8411 3.8411 4.3283 4.3283 5.8257 5.8257 6.0107 6.0107 6.2921 6.2921 6.5743 6.5743 8.1702 8.1702 8.7332 8.7332 9.1471 9.1471 9.4059 9.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7060-2.3079 ( 4729 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8456 -14.8456 -14.8443 -14.8443 -14.4913 -14.4913 -14.4893 -14.4893 -14.4456 -14.4456 -14.4450 -14.4450 -2.1366 -2.1366 -1.9497 -1.9497 1.7688 1.7688 1.9157 1.9157 3.6065 3.6065 4.2315 4.2315 4.8102 4.8102 4.9962 4.9962 6.2918 6.2918 6.3328 6.3328 8.2936 8.2936 8.9270 8.9270 9.3330 9.3330 9.3587 9.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7060-1.9185 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8555 -14.8555 -14.8548 -14.8548 -14.4960 -14.4960 -14.4952 -14.4952 -14.4648 -14.4648 -14.4642 -14.4642 -1.3366 -1.3366 -1.1750 -1.1750 0.9428 0.9428 1.0814 1.0814 3.6298 3.6298 3.8770 3.8770 4.2384 4.2384 4.6952 4.6952 5.7683 5.7683 5.9868 5.9868 8.1755 8.1755 8.8260 8.8260 9.1304 9.1304 9.4642 9.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7060-1.5292 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8596 -14.8596 -14.8589 -14.8589 -14.4967 -14.4967 -14.4963 -14.4963 -14.4744 -14.4744 -14.4731 -14.4731 -0.6057 -0.6057 -0.4653 -0.4653 0.1776 0.1776 0.3203 0.3203 3.2917 3.2917 3.5019 3.5019 4.7740 4.7740 4.9960 4.9960 5.4356 5.4356 5.5776 5.5776 7.8009 7.8009 8.7346 8.7346 9.2682 9.2682 9.5405 9.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7060-1.1399 ( 4752 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8558 -14.8558 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4638 -14.4638 -1.3533 -1.3533 -1.1561 -1.1561 0.9390 0.9390 1.0852 1.0852 3.6780 3.6780 3.8787 3.8787 4.0390 4.0390 4.8918 4.8918 5.7296 5.7296 6.0234 6.0234 8.0182 8.0182 8.7355 8.7355 9.1666 9.1666 9.8044 9.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6818 0.5629 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5043 -14.5043 -14.5028 -14.5028 -14.4552 -14.4552 -14.4538 -14.4538 -1.2688 -1.2688 -1.0850 -1.0850 0.6342 0.6342 0.7912 0.7912 3.9377 3.9377 4.1671 4.1671 4.6325 4.6325 4.9357 4.9357 5.6454 5.6454 5.9001 5.9001 7.8990 7.8990 8.8768 8.8768 9.2051 9.2052 9.3714 9.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6818 0.9523 ( 4732 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8517 -14.8517 -14.8501 -14.8501 -14.5012 -14.5012 -14.4989 -14.4989 -14.4443 -14.4443 -14.4431 -14.4431 -1.8480 -1.8480 -1.6234 -1.6234 1.2200 1.2200 1.3808 1.3808 3.6115 3.6115 4.3226 4.3226 5.4060 5.4060 5.5926 5.5926 5.8160 5.8160 6.0172 6.0172 7.9745 7.9745 8.3425 8.3425 8.5696 8.5696 9.2079 9.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6818 1.3416 ( 4727 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8458 -14.8458 -14.8441 -14.8441 -14.4915 -14.4915 -14.4890 -14.4890 -14.4457 -14.4457 -14.4449 -14.4449 -2.1519 -2.1519 -1.9317 -1.9317 1.7372 1.7372 1.9299 1.9299 3.6563 3.6563 4.2066 4.2066 4.8707 4.8707 4.9782 4.9782 6.1040 6.1040 6.3647 6.3647 8.6993 8.6993 8.9175 8.9175 8.9499 8.9499 9.5289 9.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6818 1.7309 ( 4729 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8456 -14.8456 -14.8443 -14.8443 -14.4913 -14.4913 -14.4893 -14.4893 -14.4456 -14.4456 -14.4450 -14.4450 -2.1366 -2.1366 -1.9497 -1.9497 1.7688 1.7688 1.9157 1.9157 3.6065 3.6065 4.2315 4.2315 4.8102 4.8102 4.9962 4.9962 6.2918 6.2918 6.3328 6.3328 8.2936 8.2936 8.9270 8.9270 9.3330 9.3330 9.3587 9.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6818-0.9943 ( 4755 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8513 -14.8513 -14.8506 -14.8506 -14.5006 -14.5006 -14.4996 -14.4996 -14.4440 -14.4440 -14.4436 -14.4436 -1.8170 -1.8170 -1.6589 -1.6589 1.2217 1.2217 1.3860 1.3860 3.7015 3.7015 4.1773 4.1773 5.3658 5.3658 5.6424 5.6424 5.8387 5.8387 6.0902 6.0902 7.7139 7.7139 8.4008 8.4008 8.8737 8.8737 9.2894 9.2899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6818-0.6050 ( 4749 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8571 -14.8571 -14.8567 -14.8567 -14.5038 -14.5038 -14.5034 -14.5034 -14.4547 -14.4547 -14.4545 -14.4545 -1.2532 -1.2532 -1.1000 -1.1000 0.6289 0.6289 0.7867 0.7867 3.9534 3.9534 4.2589 4.2589 4.6725 4.6725 4.8696 4.8696 5.5620 5.5620 5.7866 5.7866 8.4615 8.4615 8.5386 8.5386 8.9608 8.9608 9.2901 9.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6818-0.2157 ( 4757 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4743 -14.4743 -14.4734 -14.4734 -0.6060 -0.6060 -0.4632 -0.4632 0.1746 0.1746 0.3208 0.3208 3.2840 3.2840 3.5032 3.5032 4.7853 4.7853 5.0886 5.0886 5.3509 5.3509 5.5484 5.5484 7.8620 7.8620 8.6656 8.6656 9.2619 9.2619 9.5130 9.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6818 0.1736 ( 4764 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4747 -14.4747 -14.4730 -14.4730 -0.6053 -0.6053 -0.4683 -0.4683 0.1819 0.1819 0.3196 0.3196 3.3029 3.3029 3.4999 3.4999 4.7677 4.7677 4.8941 4.8941 5.5233 5.5233 5.6138 5.6138 7.7181 7.7181 8.8423 8.8423 9.3251 9.3251 9.4931 9.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3407 0.3753 ( 4744 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8562 -14.8562 -14.5044 -14.5044 -14.5027 -14.5027 -14.4553 -14.4553 -14.4538 -14.4538 -1.2672 -1.2672 -1.0875 -1.0875 0.6385 0.6385 0.7903 0.7903 3.8880 3.8880 4.2083 4.2083 4.6106 4.6106 4.9455 4.9455 5.6757 5.6757 5.9389 5.9389 7.7994 7.7994 8.8309 8.8309 9.1651 9.1651 9.4477 9.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3407 0.7646 ( 4725 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8591 -14.8591 -14.8580 -14.8580 -14.5098 -14.5098 -14.5082 -14.5082 -14.4478 -14.4478 -14.4464 -14.4464 -1.1525 -1.1525 -1.0157 -1.0157 0.3686 0.3686 0.5185 0.5185 4.1618 4.1618 4.2497 4.2497 5.2610 5.2610 5.4399 5.4399 5.5929 5.5929 5.7991 5.7991 7.6693 7.6693 8.1091 8.1091 8.3174 8.3174 9.2230 9.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3364 0.3364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3407 1.1539 ( 4738 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8573 -14.8573 -14.8564 -14.8564 -14.5041 -14.5041 -14.5030 -14.5030 -14.4551 -14.4551 -14.4540 -14.4540 -1.2657 -1.2657 -1.0872 -1.0872 0.6296 0.6296 0.7905 0.7905 3.9901 3.9901 4.1504 4.1504 4.6581 4.6581 4.9163 4.9163 5.5853 5.5853 5.8526 5.8526 8.0787 8.0787 8.8719 8.8719 9.1413 9.1413 9.3375 9.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3407 1.5432 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8555 -14.8555 -14.8548 -14.8548 -14.4960 -14.4960 -14.4952 -14.4952 -14.4648 -14.4648 -14.4642 -14.4642 -1.3366 -1.3366 -1.1750 -1.1750 0.9428 0.9428 1.0814 1.0814 3.6298 3.6298 3.8770 3.8770 4.2384 4.2384 4.6952 4.6952 5.7683 5.7683 5.9868 5.9868 8.1755 8.1755 8.8260 8.8260 9.1304 9.1304 9.4642 9.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3407-1.1820 ( 4749 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8571 -14.8571 -14.8567 -14.8567 -14.5038 -14.5038 -14.5034 -14.5034 -14.4547 -14.4547 -14.4545 -14.4545 -1.2532 -1.2532 -1.1000 -1.1000 0.6289 0.6289 0.7867 0.7867 3.9534 3.9534 4.2589 4.2589 4.6725 4.6725 4.8696 4.8696 5.5620 5.5620 5.7866 5.7866 8.4615 8.4615 8.5386 8.5386 8.9608 8.9608 9.2901 9.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3407-0.7927 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8588 -14.8588 -14.8584 -14.8584 -14.5093 -14.5093 -14.5087 -14.5087 -14.4474 -14.4474 -14.4468 -14.4468 -1.1568 -1.1568 -1.0042 -1.0042 0.3464 0.3464 0.5217 0.5217 4.1573 4.1573 4.4485 4.4485 5.2175 5.2175 5.4130 5.4130 5.4946 5.4946 5.6142 5.6142 7.6687 7.6687 8.3072 8.3072 8.7096 8.7096 9.1294 9.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3465 0.3465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3407-0.4033 ( 4757 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8574 -14.8574 -14.8565 -14.8565 -14.5042 -14.5042 -14.5030 -14.5030 -14.4551 -14.4551 -14.4541 -14.4541 -1.2549 -1.2549 -1.1001 -1.1001 0.6380 0.6380 0.7862 0.7862 3.8779 3.8779 4.2895 4.2895 4.6009 4.6009 4.9269 4.9269 5.6624 5.6624 5.8495 5.8495 7.9700 7.9700 8.7682 8.7682 9.0844 9.0844 9.3797 9.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3407-0.0140 ( 4752 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8558 -14.8558 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4638 -14.4638 -1.3533 -1.3533 -1.1561 -1.1561 0.9390 0.9390 1.0852 1.0852 3.6780 3.6780 3.8787 3.8787 4.0390 4.0390 4.8918 4.8918 5.7296 5.7296 6.0234 6.0234 8.0182 8.0182 8.7355 8.7355 9.1666 9.1666 9.8044 9.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9996 0.1876 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8437 -14.8437 -14.4922 -14.4922 -14.4884 -14.4884 -14.4458 -14.4458 -14.4447 -14.4447 -2.1767 -2.1767 -1.9020 -1.9020 1.7351 1.7351 1.9222 1.9222 3.4836 3.4836 4.4909 4.4909 4.8720 4.8720 5.0086 5.0086 6.0149 6.0149 6.3203 6.3203 8.3909 8.3909 8.7934 8.7934 9.2818 9.2818 9.6657 9.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9996 0.5770 ( 4742 PWs) bands (ev): -33.5293 -33.5293 -33.5291 -33.5291 -14.8519 -14.8519 -14.8499 -14.8499 -14.5015 -14.5015 -14.4986 -14.4986 -14.4444 -14.4444 -14.4430 -14.4430 -1.8535 -1.8535 -1.6176 -1.6176 1.2298 1.2298 1.3845 1.3845 3.4699 3.4699 4.4499 4.4499 5.4188 5.4188 5.5769 5.5769 5.9340 5.9340 6.0830 6.0830 7.7008 7.7008 8.2109 8.2109 8.4665 8.4665 9.3631 9.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0477 0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9996 0.9663 ( 4755 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5044 -14.5044 -14.5028 -14.5028 -14.4552 -14.4552 -14.4539 -14.4539 -1.2616 -1.2616 -1.0936 -1.0936 0.6401 0.6401 0.7882 0.7882 3.8674 3.8674 4.2535 4.2535 4.5972 4.5972 4.9446 4.9446 5.6765 5.6765 5.9227 5.9227 7.8225 7.8225 8.7841 8.7841 9.1736 9.1736 9.4236 9.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9996 1.3556 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8596 -14.8596 -14.8589 -14.8589 -14.4967 -14.4967 -14.4963 -14.4963 -14.4744 -14.4744 -14.4731 -14.4731 -0.6057 -0.6057 -0.4653 -0.4653 0.1776 0.1776 0.3203 0.3203 3.2917 3.2917 3.5019 3.5019 4.7740 4.7740 4.9960 4.9960 5.4356 5.4356 5.5776 5.5776 7.8009 7.8009 8.7346 8.7346 9.2682 9.2682 9.5405 9.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9996-1.3696 ( 4757 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4743 -14.4743 -14.4734 -14.4734 -0.6060 -0.6060 -0.4632 -0.4632 0.1746 0.1746 0.3208 0.3208 3.2840 3.2840 3.5032 3.5032 4.7853 4.7853 5.0886 5.0886 5.3509 5.3509 5.5484 5.5484 7.8620 7.8620 8.6656 8.6656 9.2619 9.2619 9.5130 9.