Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:48:44 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 44 36 11 887 646 116 Max 45 37 12 889 664 119 Sum 1607 1311 413 31965 23651 4217 bravais-lattice index = 14 lattice parameter (alat) = 12.2458 a.u. unit-cell volume = 495.2121 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.245816 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.834964 celldm(5)= 0.834964 celldm(6)= 0.834964 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.834964 0.550304 0.000000 ) a(3) = ( 0.834964 0.250405 0.490033 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.517277 -0.928571 ) b(2) = ( 0.000000 1.817176 -0.928571 ) b(3) = ( 0.000000 0.000000 2.040680 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Br 7.00 79.90400 Br( 1.00) Ni 10.00 58.69340 Ni( 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 0.2550850), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5101699), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7652549), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.0203399), wk = 0.0019531 k( 6) = ( 0.0000000 0.2271470 -0.1160714), wk = 0.0039062 k( 7) = ( 0.0000000 0.2271470 0.1390136), wk = 0.0039062 k( 8) = ( 0.0000000 0.2271470 0.3940986), wk = 0.0039062 k( 9) = ( 0.0000000 0.2271470 0.6491835), wk = 0.0039062 k( 10) = ( 0.0000000 0.2271470 -1.1364113), wk = 0.0039062 k( 11) = ( 0.0000000 0.2271470 -0.8813263), wk = 0.0039062 k( 12) = ( 0.0000000 0.2271470 -0.6262413), wk = 0.0039062 k( 13) = ( 0.0000000 0.2271470 -0.3711563), wk = 0.0039062 k( 14) = ( 0.0000000 0.4542941 -0.2321427), wk = 0.0039062 k( 15) = ( 0.0000000 0.4542941 0.0229422), wk = 0.0039062 k( 16) = ( 0.0000000 0.4542941 0.2780272), wk = 0.0039062 k( 17) = ( 0.0000000 0.4542941 0.5331122), wk = 0.0039062 k( 18) = ( 0.0000000 0.4542941 -1.2524826), wk = 0.0039062 k( 19) = ( 0.0000000 0.4542941 -0.9973977), wk = 0.0039062 k( 20) = ( 0.0000000 0.4542941 -0.7423127), wk = 0.0039062 k( 21) = ( 0.0000000 0.4542941 -0.4872277), wk = 0.0039062 k( 22) = ( 0.0000000 0.6814411 -0.3482141), wk = 0.0039062 k( 23) = ( 0.0000000 0.6814411 -0.0931291), wk = 0.0039062 k( 24) = ( 0.0000000 0.6814411 0.1619558), wk = 0.0039062 k( 25) = ( 0.0000000 0.6814411 0.4170408), wk = 0.0039062 k( 26) = ( 0.0000000 0.6814411 -1.3685540), wk = 0.0039062 k( 27) = ( 0.0000000 0.6814411 -1.1134690), wk = 0.0039062 k( 28) = ( 0.0000000 0.6814411 -0.8583841), wk = 0.0039062 k( 29) = ( 0.0000000 0.6814411 -0.6032991), wk = 0.0039062 k( 30) = ( 0.0000000 -0.9085882 0.4642855), wk = 0.0019531 k( 31) = ( 0.0000000 -0.9085882 0.7193705), wk = 0.0039062 k( 32) = ( 0.0000000 -0.9085882 0.9744554), wk = 0.0039062 k( 33) = ( 0.0000000 -0.9085882 1.2295404), wk = 0.0039062 k( 34) = ( 0.0000000 -0.9085882 -0.5560544), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1896596 -0.1160714), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1896596 0.1390136), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1896596 0.3940986), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1896596 0.6491835), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1896596 -1.1364113), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1896596 -0.8813263), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1896596 -0.6262413), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1896596 -0.3711563), wk = 0.0039062 k( 43) = ( 0.1250000 0.0374874 -0.2321427), wk = 0.0039062 k( 44) = ( 0.1250000 0.0374874 0.0229422), wk = 0.0039062 k( 45) = ( 0.1250000 0.0374874 0.2780272), wk = 0.0039062 k( 46) = ( 0.1250000 0.0374874 0.5331122), wk = 0.0039062 k( 47) = ( 0.1250000 0.0374874 -1.2524826), wk = 0.0039062 k( 48) = ( 0.1250000 0.0374874 -0.9973977), wk = 0.0039062 k( 49) = ( 0.1250000 0.0374874 -0.7423127), wk = 0.0039062 k( 50) = ( 0.1250000 0.0374874 -0.4872277), wk = 0.0039062 k( 51) = ( 0.1250000 0.2646344 -0.3482141), wk = 0.0039062 k( 52) = ( 0.1250000 0.2646344 -0.0931291), wk = 0.0039062 k( 53) = ( 0.1250000 0.2646344 0.1619558), wk = 0.0039062 k( 54) = ( 0.1250000 0.2646344 0.4170408), wk = 0.0039062 k( 55) = ( 0.1250000 0.2646344 -1.3685540), wk = 0.0039062 k( 56) = ( 0.1250000 0.2646344 -1.1134690), wk = 0.0039062 k( 57) = ( 0.1250000 0.2646344 -0.8583841), wk = 0.0039062 k( 58) = ( 0.1250000 0.2646344 -0.6032991), wk = 0.0039062 k( 59) = ( 0.1250000 0.4917815 -0.4642855), wk = 0.0039062 k( 60) = ( 0.1250000 0.4917815 -0.2092005), wk = 0.0039062 k( 61) = ( 0.1250000 0.4917815 0.0458845), wk = 0.0039062 k( 62) = ( 0.1250000 0.4917815 0.3009694), wk = 0.0039062 k( 63) = ( 0.1250000 0.4917815 -1.4846254), wk = 0.0039062 k( 64) = ( 0.1250000 0.4917815 -1.2295404), wk = 0.0039062 k( 65) = ( 0.1250000 0.4917815 -0.9744554), wk = 0.0039062 k( 66) = ( 0.1250000 0.4917815 -0.7193705), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0982478 0.3482141), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0982478 0.6032991), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0982478 0.8583841), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0982478 1.1134690), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0982478 -0.6721258), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0982478 -0.4170408), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0982478 -0.1619558), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0982478 0.0931291), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8711008 0.2321427), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8711008 0.4872277), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8711008 0.7423127), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8711008 0.9973977), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8711008 -0.7881971), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8711008 -0.5331122), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8711008 -0.2780272), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8711008 -0.0229422), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6439537 0.1160714), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6439537 0.3711563), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6439537 0.6262413), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6439537 0.8813263), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6439537 -0.9042685), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6439537 -0.6491835), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6439537 -0.3940986), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6439537 -0.1390136), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4168067 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4168067 0.2550850), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4168067 0.5101699), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4168067 0.7652549), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4168067 -1.0203399), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4168067 -0.7652549), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4168067 -0.5101699), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4168067 -0.2550850), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3793193 -0.2321427), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3793193 0.0229422), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3793193 0.2780272), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3793193 0.5331122), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3793193 -1.2524826), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3793193 -0.9973977), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3793193 -0.7423127), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3793193 -0.4872277), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1521722 -0.3482141), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1521722 -0.0931291), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1521722 0.1619558), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1521722 0.4170408), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1521722 -1.3685540), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1521722 -1.1134690), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1521722 -0.8583841), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1521722 -0.6032991), wk = 0.0039062 k( 115) = ( 0.2500000 0.0749748 -0.4642855), wk = 0.0039062 k( 116) = ( 0.2500000 0.0749748 -0.2092005), wk = 0.0039062 k( 117) = ( 0.2500000 0.0749748 0.0458845), wk = 0.0039062 k( 118) = ( 0.2500000 0.0749748 0.3009694), wk = 0.0039062 k( 119) = ( 0.2500000 0.0749748 -1.4846254), wk = 0.0039062 k( 120) = ( 0.2500000 0.0749748 -1.2295404), wk = 0.0039062 k( 121) = ( 0.2500000 0.0749748 -0.9744554), wk = 0.0039062 k( 122) = ( 0.2500000 0.0749748 -0.7193705), wk = 0.0039062 k( 123) = ( 0.2500000 0.3021218 -0.5803569), wk = 0.0039062 k( 124) = ( 0.2500000 0.3021218 -0.3252719), wk = 0.0039062 k( 125) = ( 0.2500000 0.3021218 -0.0701869), wk = 0.0039062 k( 126) = ( 0.2500000 0.3021218 0.1848981), wk = 0.0039062 k( 127) = ( 0.2500000 0.3021218 -1.6006967), wk = 0.0039062 k( 128) = ( 0.2500000 0.3021218 -1.3456118), wk = 0.0039062 k( 129) = ( 0.2500000 0.3021218 -1.0905268), wk = 0.0039062 k( 130) = ( 0.2500000 0.3021218 -0.8354418), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2879074 0.2321427), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2879074 0.4872277), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2879074 0.7423127), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2879074 0.9973977), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2879074 -0.7881971), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2879074 -0.5331122), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2879074 -0.2780272), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2879074 -0.0229422), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0607604 0.1160714), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0607604 0.3711563), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0607604 0.6262413), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0607604 0.8813263), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0607604 -0.9042685), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0607604 -0.6491835), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0607604 -0.3940986), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0607604 -0.1390136), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8336134 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8336134 0.2550850), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8336134 0.5101699), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8336134 0.7652549), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8336134 -1.0203399), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8336134 -0.7652549), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8336134 -0.5101699), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8336134 -0.2550850), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6064663 -0.1160714), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6064663 0.1390136), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6064663 0.3940986), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6064663 0.6491835), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6064663 -1.1364113), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6064663 -0.8813263), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6064663 -0.6262413), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6064663 -0.3711563), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5689789 -0.3482141), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5689789 -0.0931291), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5689789 0.1619558), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5689789 0.4170408), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5689789 -1.3685540), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5689789 -1.1134690), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5689789 -0.8583841), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5689789 -0.6032991), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3418319 -0.4642855), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3418319 -0.2092005), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3418319 0.0458845), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3418319 0.3009694), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3418319 -1.4846254), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3418319 -1.2295404), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3418319 -0.9744554), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3418319 -0.7193705), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1146848 -0.5803569), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1146848 -0.3252719), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1146848 -0.0701869), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1146848 0.1848981), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1146848 -1.6006967), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1146848 -1.3456118), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1146848 -1.0905268), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1146848 -0.8354418), wk = 0.0039062 k( 187) = ( 0.3750000 0.1124622 -0.6964282), wk = 0.0039062 k( 188) = ( 0.3750000 0.1124622 -0.4413433), wk = 0.0039062 k( 189) = ( 0.3750000 0.1124622 -0.1862583), wk = 0.0039062 k( 190) = ( 0.3750000 0.1124622 0.0688267), wk = 0.0039062 k( 191) = ( 0.3750000 0.1124622 -1.7167681), wk = 0.0039062 k( 192) = ( 0.3750000 0.1124622 -1.4616831), wk = 0.0039062 k( 193) = ( 0.3750000 0.1124622 -1.2065982), wk = 0.0039062 k( 194) = ( 0.3750000 0.1124622 -0.9515132), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4775671 0.1160714), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4775671 0.3711563), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4775671 0.6262413), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4775671 0.8813263), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4775671 -0.9042685), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4775671 -0.6491835), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4775671 -0.3940986), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4775671 -0.1390136), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2504200 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2504200 0.2550850), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2504200 0.5101699), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2504200 0.7652549), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2504200 -1.0203399), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2504200 -0.7652549), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2504200 -0.5101699), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2504200 -0.2550850), wk = 0.0039062 k( 211) = ( 0.3750000 -1.0232730 -0.1160714), wk = 0.0039062 k( 212) = ( 0.3750000 -1.0232730 0.1390136), wk = 0.0039062 k( 213) = ( 0.3750000 -1.0232730 0.3940986), wk = 0.0039062 k( 214) = ( 0.3750000 -1.0232730 0.6491835), wk = 0.0039062 k( 215) = ( 0.3750000 -1.0232730 -1.1364113), wk = 0.0039062 k( 216) = ( 0.3750000 -1.0232730 -0.8813263), wk = 0.0039062 k( 217) = ( 0.3750000 -1.0232730 -0.6262413), wk = 0.0039062 k( 218) = ( 0.3750000 -1.0232730 -0.3711563), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7961260 -0.2321427), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7961260 0.0229422), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7961260 0.2780272), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7961260 0.5331122), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7961260 -1.2524826), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7961260 -0.9973977), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7961260 -0.7423127), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7961260 -0.4872277), wk = 0.0039062 k( 227) = ( -0.5000000 0.7586386 0.4642855), wk = 0.0019531 k( 228) = ( -0.5000000 0.7586386 0.7193705), wk = 0.0039062 k( 229) = ( -0.5000000 0.7586386 0.9744554), wk = 0.0039062 k( 230) = ( -0.5000000 0.7586386 1.2295404), wk = 0.0039062 k( 231) = ( -0.5000000 0.7586386 -0.5560544), wk = 0.0019531 k( 232) = ( -0.5000000 0.9857856 0.3482141), wk = 0.0039062 k( 233) = ( -0.5000000 0.9857856 0.6032991), wk = 0.0039062 k( 234) = ( -0.5000000 0.9857856 0.8583841), wk = 0.0039062 k( 235) = ( -0.5000000 0.9857856 1.1134690), wk = 0.0039062 k( 236) = ( -0.5000000 0.9857856 -0.6721258), wk = 0.0039062 k( 237) = ( -0.5000000 0.9857856 -0.4170408), wk = 0.0039062 k( 238) = ( -0.5000000 0.9857856 -0.1619558), wk = 0.0039062 k( 239) = ( -0.5000000 0.9857856 0.0931291), wk = 0.0039062 k( 240) = ( -0.5000000 1.2129326 0.2321427), wk = 0.0039062 k( 241) = ( -0.5000000 1.2129326 0.4872277), wk = 0.0039062 k( 242) = ( -0.5000000 1.2129326 0.7423127), wk = 0.0039062 k( 243) = ( -0.5000000 1.2129326 0.9973977), wk = 0.0039062 k( 244) = ( -0.5000000 1.2129326 -0.7881971), wk = 0.0039062 k( 245) = ( -0.5000000 1.2129326 -0.5331122), wk = 0.0039062 k( 246) = ( -0.5000000 1.2129326 -0.2780272), wk = 0.0039062 k( 247) = ( -0.5000000 1.2129326 -0.0229422), wk = 0.0039062 k( 248) = ( -0.5000000 1.4400797 0.1160714), wk = 0.0039062 k( 249) = ( -0.5000000 1.4400797 0.3711563), wk = 0.0039062 k( 250) = ( -0.5000000 1.4400797 0.6262413), wk = 0.0039062 k( 251) = ( -0.5000000 1.4400797 0.8813263), wk = 0.0039062 k( 252) = ( -0.5000000 1.4400797 -0.9042685), wk = 0.0039062 k( 253) = ( -0.5000000 1.4400797 -0.6491835), wk = 0.0039062 k( 254) = ( -0.5000000 1.4400797 -0.3940986), wk = 0.0039062 k( 255) = ( -0.5000000 1.4400797 -0.1390136), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1499496 0.9285710), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1499496 1.1836559), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1499496 1.4387409), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1499496 1.6938259), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1499496 -0.0917689), 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: 31965 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 23651 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 174, 32) NL pseudopotentials 0.08 Mb ( 87, 62) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 889) G-vector shells 0.01 Mb ( 745) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 174, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.99970, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 45.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 31.4 secs total energy = -159.56359066 Ry Harris-Foulkes estimate = -160.34171183 Ry estimated scf accuracy < 0.89540390 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 4.4 total cpu time spent up to now is 63.3 secs total energy = -156.36079391 Ry Harris-Foulkes estimate = -163.36629540 Ry estimated scf accuracy < 44.31310706 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 3.2 total cpu time spent up to now is 93.2 secs total energy = -160.25794840 Ry Harris-Foulkes estimate = -160.26879949 Ry estimated scf accuracy < 0.05102541 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 1.4 total cpu time spent up to now is 111.3 secs total energy = -160.25824692 Ry Harris-Foulkes estimate = -160.26121225 Ry estimated scf accuracy < 0.02400490 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 129.6 secs total energy = -160.25714229 Ry Harris-Foulkes estimate = -160.25893735 Ry estimated scf accuracy < 0.00814208 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 2.4 total cpu time spent up to now is 149.3 secs total energy = -160.25807856 Ry Harris-Foulkes estimate = -160.25809311 Ry estimated scf accuracy < 0.00016954 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-07, avg # of iterations = 4.5 total cpu time spent up to now is 179.3 secs total energy = -160.25818232 Ry Harris-Foulkes estimate = -160.25818137 Ry estimated scf accuracy < 0.00000709 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 2.1 total cpu time spent up to now is 201.9 secs total energy = -160.25818280 Ry Harris-Foulkes estimate = -160.25818377 Ry estimated scf accuracy < 0.00000317 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.1 total cpu time spent up to now is 222.8 secs total energy = -160.25818334 Ry Harris-Foulkes estimate = -160.25818340 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-10, avg # of iterations = 1.6 total cpu time spent up to now is 241.8 secs total energy = -160.25818338 Ry Harris-Foulkes estimate = -160.25818338 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.4 total cpu time spent up to now is 260.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2937 PWs) bands (ev): -10.8152 -10.8152 -9.9963 -9.9963 -0.4303 -0.4303 1.6268 1.6268 1.7904 1.7904 3.0038 3.0038 3.5521 3.5521 3.6540 3.6540 3.6629 3.6629 3.6888 3.6888 3.9479 3.9479 5.1953 5.1953 5.3217 5.3217 8.1745 8.1745 9.8290 9.8290 12.6492 12.6506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2551 ( 2936 PWs) bands (ev): -10.7236 -10.7236 -9.9639 -9.9639 -0.2843 -0.2843 1.4512 1.4512 1.7404 1.7404 2.4336 2.4336 3.0100 3.0100 3.4405 3.4405 3.7513 3.7513 3.9082 3.9082 4.0891 4.0891 5.0110 5.0110 5.1907 5.1907 8.8995 8.8995 10.5114 10.5114 11.9421 11.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7383 0.7383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5102 ( 2959 PWs) bands (ev): -10.4808 -10.4808 -9.8926 -9.8926 0.0517 0.0517 0.9404 0.9404 1.3434 1.3434 1.7381 1.7381 2.5427 2.5427 2.9418 2.9418 3.7213 3.7213 3.9983 3.9983 4.1597 4.1597 4.8662 4.8662 5.0973 5.0973 9.8200 9.8200 10.8232 10.8232 12.5339 12.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7653 ( 2960 PWs) bands (ev): -10.1809 -10.1809 -9.8545 -9.8545 -0.1355 -0.1355 0.5361 0.5361 1.1170 1.1170 1.7381 1.7381 2.1539 2.1539 2.4100 2.4100 3.6840 3.6840 3.9322 3.9322 4.1020 4.1020 4.9136 4.9136 5.0990 5.0990 9.5165 9.5165 11.0126 11.0126 12.8671 12.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0203 ( 2960 PWs) bands (ev): -9.9793 -9.9793 -9.9081 -9.9081 -0.4330 -0.4330 0.3812 0.3812 1.4755 1.4755 1.7570 1.7570 1.7938 1.7938 2.2452 2.2452 3.6648 3.6648 3.8789 3.8789 4.0308 4.0308 4.9560 4.9560 5.1118 5.1118 9.3513 9.3513 10.8591 10.8591 12.6773 12.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2271-0.1161 ( 2936 PWs) bands (ev): -10.7236 -10.7236 -9.9639 -9.9639 -0.2843 -0.2843 1.4512 1.4512 1.7404 1.7404 2.4336 2.4336 3.0100 3.0100 3.4405 3.4405 3.7513 3.7513 3.9082 3.9082 4.0891 4.0891 5.0110 5.0110 5.1907 5.1907 8.8995 8.8995 10.5114 10.5114 11.9421 11.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7383 0.7383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2271 0.1390 ( 2932 PWs) bands (ev): -10.7181 -10.7181 -9.9712 -9.9712 -0.2604 -0.2604 1.4582 1.4582 1.7361 1.7361 2.3987 2.3987 3.0219 3.0219 3.4080 3.4080 3.7455 3.7455 3.9157 3.9157 4.0806 4.0806 5.0434 5.0434 5.1940 5.1940 8.9280 8.9280 10.4894 10.4894 11.8958 11.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2069 0.2069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2271 0.3941 ( 2955 PWs) bands (ev): -10.5468 -10.5468 -9.9233 -9.9233 -0.0083 -0.0083 1.1257 1.1257 1.6166 1.6166 1.7193 1.7193 2.5402 2.5402 3.0891 3.0891 3.7778 3.7778 4.0061 4.0061 4.1509 4.1509 4.9417 4.9417 5.0360 5.0360 9.7986 9.7986 11.2416 11.2416 11.5648 11.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2271 0.6492 ( 2960 PWs) bands (ev): -10.2735 -10.2735 -9.8652 -9.8652 0.0880 0.0880 0.6846 0.6846 1.1117 1.1117 1.6344 1.6344 2.0831 2.0831 2.5666 2.5666 3.7843 3.7843 3.9849 3.9849 4.1567 4.1567 4.7760 4.7760 5.0734 5.0734 9.9721 9.9721 11.6938 11.6938 12.4932 12.4932 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 0.0279 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2271-1.1364 ( 2962 PWs) bands (ev): -10.0143 -10.0143 -9.8732 -9.8732 -0.2790 -0.2790 0.4352 0.4352 1.2948 1.2948 1.7000 1.7000 1.7567 1.7567 2.0959 2.0959 3.7868 3.7868 3.9069 3.9069 4.0758 4.0758 4.8991 4.8991 5.0100 5.0100 9.6989 9.6989 11.6246 11.6246 12.4633 12.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7518 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2271-0.8813 ( 2968 PWs) bands (ev): -10.0363 -10.0363 -9.8501 -9.8501 -0.2594 -0.2594 0.4465 0.4465 1.2658 1.2658 1.6551 1.6551 1.7405 1.7405 2.1133 2.1133 3.7901 3.7901 3.9073 3.9073 4.0773 4.0773 4.8632 4.8632 5.0979 5.0979 9.6743 9.6743 11.5837 11.5837 12.5542 12.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2271-0.6262 ( 2964 PWs) bands (ev): -10.2947 -10.2947 -9.8407 -9.8407 0.1249 0.1249 0.6798 0.6798 1.0457 1.0457 1.5946 1.5946 2.1049 2.1049 2.5547 2.5547 3.7894 3.7894 3.9857 3.9857 4.1462 4.1462 4.7892 4.7892 5.1635 5.1635 9.9537 9.9537 11.3653 11.3653 12.6639 12.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2271-0.3712 ( 2948 PWs) bands (ev): -10.5619 -10.5619 -9.9042 -9.9042 -0.0535 -0.0535 1.1462 1.1462 1.6022 1.6022 1.7168 1.7168 2.5525 2.5525 3.1178 3.1178 3.7800 3.7800 4.0137 4.0137 4.1401 4.1401 4.9492 4.9492 5.0539 5.0539 9.7413 9.7413 11.2477 11.2477 11.4561 11.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1074 0.1074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4543-0.2321 ( 2959 PWs) bands (ev): -10.4808 -10.4808 -9.8926 -9.8926 0.0517 0.0517 0.9404 0.9404 1.3434 1.3434 1.7381 1.7381 2.5427 2.5427 2.9418 2.9418 3.7213 3.7213 3.9983 3.9983 4.1597 4.1597 4.8662 4.8662 5.0973 5.0973 9.8200 9.8200 10.8232 10.8232 12.5339 12.