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9996-0.9803 ( 4757 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8574 -14.8574 -14.8565 -14.8565 -14.5042 -14.5042 -14.5030 -14.5030 -14.4551 -14.4551 -14.4541 -14.4541 -1.2549 -1.2549 -1.1001 -1.1001 0.6380 0.6380 0.7862 0.7862 3.8779 3.8779 4.2895 4.2895 4.6009 4.6009 4.9269 4.9269 5.6624 5.6624 5.8495 5.8495 7.9700 7.9700 8.7682 8.7682 9.0844 9.0845 9.3797 9.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9996-0.5910 ( 4736 PWs) bands (ev): -33.5292 -33.5292 -33.5291 -33.5291 -14.8518 -14.8518 -14.8500 -14.8500 -14.5014 -14.5014 -14.4988 -14.4988 -14.4443 -14.4443 -14.4431 -14.4431 -1.8426 -1.8426 -1.6303 -1.6303 1.2303 1.2303 1.3868 1.3868 3.4900 3.4900 4.4074 4.4074 5.3972 5.3972 5.6024 5.6024 5.9129 5.9129 6.1531 6.1531 7.5842 7.5842 8.2366 8.2366 8.5959 8.5959 9.3323 9.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9996-0.2017 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8438 -14.8438 -14.4921 -14.4921 -14.4885 -14.4885 -14.4458 -14.4458 -14.4448 -14.4448 -2.1720 -2.1720 -1.9078 -1.9078 1.7481 1.7481 1.9164 1.9164 3.4690 3.4690 4.5034 4.5034 4.8306 4.8306 5.0164 5.0164 6.0905 6.0905 6.3168 6.3168 8.2715 8.2715 8.7960 8.7960 9.3752 9.3752 9.6093 9.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6585-0.0000 ( 4720 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8325 -14.8325 -14.8283 -14.8283 -14.4789 -14.4789 -14.4726 -14.4726 -14.4253 -14.4253 -14.4250 -14.4250 -2.8846 -2.8846 -2.5379 -2.5379 1.7751 1.7751 2.8222 2.8222 4.3958 4.3958 4.9138 4.9138 5.5103 5.5103 5.6298 5.6298 5.7828 5.7828 7.1331 7.1331 8.9432 8.9432 9.2608 9.2608 9.3885 9.3885 9.8346 9.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6585 0.3893 ( 4735 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8365 -14.8365 -14.8328 -14.8328 -14.4838 -14.4838 -14.4783 -14.4783 -14.4304 -14.4304 -14.4298 -14.4298 -2.7024 -2.7024 -2.3792 -2.3792 1.8675 1.8675 2.5519 2.5519 3.8298 3.8298 4.5952 4.5952 5.7562 5.7562 5.8557 5.8557 5.9782 5.9782 6.7192 6.7192 8.4571 8.4571 8.7201 8.7201 9.0034 9.0034 9.5308 9.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6585 0.7786 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8438 -14.8438 -14.4921 -14.4921 -14.4885 -14.4885 -14.4458 -14.4458 -14.4448 -14.4448 -2.1720 -2.1720 -1.9078 -1.9078 1.7481 1.7481 1.9164 1.9164 3.4690 3.4690 4.5034 4.5034 4.8306 4.8306 5.0164 5.0164 6.0905 6.0905 6.3168 6.3168 8.2715 8.2715 8.7960 8.7960 9.3752 9.3752 9.6093 9.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6585 1.1680 ( 4752 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8558 -14.8558 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4638 -14.4638 -1.3533 -1.3533 -1.1561 -1.1561 0.9390 0.9390 1.0852 1.0852 3.6780 3.6780 3.8787 3.8787 4.0390 4.0390 4.8918 4.8918 5.7296 5.7296 6.0234 6.0234 8.0182 8.0182 8.7355 8.7355 9.1666 9.1666 9.8044 9.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6585-1.5573 ( 4764 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4747 -14.4747 -14.4730 -14.4730 -0.6053 -0.6053 -0.4683 -0.4683 0.1819 0.1819 0.3196 0.3196 3.3029 3.3029 3.4999 3.4999 4.7677 4.7677 4.8941 4.8941 5.5233 5.5233 5.6138 5.6138 7.7181 7.7181 8.8423 8.8423 9.3251 9.3251 9.4931 9.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6585-1.1680 ( 4752 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8558 -14.8558 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4638 -14.4638 -1.3533 -1.3533 -1.1561 -1.1561 0.9390 0.9390 1.0852 1.0852 3.6780 3.6780 3.8787 3.8787 4.0390 4.0390 4.8918 4.8918 5.7296 5.7296 6.0234 6.0234 8.0182 8.0182 8.7355 8.7355 9.1666 9.1666 9.8044 9.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6585-0.7786 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8438 -14.8438 -14.4921 -14.4921 -14.4885 -14.4885 -14.4458 -14.4458 -14.4448 -14.4448 -2.1720 -2.1720 -1.9078 -1.9078 1.7481 1.7481 1.9164 1.9164 3.4690 3.4690 4.5034 4.5034 4.8306 4.8306 5.0164 5.0164 6.0905 6.0905 6.3168 6.3168 8.2715 8.2715 8.7960 8.7960 9.3752 9.3752 9.6093 9.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6585-0.3893 ( 4735 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8365 -14.8365 -14.8328 -14.8328 -14.4838 -14.4838 -14.4783 -14.4783 -14.4304 -14.4304 -14.4298 -14.4298 -2.7024 -2.7024 -2.3792 -2.3792 1.8675 1.8675 2.5519 2.5519 3.8298 3.8298 4.5952 4.5952 5.7562 5.7562 5.8557 5.8557 5.9782 5.9782 6.7192 6.7192 8.4571 8.4571 8.7201 8.7201 9.0034 9.0034 9.5308 9.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6348-0.3753 ( 4724 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8364 -14.8364 -14.8328 -14.8328 -14.4837 -14.4837 -14.4784 -14.4784 -14.4303 -14.4303 -14.4298 -14.4298 -2.7019 -2.7019 -2.3798 -2.3798 1.8558 1.8558 2.5709 2.5709 3.8520 3.8520 4.5657 4.5657 5.7045 5.7045 5.8412 5.8412 5.9957 5.9957 6.7657 6.7657 8.3767 8.3767 8.8209 8.8209 9.0614 9.0614 9.4276 9.4276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6348 0.0140 ( 4734 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8324 -14.8324 -14.8284 -14.8284 -14.4787 -14.4787 -14.4729 -14.4729 -14.4253 -14.4253 -14.4250 -14.4250 -2.8757 -2.8757 -2.5493 -2.5493 1.8106 1.8106 2.7812 2.7812 4.3961 4.3961 4.8207 4.8207 5.5554 5.5554 5.7190 5.7190 5.7961 5.7961 7.1158 7.1158 8.9641 8.9641 9.1633 9.1633 9.3419 9.3419 9.6247 9.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6348 0.4033 ( 4728 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8362 -14.8362 -14.8331 -14.8331 -14.4834 -14.4834 -14.4787 -14.4787 -14.4303 -14.4303 -14.4298 -14.4298 -2.6872 -2.6872 -2.3985 -2.3985 1.9335 1.9335 2.4945 2.4945 3.8242 3.8242 4.4832 4.4832 5.8468 5.8468 5.9814 5.9814 5.9968 5.9968 6.6599 6.6599 8.3502 8.3502 8.6766 8.6766 9.1409 9.1409 9.3766 9.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6348 0.7927 ( 4734 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8460 -14.8460 -14.8440 -14.8440 -14.4918 -14.4918 -14.4888 -14.4888 -14.4457 -14.4457 -14.4449 -14.4449 -2.1566 -2.1566 -1.9264 -1.9264 1.7625 1.7625 1.9133 1.9133 3.5099 3.5099 4.4040 4.4040 4.8069 4.8069 5.0075 5.0075 6.2162 6.2162 6.3165 6.3165 8.2280 8.2280 8.8505 8.8505 9.4295 9.4295 9.5120 9.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6348-1.9326 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8557 -14.8557 -14.8546 -14.8546 -14.4962 -14.4962 -14.4950 -14.4950 -14.4650 -14.4650 -14.4639 -14.4639 -1.3454 -1.3454 -1.1651 -1.1651 0.9408 0.9408 1.0833 1.0833 3.6507 3.6507 3.8776 3.8776 4.1305 4.1305 4.8044 4.8044 5.7471 5.7471 6.0077 6.0077 8.0928 8.0928 8.7624 8.7624 9.1681 9.1681 9.6459 9.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6348-1.5432 ( 4752 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4746 -14.4746 -14.4730 -14.4730 -0.6054 -0.6054 -0.4674 -0.4674 0.1806 0.1806 0.3198 0.3198 3.2996 3.2996 3.5006 3.5006 4.7678 4.7678 4.9232 4.9232 5.4991 5.4991 5.6041 5.6041 7.7417 7.7417 8.8158 8.8158 9.2671 9.2671 9.5553 9.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6348-1.1539 ( 4746 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8559 -14.8559 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4637 -14.4637 -1.3564 -1.3564 -1.1526 -1.1526 0.9382 0.9382 1.0860 1.0860 3.6924 3.6924 3.8796 3.8796 4.0012 4.0012 4.9248 4.9248 5.7230 5.7230 6.0287 6.0287 7.9887 7.9887 8.7361 8.7361 9.1466 9.1466 9.8822 9.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6348-0.7646 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8437 -14.8437 -14.4922 -14.4922 -14.4884 -14.4884 -14.4458 -14.4458 -14.4447 -14.4447 -2.1767 -2.1767 -1.9020 -1.9020 1.7351 1.7351 1.9222 1.9222 3.4836 3.4836 4.4909 4.4909 4.8720 4.8720 5.0086 5.0086 6.0149 6.0149 6.3203 6.3203 8.3909 8.3909 8.7934 8.7934 9.2818 9.2819 9.6657 9.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2937-0.5629 ( 4734 PWs) bands (ev): -33.5344 -33.5344 -33.5342 -33.5342 -14.8324 -14.8324 -14.8284 -14.8284 -14.4787 -14.4787 -14.4729 -14.4729 -14.4253 -14.4253 -14.4250 -14.4250 -2.8757 -2.8757 -2.5493 -2.5493 1.8106 1.8106 2.7812 2.7812 4.3961 4.3961 4.8207 4.8207 5.5554 5.5554 5.7190 5.7190 5.7961 5.7961 7.1158 7.1158 8.9641 8.9641 9.1633 9.1633 9.3419 9.3419 9.6248 9.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2937-0.1736 ( 4699 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8240 -14.8240 -14.8192 -14.8192 -14.4709 -14.4709 -14.4645 -14.4645 -14.4068 -14.4068 -14.4066 -14.4066 -3.2361 -3.2361 -2.8894 -2.8894 1.5632 1.5632 2.9386 2.9386 5.3339 5.3339 5.6140 5.6140 5.7400 5.7400 6.3655 6.3655 6.6402 6.6402 7.6857 7.6857 8.7003 8.7003 9.0108 9.0108 9.0304 9.0304 9.8459 9.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1318 0.1318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2937 0.2157 ( 4705 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8239 -14.8239 -14.8194 -14.8194 -14.4707 -14.4707 -14.4648 -14.4648 -14.4069 -14.4069 -14.4066 -14.4066 -3.2258 -3.2258 -2.9027 -2.9027 1.6135 1.6135 2.8424 2.8424 5.3450 5.3450 5.6312 5.6312 5.8692 5.8692 6.4375 6.4375 6.5451 6.5451 7.4792 7.4792 8.9244 8.9244 9.1983 9.1983 9.2139 9.2139 9.3433 9.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2937 0.6050 ( 4721 PWs) bands (ev): -33.5343 -33.5343 -33.5342 -33.5342 -14.8319 -14.8319 -14.8288 -14.8288 -14.4781 -14.4781 -14.4735 -14.4735 -14.4254 -14.4254 -14.4249 -14.4249 -2.8515 -2.8515 -2.5797 -2.5797 1.9117 1.9117 2.6658 2.6658 4.3981 4.3981 4.6728 4.6728 5.5732 5.5732 5.7616 5.7616 6.0379 6.0379 7.0510 7.0510 8.9920 8.9920 9.0121 9.0121 9.2173 9.2173 9.5018 9.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2937-2.1202 ( 4727 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8458 -14.8458 -14.8441 -14.8441 -14.4915 -14.4915 -14.4890 -14.4890 -14.4457 -14.4457 -14.4449 -14.4449 -2.1519 -2.1519 -1.9317 -1.9317 1.7372 1.7372 1.9299 1.9299 3.6563 3.6563 4.2066 4.2066 4.8707 4.8707 4.9782 4.9782 6.1040 6.1040 6.3647 6.3647 8.6993 8.6993 8.9175 8.9175 8.9499 8.9499 9.5289 9.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2937-1.7309 ( 4738 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8573 -14.8573 -14.8564 -14.8564 -14.5041 -14.5041 -14.5030 -14.5030 -14.4551 -14.4551 -14.4540 -14.4540 -1.2657 -1.2657 -1.0872 -1.0872 0.6296 0.6296 0.7905 0.7905 3.9901 3.9901 4.1504 4.1504 4.6581 4.6581 4.9163 4.9163 5.5853 5.5853 5.8526 5.8526 8.0787 8.0787 8.8719 8.8719 9.1413 9.1413 9.3374 9.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2937-1.3416 ( 4755 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5044 -14.5044 -14.5028 -14.5028 -14.4552 -14.4552 -14.4539 -14.4539 -1.2616 -1.2616 -1.0936 -1.0936 0.6401 0.6401 0.7882 0.7882 3.8674 3.8674 4.2535 4.2535 4.5972 4.5972 4.9446 4.9446 5.6765 5.6765 5.9227 5.9227 7.8225 7.8225 8.7841 8.7841 9.1736 9.1736 9.4236 9.