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4543 0.0229 ( 2955 PWs) bands (ev): -10.5468 -10.5468 -9.9233 -9.9233 -0.0083 -0.0083 1.1257 1.1257 1.6166 1.6166 1.7193 1.7193 2.5402 2.5402 3.0891 3.0891 3.7778 3.7778 4.0061 4.0061 4.1509 4.1509 4.9417 4.9417 5.0360 5.0360 9.7986 9.7986 11.2416 11.2416 11.5648 11.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4543 0.2780 ( 2942 PWs) bands (ev): -10.4657 -10.4657 -9.9106 -9.9106 0.0651 0.0651 0.8023 0.8023 1.4836 1.4836 1.7303 1.7303 2.5602 2.5602 2.9314 2.9314 3.7126 3.7126 3.9839 3.9839 4.1163 4.1163 5.0217 5.0217 5.1607 5.1607 9.7115 9.7115 10.3562 10.3562 12.3818 12.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5626 0.5626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4543 0.5331 ( 2944 PWs) bands (ev): -10.2702 -10.2702 -9.8679 -9.8679 0.0461 0.0461 0.4456 0.4456 1.4056 1.4056 1.6190 1.6190 2.1066 2.1066 2.6010 2.6010 3.7838 3.7838 3.9731 3.9731 4.1035 4.1035 4.9270 4.9270 5.1474 5.1474 9.6871 9.6871 10.9149 10.9149 12.6981 12.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4543-1.2525 ( 2964 PWs) bands (ev): -10.0436 -10.0436 -9.8427 -9.8427 -0.1183 -0.1183 0.4063 0.4063 1.0262 1.0262 1.5589 1.5589 1.8241 1.8241 2.2146 2.2146 3.8586 3.8586 3.9183 3.9183 4.1075 4.1075 4.8074 4.8074 5.0619 5.0619 9.8420 9.8420 11.7300 11.7300 12.3185 12.3185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4543-0.9974 ( 2975 PWs) bands (ev): -9.9126 -9.9126 -9.8651 -9.8651 -0.1122 -0.1122 0.4253 0.4253 0.8273 0.8273 1.3669 1.3669 1.8287 1.8287 1.9785 1.9785 3.8294 3.8294 3.9616 3.9616 4.1028 4.1028 4.8006 4.8006 5.0130 5.0130 9.9220 9.9220 11.7559 11.7559 12.9297 12.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7085 0.7085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4543-0.7423 ( 2956 PWs) bands (ev): -10.0695 -10.0695 -9.8159 -9.8159 -0.0187 -0.0187 0.5930 0.5930 0.9109 0.9109 1.4710 1.4710 1.6329 1.6329 2.1703 2.1703 3.8632 3.8632 3.9227 3.9227 4.1378 4.1378 4.6808 4.6808 5.1972 5.1972 10.0230 10.0230 11.9581 11.9581 13.1681 13.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4543-0.4872 ( 2964 PWs) bands (ev): -10.2947 -10.2947 -9.8407 -9.8407 0.1249 0.1249 0.6798 0.6798 1.0457 1.0457 1.5946 1.5946 2.1049 2.1049 2.5547 2.5547 3.7894 3.7894 3.9857 3.9857 4.1462 4.1462 4.7892 4.7892 5.1635 5.1635 9.9537 9.9537 11.3653 11.3653 12.6639 12.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6814-0.3482 ( 2960 PWs) bands (ev): -10.1809 -10.1809 -9.8545 -9.8545 -0.1355 -0.1355 0.5360 0.5360 1.1170 1.1170 1.7381 1.7381 2.1539 2.1539 2.4100 2.4100 3.6840 3.6840 3.9322 3.9322 4.1020 4.1020 4.9136 4.9136 5.0990 5.0990 9.5165 9.5165 11.0126 11.0126 12.8671 12.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814-0.0931 ( 2960 PWs) bands (ev): -10.2735 -10.2735 -9.8652 -9.8652 0.0880 0.0880 0.6846 0.6846 1.1117 1.1117 1.6344 1.6344 2.0831 2.0831 2.5666 2.5666 3.7843 3.7843 3.9849 3.9849 4.1567 4.1567 4.7760 4.7760 5.0734 5.0734 9.9721 9.9721 11.6938 11.6938 12.4932 12.4932 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 0.0279 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814 0.1620 ( 2944 PWs) bands (ev): -10.2702 -10.2702 -9.8679 -9.8679 0.0461 0.0461 0.4456 0.4456 1.4056 1.4056 1.6190 1.6190 2.1066 2.1066 2.6010 2.6010 3.7838 3.7838 3.9731 3.9731 4.1035 4.1035 4.9270 4.9270 5.1474 5.1474 9.6871 9.6871 10.9149 10.9149 12.6981 12.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814 0.4170 ( 2951 PWs) bands (ev): -10.1762 -10.1762 -9.8567 -9.8567 -0.3139 -0.3139 0.2234 0.2234 1.6280 1.6280 1.8028 1.8028 2.1830 2.1830 2.4670 2.4670 3.6542 3.6542 3.9204 3.9204 4.0674 4.0674 5.1587 5.1587 5.2704 5.2704 8.8805 8.8805 10.3104 10.3104 12.1312 12.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814-1.3686 ( 2962 PWs) bands (ev): -10.0415 -10.0415 -9.8409 -9.8409 -0.4850 -0.4850 0.2160 0.2160 1.4972 1.4972 1.7302 1.7302 1.9853 1.9853 2.2732 2.2732 3.7528 3.7528 3.9014 3.9014 4.0514 4.0514 5.0376 5.0376 5.2198 5.2198 8.9516 8.9516 10.7835 10.7835 12.1073 12.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2857 0.2857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814-1.1135 ( 2966 PWs) bands (ev): -9.9311 -9.9311 -9.8446 -9.8446 -0.2652 -0.2652 0.3990 0.3990 0.7881 0.7881 1.4355 1.4355 1.9900 1.9900 2.1021 2.1021 3.8163 3.8163 3.9538 3.9538 4.0869 4.0869 4.9123 4.9123 4.9980 4.9980 9.5380 9.5380 11.7160 11.7160 11.8824 11.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8797 0.8797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814-0.8584 ( 2975 PWs) bands (ev): -9.9126 -9.9126 -9.8651 -9.8651 -0.1122 -0.1122 0.4253 0.4253 0.8273 0.8273 1.3669 1.3669 1.8287 1.8287 1.9785 1.9785 3.8294 3.8294 3.9616 3.9616 4.1028 4.1028 4.8006 4.8006 5.0130 5.0130 9.9220 9.9220 11.7559 11.7559 12.9297 12.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7085 0.7085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814-0.6033 ( 2968 PWs) bands (ev): -10.0363 -10.0363 -9.8501 -9.8501 -0.2594 -0.2594 0.4465 0.4465 1.2658 1.2658 1.6551 1.6551 1.7405 1.7405 2.1133 2.1133 3.7901 3.7901 3.9073 3.9073 4.0773 4.0773 4.8632 4.8632 5.0979 5.0979 9.6743 9.6743 11.5837 11.5837 12.5542 12.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9086 0.4643 ( 2960 PWs) bands (ev): -9.9793 -9.9793 -9.9081 -9.9081 -0.4330 -0.4330 0.3812 0.3812 1.4755 1.4755 1.7570 1.7570 1.7938 1.7938 2.2452 2.2452 3.6648 3.6648 3.8789 3.8789 4.0308 4.0308 4.9560 4.9560 5.1118 5.1118 9.3513 9.3513 10.8591 10.8591 12.6773 12.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9086 0.7194 ( 2962 PWs) bands (ev): -10.0143 -10.0143 -9.8732 -9.8732 -0.2790 -0.2790 0.4352 0.4352 1.2948 1.2948 1.7000 1.7000 1.7567 1.7567 2.0959 2.0959 3.7868 3.7868 3.9069 3.9069 4.0758 4.0758 4.8991 4.8991 5.0100 5.0100 9.6989 9.6989 11.6246 11.6246 12.4633 12.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7518 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9086 0.9745 ( 2964 PWs) bands (ev): -10.0436 -10.0436 -9.8427 -9.8427 -0.1183 -0.1183 0.4063 0.4063 1.0262 1.0262 1.5589 1.5589 1.8241 1.8241 2.2146 2.2146 3.8586 3.8586 3.9183 3.9183 4.1075 4.1075 4.8074 4.8074 5.0619 5.0619 9.8421 9.8421 11.7300 11.7300 12.3186 12.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9086 1.2295 ( 2962 PWs) bands (ev): -10.0415 -10.0415 -9.8409 -9.8409 -0.4850 -0.4850 0.2160 0.2160 1.4972 1.4972 1.7302 1.7302 1.9853 1.9853 2.2732 2.2732 3.7528 3.7528 3.9014 3.9014 4.0514 4.0514 5.0376 5.0376 5.2198 5.2198 8.9516 8.9516 10.7835 10.7835 12.1073 12.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2857 0.2857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9086-0.5561 ( 2968 PWs) bands (ev): -10.0328 -10.0328 -9.8471 -9.8471 -0.6885 -0.6885 0.1070 0.1070 1.7996 1.7996 1.9285 1.9285 2.0755 2.0755 2.2843 2.2843 3.6087 3.6087 3.8824 3.8824 4.0262 4.0262 5.2167 5.2167 5.3372 5.3372 8.4366 8.4366 10.1854 10.1854 11.7759 11.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1897-0.1161 ( 2936 PWs) bands (ev): -10.7236 -10.7236 -9.9639 -9.9639 -0.2843 -0.2843 1.4512 1.4512 1.7404 1.7404 2.4336 2.4336 3.0100 3.0100 3.4405 3.4405 3.7513 3.7513 3.9082 3.9082 4.0891 4.0891 5.0110 5.0110 5.1907 5.1907 8.8995 8.8995 10.5114 10.5114 11.9421 11.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7383 0.7383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1897 0.1390 ( 2932 PWs) bands (ev): -10.7181 -10.7181 -9.9712 -9.9712 -0.2604 -0.2604 1.4582 1.4582 1.7361 1.7361 2.3987 2.3987 3.0219 3.0219 3.4080 3.4080 3.7455 3.7455 3.9157 3.9157 4.0806 4.0806 5.0434 5.0434 5.1940 5.1940 8.9280 8.9280 10.4894 10.4894 11.8958 11.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2069 0.2069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1897 0.3941 ( 2955 PWs) bands (ev): -10.5468 -10.5468 -9.9233 -9.9233 -0.0083 -0.0083 1.1257 1.1257 1.6166 1.6166 1.7193 1.7193 2.5402 2.5402 3.0891 3.0891 3.7778 3.7778 4.0061 4.0061 4.1509 4.1509 4.9417 4.9417 5.0360 5.0360 9.7986 9.7986 11.2416 11.2416 11.5648 11.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1897 0.6492 ( 2960 PWs) bands (ev): -10.2735 -10.2735 -9.8652 -9.8652 0.0880 0.0880 0.6846 0.6846 1.1117 1.1117 1.6344 1.6344 2.0831 2.0831 2.5666 2.5666 3.7843 3.7843 3.9849 3.9849 4.1567 4.1567 4.7760 4.7760 5.0734 5.0734 9.9721 9.9721 11.6938 11.6938 12.4932 12.4932 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 0.0279 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1897-1.1364 ( 2962 PWs) bands (ev): -10.0143 -10.0143 -9.8732 -9.8732 -0.2790 -0.2790 0.4352 0.4352 1.2948 1.2948 1.7000 1.7000 1.7567 1.7567 2.0959 2.0959 3.7868 3.7868 3.9069 3.9069 4.0758 4.0758 4.8991 4.8991 5.0100 5.0100 9.6989 9.6989 11.6246 11.6246 12.4633 12.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7518 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1897-0.8813 ( 2968 PWs) bands (ev): -10.0363 -10.0363 -9.8501 -9.8501 -0.2594 -0.2594 0.4465 0.4465 1.2658 1.2658 1.6551 1.6551 1.7405 1.7405 2.1133 2.1133 3.7901 3.7901 3.9073 3.9073 4.0773 4.0773 4.8632 4.8632 5.0979 5.0979 9.6743 9.6743 11.5837 11.5837 12.5542 12.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1897-0.6262 ( 2964 PWs) bands (ev): -10.2947 -10.2947 -9.8407 -9.8407 0.1249 0.1249 0.6798 0.6798 1.0457 1.0457 1.5946 1.5946 2.1049 2.1049 2.5547 2.5547 3.7894 3.7894 3.9857 3.9857 4.1462 4.1462 4.7892 4.7892 5.1635 5.1635 9.9537 9.9537 11.3653 11.3653 12.6639 12.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1897-0.3712 ( 2948 PWs) bands (ev): -10.5619 -10.5619 -9.9042 -9.9042 -0.0535 -0.0535 1.1462 1.1462 1.6022 1.6022 1.7168 1.7168 2.5525 2.5525 3.1178 3.1178 3.7800 3.7800 4.0137 4.0137 4.1401 4.1401 4.9492 4.9492 5.0539 5.0539 9.7413 9.7413 11.2477 11.2477 11.4561 11.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1074 0.1074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0375-0.2321 ( 2932 PWs) bands (ev): -10.7181 -10.7181 -9.9712 -9.9712 -0.2604 -0.2604 1.4582 1.4582 1.7361 1.7361 2.3987 2.3987 3.0219 3.0219 3.4080 3.4080 3.7455 3.7455 3.9157 3.9157 4.0806 4.0806 5.0434 5.0434 5.1940 5.1940 8.9280 8.9280 10.4894 10.4894 11.8958 11.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2069 0.2069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0375 0.0229 ( 2948 PWs) bands (ev): -10.7976 -10.7976 -10.0205 -10.0205 -0.3440 -0.3440 1.6332 1.6332 1.7959 1.7959 2.9373 2.9373 3.4856 3.4856 3.5347 3.5347 3.6670 3.6670 3.6896 3.6896 3.9679 3.9679 5.2047 5.2047 5.3320 5.3320 8.3776 8.3776 9.8578 9.8578 12.6851 12.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0375 0.2780 ( 2940 PWs) bands (ev): -10.6961 -10.6961 -10.0005 -10.0005 -0.1608 -0.1608 1.4382 1.4382 1.7540 1.7540 2.4055 2.4055 2.9553 2.9553 3.2795 3.2795 3.7428 3.7428 3.8988 3.8988 4.1414 4.1414 4.9538 4.9538 5.2120 5.2120 9.1518 9.1518 10.5826 10.5826 12.0961 12.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0375 0.5331 ( 2969 PWs) bands (ev): -10.4480 -10.4480 -9.9328 -9.9328 0.1018 0.1018 0.9400 0.9400 1.3829 1.3829 1.7707 1.7707 2.4907 2.4907 2.9094 2.9094 3.7102 3.7102 3.9960 3.9960 4.2070 4.2070 4.7040 4.7040 5.1190 5.1190 9.8439 9.8439 11.2055 11.2055 12.7378 12.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0375-1.2525 ( 2964 PWs) bands (ev): -10.1499 -10.1499 -9.8885 -9.8885 -0.2149 -0.2149 0.5113 0.5113 1.2955 1.2955 1.7764 1.7764 2.1303 2.1303 2.4110 2.4110 3.6729 3.6729 3.9307 3.9307 4.1121 4.1121 4.8228 4.8228 5.1173 5.1173 9.4517 9.4517 11.1057 11.1057 12.5346 12.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0375-0.9974 ( 2956 PWs) bands (ev): -9.9915 -9.9915 -9.8947 -9.8947 -0.4773 -0.4773 0.3349 0.3349 1.5446 1.5446 1.7667 1.7667 1.8540 1.8540 2.2351 2.2351 3.6587 3.6587 3.8794 3.8794 4.0302 4.0302 4.9952 4.9952 5.1368 5.1368 9.1841 9.1841 10.8847 10.8847 12.5223 12.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9003 0.9003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0375-0.7423 ( 2962 PWs) bands (ev): -10.1982 -10.1982 -9.8345 -9.8345 -0.1395 -0.1395 0.4315 0.4315 1.1741 1.1741 1.7245 1.7245 2.1916 2.1916 2.4235 2.4235 3.6831 3.6831 3.9294 3.9294 4.0858 4.0858 5.0420 5.0420 5.1382 5.1382 9.3435 9.3435 10.8097 10.8097 12.7764 12.7764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2247 0.2247 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0375-0.4872 ( 2956 PWs) bands (ev): -10.4873 -10.4873 -9.8842 -9.8842 0.0316 0.0316 0.8978 0.8978 1.3728 1.3728 1.7218 1.7218 2.5704 2.5704 2.9548 2.9548 3.7207 3.7207 3.9928 3.9928 4.1275 4.1275 4.9935 4.9935 5.1183 5.1183 9.7557 9.7557 10.4915 10.4915 12.4316 12.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.9105 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2646-0.3482 ( 2955 PWs) bands (ev): -10.5468 -10.5468 -9.9233 -9.9233 -0.0083 -0.0083 1.1257 1.1257 1.6166 1.6166 1.7193 1.7193 2.5402 2.5402 3.0891 3.0891 3.7778 3.7778 4.0061 4.0061 4.1509 4.1509 4.9417 4.9417 5.0360 5.0360 9.7986 9.7986 11.2416 11.2416 11.5648 11.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2646-0.0931 ( 2940 PWs) bands (ev): -10.6961 -10.6961 -10.0005 -10.0005 -0.1608 -0.1608 1.4382 1.4382 1.7540 1.7540 2.4055 2.4055 2.9553 2.9553 3.2795 3.2795 3.7428 3.7428 3.8988 3.8988 4.1414 4.1414 4.9538 4.9538 5.2120 5.2120 9.1518 9.1518 10.5826 10.5826 12.0961 12.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2646 0.1620 ( 2940 PWs) bands (ev): -10.6812 -10.6812 -10.0197 -10.0197 -0.0940 -0.0940 1.4441 1.4441 1.7414 1.7414 2.3330 2.3330 2.9786 2.9786 3.2035 3.2035 3.7400 3.7400 3.9027 3.9027 4.1205 4.1205 5.0324 5.0324 5.2181 5.2181 9.2376 9.2376 10.5180 10.5180 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3684 0.3684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2646 0.4170 ( 2950 PWs) bands (ev): -10.5060 -10.5060 -9.9739 -9.9739 0.1141 0.1141 1.0434 1.0434 1.6641 1.6641 1.7571 1.7571 2.5045 2.5045 2.9909 2.9909 3.7731 3.7731 3.9879 3.9879 4.1798 4.1798 4.8704 4.8704 5.0588 5.0588 9.9293 9.9293 11.2911 11.2911 11.8096 11.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2646-1.3686 ( 2956 PWs) bands (ev): -10.2368 -10.2368 -9.9066 -9.9066 0.0213 0.0213 0.5866 0.5866 1.3324 1.3324 1.6921 1.6921 2.0545 2.0545 2.5967 2.5967 3.7755 3.7755 3.9780 3.9780 4.1510 4.1510 4.7740 4.7740 5.0248 5.0248 9.8534 9.8534 11.8780 11.8780 12.1107 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5060 0.5060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2646-1.1135 ( 2966 PWs) bands (ev): -9.9963 -9.9963 -9.8910 -9.8910 -0.3651 -0.3651 0.3566 0.3566 1.4219 1.4219 1.7011 1.7011 1.8513 1.8513 2.1403 2.1403 3.7742 3.7742 3.9048 3.9048 4.0670 4.0670 4.9458 4.9458 5.0112 5.0112 9.4640 9.4640 11.6079 11.6079 11.9784 11.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.7351 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2646-0.8584 ( 2964 PWs) bands (ev): -10.0503 -10.0503 -9.8341 -9.8341 -0.3210 -0.3210 0.3697 0.3697 1.3733 1.3733 1.6202 1.6202 1.8088 1.8088 2.1509 2.1509 3.7835 3.7835 3.9059 3.9059 4.0699 4.0699 4.8891 4.8891 5.1969 5.1969 9.4380 9.4380 11.2976 11.2976 12.5317 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2646-0.6033 ( 2954 PWs) bands (ev): -10.2935 -10.2935 -9.8416 -9.8416 0.1007 0.1007 0.5605 0.5605 1.1922 1.1922 1.5834 1.5834 2.1204 2.1204 2.5704 2.5704 3.7890 3.7890 3.9813 3.9813 4.1238 4.1238 4.8437 4.8437 5.2033 5.2033 9.8354 9.8354 11.0588 11.0588 12.7275 12.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4918-0.4643 ( 2960 PWs) bands (ev): -10.2735 -10.2735 -9.8652 -9.8652 0.0880 0.0880 0.6846 0.6846 1.1117 1.1117 1.6344 1.6344 2.0831 2.0831 2.5666 2.5666 3.7843 3.7843 3.9849 3.9849 4.1567 4.1567 4.7760 4.7760 5.0734 5.0734 9.9721 9.9721 11.6938 11.6938 12.4932 12.4932 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 0.0279 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4918-0.2092 ( 2969 PWs) bands (ev): -10.4480 -10.4480 -9.9328 -9.9328 0.1018 0.1018 0.9400 0.9400 1.3829 1.3829 1.7707 1.7707 2.4907 2.4907 2.9094 2.9094 3.7102 3.7102 3.9960 3.9960 4.2070 4.2070 4.7040 4.7040 5.1190 5.1190 9.8439 9.8439 11.2055 11.2055 12.7379 12.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4918 0.0459 ( 2950 PWs) bands (ev): -10.5060 -10.5060 -9.9739 -9.9739 0.1141 0.1141 1.0434 1.0434 1.6641 1.6641 1.7571 1.7571 2.5045 2.5045 2.9909 2.9909 3.7731 3.7731 3.9879 3.9879 4.1798 4.1798 4.8704 4.8704 5.0588 5.0588 9.9293 9.9293 11.2911 11.2911 11.8096 11.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4918 0.3010 ( 2952 PWs) bands (ev): -10.4228 -10.4228 -9.9621 -9.9621 0.1515 0.1515 0.6804 0.6804 1.6434 1.6434 1.7708 1.7708 2.5153 2.5153 2.8446 2.8446 3.7016 3.7016 3.9764 3.9764 4.1282 4.1282 4.9477 4.9477 5.1964 5.1964 9.6897 9.6897 10.5177 10.5177 12.3468 12.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4918-1.4846 ( 2952 PWs) bands (ev): -10.2328 -10.2328 -9.9100 -9.9100 -0.0036 -0.0036 0.3849 0.3849 1.5485 1.5485 1.7353 1.7353 2.0564 2.0564 2.6179 2.6179 3.7760 3.7760 3.9640 3.9640 4.0983 4.0983 4.9780 4.9780 5.0438 5.0438 9.5746 9.5746 10.9712 10.9712 12.4294 12.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.2023 0.2023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4918-1.2295 ( 2970 PWs) bands (ev): -10.0200 -10.0200 -9.8670 -9.8670 -0.1814 -0.1814 0.3100 0.3100 1.1264 1.1264 1.5652 1.5652 1.8996 1.8996 2.3037 2.3037 3.8545 3.8545 3.9146 3.9146 4.0910 4.0910 4.8956 4.8956 4.9740 4.9740 9.7099 9.7099 11.1947 11.1947 12.4385 12.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4918-0.9745 ( 2971 PWs) bands (ev): -9.9217 -9.9217 -9.8552 -9.8552 -0.1784 -0.1784 0.3917 0.3917 0.8562 0.8562 1.3749 1.3749 1.8889 1.8889 2.0341 2.0341 3.8246 3.8246 3.9582 3.9582 4.0969 4.0969 4.8117 4.8117 5.0469 5.0469 9.7796 9.7796 11.4485 11.4485 12.6618 12.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1676 0.1676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4918-0.7194 ( 2960 PWs) bands (ev): -10.0625 -10.0625 -9.8232 -9.8232 -0.0494 -0.0494 0.5286 0.5286 0.9438 0.9438 1.5053 1.5053 1.7006 1.7006 2.1745 2.1745 3.8620 3.8620 3.9215 3.9215 4.1278 4.1278 4.7181 4.7181 5.1565 5.1565 9.9721 9.9721 12.0263 12.0263 12.5889 12.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0982 0.3482 ( 2962 PWs) bands (ev): -10.0143 -10.0143 -9.8732 -9.8732 -0.2790 -0.2790 0.4352 0.4352 1.2948 1.2948 1.7000 1.7000 1.7567 1.7567 2.0959 2.0959 3.7868 3.7868 3.9069 3.9069 4.0758 4.0758 4.8991 4.8991 5.0100 5.0100 9.6989 9.6989 11.6246 11.6246 12.4633 12.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7518 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0982 0.6033 ( 2964 PWs) bands (ev): -10.1499 -10.1499 -9.8885 -9.8885 -0.2149 -0.2149 0.5113 0.5113 1.2955 1.2955 1.7764 1.7764 2.1303 2.1303 2.4110 2.4110 3.6729 3.6729 3.9307 3.9307 4.1121 4.1121 4.8228 4.8228 5.1173 5.1173 9.4517 9.4517 11.1057 11.1057 12.5346 12.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0982 0.8584 ( 2956 PWs) bands (ev): -10.2368 -10.2368 -9.9066 -9.9066 0.0213 0.0213 0.5866 0.5866 1.3324 1.3324 1.6921 1.6921 2.0545 2.0545 2.5967 2.5967 3.7755 3.7755 3.9780 3.9780 4.1510 4.1510 4.7740 4.7740 5.0248 5.0248 9.8534 9.8534 11.8780 11.8780 12.1107 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5060 0.5060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0982 1.1135 ( 2952 PWs) bands (ev): -10.2328 -10.2328 -9.9100 -9.9100 -0.0036 -0.0036 0.3849 0.3849 1.5485 1.5485 1.7353 1.7353 2.0564 2.0564 2.6179 2.6179 3.7760 3.7760 3.9640 3.9640 4.0983 4.0983 4.9780 4.9780 5.0438 5.0438 9.5746 9.5746 10.9712 10.9712 12.4294 12.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.2023 0.2023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0982-0.6721 ( 2959 PWs) bands (ev): -10.1442 -10.1442 -9.8916 -9.8916 -0.3730 -0.3730 0.2272 0.2272 1.7331 1.7331 1.8993 1.8993 2.1344 2.1344 2.4711 2.4711 3.6386 3.6386 3.9190 3.9190 4.0722 4.0722 5.0912 5.0912 5.2564 5.2564 8.8015 8.8015 10.4496 10.4496 11.9670 11.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0982-0.4170 ( 2960 PWs) bands (ev): -10.0215 -10.0215 -9.8621 -9.8621 -0.5009 -0.5009 0.2165 0.2165 1.5300 1.5300 1.7169 1.7169 1.9982 1.9982 2.3039 2.3039 3.7473 3.7473 3.9010 3.9010 4.0508 4.0508 5.0463 5.0463 5.1549 5.1549 8.9431 8.9431 10.8643 10.8643 12.0348 12.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1738 0.1738 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0982-0.1620 ( 2970 PWs) bands (ev): -9.9286 -9.9286 -9.8475 -9.8475 -0.2405 -0.2405 0.3897 0.3897 0.8219 0.8219 1.4076 1.4076 1.9739 1.9739 2.0720 2.0720 3.8189 3.8189 3.9550 3.9550 4.0899 4.0899 4.8649 4.8649 5.0316 5.0316 9.6159 9.6159 11.4605 11.4605 12.2634 12.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3830 0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0982 0.0931 ( 2966 PWs) bands (ev): -9.9074 -9.9074 -9.8706 -9.8706 -0.0834 -0.0834 0.4506 0.4506 0.8001 0.8001 1.3520 1.3520 1.8604 1.8604 1.9141 1.9141 3.8312 3.8312 3.9632 3.9632 4.1048 4.1048 4.8125 4.8125 4.9806 4.9806 9.9814 9.9814 12.0608 12.0608 12.7537 12.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9635 0.9635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8711 0.2321 ( 2968 PWs) bands (ev): -10.0363 -10.0363 -9.8501 -9.8501 -0.2594 -0.2594 0.4465 0.4465 1.2658 1.2658 1.6551 1.6551 1.7405 1.7405 2.1133 2.1133 3.7901 3.7901 3.9073 3.9073 4.0773 4.0773 4.8632 4.8632 5.0979 5.0979 9.6743 9.6743 11.5837 11.5837 12.5542 12.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8711 0.4872 ( 2956 PWs) bands (ev): -9.9915 -9.9915 -9.8947 -9.8947 -0.4773 -0.4773 0.3349 0.3349 1.5446 1.5446 1.7667 1.7667 1.8540 1.8540 2.2351 2.2351 3.6587 3.6587 3.8794 3.8794 4.0302 4.0302 4.9952 4.9952 5.1368 5.1368 9.1841 9.1841 10.8847 10.8847 12.5223 12.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9003 0.9003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8711 0.7423 ( 2966 PWs) bands (ev): -9.9963 -9.9963 -9.8910 -9.8910 -0.3651 -0.3651 0.3566 0.3566 1.4219 1.4219 1.7011 1.7011 1.8513 1.8513 2.1403 2.1403 3.7742 3.7742 3.9048 3.9048 4.0670 4.0670 4.9458 4.9458 5.0112 5.0112 9.4640 9.4640 11.6079 11.6079 11.9784 11.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.7351 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8711 0.9974 ( 2970 PWs) bands (ev): -10.0200 -10.0200 -9.8670 -9.8670 -0.1814 -0.1814 0.3100 0.3100 1.1264 1.1264 1.5652 1.5652 1.8996 1.8996 2.3037 2.3037 3.8545 3.8545 3.9146 3.9146 4.0910 4.0910 4.8956 4.8956 4.9740 4.9740 9.7099 9.7099 11.1947 11.1947 12.4385 12.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8711-0.7882 ( 2960 PWs) bands (ev): -10.0215 -10.0215 -9.8621 -9.8621 -0.5009 -0.5009 0.2165 0.2165 1.5300 1.5300 1.7169 1.7169 1.9982 1.9982 2.3039 2.3039 3.7473 3.7473 3.9010 3.9010 4.0508 4.0508 5.0463 5.0463 5.1549 5.1549 8.9431 8.9431 10.8643 10.8643 12.0348 12.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1738 0.1738 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8711-0.5331 ( 2953 PWs) bands (ev): -10.0273 -10.0273 -9.8536 -9.8536 -0.6565 -0.6565 0.1420 0.1420 1.7670 1.7670 1.9236 1.9236 2.0274 2.0274 2.2565 2.2565 3.6196 3.6196 3.8819 3.8819 4.0270 4.0270 5.1840 5.1840 5.2908 5.2908 8.5509 8.5509 10.3452 10.3452 11.8846 11.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.8711-0.2780 ( 2965 PWs) bands (ev): -10.0521 -10.0521 -9.8306 -9.8306 -0.4146 -0.4146 0.2736 0.2736 1.4650 1.4650 1.6727 1.6727 1.9054 1.9054 2.2033 2.2033 3.7688 3.7688 3.9034 3.9034 4.0590 4.0590 4.9630 4.9630 5.2468 5.2468 9.1507 9.1507 10.9439 10.9439 12.3769 12.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8711-0.0229 ( 2960 PWs) bands (ev): -10.0625 -10.0625 -9.8232 -9.8232 -0.0494 -0.0494 0.5286 0.5286 0.9438 0.9438 1.5053 1.5053 1.7006 1.7006 2.1745 2.1745 3.8620 3.8620 3.9215 3.9215 4.1278 4.1278 4.7181 4.7181 5.1565 5.1565 9.9721 9.9721 12.0263 12.0263 12.5889 12.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6440 0.1161 ( 2964 PWs) bands (ev): -10.2947 -10.2947 -9.8407 -9.8407 0.1249 0.1249 0.6798 0.6798 1.0457 1.0457 1.5946 1.5946 2.1049 2.1049 2.5547 2.5547 3.7894 3.7894 3.9857 3.9857 4.1462 4.1462 4.7892 4.7892 5.1635 5.1635 9.9537 9.9537 11.3653 11.3653 12.6639 12.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6440 0.3712 ( 2962 PWs) bands (ev): -10.1982 -10.1982 -9.8345 -9.8345 -0.1395 -0.1395 0.4315 0.4315 1.1741 1.1741 1.7245 1.7245 2.1916 2.1916 2.4235 2.4235 3.6831 3.6831 3.9294 3.9294 4.0858 4.0858 5.0420 5.0420 5.1382 5.1382 9.3435 9.3435 10.8097 10.8097 12.7764 12.7764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2247 0.2247 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6440 0.6262 ( 2964 PWs) bands (ev): -10.0503 -10.0503 -9.8341 -9.8341 -0.3210 -0.3210 0.3697 0.3697 1.3733 1.3733 1.6202 1.6202 1.8088 1.8088 2.1509 2.1509 3.7835 3.7835 3.9059 3.9059 4.0699 4.0699 4.8891 4.8891 5.1969 5.1969 9.4380 9.4380 11.2976 11.2976 12.5317 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6440 0.8813 ( 2971 PWs) bands (ev): -9.9217 -9.9217 -9.8552 -9.8552 -0.1784 -0.1784 0.3917 0.3917 0.8562 0.8562 1.3749 1.3749 1.8889 1.8889 2.0341 2.0341 3.8246 3.8246 3.9582 3.9582 4.0969 4.0969 4.8117 4.8117 5.0469 5.0469 9.7796 9.7796 11.4485 11.4485 12.6618 12.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1676 0.1676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6440-0.9043 ( 2970 PWs) bands (ev): -9.9286 -9.9286 -9.8475 -9.8475 -0.2405 -0.2405 0.3897 0.3897 0.8219 0.8219 1.4076 1.4076 1.9739 1.9739 2.0720 2.0720 3.8189 3.8189 3.9550 3.9550 4.0899 4.0899 4.8649 4.8649 5.0316 5.0316 9.6159 9.6159 11.4605 11.4605 12.2634 12.