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2937-0.9523 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8438 -14.8438 -14.4921 -14.4921 -14.4885 -14.4885 -14.4458 -14.4458 -14.4448 -14.4448 -2.1720 -2.1720 -1.9078 -1.9078 1.7481 1.7481 1.9164 1.9164 3.4690 3.4690 4.5034 4.5034 4.8306 4.8306 5.0164 5.0164 6.0905 6.0905 6.3168 6.3168 8.2715 8.2715 8.7960 8.7960 9.3752 9.3752 9.6093 9.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0475-0.7506 ( 4728 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8362 -14.8362 -14.8331 -14.8331 -14.4834 -14.4834 -14.4787 -14.4787 -14.4303 -14.4303 -14.4298 -14.4298 -2.6872 -2.6872 -2.3985 -2.3985 1.9335 1.9335 2.4945 2.4945 3.8242 3.8242 4.4832 4.4832 5.8468 5.8468 5.9814 5.9814 5.9968 5.9968 6.6599 6.6599 8.3502 8.3502 8.6766 8.6766 9.1409 9.1409 9.3766 9.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0475-0.3613 ( 4705 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8239 -14.8239 -14.8194 -14.8194 -14.4707 -14.4707 -14.4648 -14.4648 -14.4069 -14.4069 -14.4066 -14.4066 -3.2258 -3.2258 -2.9027 -2.9027 1.6135 1.6135 2.8424 2.8424 5.3450 5.3450 5.6312 5.6312 5.8692 5.8692 6.4375 6.4375 6.5451 6.5451 7.4792 7.4792 8.9244 8.9244 9.1983 9.1983 9.2139 9.2139 9.3433 9.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0475 0.0281 ( 4701 PWs) bands (ev): -33.5387 -33.5387 -33.5386 -33.5386 -14.8194 -14.8194 -14.8149 -14.8149 -14.4664 -14.4664 -14.4609 -14.4609 -14.3947 -14.3947 -14.3944 -14.3944 -3.4000 -3.4000 -3.0866 -3.0866 1.5010 1.5010 2.7274 2.7274 5.5651 5.5651 6.6951 6.6951 6.7207 6.7207 6.9556 6.9556 6.9843 6.9843 7.7376 7.7376 8.8254 8.8254 8.9261 8.9262 8.9394 8.9394 9.6364 9.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0475 0.4174 ( 4695 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8233 -14.8233 -14.8199 -14.8199 -14.4700 -14.4700 -14.4655 -14.4655 -14.4069 -14.4069 -14.4065 -14.4065 -3.2034 -3.2034 -2.9308 -2.9308 1.7172 1.7172 2.6745 2.6745 5.4371 5.4371 5.5960 5.5960 5.9811 5.9811 6.3699 6.3699 6.6305 6.6305 7.4434 7.4434 8.6897 8.6897 8.9132 8.9132 9.0979 9.0979 9.9357 9.9357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0475-2.3079 ( 4718 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8357 -14.8357 -14.8336 -14.8336 -14.4826 -14.4826 -14.4795 -14.4795 -14.4303 -14.4303 -14.4298 -14.4298 -2.6589 -2.6589 -2.4327 -2.4327 1.9872 1.9872 2.4794 2.4794 3.9320 3.9320 4.2166 4.2166 5.8037 5.8037 6.0396 6.0396 6.0530 6.0530 6.8046 6.8046 8.1577 8.1577 8.6984 8.6984 9.2917 9.2917 9.3753 9.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0475-1.9185 ( 4735 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8514 -14.8514 -14.8503 -14.8503 -14.5008 -14.5008 -14.4993 -14.4993 -14.4441 -14.4441 -14.4433 -14.4433 -1.8339 -1.8339 -1.6395 -1.6395 1.2167 1.2167 1.3815 1.3815 3.7375 3.7375 4.1769 4.1769 5.3834 5.3834 5.6203 5.6203 5.7771 5.7771 6.0337 6.0337 7.8856 7.8856 8.5559 8.5559 8.7747 8.7747 9.0859 9.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0475-1.5292 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8590 -14.8590 -14.8582 -14.8582 -14.5096 -14.5096 -14.5084 -14.5084 -14.4476 -14.4476 -14.4466 -14.4466 -1.1548 -1.1548 -1.0099 -1.0099 0.3574 0.3574 0.5202 0.5202 4.1581 4.1581 4.3400 4.3400 5.2368 5.2368 5.4691 5.4691 5.5585 5.5585 5.6558 5.6558 7.6682 7.6682 8.2718 8.2718 8.4275 8.4275 9.1688 9.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3545 0.3545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0475-1.1399 ( 4736 PWs) bands (ev): -33.5292 -33.5292 -33.5291 -33.5291 -14.8518 -14.8518 -14.8500 -14.8500 -14.5014 -14.5014 -14.4988 -14.4988 -14.4443 -14.4443 -14.4431 -14.4431 -1.8426 -1.8426 -1.6303 -1.6303 1.2303 1.2303 1.3868 1.3868 3.4900 3.4900 4.4074 4.4074 5.3972 5.3972 5.6024 5.6024 5.9129 5.9129 6.1531 6.1531 7.5842 7.5842 8.2366 8.2366 8.5959 8.5959 9.3323 9.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3886-0.9382 ( 4734 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8460 -14.8460 -14.8440 -14.8440 -14.4918 -14.4918 -14.4888 -14.4888 -14.4457 -14.4457 -14.4449 -14.4449 -2.1566 -2.1566 -1.9264 -1.9264 1.7625 1.7625 1.9133 1.9133 3.5099 3.5099 4.4040 4.4040 4.8069 4.8069 5.0075 5.0075 6.2162 6.2162 6.3165 6.3165 8.2280 8.2280 8.8505 8.8505 9.4295 9.4295 9.5120 9.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3886-0.5489 ( 4721 PWs) bands (ev): -33.5343 -33.5343 -33.5342 -33.5342 -14.8319 -14.8319 -14.8288 -14.8288 -14.4781 -14.4781 -14.4735 -14.4735 -14.4254 -14.4254 -14.4249 -14.4249 -2.8515 -2.8515 -2.5797 -2.5797 1.9117 1.9117 2.6658 2.6658 4.3981 4.3981 4.6728 4.6728 5.5732 5.5732 5.7616 5.7616 6.0379 6.0379 7.0510 7.0510 8.9920 8.9920 9.0121 9.0121 9.2173 9.2173 9.5018 9.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3886-0.1596 ( 4695 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8233 -14.8233 -14.8199 -14.8199 -14.4700 -14.4700 -14.4655 -14.4655 -14.4069 -14.4069 -14.4065 -14.4065 -3.2034 -3.2034 -2.9308 -2.9308 1.7172 1.7172 2.6745 2.6745 5.4371 5.4371 5.5960 5.5960 5.9811 5.9811 6.3699 6.3699 6.6305 6.6305 7.4434 7.4434 8.6897 8.6897 8.9132 8.9132 9.0979 9.0979 9.9357 9.9357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3886 0.2297 ( 4715 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8231 -14.8231 -14.8202 -14.8202 -14.4697 -14.4697 -14.4659 -14.4659 -14.4069 -14.4069 -14.4065 -14.4065 -3.1896 -3.1896 -2.9475 -2.9475 1.7947 1.7947 2.5588 2.5588 5.4223 5.4223 5.6106 5.6106 6.2018 6.2018 6.4541 6.4541 6.5236 6.5236 7.1710 7.1710 8.8075 8.8075 9.2002 9.2002 9.3660 9.3661 9.4124 9.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3886-2.4955 ( 4720 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8313 -14.8313 -14.8295 -14.8295 -14.4771 -14.4771 -14.4745 -14.4745 -14.4254 -14.4254 -14.4249 -14.4249 -2.8206 -2.8206 -2.6168 -2.6168 2.0600 2.0600 2.5021 2.5021 4.4040 4.4040 4.5671 4.5671 5.5800 5.5800 5.7577 5.7577 6.3682 6.3682 6.9093 6.9093 8.8808 8.8808 8.9797 8.9797 9.1632 9.1632 9.4502 9.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3886-2.1062 ( 4733 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8455 -14.8455 -14.8445 -14.8445 -14.4910 -14.4910 -14.4895 -14.4895 -14.4456 -14.4456 -14.4450 -14.4450 -2.1325 -2.1325 -1.9543 -1.9543 1.7501 1.7501 1.9280 1.9280 3.7792 3.7792 4.0284 4.0284 4.8458 4.8458 4.9813 4.9813 6.1867 6.1867 6.3881 6.3881 8.6901 8.6901 8.8691 8.8691 9.0006 9.0006 9.4287 9.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3886-1.7169 ( 4736 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8572 -14.8572 -14.8566 -14.8566 -14.5039 -14.5039 -14.5032 -14.5032 -14.4549 -14.4549 -14.4542 -14.4542 -1.2593 -1.2593 -1.0933 -1.0933 0.6274 0.6274 0.7886 0.7886 3.9907 3.9907 4.1937 4.1937 4.6796 4.6796 4.8856 4.8856 5.5435 5.5435 5.8144 5.8144 8.2961 8.2961 8.7293 8.7293 9.0249 9.0249 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3886-1.3275 ( 4757 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8574 -14.8574 -14.8565 -14.8565 -14.5042 -14.5042 -14.5030 -14.5030 -14.4551 -14.4551 -14.4541 -14.4541 -1.2549 -1.2549 -1.1001 -1.1001 0.6380 0.6380 0.7862 0.7862 3.8779 3.8779 4.2895 4.2895 4.6009 4.6009 4.9269 4.9269 5.6624 5.6624 5.8495 5.8495 7.9700 7.9700 8.7682 8.7682 9.0844 9.0844 9.3797 9.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9992 0.3753 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8557 -14.8557 -14.8546 -14.8546 -14.4962 -14.4962 -14.4950 -14.4950 -14.4650 -14.4650 -14.4639 -14.4639 -1.3454 -1.3454 -1.1651 -1.1651 0.9408 0.9408 1.0833 1.0833 3.6507 3.6507 3.8776 3.8776 4.1305 4.1305 4.8044 4.8044 5.7471 5.7471 6.0077 6.0077 8.0928 8.0928 8.7624 8.7624 9.1681 9.1681 9.6459 9.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9992 0.7646 ( 4727 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8458 -14.8458 -14.8441 -14.8441 -14.4915 -14.4915 -14.4890 -14.4890 -14.4457 -14.4457 -14.4449 -14.4449 -2.1519 -2.1519 -1.9317 -1.9317 1.7372 1.7372 1.9299 1.9299 3.6563 3.6563 4.2066 4.2066 4.8707 4.8707 4.9782 4.9782 6.1040 6.1040 6.3647 6.3647 8.6993 8.6993 8.9175 8.9175 8.9499 8.9499 9.5289 9.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9992 1.1539 ( 4718 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8357 -14.8357 -14.8336 -14.8336 -14.4826 -14.4826 -14.4795 -14.4795 -14.4303 -14.4303 -14.4298 -14.4298 -2.6589 -2.6589 -2.4327 -2.4327 1.9872 1.9872 2.4794 2.4794 3.9320 3.9320 4.2166 4.2166 5.8037 5.8037 6.0396 6.0396 6.0530 6.0530 6.8046 6.8046 8.1577 8.1577 8.6984 8.6984 9.2917 9.2917 9.3753 9.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9992 1.5432 ( 4720 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8313 -14.8313 -14.8295 -14.8295 -14.4771 -14.4771 -14.4745 -14.4745 -14.4254 -14.4254 -14.4249 -14.4249 -2.8206 -2.8206 -2.6168 -2.6168 2.0600 2.0600 2.5021 2.5021 4.4040 4.4040 4.5671 4.5671 5.5800 5.5800 5.7577 5.7577 6.3682 6.3682 6.9093 6.9093 8.8808 8.8808 8.9797 8.9797 9.1632 9.1632 9.4502 9.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9992-1.1820 ( 4736 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8353 -14.8353 -14.8341 -14.8341 -14.4820 -14.4820 -14.4802 -14.4802 -14.4304 -14.4304 -14.4298 -14.4298 -2.6358 -2.6358 -2.4597 -2.4597 2.1381 2.1381 2.3281 2.3281 3.8872 3.8872 4.1933 4.1933 5.8074 5.8074 6.0336 6.0336 6.4433 6.4433 6.5639 6.5639 8.0700 8.0700 8.7279 8.7279 9.1096 9.1096 9.6301 9.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9992-0.7927 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8454 -14.8454 -14.8446 -14.8446 -14.4908 -14.4908 -14.4897 -14.4897 -14.4456 -14.4456 -14.4450 -14.4450 -2.1248 -2.1248 -1.9631 -1.9631 1.7631 1.7631 1.9223 1.9223 3.7427 3.7427 4.0535 4.0535 4.8252 4.8252 4.9874 4.9874 6.2542 6.2542 6.3829 6.3829 8.4625 8.4625 8.9543 8.9543 9.1396 9.1396 9.3371 9.3371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9992-0.4033 ( 4734 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8554 -14.8554 -14.8549 -14.8549 -14.4959 -14.4959 -14.4952 -14.4952 -14.4646 -14.4646 -14.4644 -14.4644 -1.3327 -1.3327 -1.1794 -1.1794 0.9436 0.9436 1.0806 1.0806 3.6223 3.6223 3.8768 3.8768 4.2983 4.2983 4.6340 4.6340 5.7788 5.7788 5.9759 5.9759 8.2140 8.2140 8.8568 8.8568 9.1399 9.1399 9.3477 9.3477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9992-0.0140 ( 4757 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4743 -14.4743 -14.4734 -14.4734 -0.6060 -0.6060 -0.4632 -0.4632 0.1746 0.1746 0.3208 0.3208 3.2840 3.2840 3.5032 3.5032 4.7853 4.7853 5.0886 5.0886 5.3509 5.3509 5.5484 5.5484 7.8620 7.8620 8.6656 8.6656 9.2619 9.2619 9.5130 9.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6581 0.1876 ( 4752 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4746 -14.4746 -14.4730 -14.4730 -0.6054 -0.6054 -0.4674 -0.4674 0.1806 0.1806 0.3198 0.3198 3.2996 3.2996 3.5006 3.5006 4.7678 4.7678 4.9232 4.9232 5.4991 5.4991 5.6041 5.6041 7.7417 7.7417 8.8158 8.8158 9.2671 9.2671 9.5553 9.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6581 0.5770 ( 4738 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8573 -14.8573 -14.8564 -14.8564 -14.5041 -14.5041 -14.5030 -14.5030 -14.4551 -14.4551 -14.4540 -14.4540 -1.2657 -1.2657 -1.0872 -1.0872 0.6296 0.6296 0.7905 0.7905 3.9901 3.9901 4.1504 4.1504 4.6581 4.6581 4.9163 4.9163 5.5853 5.5853 5.8526 5.8526 8.0787 8.0787 8.8719 8.8719 9.1413 9.1413 9.3374 9.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6581 0.9663 ( 4735 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8514 -14.8514 -14.8503 -14.8503 -14.5008 -14.5008 -14.4993 -14.4993 -14.4441 -14.4441 -14.4433 -14.4433 -1.8339 -1.8339 -1.6395 -1.6395 1.2167 1.2167 1.3815 1.3815 3.7375 3.7375 4.1769 4.1769 5.3834 5.3834 5.6203 5.6203 5.7771 5.7771 6.0337 6.0337 7.8856 7.8856 8.5559 8.5559 8.7747 8.7747 9.0859 9.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6581 1.3556 ( 4733 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8455 -14.8455 -14.8445 -14.8445 -14.4910 -14.4910 -14.4895 -14.4895 -14.4456 -14.4456 -14.4450 -14.4450 -2.1325 -2.1325 -1.9543 -1.9543 1.7501 1.7501 1.9280 1.9280 3.7792 3.7792 4.0284 4.0284 4.8458 4.8458 4.9813 4.9813 6.1867 6.1867 6.3881 6.3881 8.6901 8.6901 8.8691 8.8692 9.0006 9.0006 9.4286 9.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6581-1.3696 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8454 -14.8454 -14.8446 -14.8446 -14.4908 -14.4908 -14.4897 -14.4897 -14.4456 -14.4456 -14.4450 -14.4450 -2.1248 -2.1248 -1.9631 -1.9631 1.7631 1.7631 1.9223 1.9223 3.7427 3.7427 4.0535 4.0535 4.8252 4.8252 4.9874 4.9874 6.2542 6.2542 6.3829 6.3829 8.4625 8.4625 8.9543 8.9543 9.1396 9.1396 9.3371 9.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6581-0.9803 ( 4741 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8512 -14.8512 -14.8506 -14.8506 -14.5005 -14.5005 -14.4996 -14.4996 -14.4440 -14.4440 -14.4435 -14.4435 -1.8202 -1.8202 -1.6551 -1.6551 1.2174 1.2174 1.3835 1.3835 3.8047 3.8047 4.0868 4.0868 5.3683 5.3683 5.6393 5.6393 5.7937 5.7937 6.0544 6.0544 7.8038 7.8038 8.5222 8.5222 8.9338 8.9338 9.1511 9.1515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6581-0.5910 ( 4736 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8572 -14.8572 -14.8566 -14.8566 -14.5039 -14.5039 -14.5032 -14.5032 -14.4549 -14.4549 -14.4542 -14.4542 -1.2593 -1.2593 -1.0933 -1.0933 0.6274 0.6274 0.7886 0.7886 3.9907 3.9907 4.1937 4.1937 4.6796 4.6796 4.8856 4.8856 5.5435 5.5435 5.8144 5.8144 8.2961 8.2961 8.7293 8.7293 9.0249 9.0249 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6581-0.2017 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8596 -14.8596 -14.8589 -14.8589 -14.4967 -14.4967 -14.4963 -14.4963 -14.4744 -14.4744 -14.4731 -14.4731 -0.6057 -0.6057 -0.4653 -0.4653 0.1776 0.1776 0.3203 0.3203 3.2917 3.2917 3.5019 3.5019 4.7740 4.7740 4.9960 4.9960 5.4356 5.4356 5.5776 5.5776 7.8009 7.8009 8.7346 8.7346 9.2682 9.2682 9.5405 9.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3170-0.0000 ( 4746 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8559 -14.8559 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4637 -14.4637 -1.3564 -1.3564 -1.1526 -1.1526 0.9382 0.9382 1.0860 1.0860 3.6924 3.6924 3.8796 3.8796 4.0012 4.0012 4.9248 4.9248 5.7230 5.7230 6.0287 6.0287 7.9887 7.9887 8.7361 8.7361 9.1466 9.1466 9.8822 9.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3170 0.3893 ( 4755 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5044 -14.5044 -14.5028 -14.5028 -14.4552 -14.4552 -14.4539 -14.4539 -1.2616 -1.2616 -1.0936 -1.0936 0.6401 0.6401 0.7882 0.7882 3.8674 3.8674 4.2535 4.2535 4.5972 4.5972 4.9446 4.9446 5.6765 5.6765 5.9227 5.9227 7.8225 7.8225 8.7841 8.7841 9.1736 9.1736 9.4236 9.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3170 0.7786 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8590 -14.8590 -14.8582 -14.8582 -14.5096 -14.5096 -14.5084 -14.5084 -14.4476 -14.4476 -14.4466 -14.4466 -1.1548 -1.1548 -1.0099 -1.0099 0.3574 0.3574 0.5202 0.5202 4.1581 4.1581 4.3400 4.3400 5.2368 5.2368 5.4691 5.4691 5.5585 5.5585 5.6558 5.6558 7.6682 7.6682 8.2718 8.2718 8.4275 8.4275 9.1688 9.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3545 0.3545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3170 1.1680 ( 4736 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8572 -14.8572 -14.8566 -14.8566 -14.5039 -14.5039 -14.5032 -14.5032 -14.4549 -14.4549 -14.4542 -14.4542 -1.2593 -1.2593 -1.0933 -1.0933 0.6274 0.6274 0.7886 0.7886 3.9907 3.9907 4.1937 4.1937 4.6796 4.6796 4.8856 4.8856 5.5435 5.5435 5.8144 5.8144 8.2961 8.2961 8.7293 8.7293 9.0249 9.0249 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3170-1.5573 ( 4734 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8554 -14.8554 -14.8549 -14.8549 -14.4959 -14.4959 -14.4952 -14.4952 -14.4646 -14.4646 -14.4644 -14.4644 -1.3327 -1.3327 -1.1794 -1.1794 0.9436 0.9436 1.0806 1.0806 3.6223 3.6223 3.8768 3.8768 4.2983 4.2983 4.6340 4.6340 5.7788 5.7788 5.9759 5.9759 8.2140 8.2140 8.8568 8.8568 9.1399 9.1399 9.3477 9.3477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3170-1.1680 ( 4736 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8572 -14.8572 -14.8566 -14.8566 -14.5039 -14.5039 -14.5032 -14.5032 -14.4549 -14.4549 -14.4542 -14.4542 -1.2593 -1.2593 -1.0933 -1.0933 0.6274 0.6274 0.7886 0.7886 3.9907 3.9907 4.1937 4.1937 4.6796 4.6796 4.8856 4.8856 5.5435 5.5435 5.8144 5.8144 8.2961 8.2961 8.7293 8.7294 9.0249 9.0249 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3170-0.7786 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8590 -14.8590 -14.8582 -14.8582 -14.5096 -14.5096 -14.5084 -14.5084 -14.4476 -14.4476 -14.4466 -14.4466 -1.1548 -1.1548 -1.0099 -1.0099 0.3574 0.3574 0.5202 0.5202 4.1581 4.1581 4.3400 4.3400 5.2368 5.2368 5.4691 5.4691 5.5585 5.5585 5.6558 5.6558 7.6682 7.6682 8.2718 8.2718 8.4275 8.4275 9.1688 9.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3545 0.3545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3170-0.3893 ( 4755 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5044 -14.5044 -14.5028 -14.5028 -14.4552 -14.4552 -14.4539 -14.4539 -1.2616 -1.2616 -1.0936 -1.0936 0.6401 0.6401 0.7882 0.7882 3.8674 3.8674 4.2535 4.2535 4.5972 4.5972 4.9446 4.9446 5.6765 5.6765 5.9227 5.9227 7.8225 7.8225 8.7841 8.7841 9.1736 9.1736 9.4236 9.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9759-0.1876 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8437 -14.8437 -14.4922 -14.4922 -14.4884 -14.4884 -14.4458 -14.4458 -14.4447 -14.4447 -2.1767 -2.1767 -1.9020 -1.9020 1.7351 1.7351 1.9222 1.9222 3.4836 3.4836 4.4909 4.4909 4.8720 4.8720 5.0086 5.0086 6.0149 6.0149 6.3203 6.3203 8.3909 8.3909 8.7934 8.7934 9.2818 9.2818 9.6657 9.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9759 0.2017 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8462 -14.8462 -14.8438 -14.8438 -14.4921 -14.4921 -14.4885 -14.4885 -14.4458 -14.4458 -14.4448 -14.4448 -2.1720 -2.1720 -1.9078 -1.9078 1.7481 1.7481 1.9164 1.9164 3.4690 3.4690 4.5034 4.5034 4.8306 4.8306 5.0164 5.0164 6.0905 6.0905 6.3168 6.3168 8.2715 8.2715 8.7960 8.7960 9.3752 9.3752 9.6093 9.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9759 0.5910 ( 4736 PWs) bands (ev): -33.5292 -33.5292 -33.5291 -33.5291 -14.8518 -14.8518 -14.8500 -14.8500 -14.5014 -14.5014 -14.4988 -14.4988 -14.4443 -14.4443 -14.4431 -14.4431 -1.8426 -1.8426 -1.6303 -1.6303 1.2303 1.2303 1.3868 1.3868 3.4900 3.4900 4.4074 4.4074 5.3972 5.3972 5.6024 5.6024 5.9129 5.9129 6.1531 6.1531 7.5842 7.5842 8.2366 8.2366 8.5959 8.5959 9.3323 9.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9759 0.9803 ( 4757 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8574 -14.8574 -14.8565 -14.8565 -14.5042 -14.5042 -14.5030 -14.5030 -14.4551 -14.4551 -14.4541 -14.4541 -1.2549 -1.2549 -1.1001 -1.1001 0.6380 0.6380 0.7862 0.7862 3.8779 3.8779 4.2895 4.2895 4.6009 4.6009 4.9269 4.9269 5.6624 5.6624 5.8495 5.8495 7.9700 7.9700 8.7682 8.7682 9.0844 9.0844 9.3797 9.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9759-1.7449 ( 4757 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4743 -14.4743 -14.4734 -14.4734 -0.6060 -0.6060 -0.4632 -0.4632 0.1746 0.1746 0.3208 0.3208 3.2840 3.2840 3.5032 3.5032 4.7853 4.7853 5.0886 5.0886 5.3509 5.3509 5.5484 5.5484 7.8620 7.8620 8.6656 8.6656 9.2619 9.2619 9.5130 9.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9759-1.3556 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8596 -14.8596 -14.8589 -14.8589 -14.4967 -14.4967 -14.4963 -14.4963 -14.4744 -14.4744 -14.4731 -14.4731 -0.6057 -0.6057 -0.4653 -0.4653 0.1776 0.1776 0.3203 0.3203 3.2917 3.2917 3.5019 3.5019 4.7740 4.7740 4.9960 4.9960 5.4356 5.4356 5.5776 5.5776 7.8009 7.8009 8.7346 8.7346 9.2682 9.2682 9.5405 9.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9759-0.9663 ( 4755 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5044 -14.5044 -14.5028 -14.5028 -14.4552 -14.4552 -14.4539 -14.4539 -1.2616 -1.2616 -1.0936 -1.0936 0.6401 0.6401 0.7882 0.7882 3.8674 3.8674 4.2535 4.2535 4.5972 4.5972 4.9446 4.9446 5.6765 5.6765 5.9227 5.9227 7.8225 7.8225 8.7841 8.7841 9.1736 9.1736 9.4236 9.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9759-0.5770 ( 4742 PWs) bands (ev): -33.5293 -33.5293 -33.5291 -33.5291 -14.8519 -14.8519 -14.8499 -14.8499 -14.5015 -14.5015 -14.4986 -14.4986 -14.4444 -14.4444 -14.4430 -14.4430 -1.8535 -1.8535 -1.6176 -1.6176 1.2298 1.2298 1.3845 1.3845 3.4699 3.4699 4.4499 4.4499 5.4188 5.4188 5.5769 5.5769 5.9340 5.9340 6.0830 6.0830 7.7008 7.7008 8.2109 8.2109 8.4665 8.4665 9.3631 9.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0477 0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9522-0.5629 ( 4733 PWs) bands (ev): -33.5292 -33.5292 -33.5291 -33.5291 -14.8519 -14.8519 -14.8499 -14.8499 -14.5015 -14.5015 -14.4987 -14.4987 -14.4444 -14.4444 -14.4430 -14.4430 -1.8555 -1.8555 -1.6149 -1.6149 1.2255 1.2255 1.3820 1.3820 3.5138 3.5138 4.4223 4.4223 5.4235 5.4235 5.5717 5.5717 5.9030 5.9030 6.0115 6.0115 7.9537 7.9537 8.1253 8.1253 8.4880 8.4880 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9522-0.1736 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8461 -14.8461 -14.8439 -14.8439 -14.4920 -14.4920 -14.4886 -14.4886 -14.4458 -14.4458 -14.4448 -14.4448 -2.1692 -2.1692 -1.9111 -1.9111 1.7309 1.7309 1.9274 1.9274 3.5486 3.5486 4.3821 4.3821 4.8884 4.8884 4.9859 4.9859 6.0308 6.0308 6.3367 6.3367 8.5419 8.5419 8.8448 8.8448 9.1494 9.1494 9.6107 9.