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3830 0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6440-0.6492 ( 2965 PWs) bands (ev): -10.0521 -10.0521 -9.8306 -9.8306 -0.4146 -0.4146 0.2736 0.2736 1.4650 1.4650 1.6727 1.6727 1.9054 1.9054 2.2033 2.2033 3.7688 3.7688 3.9034 3.9034 4.0590 4.0590 4.9630 4.9630 5.2468 5.2468 9.1507 9.1507 10.9439 10.9439 12.3769 12.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6440-0.3941 ( 2950 PWs) bands (ev): -10.1964 -10.1964 -9.8352 -9.8352 -0.2197 -0.2197 0.2983 0.2983 1.3980 1.3980 1.7416 1.7416 2.2096 2.2096 2.4457 2.4457 3.6719 3.6719 3.9246 3.9246 4.0727 4.0727 5.1252 5.1252 5.2300 5.2300 9.0909 9.0909 10.4797 10.4797 12.4529 12.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6440-0.1390 ( 2954 PWs) bands (ev): -10.2935 -10.2935 -9.8416 -9.8416 0.1007 0.1007 0.5605 0.5605 1.1922 1.1922 1.5834 1.5834 2.1204 2.1204 2.5704 2.5704 3.7890 3.7890 3.9813 3.9813 4.1238 4.1238 4.8437 4.8437 5.2033 5.2033 9.8354 9.8354 11.0588 11.0588 12.7275 12.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4168-0.0000 ( 2948 PWs) bands (ev): -10.5619 -10.5619 -9.9042 -9.9042 -0.0535 -0.0535 1.1462 1.1462 1.6022 1.6022 1.7168 1.7168 2.5525 2.5525 3.1178 3.1178 3.7800 3.7800 4.0137 4.0137 4.1401 4.1401 4.9492 4.9492 5.0539 5.0539 9.7413 9.7413 11.2477 11.2477 11.4561 11.4561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1074 0.1074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4168 0.2551 ( 2956 PWs) bands (ev): -10.4873 -10.4873 -9.8842 -9.8842 0.0316 0.0316 0.8978 0.8978 1.3728 1.3728 1.7218 1.7218 2.5704 2.5704 2.9548 2.9548 3.7207 3.7207 3.9928 3.9928 4.1275 4.1275 4.9935 4.9935 5.1183 5.1183 9.7557 9.7557 10.4915 10.4915 12.4316 12.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.9105 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4168 0.5102 ( 2954 PWs) bands (ev): -10.2935 -10.2935 -9.8416 -9.8416 0.1007 0.1007 0.5605 0.5605 1.1922 1.1922 1.5834 1.5834 2.1204 2.1204 2.5704 2.5704 3.7890 3.7890 3.9813 3.9813 4.1238 4.1238 4.8437 4.8437 5.2033 5.2033 9.8354 9.8354 11.0588 11.0588 12.7275 12.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4168 0.7653 ( 2960 PWs) bands (ev): -10.0625 -10.0625 -9.8232 -9.8232 -0.0494 -0.0494 0.5286 0.5286 0.9438 0.9438 1.5053 1.5053 1.7006 1.7006 2.1745 2.1745 3.8620 3.8620 3.9215 3.9215 4.1278 4.1278 4.7181 4.7181 5.1565 5.1565 9.9721 9.9721 12.0263 12.0263 12.5889 12.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4168-1.0203 ( 2966 PWs) bands (ev): -9.9074 -9.9074 -9.8706 -9.8706 -0.0834 -0.0834 0.4506 0.4506 0.8001 0.8001 1.3520 1.3520 1.8604 1.8604 1.9141 1.9141 3.8312 3.8312 3.9632 3.9632 4.1048 4.1048 4.8125 4.8125 4.9806 4.9806 9.9814 9.9814 12.0608 12.0608 12.7537 12.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9635 0.9635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4168-0.7653 ( 2960 PWs) bands (ev): -10.0625 -10.0625 -9.8232 -9.8232 -0.0494 -0.0494 0.5286 0.5286 0.9438 0.9438 1.5053 1.5053 1.7006 1.7006 2.1745 2.1745 3.8620 3.8620 3.9215 3.9215 4.1278 4.1278 4.7181 4.7181 5.1565 5.1565 9.9721 9.9721 12.0263 12.0263 12.5889 12.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4168-0.5102 ( 2954 PWs) bands (ev): -10.2935 -10.2935 -9.8416 -9.8416 0.1007 0.1007 0.5605 0.5605 1.1922 1.1922 1.5834 1.5834 2.1204 2.1204 2.5704 2.5704 3.7890 3.7890 3.9813 3.9813 4.1238 4.1238 4.8437 4.8437 5.2033 5.2033 9.8354 9.8354 11.0588 11.0588 12.7275 12.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4168-0.2551 ( 2956 PWs) bands (ev): -10.4873 -10.4873 -9.8842 -9.8842 0.0316 0.0316 0.8978 0.8978 1.3728 1.3728 1.7218 1.7218 2.5704 2.5704 2.9548 2.9548 3.7208 3.7208 3.9928 3.9928 4.1275 4.1275 4.9935 4.9935 5.1183 5.1183 9.7557 9.7557 10.4915 10.4915 12.4316 12.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.9105 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3793-0.2321 ( 2959 PWs) bands (ev): -10.4808 -10.4808 -9.8926 -9.8926 0.0517 0.0517 0.9404 0.9404 1.3434 1.3434 1.7381 1.7381 2.5427 2.5427 2.9418 2.9418 3.7213 3.7213 3.9983 3.9983 4.1597 4.1597 4.8662 4.8662 5.0973 5.0973 9.8200 9.8200 10.8232 10.8232 12.5339 12.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3793 0.0229 ( 2955 PWs) bands (ev): -10.5468 -10.5468 -9.9233 -9.9233 -0.0083 -0.0083 1.1257 1.1257 1.6166 1.6166 1.7193 1.7193 2.5402 2.5402 3.0891 3.0891 3.7778 3.7778 4.0061 4.0061 4.1509 4.1509 4.9417 4.9417 5.0360 5.0360 9.7986 9.7986 11.2416 11.2416 11.5648 11.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3793 0.2780 ( 2942 PWs) bands (ev): -10.4657 -10.4657 -9.9106 -9.9106 0.0651 0.0651 0.8023 0.8023 1.4836 1.4836 1.7303 1.7303 2.5602 2.5602 2.9314 2.9314 3.7126 3.7126 3.9839 3.9839 4.1163 4.1163 5.0217 5.0217 5.1607 5.1607 9.7115 9.7115 10.3562 10.3562 12.3818 12.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5626 0.5626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3793 0.5331 ( 2944 PWs) bands (ev): -10.2702 -10.2702 -9.8679 -9.8679 0.0461 0.0461 0.4456 0.4456 1.4056 1.4056 1.6190 1.6190 2.1066 2.1066 2.6010 2.6010 3.7838 3.7838 3.9731 3.9731 4.1035 4.1035 4.9270 4.9270 5.1474 5.1474 9.6871 9.6871 10.9149 10.9149 12.6981 12.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3793-1.2525 ( 2964 PWs) bands (ev): -10.0436 -10.0436 -9.8427 -9.8427 -0.1183 -0.1183 0.4063 0.4063 1.0262 1.0262 1.5589 1.5589 1.8241 1.8241 2.2146 2.2146 3.8586 3.8586 3.9183 3.9183 4.1075 4.1075 4.8074 4.8074 5.0619 5.0619 9.8421 9.8421 11.7300 11.7300 12.3186 12.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3793-0.9974 ( 2975 PWs) bands (ev): -9.9126 -9.9126 -9.8651 -9.8651 -0.1122 -0.1122 0.4253 0.4253 0.8273 0.8273 1.3669 1.3669 1.8287 1.8287 1.9785 1.9785 3.8294 3.8294 3.9616 3.9616 4.1028 4.1028 4.8006 4.8006 5.0130 5.0130 9.9220 9.9220 11.7559 11.7559 12.9297 12.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7085 0.7085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3793-0.7423 ( 2956 PWs) bands (ev): -10.0695 -10.0695 -9.8159 -9.8159 -0.0187 -0.0187 0.5930 0.5930 0.9109 0.9109 1.4710 1.4710 1.6329 1.6329 2.1703 2.1703 3.8632 3.8632 3.9227 3.9227 4.1378 4.1378 4.6808 4.6808 5.1972 5.1972 10.0230 10.0230 11.9581 11.9581 13.1681 13.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3793-0.4872 ( 2964 PWs) bands (ev): -10.2947 -10.2947 -9.8407 -9.8407 0.1249 0.1249 0.6798 0.6798 1.0457 1.0457 1.5946 1.5946 2.1049 2.1049 2.5547 2.5547 3.7894 3.7894 3.9857 3.9857 4.1462 4.1462 4.7892 4.7892 5.1635 5.1635 9.9537 9.9537 11.3653 11.3653 12.6639 12.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1522-0.3482 ( 2955 PWs) bands (ev): -10.5468 -10.5468 -9.9233 -9.9233 -0.0083 -0.0083 1.1257 1.1257 1.6166 1.6166 1.7193 1.7193 2.5402 2.5402 3.0891 3.0891 3.7778 3.7778 4.0061 4.0061 4.1509 4.1509 4.9417 4.9417 5.0360 5.0360 9.7986 9.7986 11.2416 11.2416 11.5648 11.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.3101 0.3101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1522-0.0931 ( 2940 PWs) bands (ev): -10.6961 -10.6961 -10.0005 -10.0005 -0.1608 -0.1608 1.4382 1.4382 1.7540 1.7540 2.4055 2.4055 2.9553 2.9553 3.2795 3.2795 3.7428 3.7428 3.8988 3.8988 4.1414 4.1414 4.9538 4.9538 5.2120 5.2120 9.1518 9.1518 10.5826 10.5826 12.0961 12.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1522 0.1620 ( 2940 PWs) bands (ev): -10.6812 -10.6812 -10.0197 -10.0197 -0.0940 -0.0940 1.4441 1.4441 1.7414 1.7414 2.3330 2.3330 2.9786 2.9786 3.2035 3.2035 3.7400 3.7400 3.9027 3.9027 4.1205 4.1205 5.0324 5.0324 5.2181 5.2181 9.2376 9.2376 10.5180 10.5180 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3683 0.3683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1522 0.4170 ( 2950 PWs) bands (ev): -10.5060 -10.5060 -9.9739 -9.9739 0.1141 0.1141 1.0434 1.0434 1.6641 1.6641 1.7571 1.7571 2.5045 2.5045 2.9909 2.9909 3.7731 3.7731 3.9879 3.9879 4.1798 4.1798 4.8704 4.8704 5.0588 5.0588 9.9293 9.9293 11.2911 11.2911 11.8096 11.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1522-1.3686 ( 2956 PWs) bands (ev): -10.2368 -10.2368 -9.9066 -9.9066 0.0213 0.0213 0.5866 0.5866 1.3324 1.3324 1.6921 1.6921 2.0545 2.0545 2.5967 2.5967 3.7755 3.7755 3.9780 3.9780 4.1510 4.1510 4.7740 4.7740 5.0248 5.0248 9.8534 9.8534 11.8780 11.8780 12.1107 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5060 0.5060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1522-1.1135 ( 2966 PWs) bands (ev): -9.9963 -9.9963 -9.8910 -9.8910 -0.3651 -0.3651 0.3566 0.3566 1.4219 1.4219 1.7011 1.7011 1.8513 1.8513 2.1403 2.1403 3.7742 3.7742 3.9048 3.9048 4.0670 4.0670 4.9458 4.9458 5.0112 5.0112 9.4640 9.4640 11.6079 11.6079 11.9784 11.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.7351 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1522-0.8584 ( 2964 PWs) bands (ev): -10.0503 -10.0503 -9.8341 -9.8341 -0.3210 -0.3210 0.3697 0.3697 1.3733 1.3733 1.6202 1.6202 1.8088 1.8088 2.1509 2.1509 3.7835 3.7835 3.9059 3.9059 4.0699 4.0699 4.8891 4.8891 5.1969 5.1969 9.4380 9.4380 11.2976 11.2976 12.5316 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1522-0.6033 ( 2954 PWs) bands (ev): -10.2935 -10.2935 -9.8416 -9.8416 0.1007 0.1007 0.5605 0.5605 1.1922 1.1922 1.5834 1.5834 2.1204 2.1204 2.5704 2.5704 3.7890 3.7890 3.9813 3.9813 4.1238 4.1238 4.8437 4.8437 5.2033 5.2033 9.8354 9.8354 11.0588 11.0588 12.7275 12.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0750-0.4643 ( 2942 PWs) bands (ev): -10.4657 -10.4657 -9.9106 -9.9106 0.0651 0.0651 0.8023 0.8023 1.4836 1.4836 1.7303 1.7303 2.5602 2.5602 2.9314 2.9314 3.7126 3.7126 3.9839 3.9839 4.1163 4.1163 5.0217 5.0217 5.1607 5.1607 9.7115 9.7115 10.3562 10.3562 12.3818 12.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5626 0.5626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0750-0.2092 ( 2940 PWs) bands (ev): -10.6812 -10.6812 -10.0197 -10.0197 -0.0940 -0.0940 1.4441 1.4441 1.7414 1.7414 2.3330 2.3330 2.9786 2.9786 3.2035 3.2035 3.7400 3.7400 3.9027 3.9027 4.1205 4.1205 5.0324 5.0324 5.2181 5.2181 9.2376 9.2376 10.5180 10.5180 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3683 0.3683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0750 0.0459 ( 2930 PWs) bands (ev): -10.7502 -10.7502 -10.0835 -10.0835 -0.1054 -0.1054 1.6493 1.6493 1.8096 1.8096 2.6589 2.6589 3.2444 3.2444 3.4941 3.4941 3.6670 3.6670 3.6909 3.6909 3.9804 3.9804 5.2268 5.2268 5.3563 5.3563 8.8618 8.8618 9.9259 9.9259 12.7781 12.7789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0750 0.3010 ( 2942 PWs) bands (ev): -10.6444 -10.6444 -10.0666 -10.0666 0.0774 0.0774 1.3945 1.3945 1.7673 1.7673 2.3366 2.3366 2.8392 2.8392 3.0759 3.0759 3.7326 3.7326 3.8911 3.8911 4.1761 4.1761 4.9337 4.9337 5.2447 5.2447 9.5404 9.5404 10.6686 10.6686 12.3439 12.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0750-1.4846 ( 2955 PWs) bands (ev): -10.4007 -10.4007 -9.9887 -9.9887 0.1631 0.1631 0.8498 0.8498 1.5325 1.5325 1.8060 1.8060 2.4387 2.4387 2.8395 2.8395 3.6940 3.6940 3.9873 3.9873 4.2341 4.2341 4.6242 4.6242 5.1632 5.1632 9.7990 9.7990 11.4736 11.4736 12.6486 12.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0750-1.2295 ( 2959 PWs) bands (ev): -10.1199 -10.1199 -9.9198 -9.9198 -0.3133 -0.3133 0.4101 0.4101 1.5549 1.5549 1.8334 1.8334 2.1051 2.1051 2.4415 2.4415 3.6532 3.6532 3.9259 3.9259 4.1058 4.1058 4.8319 4.8319 5.1688 5.1688 9.1748 9.1748 11.1330 11.1330 12.1595 12.1595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0750-0.9745 ( 2962 PWs) bands (ev): -10.0121 -10.0121 -9.8715 -9.8715 -0.5729 -0.5729 0.2328 0.2328 1.6822 1.6822 1.8334 1.8334 1.9538 1.9538 2.2257 2.2257 3.6413 3.6413 3.8807 3.8807 4.0287 4.0287 5.0926 5.0926 5.2033 5.2033 8.8448 8.8448 10.6966 10.6966 12.2012 12.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0750-0.7194 ( 2950 PWs) bands (ev): -10.1964 -10.1964 -9.8352 -9.8352 -0.2197 -0.2197 0.2983 0.2983 1.3980 1.3980 1.7416 1.7416 2.2096 2.2096 2.4457 2.4457 3.6719 3.6719 3.9246 3.9246 4.0727 4.0727 5.1252 5.1252 5.2300 5.2300 9.0909 9.0909 10.4797 10.4797 12.4529 12.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3021-0.5804 ( 2944 PWs) bands (ev): -10.2702 -10.2702 -9.8679 -9.8679 0.0461 0.0461 0.4456 0.4456 1.4056 1.4056 1.6190 1.6190 2.1066 2.1066 2.6010 2.6010 3.7838 3.7838 3.9731 3.9731 4.1035 4.1035 4.9270 4.9270 5.1474 5.1474 9.6871 9.6871 10.9149 10.9149 12.6981 12.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3021-0.3253 ( 2950 PWs) bands (ev): -10.5060 -10.5060 -9.9739 -9.9739 0.1141 0.1141 1.0434 1.0434 1.6641 1.6641 1.7571 1.7571 2.5045 2.5045 2.9909 2.9909 3.7731 3.7731 3.9879 3.9879 4.1798 4.1798 4.8704 4.8704 5.0588 5.0588 9.9293 9.9293 11.2911 11.2911 11.8096 11.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0777 0.0777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3021-0.0702 ( 2942 PWs) bands (ev): -10.6444 -10.6444 -10.0666 -10.0666 0.0774 0.0774 1.3945 1.3945 1.7673 1.7673 2.3366 2.3366 2.8392 2.8392 3.0759 3.0759 3.7326 3.7326 3.8911 3.8911 4.1761 4.1761 4.9337 4.9337 5.2447 5.2447 9.5404 9.5404 10.6686 10.6686 12.3439 12.