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9522 0.2157 ( 4734 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8460 -14.8460 -14.8440 -14.8440 -14.4918 -14.4918 -14.4888 -14.4888 -14.4457 -14.4457 -14.4449 -14.4449 -2.1566 -2.1566 -1.9264 -1.9264 1.7625 1.7625 1.9133 1.9133 3.5099 3.5099 4.4040 4.4040 4.8069 4.8069 5.0075 5.0075 6.2162 6.2162 6.3165 6.3165 8.2280 8.2280 8.8505 8.8505 9.4295 9.4295 9.5120 9.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9522 0.6050 ( 4747 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8515 -14.8515 -14.8503 -14.8503 -14.5010 -14.5010 -14.4992 -14.4992 -14.4441 -14.4441 -14.4433 -14.4433 -1.8275 -1.8275 -1.6475 -1.6475 1.2269 1.2269 1.3874 1.3874 3.5731 3.5731 4.3084 4.3084 5.3764 5.3764 5.6284 5.6284 5.8815 5.8815 6.1398 6.1398 7.6185 7.6185 8.2842 8.2842 8.7711 8.7711 9.2885 9.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9522-2.1202 ( 4760 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8572 -14.8572 -14.8566 -14.8566 -14.5040 -14.5040 -14.5032 -14.5032 -14.4549 -14.4549 -14.4543 -14.4543 -1.2512 -1.2512 -1.1029 -1.1029 0.6333 0.6333 0.7856 0.7856 3.9107 3.9107 4.2956 4.2956 4.6313 4.6313 4.8940 4.8940 5.6223 5.6223 5.7880 5.7880 8.2014 8.2014 8.7249 8.7249 8.9408 8.9408 9.3221 9.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9522-1.7309 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4741 -14.4741 -14.4735 -14.4735 -0.6061 -0.6061 -0.4623 -0.4623 0.1733 0.1733 0.3209 0.3209 3.2810 3.2810 3.5036 3.5036 4.7910 4.7910 5.1505 5.1505 5.2919 5.2919 5.5358 5.5358 7.8872 7.8872 8.6467 8.6467 9.2240 9.2240 9.5348 9.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9522-1.3416 ( 4752 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4746 -14.4746 -14.4730 -14.4730 -0.6054 -0.6054 -0.4674 -0.4674 0.1806 0.1806 0.3198 0.3198 3.2996 3.2996 3.5006 3.5006 4.7678 4.7678 4.9232 4.9232 5.4991 5.4991 5.6041 5.6041 7.7417 7.7417 8.8158 8.8158 9.2671 9.2671 9.5553 9.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9522-0.9523 ( 4744 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8562 -14.8562 -14.5044 -14.5044 -14.5027 -14.5027 -14.4553 -14.4553 -14.4538 -14.4538 -1.2672 -1.2672 -1.0875 -1.0875 0.6385 0.6385 0.7903 0.7903 3.8880 3.8880 4.2083 4.2083 4.6106 4.6106 4.9455 4.9455 5.6757 5.6757 5.9389 5.9389 7.7994 7.7994 8.8309 8.8309 9.1651 9.1651 9.4476 9.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6110-0.7506 ( 4738 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8461 -14.8461 -14.8439 -14.8439 -14.4920 -14.4920 -14.4886 -14.4886 -14.4458 -14.4458 -14.4448 -14.4448 -2.1692 -2.1692 -1.9111 -1.9111 1.7309 1.7309 1.9274 1.9274 3.5486 3.5486 4.3821 4.3821 4.8884 4.8884 4.9859 4.9859 6.0308 6.0308 6.3367 6.3367 8.5419 8.5419 8.8448 8.8448 9.1494 9.1494 9.6109 9.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6110-0.3613 ( 4723 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8362 -14.8362 -14.8331 -14.8331 -14.4833 -14.4833 -14.4788 -14.4788 -14.4303 -14.4303 -14.4298 -14.4298 -2.6858 -2.6858 -2.4001 -2.4001 1.8993 1.8993 2.5471 2.5471 3.8876 3.8876 4.4004 4.4004 5.8173 5.8173 5.8419 5.8419 6.0217 6.0217 6.8004 6.8004 8.2650 8.2650 8.7599 8.7599 9.3030 9.3030 9.3727 9.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6110 0.0281 ( 4721 PWs) bands (ev): -33.5343 -33.5343 -33.5342 -33.5342 -14.8319 -14.8319 -14.8288 -14.8288 -14.4781 -14.4781 -14.4735 -14.4735 -14.4254 -14.4254 -14.4249 -14.4249 -2.8515 -2.8515 -2.5797 -2.5797 1.9117 1.9117 2.6658 2.6658 4.3981 4.3981 4.6728 4.6728 5.5732 5.5732 5.7616 5.7616 6.0379 6.0379 7.0510 7.0510 8.9920 8.9920 9.0121 9.0121 9.2173 9.2173 9.5019 9.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6110 0.4174 ( 4742 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8358 -14.8358 -14.8335 -14.8335 -14.4828 -14.4828 -14.4794 -14.4794 -14.4304 -14.4304 -14.4298 -14.4298 -2.6607 -2.6607 -2.4308 -2.4308 2.0398 2.0398 2.4074 2.4074 3.8411 3.8411 4.3283 4.3283 5.8257 5.8257 6.0107 6.0107 6.2921 6.2921 6.5743 6.5743 8.1702 8.1702 8.7332 8.7332 9.1471 9.1471 9.4059 9.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6110-2.3079 ( 4729 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8456 -14.8456 -14.8443 -14.8443 -14.4913 -14.4913 -14.4893 -14.4893 -14.4456 -14.4456 -14.4450 -14.4450 -2.1366 -2.1366 -1.9497 -1.9497 1.7688 1.7688 1.9158 1.9158 3.6065 3.6065 4.2315 4.2315 4.8102 4.8102 4.9962 4.9962 6.2918 6.2918 6.3328 6.3328 8.2936 8.2936 8.9270 8.9270 9.3330 9.3330 9.3587 9.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6110-1.9185 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8555 -14.8555 -14.8548 -14.8548 -14.4960 -14.4960 -14.4952 -14.4952 -14.4648 -14.4648 -14.4642 -14.4642 -1.3366 -1.3366 -1.1750 -1.1750 0.9428 0.9428 1.0814 1.0814 3.6298 3.6298 3.8770 3.8770 4.2384 4.2384 4.6952 4.6952 5.7683 5.7683 5.9868 5.9868 8.1755 8.1755 8.8260 8.8260 9.1304 9.1304 9.4642 9.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6110-1.5292 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8596 -14.8596 -14.8589 -14.8589 -14.4967 -14.4967 -14.4963 -14.4963 -14.4744 -14.4744 -14.4731 -14.4731 -0.6057 -0.6057 -0.4653 -0.4653 0.1776 0.1776 0.3203 0.3203 3.2917 3.2917 3.5019 3.5019 4.7740 4.7740 4.9960 4.9960 5.4356 5.4356 5.5776 5.5776 7.8009 7.8009 8.7346 8.7346 9.2682 9.2682 9.5405 9.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6110-1.1399 ( 4752 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8558 -14.8558 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4638 -14.4638 -1.3533 -1.3533 -1.1561 -1.1561 0.9390 0.9390 1.0852 1.0852 3.6780 3.6780 3.8787 3.8787 4.0390 4.0390 4.8918 4.8918 5.7296 5.7296 6.0234 6.0234 8.0182 8.0182 8.7355 8.7355 9.1666 9.1666 9.8044 9.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2699-0.9382 ( 4734 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8460 -14.8460 -14.8440 -14.8440 -14.4918 -14.4918 -14.4888 -14.4888 -14.4457 -14.4457 -14.4449 -14.4449 -2.1566 -2.1566 -1.9264 -1.9264 1.7625 1.7625 1.9133 1.9133 3.5099 3.5099 4.4040 4.4040 4.8069 4.8069 5.0075 5.0075 6.2162 6.2162 6.3165 6.3165 8.2280 8.2280 8.8505 8.8505 9.4297 9.4297 9.5123 9.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2699-0.5489 ( 4721 PWs) bands (ev): -33.5343 -33.5343 -33.5342 -33.5342 -14.8319 -14.8319 -14.8288 -14.8288 -14.4781 -14.4781 -14.4735 -14.4735 -14.4254 -14.4254 -14.4249 -14.4249 -2.8515 -2.8515 -2.5797 -2.5797 1.9117 1.9117 2.6658 2.6658 4.3981 4.3981 4.6728 4.6728 5.5732 5.5732 5.7616 5.7616 6.0379 6.0379 7.0510 7.0510 8.9920 8.9920 9.0121 9.0121 9.2173 9.2173 9.5019 9.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2699-0.1596 ( 4695 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8233 -14.8233 -14.8199 -14.8199 -14.4700 -14.4700 -14.4655 -14.4655 -14.4069 -14.4069 -14.4065 -14.4065 -3.2034 -3.2034 -2.9308 -2.9308 1.7172 1.7172 2.6745 2.6745 5.4371 5.4371 5.5960 5.5960 5.9811 5.9811 6.3699 6.3699 6.6305 6.6305 7.4434 7.4434 8.6897 8.6897 8.9132 8.9132 9.0979 9.0979 9.9357 9.9357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2699 0.2297 ( 4715 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8231 -14.8231 -14.8202 -14.8202 -14.4697 -14.4697 -14.4659 -14.4659 -14.4069 -14.4069 -14.4065 -14.4065 -3.1896 -3.1896 -2.9475 -2.9475 1.7947 1.7947 2.5588 2.5588 5.4223 5.4223 5.6106 5.6106 6.2018 6.2018 6.4541 6.4541 6.5236 6.5236 7.1710 7.1710 8.8075 8.8075 9.2002 9.2002 9.3660 9.3661 9.4124 9.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2699-2.4955 ( 4720 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8313 -14.8313 -14.8295 -14.8295 -14.4771 -14.4771 -14.4745 -14.4745 -14.4254 -14.4254 -14.4249 -14.4249 -2.8206 -2.8206 -2.6168 -2.6168 2.0600 2.0600 2.5021 2.5021 4.4040 4.4040 4.5671 4.5671 5.5800 5.5800 5.7577 5.7577 6.3682 6.3682 6.9093 6.9093 8.8808 8.8808 8.9797 8.9797 9.1632 9.1632 9.4502 9.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2699-2.1062 ( 4733 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8455 -14.8455 -14.8445 -14.8445 -14.4910 -14.4910 -14.4895 -14.4895 -14.4456 -14.4456 -14.4450 -14.4450 -2.1325 -2.1325 -1.9543 -1.9543 1.7501 1.7501 1.9280 1.9280 3.7792 3.7792 4.0284 4.0284 4.8458 4.8458 4.9813 4.9813 6.1867 6.1867 6.3881 6.3881 8.6901 8.6901 8.8691 8.8691 9.0006 9.0006 9.4286 9.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2699-1.7169 ( 4736 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8572 -14.8572 -14.8566 -14.8566 -14.5039 -14.5039 -14.5032 -14.5032 -14.4549 -14.4549 -14.4542 -14.4542 -1.2593 -1.2593 -1.0933 -1.0933 0.6274 0.6274 0.7886 0.7886 3.9907 3.9907 4.1937 4.1937 4.6796 4.6796 4.8856 4.8856 5.5435 5.5435 5.8144 5.8144 8.2961 8.2961 8.7293 8.7293 9.0249 9.0249 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2699-1.3275 ( 4757 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8574 -14.8574 -14.8565 -14.8565 -14.5042 -14.5042 -14.5030 -14.5030 -14.4551 -14.4551 -14.4541 -14.4541 -1.2549 -1.2549 -1.1001 -1.1001 0.6380 0.6380 0.7862 0.7862 3.8779 3.8779 4.2895 4.2895 4.6009 4.6009 4.9269 4.9269 5.6624 5.6624 5.8495 5.8495 7.9700 7.9700 8.7682 8.7682 9.0844 9.0844 9.3797 9.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712-1.1259 ( 4747 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8515 -14.8515 -14.8503 -14.8503 -14.5010 -14.5010 -14.4992 -14.4992 -14.4441 -14.4441 -14.4433 -14.4433 -1.8275 -1.8275 -1.6475 -1.6475 1.2269 1.2269 1.3874 1.3874 3.5731 3.5731 4.3084 4.3084 5.3764 5.3764 5.6284 5.6284 5.8815 5.8815 6.1398 6.1398 7.6185 7.6185 8.2842 8.2842 8.7711 8.7711 9.2885 9.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0712-0.7366 ( 4742 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8358 -14.8358 -14.8335 -14.8335 -14.4828 -14.4828 -14.4794 -14.4794 -14.4304 -14.4304 -14.4298 -14.4298 -2.6607 -2.6607 -2.4308 -2.4308 2.0398 2.0398 2.4074 2.4074 3.8411 3.8411 4.3283 4.3283 5.8257 5.8257 6.0107 6.0107 6.2921 6.2921 6.5743 6.5743 8.1702 8.1702 8.7332 8.7332 9.1471 9.1471 9.4060 9.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712-0.3472 ( 4715 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8231 -14.8231 -14.8202 -14.8202 -14.4697 -14.4697 -14.4659 -14.4659 -14.4069 -14.4069 -14.4065 -14.4065 -3.1896 -3.1896 -2.9475 -2.9475 1.7947 1.7947 2.5588 2.5588 5.4223 5.4223 5.6106 5.6106 6.2018 6.2018 6.4541 6.4541 6.5236 6.5236 7.1710 7.1710 8.8075 8.8075 9.2002 9.2002 9.3661 9.3661 9.4124 9.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712 0.0421 ( 4707 PWs) bands (ev): -33.5387 -33.5387 -33.5387 -33.5387 -14.8184 -14.8184 -14.8159 -14.8159 -14.4652 -14.4652 -14.4621 -14.4621 -14.3947 -14.3947 -14.3944 -14.3944 -3.3593 -3.3593 -3.1364 -3.1364 1.7190 1.7190 2.3872 2.3872 6.0625 6.0625 6.7447 6.7447 6.7707 6.7707 6.8833 6.8833 6.9114 6.9114 7.1807 7.1807 8.8269 8.8269 9.0934 9.0934 9.1094 9.1094 9.5856 9.5865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712-2.6831 ( 4694 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8224 -14.8224 -14.8208 -14.8208 -14.4688 -14.4688 -14.4667 -14.4667 -14.4069 -14.4069 -14.4065 -14.4065 -3.1674 -3.1674 -2.9736 -2.9736 1.9301 1.9301 2.3844 2.3844 5.4796 5.4796 5.5756 5.5756 6.3585 6.3585 6.3916 6.3916 6.5997 6.5997 7.0614 7.0614 8.7464 8.7464 8.8927 8.8927 9.2536 9.2536 9.7649 9.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712-2.2938 ( 4721 PWs) bands (ev): -33.5331 -33.5331 -33.5331 -33.5331 -14.8351 -14.8351 -14.8341 -14.8341 -14.4818 -14.4818 -14.4803 -14.4803 -14.4304 -14.4304 -14.4298 -14.4298 -2.6348 -2.6348 -2.4608 -2.4608 2.0949 2.0949 2.3797 2.3797 3.9455 3.9455 4.1260 4.1260 5.7994 5.7994 6.0449 6.0449 6.2659 6.2659 6.7380 6.7380 8.0762 8.0762 8.6860 8.6860 9.1846 9.1846 9.4402 9.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712-1.9045 ( 4741 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8512 -14.8512 -14.8506 -14.8506 -14.5005 -14.5005 -14.4996 -14.4996 -14.4440 -14.4440 -14.4435 -14.4435 -1.8202 -1.8202 -1.6551 -1.6551 1.2174 1.2174 1.3835 1.3835 3.8047 3.8047 4.0868 4.0868 5.3683 5.3683 5.6393 5.6393 5.7937 5.7937 6.0544 6.0544 7.8038 7.8038 8.5222 8.5222 8.9338 8.9338 9.1512 9.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712-1.5152 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8588 -14.8588 -14.8584 -14.8584 -14.5093 -14.5093 -14.5087 -14.5087 -14.4474 -14.4474 -14.4468 -14.4468 -1.1568 -1.1568 -1.0042 -1.0042 0.3464 0.3464 0.5217 0.5217 4.1573 4.1573 4.4485 4.4485 5.2175 5.2175 5.4130 5.4130 5.4946 5.4946 5.6142 5.6142 7.6687 7.6687 8.3072 8.3072 8.7096 8.7096 9.1294 9.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3465 0.3465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3166 0.1876 ( 4760 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8572 -14.8572 -14.8566 -14.8566 -14.5040 -14.5040 -14.5032 -14.5032 -14.4549 -14.4549 -14.4543 -14.4543 -1.2512 -1.2512 -1.1029 -1.1029 0.6333 0.6333 0.7856 0.7856 3.9107 3.9107 4.2956 4.2956 4.6313 4.6313 4.8940 4.8940 5.6223 5.6223 5.7880 5.7880 8.2014 8.2014 8.7249 8.7249 8.9408 8.9408 9.3220 9.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3166 0.5770 ( 4729 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8456 -14.8456 -14.8443 -14.8443 -14.4913 -14.4913 -14.4893 -14.4893 -14.4456 -14.4456 -14.4450 -14.4450 -2.1366 -2.1366 -1.9497 -1.9497 1.7688 1.7688 1.9158 1.9158 3.6065 3.6065 4.2315 4.2315 4.8102 4.8102 4.9962 4.9962 6.2918 6.2918 6.3328 6.3328 8.2936 8.2936 8.9270 8.9270 9.3330 9.3331 9.3587 9.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3166 0.9663 ( 4720 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8313 -14.8313 -14.8295 -14.8295 -14.4771 -14.4771 -14.4745 -14.4745 -14.4254 -14.4254 -14.4249 -14.4249 -2.8206 -2.8206 -2.6168 -2.6168 2.0600 2.0600 2.5021 2.5021 4.4040 4.4040 4.5671 4.5671 5.5800 5.5800 5.7577 5.7577 6.3682 6.3682 6.9093 6.9093 8.8808 8.8808 8.9797 8.9797 9.1632 9.1632 9.4502 9.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3166 1.3556 ( 4694 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8224 -14.8224 -14.8208 -14.8208 -14.4688 -14.4688 -14.4667 -14.4667 -14.4069 -14.4069 -14.4065 -14.4065 -3.1674 -3.1674 -2.9736 -2.9736 1.9301 1.9301 2.3844 2.3844 5.4796 5.4796 5.5756 5.5756 6.3585 6.3585 6.3916 6.3916 6.5997 6.5997 7.0614 7.0614 8.7464 8.7464 8.8927 8.8927 9.2536 9.2536 9.7649 9.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3166-1.3696 ( 4704 PWs) bands (ev): -33.5371 -33.5371 -33.5371 -33.5371 -14.8221 -14.8221 -14.8211 -14.8211 -14.4684 -14.4684 -14.4671 -14.4671 -14.4069 -14.4069 -14.4065 -14.4065 -3.1593 -3.1593 -2.9830 -2.9830 2.0095 2.0095 2.2908 2.2908 5.4686 5.4686 5.5844 5.5844 6.4227 6.4227 6.5563 6.5563 6.6235 6.6235 6.7812 6.7812 8.7593 8.7593 9.0356 9.0356 9.4340 9.4342 9.5674 9.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3166-0.9803 ( 4732 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8308 -14.8308 -14.8300 -14.8300 -14.4764 -14.4764 -14.4753 -14.4753 -14.4255 -14.4255 -14.4249 -14.4249 -2.8039 -2.8039 -2.6360 -2.6360 2.1763 2.1763 2.3792 2.3792 4.4094 4.4094 4.5279 4.5279 5.5823 5.5823 5.7554 5.7554 6.6565 6.6565 6.6923 6.6923 8.8540 8.8540 8.9208 8.9208 9.1794 9.1794 9.4416 9.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3166-0.5910 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8454 -14.8454 -14.8446 -14.8446 -14.4908 -14.4908 -14.4897 -14.4897 -14.4456 -14.4456 -14.4450 -14.4450 -2.1248 -2.1248 -1.9631 -1.9631 1.7631 1.7631 1.9223 1.9223 3.7427 3.7427 4.0535 4.0535 4.8252 4.8252 4.9874 4.9874 6.2542 6.2542 6.3829 6.3829 8.4625 8.4625 8.9543 8.9543 9.1396 9.1396 9.3371 9.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3166-0.2017 ( 4749 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8571 -14.8571 -14.8567 -14.8567 -14.5038 -14.5038 -14.5034 -14.5034 -14.4547 -14.4547 -14.4545 -14.4545 -1.2532 -1.2532 -1.1000 -1.1000 0.6289 0.6289 0.7867 0.7867 3.9534 3.9534 4.2589 4.2589 4.6725 4.6725 4.8696 4.8696 5.5620 5.5620 5.7866 5.7866 8.4615 8.4615 8.5386 8.5386 8.9608 8.9608 9.2901 9.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9755-0.0000 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4741 -14.4741 -14.4735 -14.4735 -0.6061 -0.6061 -0.4623 -0.4623 0.1733 0.1733 0.3209 0.3209 3.2810 3.2810 3.5036 3.5036 4.7910 4.7910 5.1505 5.1505 5.2919 5.2919 5.5358 5.5358 7.8872 7.8872 8.6467 8.6467 9.2240 9.2240 9.5348 9.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9755 0.3893 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8555 -14.8555 -14.8548 -14.8548 -14.4960 -14.4960 -14.4952 -14.4952 -14.4648 -14.4648 -14.4642 -14.4642 -1.3366 -1.3366 -1.1750 -1.1750 0.9428 0.9428 1.0814 1.0814 3.6298 3.6298 3.8770 3.8770 4.2384 4.2384 4.6952 4.6952 5.7683 5.7683 5.9868 5.9868 8.1755 8.1755 8.8260 8.8260 9.1304 9.1304 9.4642 9.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9755 0.7786 ( 4733 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8455 -14.8455 -14.8445 -14.8445 -14.4910 -14.4910 -14.4895 -14.4895 -14.4456 -14.4456 -14.4450 -14.4450 -2.1325 -2.1325 -1.9543 -1.9543 1.7501 1.7501 1.9280 1.9280 3.7792 3.7792 4.0284 4.0284 4.8458 4.8458 4.9813 4.9813 6.1867 6.1867 6.3881 6.3881 8.6901 8.6901 8.8691 8.8691 9.0006 9.0006 9.4286 9.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9755 1.1680 ( 4721 PWs) bands (ev): -33.5331 -33.5331 -33.5331 -33.5331 -14.8351 -14.8351 -14.8341 -14.8341 -14.4818 -14.4818 -14.4803 -14.4803 -14.4304 -14.4304 -14.4298 -14.4298 -2.6348 -2.6348 -2.4608 -2.4608 2.0949 2.0949 2.3797 2.3797 3.9455 3.9455 4.1260 4.1260 5.7994 5.7994 6.0449 6.0449 6.2659 6.2659 6.7380 6.7380 8.0762 8.0762 8.6860 8.6860 9.1846 9.1846 9.4402 9.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9755-1.5573 ( 4732 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8308 -14.8308 -14.8300 -14.8300 -14.4764 -14.4764 -14.4753 -14.4753 -14.4255 -14.4255 -14.4249 -14.4249 -2.8039 -2.8039 -2.6360 -2.6360 2.1763 2.1763 2.3792 2.3792 4.4094 4.4094 4.5279 4.5279 5.5823 5.5823 5.7554 5.7554 6.6565 6.6565 6.6923 6.6923 8.8540 8.8540 8.9208 8.9208 9.1794 9.1794 9.4416 9.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9755-1.1680 ( 4721 PWs) bands (ev): -33.5331 -33.5331 -33.5331 -33.5331 -14.8351 -14.8351 -14.8341 -14.8341 -14.4818 -14.4818 -14.4803 -14.4803 -14.4304 -14.4304 -14.4298 -14.4298 -2.6348 -2.6348 -2.4608 -2.4608 2.0949 2.0949 2.3797 2.3797 3.9455 3.9455 4.1260 4.1260 5.7994 5.7994 6.0449 6.0449 6.2659 6.2659 6.7380 6.7380 8.0762 8.0762 8.6860 8.6860 9.1846 9.1846 9.4402 9.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9755-0.7786 ( 4733 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8455 -14.8455 -14.8445 -14.8445 -14.4910 -14.4910 -14.4895 -14.4895 -14.4456 -14.4456 -14.4450 -14.4450 -2.1325 -2.1325 -1.9543 -1.9543 1.7501 1.7501 1.9280 1.9280 3.7792 3.7792 4.0284 4.0284 4.8458 4.8458 4.9813 4.9813 6.1867 6.1867 6.3881 6.3881 8.6901 8.6901 8.8691 8.8692 9.0006 9.0006 9.4287 9.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9755-0.3893 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8555 -14.8555 -14.8548 -14.8548 -14.4960 -14.4960 -14.4952 -14.4952 -14.4648 -14.4648 -14.4642 -14.4642 -1.3366 -1.3366 -1.1750 -1.1750 0.9428 0.9428 1.0814 1.0814 3.6298 3.6298 3.8770 3.8770 4.2384 4.2384 4.6952 4.6952 5.7683 5.7683 5.9868 5.9868 8.1755 8.1755 8.8260 8.8260 9.1304 9.1304 9.4642 9.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6344-0.1876 ( 4752 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4746 -14.4746 -14.4730 -14.4730 -0.6054 -0.6054 -0.4674 -0.4674 0.1806 0.1806 0.3198 0.3198 3.2996 3.2996 3.5006 3.5006 4.7678 4.7678 4.9232 4.9232 5.4991 5.4991 5.6041 5.6041 7.7417 7.7417 8.8158 8.8158 9.2671 9.2671 9.5553 9.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6344 0.2017 ( 4746 PWs) bands (ev): -33.5264 -33.5264 -33.5264 -33.5264 -14.8596 -14.8596 -14.8589 -14.8589 -14.4967 -14.4967 -14.4963 -14.4963 -14.4744 -14.4744 -14.4731 -14.4731 -0.6057 -0.6057 -0.4653 -0.4653 0.1776 0.1776 0.3203 0.3203 3.2917 3.2917 3.5019 3.5019 4.7740 4.7740 4.9960 4.9960 5.4356 5.4356 5.5776 5.5776 7.8009 7.8009 8.7346 8.7346 9.2682 9.2682 9.5405 9.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6344 0.5910 ( 4736 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8572 -14.8572 -14.8566 -14.8566 -14.5039 -14.5039 -14.5032 -14.5032 -14.4549 -14.4549 -14.4542 -14.4542 -1.2593 -1.2593 -1.0933 -1.0933 0.6274 0.6274 0.7886 0.7886 3.9907 3.9907 4.1937 4.1937 4.6796 4.6796 4.8856 4.8856 5.5435 5.5435 5.8144 5.8144 8.2961 8.2961 8.7293 8.7293 9.0249 9.0249 9.3164 9.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6344 0.9803 ( 4741 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8512 -14.8512 -14.8506 -14.8506 -14.5005 -14.5005 -14.4996 -14.4996 -14.4440 -14.4440 -14.4435 -14.4435 -1.8202 -1.8202 -1.6551 -1.6551 1.2174 1.2174 1.3835 1.3835 3.8047 3.8047 4.0868 4.0868 5.3683 5.3683 5.6393 5.6393 5.7937 5.7937 6.0544 6.0544 7.8038 7.8038 8.5222 8.5222 8.9338 8.9338 9.1511 9.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6344-1.7449 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8454 -14.8454 -14.8446 -14.8446 -14.4908 -14.4908 -14.4897 -14.4897 -14.4456 -14.4456 -14.4450 -14.4450 -2.1248 -2.1248 -1.9631 -1.9631 1.7631 1.7631 1.9223 1.9223 3.7427 3.7427 4.0535 4.0535 4.8252 4.8252 4.9874 4.9874 6.2542 6.2542 6.3829 6.3829 8.4625 8.4625 8.9543 8.9543 9.1396 9.1396 9.3371 9.