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3021 0.1849 ( 2951 PWs) bands (ev): -10.6261 -10.6261 -10.0893 -10.0893 0.1679 0.1679 1.3648 1.3648 1.7512 1.7512 2.3004 2.3004 2.8072 2.8072 3.0400 3.0400 3.7349 3.7349 3.8881 3.8881 4.1546 4.1546 5.0096 5.0096 5.2498 5.2498 9.6646 9.6646 10.5769 10.5769 12.1382 12.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7579 0.7579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3021-1.6007 ( 2953 PWs) bands (ev): -10.4559 -10.4559 -10.0337 -10.0337 0.2716 0.2716 0.9070 0.9070 1.7102 1.7102 1.8685 1.8685 2.4535 2.4535 2.8396 2.8396 3.7696 3.7696 3.9709 3.9709 4.2092 4.2092 4.7982 4.7982 5.1014 5.1014 10.0493 10.0493 11.4048 11.4048 12.1185 12.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3021-1.3456 ( 2958 PWs) bands (ev): -10.2026 -10.2026 -9.9438 -9.9438 -0.0256 -0.0256 0.4769 0.4769 1.5339 1.5339 1.7625 1.7625 2.0203 2.0203 2.6152 2.6152 3.7687 3.7687 3.9676 3.9676 4.1324 4.1324 4.7891 4.7891 5.0412 5.0412 9.6733 9.6733 11.5799 11.5799 12.1067 12.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2349 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3021-1.0905 ( 2960 PWs) bands (ev): -10.0006 -10.0006 -9.8850 -9.8850 -0.4550 -0.4550 0.2706 0.2706 1.5267 1.5267 1.6881 1.6881 1.9434 1.9434 2.2420 2.2420 3.7575 3.7575 3.9024 3.9024 4.0570 4.0570 4.9854 4.9854 5.0916 5.0916 9.1459 9.1459 11.1782 11.1782 12.0519 12.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3021-0.8354 ( 2965 PWs) bands (ev): -10.0521 -10.0521 -9.8306 -9.8306 -0.4146 -0.4146 0.2736 0.2736 1.4650 1.4650 1.6727 1.6727 1.9054 1.9054 2.2033 2.2033 3.7688 3.7688 3.9034 3.9034 4.0590 4.0590 4.9630 4.9630 5.2468 5.2468 9.1507 9.1507 10.9439 10.9439 12.3769 12.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2879 0.2321 ( 2964 PWs) bands (ev): -10.0436 -10.0436 -9.8427 -9.8427 -0.1183 -0.1183 0.4063 0.4063 1.0262 1.0262 1.5589 1.5589 1.8241 1.8241 2.2146 2.2146 3.8586 3.8586 3.9183 3.9183 4.1075 4.1075 4.8074 4.8074 5.0619 5.0619 9.8421 9.8421 11.7300 11.7300 12.3185 12.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2879 0.4872 ( 2956 PWs) bands (ev): -10.2368 -10.2368 -9.9066 -9.9066 0.0213 0.0213 0.5866 0.5866 1.3324 1.3324 1.6921 1.6921 2.0545 2.0545 2.5967 2.5967 3.7755 3.7755 3.9780 3.9780 4.1510 4.1510 4.7740 4.7740 5.0248 5.0248 9.8534 9.8534 11.8780 11.8780 12.1107 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5060 0.5060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2879 0.7423 ( 2955 PWs) bands (ev): -10.4007 -10.4007 -9.9887 -9.9887 0.1631 0.1631 0.8498 0.8498 1.5325 1.5325 1.8060 1.8060 2.4387 2.4387 2.8395 2.8395 3.6940 3.6940 3.9873 3.9873 4.2341 4.2341 4.6242 4.6242 5.1632 5.1632 9.7990 9.7990 11.4736 11.4736 12.6486 12.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2879 0.9974 ( 2953 PWs) bands (ev): -10.4559 -10.4559 -10.0337 -10.0337 0.2716 0.2716 0.9070 0.9070 1.7102 1.7102 1.8685 1.8685 2.4535 2.4535 2.8396 2.8396 3.7696 3.7696 3.9709 3.9709 4.2092 4.2092 4.7982 4.7982 5.1014 5.1014 10.0493 10.0493 11.4048 11.4048 12.1185 12.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2879-0.7882 ( 2954 PWs) bands (ev): -10.3779 -10.3779 -10.0143 -10.0143 0.2356 0.2356 0.6176 0.6176 1.7323 1.7323 1.8491 1.8491 2.4522 2.4522 2.7420 2.7420 3.6912 3.6912 3.9742 3.9742 4.1605 4.1605 4.8146 4.8146 5.2147 5.2147 9.6874 9.6874 10.9359 10.9359 12.3325 12.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2879-0.5331 ( 2950 PWs) bands (ev): -10.2005 -10.2005 -9.9457 -9.9457 -0.0323 -0.0323 0.3991 0.3991 1.5954 1.5954 1.8199 1.8199 2.0073 2.0073 2.6167 2.6167 3.7694 3.7694 3.9612 3.9612 4.1104 4.1104 4.8691 4.8691 5.0536 5.0536 9.5610 9.5610 11.2080 11.2080 12.2273 12.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1097 0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2879-0.2780 ( 2960 PWs) bands (ev): -10.0077 -10.0077 -9.8796 -9.8796 -0.2061 -0.2061 0.2749 0.2749 1.1792 1.1792 1.5474 1.5474 1.9238 1.9238 2.3516 2.3516 3.8525 3.8525 3.9130 3.9130 4.0851 4.0851 4.9187 4.9187 4.9532 4.9532 9.6572 9.6572 10.9901 10.9901 12.4664 12.4664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2879-0.0229 ( 2970 PWs) bands (ev): -9.9286 -9.9286 -9.8475 -9.8475 -0.2405 -0.2405 0.3897 0.3897 0.8219 0.8219 1.4076 1.4076 1.9739 1.9739 2.0720 2.0720 3.8189 3.8189 3.9550 3.9550 4.0899 4.0899 4.8649 4.8649 5.0316 5.0316 9.6159 9.6159 11.4605 11.4605 12.2634 12.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3830 0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0608 0.1161 ( 2975 PWs) bands (ev): -9.9126 -9.9126 -9.8651 -9.8651 -0.1122 -0.1122 0.4253 0.4253 0.8273 0.8273 1.3669 1.3669 1.8287 1.8287 1.9785 1.9785 3.8294 3.8294 3.9616 3.9616 4.1028 4.1028 4.8006 4.8006 5.0130 5.0130 9.9220 9.9220 11.7559 11.7559 12.9297 12.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7085 0.7085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0608 0.3712 ( 2966 PWs) bands (ev): -9.9963 -9.9963 -9.8910 -9.8910 -0.3651 -0.3651 0.3566 0.3566 1.4219 1.4219 1.7011 1.7011 1.8513 1.8513 2.1403 2.1403 3.7742 3.7742 3.9048 3.9048 4.0670 4.0670 4.9458 4.9458 5.0112 5.0112 9.4640 9.4640 11.6079 11.6079 11.9784 11.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.7351 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0608 0.6262 ( 2959 PWs) bands (ev): -10.1199 -10.1199 -9.9198 -9.9198 -0.3133 -0.3133 0.4101 0.4101 1.5549 1.5549 1.8334 1.8334 2.1051 2.1051 2.4415 2.4415 3.6532 3.6532 3.9259 3.9259 4.1058 4.1058 4.8319 4.8319 5.1688 5.1688 9.1748 9.1748 11.1330 11.1330 12.1595 12.1595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0608 0.8813 ( 2958 PWs) bands (ev): -10.2026 -10.2026 -9.9438 -9.9438 -0.0256 -0.0256 0.4769 0.4769 1.5339 1.5339 1.7625 1.7625 2.0203 2.0203 2.6152 2.6152 3.7687 3.7687 3.9676 3.9676 4.1324 4.1324 4.7891 4.7891 5.0412 5.0412 9.6733 9.6733 11.5799 11.5799 12.1067 12.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2349 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0608-0.9043 ( 2950 PWs) bands (ev): -10.2005 -10.2005 -9.9457 -9.9457 -0.0323 -0.0323 0.3991 0.3991 1.5954 1.5954 1.8199 1.8199 2.0073 2.0073 2.6167 2.6167 3.7694 3.7694 3.9612 3.9612 4.1104 4.1104 4.8691 4.8691 5.0536 5.0536 9.5610 9.5610 11.2080 11.2080 12.2273 12.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1097 0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0608-0.6492 ( 2953 PWs) bands (ev): -10.1170 -10.1170 -9.9217 -9.9217 -0.3736 -0.3736 0.2996 0.2996 1.7226 1.7226 1.9007 1.9007 2.0939 2.0939 2.4678 2.4678 3.6373 3.6373 3.9211 3.9211 4.0875 4.0875 4.9439 4.9439 5.2231 5.2231 8.9085 8.9085 10.8247 10.8247 11.9858 11.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0608-0.3941 ( 2960 PWs) bands (ev): -10.0006 -10.0006 -9.8850 -9.8850 -0.4550 -0.4550 0.2706 0.2706 1.5267 1.5267 1.6881 1.6881 1.9434 1.9434 2.2420 2.2420 3.7575 3.7575 3.9024 3.9024 4.0570 4.0570 4.9854 4.9854 5.0916 5.0916 9.1459 9.1459 11.1782 11.1782 12.0519 12.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0608-0.1390 ( 2971 PWs) bands (ev): -9.9217 -9.9217 -9.8552 -9.8552 -0.1784 -0.1784 0.3917 0.3917 0.8562 0.8562 1.3749 1.3749 1.8889 1.8889 2.0341 2.0341 3.8246 3.8246 3.9582 3.9582 4.0969 4.0969 4.8117 4.8117 5.0469 5.0469 9.7796 9.7796 11.4485 11.4485 12.6618 12.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1676 0.1676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8336-0.0000 ( 2956 PWs) bands (ev): -10.0695 -10.0695 -9.8159 -9.8159 -0.0187 -0.0187 0.5930 0.5930 0.9109 0.9109 1.4710 1.4710 1.6329 1.6329 2.1703 2.1703 3.8632 3.8632 3.9227 3.9227 4.1378 4.1378 4.6808 4.6808 5.1972 5.1972 10.0230 10.0230 11.9581 11.9581 13.1681 13.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8336 0.2551 ( 2964 PWs) bands (ev): -10.0503 -10.0503 -9.8341 -9.8341 -0.3210 -0.3210 0.3697 0.3697 1.3733 1.3733 1.6202 1.6202 1.8088 1.8088 2.1509 2.1509 3.7835 3.7835 3.9059 3.9059 4.0699 4.0699 4.8891 4.8891 5.1969 5.1969 9.4380 9.4380 11.2976 11.2976 12.5317 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8336 0.5102 ( 2962 PWs) bands (ev): -10.0121 -10.0121 -9.8715 -9.8715 -0.5729 -0.5729 0.2328 0.2328 1.6822 1.6822 1.8334 1.8334 1.9538 1.9538 2.2257 2.2257 3.6413 3.6413 3.8807 3.8807 4.0287 4.0287 5.0926 5.0926 5.2033 5.2033 8.8448 8.8448 10.6966 10.6966 12.2012 12.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8336 0.7653 ( 2960 PWs) bands (ev): -10.0006 -10.0006 -9.8850 -9.8850 -0.4550 -0.4550 0.2706 0.2706 1.5267 1.5267 1.6881 1.6881 1.9434 1.9434 2.2420 2.2420 3.7575 3.7575 3.9024 3.9024 4.0570 4.0570 4.9854 4.9854 5.0916 5.0916 9.1459 9.1459 11.1782 11.1782 12.0519 12.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8336-1.0203 ( 2960 PWs) bands (ev): -10.0077 -10.0077 -9.8796 -9.8796 -0.2061 -0.2061 0.2749 0.2749 1.1792 1.1792 1.5474 1.5474 1.9238 1.9238 2.3516 2.3516 3.8525 3.8525 3.9130 3.9130 4.0851 4.0851 4.9187 4.9187 4.9532 4.9532 9.6572 9.6572 10.9901 10.9901 12.4664 12.4664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8336-0.7653 ( 2960 PWs) bands (ev): -10.0006 -10.0006 -9.8850 -9.8850 -0.4550 -0.4550 0.2706 0.2706 1.5267 1.5267 1.6881 1.6881 1.9434 1.9434 2.2420 2.2420 3.7575 3.7575 3.9024 3.9024 4.0570 4.0570 4.9854 4.9854 5.0916 5.0916 9.1459 9.1459 11.1782 11.1782 12.0519 12.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8336-0.5102 ( 2962 PWs) bands (ev): -10.0121 -10.0121 -9.8715 -9.8715 -0.5729 -0.5729 0.2328 0.2328 1.6822 1.6822 1.8334 1.8334 1.9538 1.9538 2.2257 2.2257 3.6413 3.6413 3.8807 3.8807 4.0287 4.0287 5.0926 5.0926 5.2033 5.2033 8.8448 8.8448 10.6966 10.6966 12.2012 12.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8336-0.2551 ( 2964 PWs) bands (ev): -10.0503 -10.0503 -9.8341 -9.8341 -0.3210 -0.3210 0.3697 0.3697 1.3733 1.3733 1.6202 1.6202 1.8088 1.8088 2.1509 2.1509 3.7835 3.7835 3.9059 3.9059 4.0699 4.0699 4.8891 4.8891 5.1969 5.1969 9.4380 9.4380 11.2976 11.2976 12.5317 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6065-0.1161 ( 2964 PWs) bands (ev): -10.2947 -10.2947 -9.8407 -9.8407 0.1249 0.1249 0.6798 0.6798 1.0457 1.0457 1.5946 1.5946 2.1049 2.1049 2.5547 2.5547 3.7894 3.7894 3.9857 3.9857 4.1462 4.1462 4.7892 4.7892 5.1635 5.1635 9.9537 9.9537 11.3653 11.3653 12.6639 12.6639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6065 0.1390 ( 2954 PWs) bands (ev): -10.2935 -10.2935 -9.8416 -9.8416 0.1007 0.1007 0.5605 0.5605 1.1922 1.1922 1.5834 1.5834 2.1204 2.1204 2.5704 2.5704 3.7890 3.7890 3.9813 3.9813 4.1238 4.1238 4.8437 4.8437 5.2033 5.2033 9.8354 9.8354 11.0588 11.0588 12.7275 12.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6065 0.3941 ( 2950 PWs) bands (ev): -10.1964 -10.1964 -9.8352 -9.8352 -0.2197 -0.2197 0.2983 0.2983 1.3980 1.3980 1.7416 1.7416 2.2096 2.2096 2.4457 2.4457 3.6719 3.6719 3.9246 3.9246 4.0727 4.0727 5.1252 5.1252 5.2300 5.2300 9.0909 9.0909 10.4797 10.4797 12.4529 12.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6065 0.6492 ( 2965 PWs) bands (ev): -10.0521 -10.0521 -9.8306 -9.8306 -0.4146 -0.4146 0.2736 0.2736 1.4650 1.4650 1.6727 1.6727 1.9054 1.9054 2.2033 2.2033 3.7688 3.7688 3.9034 3.9034 4.0590 4.0590 4.9630 4.9630 5.2468 5.2468 9.1507 9.1507 10.9439 10.9439 12.3769 12.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6065-1.1364 ( 2970 PWs) bands (ev): -9.9286 -9.9286 -9.8475 -9.8475 -0.2405 -0.2405 0.3897 0.3897 0.8219 0.8219 1.4076 1.4076 1.9739 1.9739 2.0720 2.0720 3.8189 3.8189 3.9550 3.9550 4.0899 4.0899 4.8649 4.8649 5.0316 5.0316 9.6159 9.6159 11.4605 11.4605 12.2634 12.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3830 0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6065-0.8813 ( 2971 PWs) bands (ev): -9.9217 -9.9217 -9.8552 -9.8552 -0.1784 -0.1784 0.3917 0.3917 0.8562 0.8562 1.3749 1.3749 1.8889 1.8889 2.0341 2.0341 3.8246 3.8246 3.9582 3.9582 4.0969 4.0969 4.8117 4.8117 5.0469 5.0469 9.7796 9.7796 11.4485 11.4485 12.6618 12.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1676 0.1676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6065-0.6262 ( 2964 PWs) bands (ev): -10.0503 -10.0503 -9.8341 -9.8341 -0.3210 -0.3210 0.3697 0.3697 1.3733 1.3733 1.6202 1.6202 1.8088 1.8088 2.1509 2.1509 3.7835 3.7835 3.9059 3.9059 4.0699 4.0699 4.8891 4.8891 5.1969 5.1969 9.4380 9.4380 11.2976 11.2976 12.5317 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6065-0.3712 ( 2962 PWs) bands (ev): -10.1982 -10.1982 -9.8345 -9.8345 -0.1395 -0.1395 0.4315 0.4315 1.1741 1.1741 1.7245 1.7245 2.1916 2.1916 2.4235 2.4235 3.6831 3.6831 3.9294 3.9294 4.0858 4.0858 5.0420 5.0420 5.1382 5.1382 9.3435 9.3435 10.8097 10.8097 12.7764 12.7764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2247 0.2247 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5690-0.3482 ( 2960 PWs) bands (ev): -10.1809 -10.1809 -9.8545 -9.8545 -0.1355 -0.1355 0.5361 0.5361 1.1170 1.1170 1.7381 1.7381 2.1539 2.1539 2.4100 2.4100 3.6840 3.6840 3.9322 3.9322 4.1020 4.1020 4.9136 4.9136 5.0990 5.0990 9.5165 9.5165 11.0126 11.0126 12.8671 12.