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6344-1.3556 ( 4733 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8455 -14.8455 -14.8445 -14.8445 -14.4910 -14.4910 -14.4895 -14.4895 -14.4456 -14.4456 -14.4450 -14.4450 -2.1325 -2.1325 -1.9543 -1.9543 1.7501 1.7501 1.9280 1.9280 3.7792 3.7792 4.0284 4.0284 4.8458 4.8458 4.9813 4.9813 6.1867 6.1867 6.3881 6.3881 8.6901 8.6901 8.8691 8.8691 9.0006 9.0006 9.4287 9.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6344-0.9663 ( 4735 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8514 -14.8514 -14.8503 -14.8503 -14.5008 -14.5008 -14.4993 -14.4993 -14.4441 -14.4441 -14.4433 -14.4433 -1.8339 -1.8339 -1.6395 -1.6395 1.2167 1.2167 1.3815 1.3815 3.7375 3.7375 4.1769 4.1769 5.3834 5.3834 5.6203 5.6203 5.7771 5.7771 6.0337 6.0337 7.8856 7.8856 8.5559 8.5559 8.7747 8.7747 9.0859 9.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6344-0.5770 ( 4738 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8573 -14.8573 -14.8564 -14.8564 -14.5041 -14.5041 -14.5030 -14.5030 -14.4551 -14.4551 -14.4540 -14.4540 -1.2657 -1.2657 -1.0872 -1.0872 0.6296 0.6296 0.7905 0.7905 3.9901 3.9901 4.1504 4.1504 4.6581 4.6581 4.9163 4.9163 5.5853 5.5853 5.8526 5.8526 8.0787 8.0787 8.8719 8.8719 9.1413 9.1413 9.3375 9.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2933-0.3753 ( 4744 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8562 -14.8562 -14.5044 -14.5044 -14.5027 -14.5027 -14.4553 -14.4553 -14.4538 -14.4538 -1.2672 -1.2672 -1.0875 -1.0875 0.6385 0.6385 0.7903 0.7903 3.8880 3.8880 4.2083 4.2083 4.6106 4.6106 4.9455 4.9455 5.6757 5.6757 5.9389 5.9389 7.7994 7.7994 8.8309 8.8309 9.1651 9.1651 9.4476 9.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2933 0.0140 ( 4752 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8558 -14.8558 -14.8545 -14.8545 -14.4964 -14.4964 -14.4948 -14.4948 -14.4652 -14.4652 -14.4638 -14.4638 -1.3533 -1.3533 -1.1561 -1.1561 0.9390 0.9390 1.0852 1.0852 3.6780 3.6780 3.8787 3.8787 4.0390 4.0390 4.8918 4.8918 5.7296 5.7296 6.0234 6.0234 8.0182 8.0182 8.7355 8.7355 9.1666 9.1666 9.8044 9.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2933 0.4033 ( 4757 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8574 -14.8574 -14.8565 -14.8565 -14.5042 -14.5042 -14.5030 -14.5030 -14.4551 -14.4551 -14.4541 -14.4541 -1.2549 -1.2549 -1.1001 -1.1001 0.6380 0.6380 0.7862 0.7862 3.8779 3.8779 4.2895 4.2895 4.6009 4.6009 4.9269 4.9269 5.6624 5.6624 5.8495 5.8495 7.9700 7.9700 8.7682 8.7682 9.0846 9.0847 9.3799 9.3800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2933 0.7927 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8588 -14.8588 -14.8584 -14.8584 -14.5093 -14.5093 -14.5087 -14.5087 -14.4474 -14.4474 -14.4468 -14.4468 -1.1568 -1.1568 -1.0042 -1.0042 0.3464 0.3464 0.5217 0.5217 4.1573 4.1573 4.4485 4.4485 5.2175 5.2175 5.4130 5.4130 5.4946 5.4946 5.6142 5.6142 7.6687 7.6687 8.3072 8.3072 8.7096 8.7096 9.1294 9.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3465 0.3465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2933-1.9326 ( 4749 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8571 -14.8571 -14.8567 -14.8567 -14.5038 -14.5038 -14.5034 -14.5034 -14.4547 -14.4547 -14.4545 -14.4545 -1.2532 -1.2532 -1.1000 -1.1000 0.6289 0.6289 0.7867 0.7867 3.9534 3.9534 4.2589 4.2589 4.6725 4.6725 4.8696 4.8696 5.5620 5.5620 5.7866 5.7866 8.4615 8.4615 8.5386 8.5386 8.9607 8.9608 9.2901 9.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2933-1.5432 ( 4740 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8555 -14.8555 -14.8548 -14.8548 -14.4960 -14.4960 -14.4952 -14.4952 -14.4648 -14.4648 -14.4642 -14.4642 -1.3366 -1.3366 -1.1750 -1.1750 0.9428 0.9428 1.0814 1.0814 3.6298 3.6298 3.8770 3.8770 4.2384 4.2384 4.6952 4.6952 5.7683 5.7683 5.9868 5.9868 8.1755 8.1755 8.8260 8.8260 9.1304 9.1304 9.4642 9.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2933-1.1539 ( 4738 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8573 -14.8573 -14.8564 -14.8564 -14.5041 -14.5041 -14.5030 -14.5030 -14.4551 -14.4551 -14.4540 -14.4540 -1.2657 -1.2657 -1.0872 -1.0872 0.6296 0.6296 0.7905 0.7905 3.9901 3.9901 4.1504 4.1504 4.6581 4.6581 4.9163 4.9163 5.5853 5.5853 5.8526 5.8526 8.0787 8.0787 8.8719 8.8719 9.1413 9.1413 9.3375 9.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2933-0.7646 ( 4725 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8591 -14.8591 -14.8580 -14.8580 -14.5098 -14.5098 -14.5082 -14.5082 -14.4478 -14.4478 -14.4464 -14.4464 -1.1525 -1.1525 -1.0157 -1.0157 0.3686 0.3686 0.5185 0.5185 4.1618 4.1618 4.2497 4.2497 5.2610 5.2610 5.4399 5.4399 5.5929 5.5929 5.7991 5.7991 7.6693 7.6693 8.1091 8.1091 8.3174 8.3174 9.2230 9.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3364 0.3364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2695 0.7506 ( 4748 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8592 -14.8592 -14.8580 -14.8580 -14.5099 -14.5099 -14.5082 -14.5082 -14.4479 -14.4479 -14.4464 -14.4464 -1.1515 -1.1515 -1.0181 -1.0181 0.3733 0.3733 0.5177 0.5177 4.1675 4.1675 4.2121 4.2121 5.2737 5.2737 5.4251 5.4251 5.5969 5.5969 5.8699 5.8699 7.6747 7.6747 7.9992 7.9992 8.3178 8.3178 9.2415 9.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2550 0.2550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2695 1.1399 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5043 -14.5043 -14.5028 -14.5028 -14.4552 -14.4552 -14.4538 -14.4538 -1.2688 -1.2688 -1.0850 -1.0850 0.6342 0.6342 0.7912 0.7912 3.9377 3.9377 4.1671 4.1671 4.6325 4.6325 4.9357 4.9357 5.6454 5.6454 5.9001 5.9001 7.8990 7.8990 8.8768 8.8768 9.2051 9.2052 9.3714 9.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2695 1.5292 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8557 -14.8557 -14.8546 -14.8546 -14.4962 -14.4962 -14.4950 -14.4950 -14.4650 -14.4650 -14.4639 -14.4639 -1.3454 -1.3454 -1.1651 -1.1651 0.9408 0.9408 1.0833 1.0833 3.6507 3.6507 3.8776 3.8776 4.1305 4.1305 4.8044 4.8044 5.7471 5.7471 6.0077 6.0077 8.0928 8.0928 8.7624 8.7624 9.1681 9.1681 9.6459 9.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2695 1.9185 ( 4760 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8572 -14.8572 -14.8566 -14.8566 -14.5040 -14.5040 -14.5032 -14.5032 -14.4549 -14.4549 -14.4543 -14.4543 -1.2512 -1.2512 -1.1029 -1.1029 0.6333 0.6333 0.7856 0.7856 3.9107 3.9107 4.2956 4.2956 4.6313 4.6313 4.8940 4.8940 5.6223 5.6223 5.7880 5.7880 8.2014 8.2014 8.7249 8.7249 8.9408 8.9408 9.3220 9.3220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2695-0.8067 ( 4732 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8586 -14.8586 -14.8586 -14.8586 -14.5091 -14.5091 -14.5090 -14.5090 -14.4471 -14.4471 -14.4471 -14.4471 -1.1577 -1.1577 -1.0018 -1.0018 0.3419 0.3419 0.5223 0.5223 4.1572 4.1572 4.5041 4.5041 5.2102 5.2102 5.3328 5.3328 5.5036 5.5036 5.6098 5.6098 7.6680 7.6680 8.3251 8.3251 8.8213 8.8214 9.1773 9.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3588 0.3588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6107 0.5629 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8575 -14.8575 -14.8563 -14.8563 -14.5043 -14.5043 -14.5028 -14.5028 -14.4552 -14.4552 -14.4538 -14.4538 -1.2688 -1.2688 -1.0850 -1.0850 0.6342 0.6342 0.7912 0.7912 3.9377 3.9377 4.1671 4.1671 4.6325 4.6325 4.9357 4.9357 5.6454 5.6454 5.9001 5.9001 7.8990 7.8990 8.8768 8.8768 9.2051 9.2052 9.3715 9.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6107 0.9523 ( 4732 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8517 -14.8517 -14.8501 -14.8501 -14.5012 -14.5012 -14.4989 -14.4989 -14.4443 -14.4443 -14.4431 -14.4431 -1.8480 -1.8480 -1.6234 -1.6234 1.2200 1.2200 1.3808 1.3808 3.6115 3.6115 4.3226 4.3226 5.4060 5.4060 5.5926 5.5926 5.8160 5.8160 6.0172 6.0172 7.9745 7.9745 8.3425 8.3425 8.5696 8.5696 9.2079 9.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6107 1.3416 ( 4727 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8458 -14.8458 -14.8441 -14.8441 -14.4915 -14.4915 -14.4890 -14.4890 -14.4457 -14.4457 -14.4449 -14.4449 -2.1519 -2.1519 -1.9317 -1.9317 1.7372 1.7372 1.9299 1.9299 3.6563 3.6563 4.2066 4.2066 4.8707 4.8707 4.9782 4.9782 6.1040 6.1040 6.3647 6.3647 8.6993 8.6993 8.9175 8.9175 8.9499 8.9499 9.5289 9.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6107 1.7309 ( 4729 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8456 -14.8456 -14.8443 -14.8443 -14.4913 -14.4913 -14.4893 -14.4893 -14.4456 -14.4456 -14.4450 -14.4450 -2.1366 -2.1366 -1.9497 -1.9497 1.7688 1.7688 1.9158 1.9158 3.6065 3.6065 4.2315 4.2315 4.8102 4.8102 4.9962 4.9962 6.2918 6.2918 6.3328 6.3328 8.2936 8.2936 8.9270 8.9270 9.3330 9.3331 9.3587 9.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6107-0.9943 ( 4755 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8513 -14.8513 -14.8506 -14.8506 -14.5006 -14.5006 -14.4996 -14.4996 -14.4440 -14.4440 -14.4436 -14.4436 -1.8170 -1.8170 -1.6589 -1.6589 1.2217 1.2217 1.3860 1.3860 3.7015 3.7015 4.1773 4.1773 5.3658 5.3658 5.6424 5.6424 5.8387 5.8387 6.0902 6.0902 7.7139 7.7139 8.4008 8.4008 8.8737 8.8737 9.2895 9.2897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6107-0.6050 ( 4749 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8571 -14.8571 -14.8567 -14.8567 -14.5038 -14.5038 -14.5034 -14.5034 -14.4547 -14.4547 -14.4545 -14.4545 -1.2532 -1.2532 -1.1000 -1.1000 0.6289 0.6289 0.7867 0.7867 3.9534 3.9534 4.2589 4.2589 4.6725 4.6725 4.8696 4.8696 5.5620 5.5620 5.7866 5.7866 8.4615 8.4615 8.5386 8.5386 8.9608 8.9608 9.2901 9.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6107-0.2157 ( 4757 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4743 -14.4743 -14.4734 -14.4734 -0.6060 -0.6060 -0.4632 -0.4632 0.1746 0.1746 0.3208 0.3208 3.2840 3.2840 3.5032 3.5032 4.7853 4.7853 5.0886 5.0886 5.3509 5.3509 5.5484 5.5484 7.8620 7.8620 8.6656 8.6656 9.2619 9.2619 9.5130 9.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6107 0.1736 ( 4764 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8597 -14.8597 -14.8589 -14.8589 -14.4968 -14.4968 -14.4963 -14.4963 -14.4747 -14.4747 -14.4730 -14.4730 -0.6053 -0.6053 -0.4683 -0.4683 0.1819 0.1819 0.3196 0.3196 3.3029 3.3029 3.4999 3.4999 4.7677 4.7677 4.8941 4.8941 5.5233 5.5233 5.6138 5.6138 7.7181 7.7181 8.8423 8.8423 9.3251 9.3251 9.4931 9.4931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9518 0.3753 ( 4735 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8557 -14.8557 -14.8546 -14.8546 -14.4962 -14.4962 -14.4950 -14.4950 -14.4650 -14.4650 -14.4639 -14.4639 -1.3454 -1.3454 -1.1651 -1.1651 0.9408 0.9408 1.0833 1.0833 3.6507 3.6507 3.8776 3.8776 4.1305 4.1305 4.8044 4.8044 5.7471 5.7471 6.0077 6.0077 8.0928 8.0928 8.7624 8.7624 9.1681 9.1681 9.6459 9.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9518 0.7646 ( 4727 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8458 -14.8458 -14.8441 -14.8441 -14.4915 -14.4915 -14.4890 -14.4890 -14.4457 -14.4457 -14.4449 -14.4449 -2.1519 -2.1519 -1.9317 -1.9317 1.7372 1.7372 1.9299 1.9299 3.6563 3.6563 4.2066 4.2066 4.8707 4.8707 4.9782 4.9782 6.1040 6.1040 6.3647 6.3647 8.6993 8.6993 8.9175 8.9175 8.9499 8.9499 9.5289 9.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9518 1.1539 ( 4718 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8357 -14.8357 -14.8336 -14.8336 -14.4826 -14.4826 -14.4795 -14.4795 -14.4303 -14.4303 -14.4298 -14.4298 -2.6589 -2.6589 -2.4327 -2.4327 1.9872 1.9872 2.4794 2.4794 3.9320 3.9320 4.2166 4.2166 5.8037 5.8037 6.0396 6.0396 6.0530 6.0530 6.8046 6.8046 8.1577 8.1577 8.6984 8.6984 9.2917 9.2917 9.3753 9.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9518 1.5432 ( 4720 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8313 -14.8313 -14.8295 -14.8295 -14.4771 -14.4771 -14.4745 -14.4745 -14.4254 -14.4254 -14.4249 -14.4249 -2.8206 -2.8206 -2.6168 -2.6168 2.0600 2.0600 2.5021 2.5021 4.4040 4.4040 4.5671 4.5671 5.5800 5.5800 5.7577 5.7577 6.3682 6.3682 6.9093 6.9093 8.8808 8.8808 8.9797 8.9797 9.1632 9.1632 9.4502 9.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9518-1.1820 ( 4736 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8353 -14.8353 -14.8341 -14.8341 -14.4820 -14.4820 -14.4802 -14.4802 -14.4304 -14.4304 -14.4298 -14.4298 -2.6358 -2.6358 -2.4597 -2.4597 2.1381 2.1381 2.3281 2.3281 3.8872 3.8872 4.1933 4.1933 5.8074 5.8074 6.0336 6.0336 6.4433 6.4433 6.5639 6.5639 8.0700 8.0700 8.7279 8.7279 9.1096 9.1096 9.6304 9.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9518-0.7927 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8454 -14.8454 -14.8446 -14.8446 -14.4908 -14.4908 -14.4897 -14.4897 -14.4456 -14.4456 -14.4450 -14.4450 -2.1248 -2.1248 -1.9631 -1.9631 1.7631 1.7631 1.9223 1.9223 3.7427 3.7427 4.0535 4.0535 4.8252 4.8252 4.9874 4.9874 6.2542 6.2542 6.3829 6.3829 8.4625 8.4625 8.9543 8.9543 9.1396 9.1396 9.3371 9.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9518-0.4033 ( 4734 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8554 -14.8554 -14.8549 -14.8549 -14.4959 -14.4959 -14.4952 -14.4952 -14.4646 -14.4646 -14.4644 -14.4644 -1.3327 -1.3327 -1.1794 -1.1794 0.9436 0.9436 1.0806 1.0806 3.6223 3.6223 3.8768 3.8768 4.2983 4.2983 4.6340 4.6340 5.7788 5.7788 5.9759 5.9759 8.2140 8.2140 8.8568 8.8568 9.1399 9.1399 9.3477 9.3477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9518-0.0140 ( 4757 PWs) bands (ev): -33.5265 -33.5265 -33.5264 -33.5264 -14.8595 -14.8595 -14.8590 -14.8590 -14.4967 -14.4967 -14.4964 -14.4964 -14.4743 -14.4743 -14.4734 -14.4734 -0.6060 -0.6060 -0.4632 -0.4632 0.1746 0.1746 0.3208 0.3208 3.2840 3.2840 3.5032 3.5032 4.7853 4.7853 5.0886 5.0886 5.3509 5.3509 5.5484 5.5484 7.8620 7.8620 8.6656 8.6656 9.2619 9.2619 9.5130 9.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2929 0.1876 ( 4760 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8572 -14.8572 -14.8566 -14.8566 -14.5040 -14.5040 -14.5032 -14.5032 -14.4549 -14.4549 -14.4543 -14.4543 -1.2512 -1.2512 -1.1029 -1.1029 0.6333 0.6333 0.7856 0.7856 3.9107 3.9107 4.2956 4.2956 4.6313 4.6313 4.8940 4.8940 5.6223 5.6223 5.7880 5.7880 8.2014 8.2014 8.7249 8.7249 8.9408 8.9408 9.3220 9.3220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2929 0.5770 ( 4729 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8456 -14.8456 -14.8443 -14.8443 -14.4913 -14.4913 -14.4893 -14.4893 -14.4456 -14.4456 -14.4450 -14.4450 -2.1366 -2.1366 -1.9497 -1.9497 1.7688 1.7688 1.9157 1.9157 3.6065 3.6065 4.2315 4.2315 4.8102 4.8102 4.9962 4.9962 6.2918 6.2918 6.3328 6.3328 8.2936 8.2936 8.9270 8.9270 9.3330 9.3331 9.3587 9.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2929 0.9663 ( 4720 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8313 -14.8313 -14.8295 -14.8295 -14.4771 -14.4771 -14.4745 -14.4745 -14.4254 -14.4254 -14.4249 -14.4249 -2.8206 -2.8206 -2.6168 -2.6168 2.0600 2.0600 2.5021 2.5021 4.4040 4.4040 4.5671 4.5671 5.5800 5.5800 5.7577 5.7577 6.3682 6.3682 6.9093 6.9093 8.8808 8.8808 8.9797 8.9797 9.1632 9.1632 9.4502 9.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2929 1.3556 ( 4694 PWs) bands (ev): -33.5371 -33.5371 -33.5370 -33.5370 -14.8224 -14.8224 -14.8208 -14.8208 -14.4688 -14.4688 -14.4667 -14.4667 -14.4069 -14.4069 -14.4065 -14.4065 -3.1674 -3.1674 -2.9736 -2.9736 1.9301 1.9301 2.3844 2.3844 5.4796 5.4796 5.5756 5.5756 6.3585 6.3585 6.3916 6.3916 6.5997 6.5997 7.0614 7.0614 8.7464 8.7464 8.8927 8.8927 9.2536 9.2536 9.7650 9.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2929-1.3696 ( 4704 PWs) bands (ev): -33.5371 -33.5371 -33.5371 -33.5371 -14.8221 -14.8221 -14.8211 -14.8211 -14.4684 -14.4684 -14.4671 -14.4671 -14.4069 -14.4069 -14.4065 -14.4065 -3.1593 -3.1593 -2.9830 -2.9830 2.0095 2.0095 2.2908 2.2908 5.4686 5.4686 5.5844 5.5844 6.4227 6.4227 6.5563 6.5563 6.6235 6.6235 6.7812 6.7812 8.7593 8.7593 9.0356 9.0356 9.4340 9.4340 9.5674 9.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2929-0.9803 ( 4732 PWs) bands (ev): -33.5343 -33.5343 -33.5343 -33.5343 -14.8308 -14.8308 -14.8300 -14.8300 -14.4764 -14.4764 -14.4753 -14.4753 -14.4255 -14.4255 -14.4249 -14.4249 -2.8039 -2.8039 -2.6360 -2.6360 2.1763 2.1763 2.3792 2.3792 4.4094 4.4094 4.5279 4.5279 5.5823 5.5823 5.7554 5.7554 6.6565 6.6565 6.6923 6.6923 8.8540 8.8540 8.9208 8.9208 9.1794 9.1794 9.4416 9.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2929-0.5910 ( 4731 PWs) bands (ev): -33.5304 -33.5304 -33.5303 -33.5303 -14.8454 -14.8454 -14.8446 -14.8446 -14.4908 -14.4908 -14.4897 -14.4897 -14.4456 -14.4456 -14.4450 -14.4450 -2.1248 -2.1248 -1.9631 -1.9631 1.7631 1.7631 1.9223 1.9223 3.7427 3.7427 4.0535 4.0535 4.8252 4.8252 4.9874 4.9874 6.2542 6.2542 6.3829 6.3829 8.4625 8.4625 8.9543 8.9543 9.1396 9.1396 9.3371 9.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2929-0.2017 ( 4749 PWs) bands (ev): -33.5276 -33.5276 -33.5276 -33.5276 -14.8571 -14.8571 -14.8567 -14.8567 -14.5038 -14.5038 -14.5034 -14.5034 -14.4547 -14.4547 -14.4545 -14.4545 -1.2532 -1.2532 -1.1000 -1.1000 0.6289 0.6289 0.7867 0.7867 3.9534 3.9534 4.2589 4.2589 4.6725 4.6725 4.8696 4.8696 5.5620 5.5620 5.7866 5.7866 8.4615 8.4615 8.5386 8.5386 8.9608 8.9608 9.2901 9.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0949 1.5012 ( 4732 PWs) bands (ev): -33.5276 -33.5276 -33.5275 -33.5275 -14.8586 -14.8586 -14.8586 -14.8586 -14.5091 -14.5091 -14.5090 -14.5090 -14.4471 -14.4471 -14.4471 -14.4471 -1.1577 -1.1577 -1.0018 -1.0018 0.3419 0.3419 0.5223 0.5223 4.1572 4.1572 4.5041 4.5041 5.2102 5.2102 5.3328 5.3328 5.5036 5.5036 5.6098 5.6098 7.6680 7.6680 8.3251 8.3251 8.8213 8.8213 9.1773 9.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3588 0.3588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0949 1.8905 ( 4755 PWs) bands (ev): -33.5292 -33.5292 -33.5292 -33.5292 -14.8513 -14.8513 -14.8506 -14.8506 -14.5006 -14.5006 -14.4996 -14.4996 -14.4440 -14.4440 -14.4436 -14.4436 -1.8170 -1.8170 -1.6589 -1.6589 1.2217 1.2217 1.3860 1.3860 3.7015 3.7015 4.1773 4.1773 5.3658 5.3658 5.6424 5.6424 5.8387 5.8387 6.0902 6.0902 7.7139 7.7139 8.4008 8.4008 8.8737 8.8737 9.2896 9.2900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0949 2.2798 ( 4736 PWs) bands (ev): -33.5332 -33.5332 -33.5331 -33.5331 -14.8353 -14.8353 -14.8341 -14.8341 -14.4820 -14.4820 -14.4802 -14.4802 -14.4304 -14.4304 -14.4298 -14.4298 -2.6358 -2.6358 -2.4597 -2.4597 2.1381 2.1381 2.3281 2.3281 3.8872 3.8872 4.1933 4.1933 5.8074 5.8074 6.0336 6.0336 6.4433 6.4433 6.5639 6.5639 8.0700 8.0700 8.7279 8.7279 9.1096 9.1096 9.6300 9.6303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0949 2.6691 ( 4704 PWs) bands (ev): -33.5371 -33.5371 -33.5371 -33.5371 -14.8221 -14.8221 -14.8211 -14.8211 -14.4684 -14.4684 -14.4671 -14.4671 -14.4069 -14.4069 -14.4065 -14.4065 -3.1593 -3.1593 -2.9830 -2.9830 2.0095 2.0095 2.2908 2.2908 5.4686 5.4686 5.5844 5.5844 6.4227 6.4227 6.5563 6.5563 6.6235 6.6235 6.7812 6.7812 8.7593 8.7593 9.0356 9.0356 9.4340 9.4343 9.5675 9.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0949-0.0561 ( 4698 PWs) bands (ev): -33.5387 -33.5387 -33.5387 -33.5387 -14.8174 -14.8174 -14.8168 -14.8168 -14.4640 -14.4640 -14.4633 -14.4633 -14.3947 -14.3947 -14.3944 -14.3944 -3.3359 -3.3359 -3.1634 -3.1634 1.9196 1.9196 2.1424 2.1424 6.5844 6.5844 6.6377 6.6377 6.8044 6.8044 6.8167 6.8167 6.8301 6.8301 6.8428 6.8428 8.8263 8.8263 9.1992 9.1992 9.2182 9.2182 9.5221 9.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.6601 ev ! total energy = -195.97386780 Ry Harris-Foulkes estimate = -195.97386780 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.97079794 Ry hartree contribution = 39.73015988 Ry xc contribution = -48.83317718 Ry ewald contribution = -129.89995452 Ry smearing contrib. (-TS) = -0.00009804 Ry convergence has been achieved in 10 iterations Writing output data file CaSi2.save init_run : 40.04s CPU 40.64s WALL ( 1 calls) electrons : 1240.25s CPU 1256.46s WALL ( 1 calls) Called by init_run: wfcinit : 39.59s CPU 39.96s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 1060.06s CPU 1075.23s WALL ( 11 calls) sum_band : 178.67s CPU 179.33s WALL ( 11 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.21s CPU 0.22s WALL ( 11 calls) newd : 1.12s CPU 1.14s WALL ( 11 calls) mix_rho : 0.09s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.17s CPU 1.24s WALL ( 5980 calls) cegterg : 1038.25s CPU 1043.38s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 17.73s CPU 17.73s WALL ( 2860 calls) addusdens : 0.66s CPU 0.67s WALL ( 11 calls) Called by *egterg: h_psi : 938.84s CPU 943.25s WALL ( 17793 calls) s_psi : 17.15s CPU 16.95s WALL ( 17793 calls) g_psi : 0.44s CPU 0.47s WALL ( 14673 calls) cdiaghg : 90.61s CPU 91.26s WALL ( 17273 calls) cegterg:over : 10.10s CPU 10.16s WALL ( 14673 calls) cegterg:upda : 9.52s CPU 9.92s WALL ( 14673 calls) cegterg:last : 2.92s CPU 2.98s WALL ( 3231 calls) cdiaghg:chol : 5.61s CPU 5.46s WALL ( 17273 calls) cdiaghg:inve : 3.05s CPU 2.93s WALL ( 17273 calls) cdiaghg:para : 5.24s CPU 5.30s WALL ( 34546 calls) Called by h_psi: h_psi:vloc : 901.07s CPU 905.04s WALL ( 17793 calls) h_psi:vnl : 37.34s CPU 37.73s WALL ( 17793 calls) add_vuspsi : 19.68s CPU 20.15s WALL ( 17793 calls) General routines calbec : 22.72s CPU 22.69s WALL ( 20653 calls) fft : 0.43s CPU 0.38s WALL ( 335 calls) ffts : 0.05s CPU 0.07s WALL ( 88 calls) fftw : 970.22s CPU 974.00s WALL ( 1904268 calls) interpolate : 0.19s CPU 0.18s WALL ( 88 calls) Parallel routines fft_scatter : 157.82s CPU 157.53s WALL ( 1904691 calls) PWSCF : 21m32.49s CPU 22m 8.42s WALL This run was terminated on: 16:50:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=