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5690-0.0931 ( 2960 PWs) bands (ev): -10.2735 -10.2735 -9.8652 -9.8652 0.0880 0.0880 0.6846 0.6846 1.1117 1.1117 1.6344 1.6344 2.0831 2.0831 2.5666 2.5666 3.7843 3.7843 3.9849 3.9849 4.1567 4.1567 4.7760 4.7760 5.0734 5.0734 9.9721 9.9721 11.6938 11.6938 12.4932 12.4932 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 0.0279 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5690 0.1620 ( 2944 PWs) bands (ev): -10.2702 -10.2702 -9.8679 -9.8679 0.0461 0.0461 0.4456 0.4456 1.4056 1.4056 1.6190 1.6190 2.1066 2.1066 2.6010 2.6010 3.7838 3.7838 3.9731 3.9731 4.1035 4.1035 4.9270 4.9270 5.1474 5.1474 9.6871 9.6871 10.9149 10.9149 12.6981 12.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5690 0.4170 ( 2951 PWs) bands (ev): -10.1762 -10.1762 -9.8567 -9.8567 -0.3139 -0.3139 0.2234 0.2234 1.6280 1.6280 1.8028 1.8028 2.1830 2.1830 2.4670 2.4670 3.6542 3.6542 3.9204 3.9204 4.0674 4.0674 5.1587 5.1587 5.2704 5.2704 8.8805 8.8805 10.3104 10.3104 12.1312 12.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5690-1.3686 ( 2962 PWs) bands (ev): -10.0415 -10.0415 -9.8409 -9.8409 -0.4850 -0.4850 0.2160 0.2160 1.4972 1.4972 1.7302 1.7302 1.9853 1.9853 2.2732 2.2732 3.7528 3.7528 3.9014 3.9014 4.0514 4.0514 5.0376 5.0376 5.2198 5.2198 8.9516 8.9516 10.7835 10.7835 12.1073 12.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2858 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5690-1.1135 ( 2966 PWs) bands (ev): -9.9311 -9.9311 -9.8446 -9.8446 -0.2652 -0.2652 0.3990 0.3990 0.7881 0.7881 1.4355 1.4355 1.9900 1.9900 2.1021 2.1021 3.8163 3.8163 3.9538 3.9538 4.0869 4.0869 4.9123 4.9123 4.9980 4.9980 9.5380 9.5380 11.7160 11.7160 11.8824 11.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8797 0.8797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5690-0.8584 ( 2975 PWs) bands (ev): -9.9126 -9.9126 -9.8651 -9.8651 -0.1122 -0.1122 0.4253 0.4253 0.8273 0.8273 1.3669 1.3669 1.8287 1.8287 1.9785 1.9785 3.8294 3.8294 3.9616 3.9616 4.1028 4.1028 4.8006 4.8006 5.0130 5.0130 9.9220 9.9220 11.7559 11.7559 12.9297 12.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7085 0.7085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5690-0.6033 ( 2968 PWs) bands (ev): -10.0363 -10.0363 -9.8501 -9.8501 -0.2594 -0.2594 0.4465 0.4465 1.2658 1.2658 1.6551 1.6551 1.7405 1.7405 2.1133 2.1133 3.7901 3.7901 3.9073 3.9073 4.0773 4.0773 4.8632 4.8632 5.0979 5.0979 9.6743 9.6743 11.5837 11.5837 12.5542 12.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3418-0.4643 ( 2960 PWs) bands (ev): -10.2735 -10.2735 -9.8652 -9.8652 0.0880 0.0880 0.6846 0.6846 1.1117 1.1117 1.6344 1.6344 2.0831 2.0831 2.5666 2.5666 3.7843 3.7843 3.9849 3.9849 4.1567 4.1567 4.7760 4.7760 5.0734 5.0734 9.9721 9.9721 11.6938 11.6938 12.4932 12.4932 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 0.0279 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3418-0.2092 ( 2969 PWs) bands (ev): -10.4480 -10.4480 -9.9328 -9.9328 0.1018 0.1018 0.9400 0.9400 1.3829 1.3829 1.7707 1.7707 2.4907 2.4907 2.9094 2.9094 3.7102 3.7102 3.9960 3.9960 4.2070 4.2070 4.7040 4.7040 5.1190 5.1190 9.8439 9.8439 11.2055 11.2055 12.7379 12.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3418 0.0459 ( 2950 PWs) bands (ev): -10.5060 -10.5060 -9.9739 -9.9739 0.1141 0.1141 1.0434 1.0434 1.6641 1.6641 1.7571 1.7571 2.5045 2.5045 2.9909 2.9909 3.7731 3.7731 3.9879 3.9879 4.1798 4.1798 4.8704 4.8704 5.0588 5.0588 9.9293 9.9293 11.2911 11.2911 11.8096 11.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3418 0.3010 ( 2952 PWs) bands (ev): -10.4228 -10.4228 -9.9621 -9.9621 0.1515 0.1515 0.6804 0.6804 1.6434 1.6434 1.7708 1.7708 2.5153 2.5153 2.8446 2.8446 3.7016 3.7016 3.9764 3.9764 4.1282 4.1282 4.9477 4.9477 5.1964 5.1964 9.6897 9.6897 10.5177 10.5177 12.3468 12.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3418-1.4846 ( 2952 PWs) bands (ev): -10.2328 -10.2328 -9.9100 -9.9100 -0.0036 -0.0036 0.3849 0.3849 1.5485 1.5485 1.7353 1.7353 2.0564 2.0564 2.6179 2.6179 3.7760 3.7760 3.9640 3.9640 4.0983 4.0983 4.9780 4.9780 5.0438 5.0438 9.5746 9.5746 10.9712 10.9712 12.4294 12.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.2023 0.2023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3418-1.2295 ( 2970 PWs) bands (ev): -10.0200 -10.0200 -9.8670 -9.8670 -0.1814 -0.1814 0.3100 0.3100 1.1264 1.1264 1.5652 1.5652 1.8996 1.8996 2.3037 2.3037 3.8545 3.8545 3.9146 3.9146 4.0910 4.0910 4.8956 4.8956 4.9740 4.9740 9.7099 9.7099 11.1947 11.1947 12.4385 12.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3418-0.9745 ( 2971 PWs) bands (ev): -9.9217 -9.9217 -9.8552 -9.8552 -0.1784 -0.1784 0.3917 0.3917 0.8562 0.8562 1.3749 1.3749 1.8889 1.8889 2.0341 2.0341 3.8246 3.8246 3.9582 3.9582 4.0969 4.0969 4.8117 4.8117 5.0469 5.0469 9.7796 9.7796 11.4485 11.4485 12.6617 12.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1676 0.1676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3418-0.7194 ( 2960 PWs) bands (ev): -10.0625 -10.0625 -9.8232 -9.8232 -0.0494 -0.0494 0.5286 0.5286 0.9438 0.9438 1.5053 1.5053 1.7006 1.7006 2.1745 2.1745 3.8620 3.8620 3.9215 3.9215 4.1278 4.1278 4.7181 4.7181 5.1565 5.1565 9.9721 9.9721 12.0263 12.0263 12.5889 12.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-0.5804 ( 2944 PWs) bands (ev): -10.2702 -10.2702 -9.8679 -9.8679 0.0461 0.0461 0.4456 0.4456 1.4056 1.4056 1.6190 1.6190 2.1066 2.1066 2.6010 2.6010 3.7838 3.7838 3.9731 3.9731 4.1035 4.1035 4.9270 4.9270 5.1474 5.1474 9.6871 9.6871 10.9149 10.9149 12.6981 12.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-0.3253 ( 2950 PWs) bands (ev): -10.5060 -10.5060 -9.9739 -9.9739 0.1141 0.1141 1.0434 1.0434 1.6641 1.6641 1.7571 1.7571 2.5045 2.5045 2.9909 2.9909 3.7731 3.7731 3.9879 3.9879 4.1798 4.1798 4.8704 4.8704 5.0588 5.0588 9.9293 9.9293 11.2911 11.2911 11.8096 11.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-0.0702 ( 2942 PWs) bands (ev): -10.6444 -10.6444 -10.0666 -10.0666 0.0774 0.0774 1.3945 1.3945 1.7673 1.7673 2.3366 2.3366 2.8392 2.8392 3.0759 3.0759 3.7326 3.7326 3.8911 3.8911 4.1761 4.1761 4.9337 4.9337 5.2447 5.2447 9.5404 9.5404 10.6686 10.6686 12.3439 12.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147 0.1849 ( 2951 PWs) bands (ev): -10.6261 -10.6261 -10.0893 -10.0893 0.1679 0.1679 1.3648 1.3648 1.7512 1.7512 2.3004 2.3004 2.8072 2.8072 3.0400 3.0400 3.7349 3.7349 3.8881 3.8881 4.1546 4.1546 5.0096 5.0096 5.2498 5.2498 9.6646 9.6646 10.5769 10.5769 12.1382 12.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7579 0.7579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-1.6007 ( 2953 PWs) bands (ev): -10.4559 -10.4559 -10.0337 -10.0337 0.2716 0.2716 0.9070 0.9070 1.7102 1.7102 1.8685 1.8685 2.4535 2.4535 2.8396 2.8396 3.7696 3.7696 3.9709 3.9709 4.2092 4.2092 4.7982 4.7982 5.1014 5.1014 10.0493 10.0493 11.4048 11.4048 12.1185 12.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-1.3456 ( 2958 PWs) bands (ev): -10.2026 -10.2026 -9.9438 -9.9438 -0.0256 -0.0256 0.4769 0.4769 1.5339 1.5339 1.7625 1.7625 2.0203 2.0203 2.6152 2.6152 3.7687 3.7687 3.9676 3.9676 4.1324 4.1324 4.7891 4.7891 5.0412 5.0412 9.6733 9.6733 11.5799 11.5799 12.1067 12.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2349 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-1.0905 ( 2960 PWs) bands (ev): -10.0006 -10.0006 -9.8850 -9.8850 -0.4550 -0.4550 0.2706 0.2706 1.5267 1.5267 1.6881 1.6881 1.9434 1.9434 2.2420 2.2420 3.7575 3.7575 3.9024 3.9024 4.0570 4.0570 4.9854 4.9854 5.0916 5.0916 9.1459 9.1459 11.1782 11.1782 12.0519 12.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1147-0.8354 ( 2965 PWs) bands (ev): -10.0521 -10.0521 -9.8306 -9.8306 -0.4146 -0.4146 0.2736 0.2736 1.4650 1.4650 1.6727 1.6727 1.9054 1.9054 2.2033 2.2033 3.7688 3.7688 3.9034 3.9034 4.0590 4.0590 4.9630 4.9630 5.2468 5.2468 9.1507 9.1507 10.9439 10.9439 12.3769 12.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1125-0.6964 ( 2951 PWs) bands (ev): -10.1762 -10.1762 -9.8567 -9.8567 -0.3139 -0.3139 0.2234 0.2234 1.6280 1.6280 1.8028 1.8028 2.1830 2.1830 2.4670 2.4670 3.6542 3.6542 3.9204 3.9204 4.0674 4.0674 5.1587 5.1587 5.2704 5.2704 8.8805 8.8805 10.3104 10.3104 12.1312 12.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1125-0.4413 ( 2952 PWs) bands (ev): -10.4228 -10.4228 -9.9621 -9.9621 0.1515 0.1515 0.6804 0.6804 1.6434 1.6434 1.7708 1.7708 2.5153 2.5153 2.8446 2.8446 3.7016 3.7016 3.9764 3.9764 4.1282 4.1282 4.9477 4.9477 5.1964 5.1964 9.6897 9.6897 10.5177 10.5177 12.3468 12.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1125-0.1863 ( 2951 PWs) bands (ev): -10.6261 -10.6261 -10.0893 -10.0893 0.1679 0.1679 1.3648 1.3648 1.7512 1.7512 2.3004 2.3004 2.8072 2.8072 3.0400 3.0400 3.7349 3.7349 3.8881 3.8881 4.1546 4.1546 5.0096 5.0096 5.2498 5.2498 9.6646 9.6646 10.5769 10.5769 12.1382 12.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7579 0.7579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1125 0.0688 ( 2930 PWs) bands (ev): -10.6923 -10.6923 -10.1569 -10.1569 0.2078 0.2078 1.6669 1.6669 1.8237 1.8237 2.2181 2.2181 3.1347 3.1347 3.4547 3.4547 3.6667 3.6667 3.6913 3.6913 3.9817 3.9817 5.2481 5.2481 5.3797 5.3797 9.3748 9.3748 9.9784 9.9784 12.8799 12.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1125-1.7168 ( 2949 PWs) bands (ev): -10.5932 -10.5932 -10.1292 -10.1292 0.3359 0.3359 1.2859 1.2859 1.7706 1.7706 2.3053 2.3053 2.6670 2.6670 2.9896 2.9896 3.7286 3.7286 3.8839 3.8839 4.1823 4.1823 4.9551 4.9551 5.2686 5.2686 9.8711 9.8711 10.7037 10.7037 12.5964 12.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1125-1.4617 ( 2960 PWs) bands (ev): -10.3664 -10.3664 -10.0277 -10.0277 0.2247 0.2247 0.7022 0.7022 1.7059 1.7059 1.8409 1.8409 2.4163 2.4163 2.7484 2.7484 3.6867 3.6867 3.9784 3.9784 4.2047 4.2047 4.6843 4.6843 5.2020 5.2020 9.7281 9.7281 11.3840 11.3840 12.3947 12.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1125-1.2066 ( 2953 PWs) bands (ev): -10.1170 -10.1170 -9.9217 -9.9217 -0.3736 -0.3736 0.2996 0.2996 1.7226 1.7226 1.9007 1.9007 2.0939 2.0939 2.4678 2.4678 3.6373 3.6373 3.9211 3.9211 4.0875 4.0875 4.9439 4.9439 5.2231 5.2231 8.9085 8.9085 10.8247 10.8247 11.9858 11.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1125-0.9515 ( 2953 PWs) bands (ev): -10.0273 -10.0273 -9.8536 -9.8536 -0.6565 -0.6565 0.1420 0.1420 1.7670 1.7670 1.9236 1.9236 2.0274 2.0274 2.2565 2.2565 3.6196 3.6196 3.8819 3.8819 4.0270 4.0270 5.1840 5.1840 5.2908 5.2908 8.5509 8.5509 10.3452 10.3452 11.8846 11.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.4776 0.1161 ( 2962 PWs) bands (ev): -10.0415 -10.0415 -9.8409 -9.8409 -0.4850 -0.4850 0.2160 0.2160 1.4972 1.4972 1.7302 1.7302 1.9853 1.9853 2.2732 2.2732 3.7528 3.7528 3.9014 3.9014 4.0514 4.0514 5.0376 5.0376 5.2198 5.2198 8.9516 8.9516 10.7835 10.7835 12.1073 12.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2858 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4776 0.3712 ( 2952 PWs) bands (ev): -10.2328 -10.2328 -9.9100 -9.9100 -0.0036 -0.0036 0.3849 0.3849 1.5485 1.5485 1.7353 1.7353 2.0564 2.0564 2.6179 2.6179 3.7760 3.7760 3.9640 3.9640 4.0983 4.0983 4.9780 4.9780 5.0438 5.0438 9.5746 9.5746 10.9712 10.9712 12.4294 12.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.2023 0.2023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4776 0.6262 ( 2953 PWs) bands (ev): -10.4559 -10.4559 -10.0337 -10.0337 0.2716 0.2716 0.9070 0.9070 1.7102 1.7102 1.8685 1.8685 2.4535 2.4535 2.8396 2.8396 3.7696 3.7696 3.9709 3.9709 4.2092 4.2092 4.7982 4.7982 5.1014 5.1014 10.0493 10.0493 11.4048 11.4048 12.1185 12.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4776 0.8813 ( 2949 PWs) bands (ev): -10.5932 -10.5932 -10.1292 -10.1292 0.3359 0.3359 1.2859 1.2859 1.7706 1.7706 2.3053 2.3053 2.6670 2.6670 2.9896 2.9896 3.7286 3.7286 3.8839 3.8839 4.1823 4.1823 4.9551 4.9551 5.2686 5.2686 9.8711 9.8711 10.7037 10.7037 12.5964 12.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4776-0.9043 ( 2953 PWs) bands (ev): -10.5837 -10.5837 -10.1405 -10.1405 0.3918 0.3918 1.2478 1.2478 1.7635 1.7635 2.3167 2.3167 2.6240 2.6240 2.9872 2.9872 3.7302 3.7302 3.8818 3.8818 4.1736 4.1736 4.9852 4.9852 5.2706 5.2706 9.9432 9.9432 10.6502 10.6502 12.4272 12.4272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9493 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4776-0.6492 ( 2954 PWs) bands (ev): -10.4306 -10.4306 -10.0631 -10.0631 0.3626 0.3626 0.8216 0.8216 1.7269 1.7269 1.9513 1.9513 2.4191 2.4191 2.7552 2.7552 3.7685 3.7685 3.9643 3.9643 4.2207 4.2207 4.7731 4.7731 5.1197 5.1197 10.0959 10.0959 11.4757 11.4757 12.4781 12.4783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4776-0.3941 ( 2950 PWs) bands (ev): -10.2005 -10.2005 -9.9457 -9.9457 -0.0323 -0.0323 0.3991 0.3991 1.5954 1.5954 1.8199 1.8199 2.0073 2.0073 2.6167 2.6167 3.7694 3.7694 3.9612 3.9612 4.1104 4.1104 4.8691 4.8691 5.0536 5.0536 9.5610 9.5610 11.2080 11.2080 12.2273 12.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1097 0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4776-0.1390 ( 2960 PWs) bands (ev): -10.0215 -10.0215 -9.8621 -9.8621 -0.5009 -0.5009 0.2165 0.2165 1.5300 1.5300 1.7169 1.7169 1.9982 1.9982 2.3039 2.3039 3.7473 3.7473 3.9010 3.9010 4.0508 4.0508 5.0463 5.0463 5.1549 5.1549 8.9431 8.9431 10.8643 10.8643 12.0348 12.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1738 0.1738 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2504-0.0000 ( 2966 PWs) bands (ev): -9.9311 -9.9311 -9.8446 -9.8446 -0.2652 -0.2652 0.3990 0.3990 0.7881 0.7881 1.4355 1.4355 1.9900 1.9900 2.1021 2.1021 3.8163 3.8163 3.9538 3.9538 4.0869 4.0869 4.9123 4.9123 4.9980 4.9980 9.5380 9.5380 11.7160 11.7160 11.8824 11.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8797 0.8797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2504 0.2551 ( 2970 PWs) bands (ev): -10.0200 -10.0200 -9.8670 -9.8670 -0.1814 -0.1814 0.3100 0.3100 1.1264 1.1264 1.5652 1.5652 1.8996 1.8996 2.3037 2.3037 3.8545 3.8545 3.9146 3.9146 4.0910 4.0910 4.8956 4.8956 4.9740 4.9740 9.7099 9.7099 11.1947 11.1947 12.4385 12.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2504 0.5102 ( 2958 PWs) bands (ev): -10.2026 -10.2026 -9.9438 -9.9438 -0.0256 -0.0256 0.4769 0.4769 1.5339 1.5339 1.7625 1.7625 2.0203 2.0203 2.6152 2.6152 3.7687 3.7687 3.9676 3.9676 4.1324 4.1324 4.7891 4.7891 5.0412 5.0412 9.6733 9.6733 11.5799 11.5799 12.1067 12.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2349 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2504 0.7653 ( 2960 PWs) bands (ev): -10.3664 -10.3664 -10.0277 -10.0277 0.2247 0.2247 0.7021 0.7021 1.7059 1.7059 1.8409 1.8409 2.4163 2.4163 2.7484 2.7484 3.6867 3.6867 3.9784 3.9784 4.2047 4.2047 4.6843 4.6843 5.2020 5.2020 9.7281 9.7281 11.3840 11.3840 12.3947 12.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2504-1.0203 ( 2954 PWs) bands (ev): -10.4306 -10.4306 -10.0631 -10.0631 0.3626 0.3626 0.8216 0.8216 1.7269 1.7269 1.9513 1.9513 2.4191 2.4191 2.7552 2.7552 3.7685 3.7685 3.9643 3.9643 4.2207 4.2207 4.7731 4.7731 5.1197 5.1197 10.0959 10.0959 11.4757 11.4757 12.4494 12.4782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2504-0.7653 ( 2960 PWs) bands (ev): -10.3664 -10.3664 -10.0277 -10.0277 0.2247 0.2247 0.7022 0.7022 1.7059 1.7059 1.8409 1.8409 2.4163 2.4163 2.7484 2.7484 3.6867 3.6867 3.9784 3.9784 4.2047 4.2047 4.6843 4.6843 5.2020 5.2020 9.7281 9.7281 11.3840 11.3840 12.3947 12.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2504-0.5102 ( 2958 PWs) bands (ev): -10.2026 -10.2026 -9.9438 -9.9438 -0.0256 -0.0256 0.4769 0.4769 1.5339 1.5339 1.7625 1.7625 2.0203 2.0203 2.6152 2.6152 3.7687 3.7687 3.9676 3.9676 4.1324 4.1324 4.7891 4.7891 5.0412 5.0412 9.6733 9.6733 11.5799 11.5799 12.1067 12.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2348 0.2348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2504-0.2551 ( 2970 PWs) bands (ev): -10.0200 -10.0200 -9.8670 -9.8670 -0.1814 -0.1814 0.3100 0.3100 1.1264 1.1264 1.5652 1.5652 1.8996 1.8996 2.3037 2.3037 3.8545 3.8545 3.9146 3.9146 4.0910 4.0910 4.8956 4.8956 4.9740 4.9740 9.7099 9.7099 11.1947 11.1947 12.4385 12.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0233-0.1161 ( 2975 PWs) bands (ev): -9.9126 -9.9126 -9.8651 -9.8651 -0.1122 -0.1122 0.4253 0.4253 0.8273 0.8273 1.3669 1.3669 1.8287 1.8287 1.9785 1.9785 3.8294 3.8294 3.9616 3.9616 4.1028 4.1028 4.8006 4.8006 5.0130 5.0130 9.9220 9.9220 11.7559 11.7559 12.9297 12.9297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7085 0.7085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0233 0.1390 ( 2971 PWs) bands (ev): -9.9217 -9.9217 -9.8552 -9.8552 -0.1784 -0.1784 0.3917 0.3917 0.8562 0.8562 1.3749 1.3749 1.8889 1.8889 2.0341 2.0341 3.8246 3.8246 3.9582 3.9582 4.0969 4.0969 4.8117 4.8117 5.0469 5.0469 9.7796 9.7796 11.4485 11.4485 12.6617 12.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1676 0.1676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0233 0.3941 ( 2960 PWs) bands (ev): -10.0006 -10.0006 -9.8850 -9.8850 -0.4550 -0.4550 0.2706 0.2706 1.5267 1.5267 1.6881 1.6881 1.9434 1.9434 2.2420 2.2420 3.7575 3.7575 3.9024 3.9024 4.0570 4.0570 4.9854 4.9854 5.0916 5.0916 9.1459 9.1459 11.1782 11.1782 12.0519 12.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0233 0.6492 ( 2953 PWs) bands (ev): -10.1170 -10.1170 -9.9217 -9.9217 -0.3736 -0.3736 0.2996 0.2996 1.7226 1.7226 1.9007 1.9007 2.0939 2.0939 2.4678 2.4678 3.6373 3.6373 3.9211 3.9211 4.0875 4.0875 4.9439 4.9439 5.2231 5.2231 8.9085 8.9085 10.8247 10.8247 11.9858 11.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0233-1.1364 ( 2950 PWs) bands (ev): -10.2005 -10.2005 -9.9457 -9.9457 -0.0323 -0.0323 0.3991 0.3991 1.5954 1.5954 1.8199 1.8199 2.0073 2.0073 2.6167 2.6167 3.7694 3.7694 3.9612 3.9612 4.1104 4.1104 4.8691 4.8691 5.0536 5.0536 9.5610 9.5610 11.2080 11.2080 12.2273 12.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1097 0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0233-0.8813 ( 2958 PWs) bands (ev): -10.2026 -10.2026 -9.9438 -9.9438 -0.0256 -0.0256 0.4769 0.4769 1.5339 1.5339 1.7625 1.7625 2.0203 2.0203 2.6152 2.6152 3.7687 3.7687 3.9676 3.9676 4.1324 4.1324 4.7891 4.7891 5.0412 5.0412 9.6733 9.6733 11.5799 11.5799 12.1067 12.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2348 0.2348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0233-0.6262 ( 2959 PWs) bands (ev): -10.1199 -10.1199 -9.9198 -9.9198 -0.3133 -0.3133 0.4101 0.4101 1.5549 1.5549 1.8334 1.8334 2.1051 2.1051 2.4415 2.4415 3.6532 3.6532 3.9259 3.9259 4.1058 4.1058 4.8319 4.8319 5.1688 5.1688 9.1748 9.1748 11.1330 11.1330 12.1595 12.1595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0233-0.3712 ( 2966 PWs) bands (ev): -9.9963 -9.9963 -9.8910 -9.8910 -0.3651 -0.3651 0.3566 0.3566 1.4219 1.4219 1.7011 1.7011 1.8513 1.8513 2.1403 2.1403 3.7742 3.7742 3.9048 3.9048 4.0670 4.0670 4.9458 4.9458 5.0112 5.0112 9.4640 9.4640 11.6079 11.6079 11.9784 11.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.7351 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7961-0.2321 ( 2968 PWs) bands (ev): -10.0363 -10.0363 -9.8501 -9.8501 -0.2594 -0.2594 0.4465 0.4465 1.2658 1.2658 1.6551 1.6551 1.7405 1.7405 2.1133 2.1133 3.7901 3.7901 3.9073 3.9073 4.0773 4.0773 4.8632 4.8632 5.0979 5.0979 9.6743 9.6743 11.5837 11.5837 12.5542 12.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7961 0.0229 ( 2960 PWs) bands (ev): -10.0625 -10.0625 -9.8232 -9.8232 -0.0494 -0.0494 0.5286 0.5286 0.9438 0.9438 1.5053 1.5053 1.7006 1.7006 2.1745 2.1745 3.8620 3.8620 3.9215 3.9215 4.1278 4.1278 4.7181 4.7181 5.1565 5.1565 9.9721 9.9721 12.0263 12.0263 12.5889 12.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7961 0.2780 ( 2965 PWs) bands (ev): -10.0521 -10.0521 -9.8306 -9.8306 -0.4146 -0.4146 0.2736 0.2736 1.4650 1.4650 1.6727 1.6727 1.9054 1.9054 2.2033 2.2033 3.7688 3.7688 3.9034 3.9034 4.0590 4.0590 4.9630 4.9630 5.2468 5.2468 9.1507 9.1507 10.9439 10.9439 12.3769 12.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7961 0.5331 ( 2953 PWs) bands (ev): -10.0273 -10.0273 -9.8536 -9.8536 -0.6565 -0.6565 0.1420 0.1420 1.7670 1.7670 1.9236 1.9236 2.0274 2.0274 2.2565 2.2565 3.6196 3.6196 3.8819 3.8819 4.0270 4.0270 5.1840 5.1840 5.2908 5.2908 8.5509 8.5509 10.3452 10.3452 11.8846 11.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.7961-1.2525 ( 2960 PWs) bands (ev): -10.0215 -10.0215 -9.8620 -9.8620 -0.5009 -0.5009 0.2165 0.2165 1.5300 1.5300 1.7169 1.7169 1.9982 1.9982 2.3039 2.3039 3.7473 3.7473 3.9010 3.9010 4.0508 4.0508 5.0463 5.0463 5.1549 5.1549 8.9431 8.9431 10.8643 10.8643 12.0348 12.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1738 0.1738 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7961-0.9974 ( 2970 PWs) bands (ev): -10.0200 -10.0200 -9.8670 -9.8670 -0.1814 -0.1814 0.3100 0.3100 1.1264 1.1264 1.5652 1.5652 1.8996 1.8996 2.3037 2.3037 3.8545 3.8545 3.9146 3.9146 4.0910 4.0910 4.8956 4.8956 4.9740 4.9740 9.7099 9.7099 11.1947 11.1947 12.4385 12.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9772 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7961-0.7423 ( 2966 PWs) bands (ev): -9.9963 -9.9963 -9.8910 -9.8910 -0.3651 -0.3651 0.3566 0.3566 1.4219 1.4219 1.7011 1.7011 1.8513 1.8513 2.1403 2.1403 3.7742 3.7742 3.9048 3.9048 4.0670 4.0670 4.9458 4.9458 5.0112 5.0112 9.4640 9.4640 11.6079 11.6079 11.9784 11.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.7351 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7961-0.4872 ( 2956 PWs) bands (ev): -9.9915 -9.9915 -9.8947 -9.8947 -0.4773 -0.4773 0.3349 0.3349 1.5446 1.5446 1.7667 1.7667 1.8540 1.8540 2.2351 2.2351 3.6587 3.6587 3.8794 3.8794 4.0302 4.0302 4.9952 4.9952 5.1368 5.1368 9.1841 9.1841 10.8847 10.8847 12.5223 12.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9003 0.9003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7586 0.4643 ( 2960 PWs) bands (ev): -9.9793 -9.9793 -9.9081 -9.9081 -0.4330 -0.4330 0.3812 0.3812 1.4755 1.4755 1.7570 1.7570 1.7938 1.7938 2.2452 2.2452 3.6648 3.6648 3.8789 3.8789 4.0308 4.0308 4.9560 4.9560 5.1118 5.1118 9.3513 9.3513 10.8591 10.8591 12.6773 12.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7586 0.7194 ( 2962 PWs) bands (ev): -10.0143 -10.0143 -9.8732 -9.8732 -0.2790 -0.2790 0.4352 0.4352 1.2948 1.2948 1.7000 1.7000 1.7567 1.7567 2.0959 2.0959 3.7868 3.7868 3.9069 3.9069 4.0758 4.0758 4.8991 4.8991 5.0100 5.0100 9.6989 9.6989 11.6246 11.6246 12.4633 12.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7518 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7586 0.9745 ( 2964 PWs) bands (ev): -10.0436 -10.0436 -9.8427 -9.8427 -0.1183 -0.1183 0.4063 0.4063 1.0262 1.0262 1.5589 1.5589 1.8241 1.8241 2.2146 2.2146 3.8586 3.8586 3.9183 3.9183 4.1075 4.1075 4.8074 4.8074 5.0619 5.0619 9.8421 9.8421 11.7300 11.7300 12.3186 12.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7586 1.2295 ( 2962 PWs) bands (ev): -10.0415 -10.0415 -9.8409 -9.8409 -0.4850 -0.4850 0.2160 0.2160 1.4972 1.4972 1.7302 1.7302 1.9853 1.9853 2.2732 2.2732 3.7528 3.7528 3.9014 3.9014 4.0514 4.0514 5.0376 5.0376 5.2198 5.2198 8.9516 8.9516 10.7835 10.7835 12.1073 12.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2858 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7586-0.5561 ( 2968 PWs) bands (ev): -10.0328 -10.0328 -9.8471 -9.8471 -0.6885 -0.6885 0.1070 0.1070 1.7996 1.7996 1.9285 1.9285 2.0755 2.0755 2.2843 2.2843 3.6087 3.6087 3.8824 3.8824 4.0262 4.0262 5.2167 5.2167 5.3372 5.3372 8.4366 8.4366 10.1854 10.1854 11.7759 11.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9858 0.3482 ( 2962 PWs) bands (ev): -10.0143 -10.0143 -9.8732 -9.8732 -0.2790 -0.2790 0.4352 0.4352 1.2948 1.2948 1.7000 1.7000 1.7567 1.7567 2.0959 2.0959 3.7868 3.7868 3.9069 3.9069 4.0758 4.0758 4.8991 4.8991 5.0100 5.0100 9.6989 9.6989 11.6246 11.6246 12.4633 12.4633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7518 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9858 0.6033 ( 2964 PWs) bands (ev): -10.1499 -10.1499 -9.8885 -9.8885 -0.2149 -0.2149 0.5113 0.5113 1.2955 1.2955 1.7764 1.7764 2.1303 2.1303 2.4110 2.4110 3.6729 3.6729 3.9307 3.9307 4.1121 4.1121 4.8228 4.8228 5.1173 5.1173 9.4517 9.4517 11.1057 11.1057 12.5346 12.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9858 0.8584 ( 2956 PWs) bands (ev): -10.2368 -10.2368 -9.9066 -9.9066 0.0213 0.0213 0.5866 0.5866 1.3324 1.3324 1.6921 1.6921 2.0545 2.0545 2.5967 2.5967 3.7755 3.7755 3.9780 3.9780 4.1510 4.1510 4.7739 4.7739 5.0248 5.0248 9.8534 9.8534 11.8780 11.8780 12.1107 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5060 0.5060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9858 1.1135 ( 2952 PWs) bands (ev): -10.2328 -10.2328 -9.9100 -9.9100 -0.0036 -0.0036 0.3849 0.3849 1.5485 1.5485 1.7353 1.7353 2.0564 2.0564 2.6179 2.6179 3.7760 3.7760 3.9640 3.9640 4.0983 4.0983 4.9780 4.9780 5.0438 5.0438 9.5746 9.5746 10.9712 10.9712 12.4294 12.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.2023 0.2023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9858-0.6721 ( 2959 PWs) bands (ev): -10.1442 -10.1442 -9.8916 -9.8916 -0.3730 -0.3730 0.2272 0.2272 1.7331 1.7331 1.8993 1.8993 2.1344 2.1344 2.4711 2.4711 3.6386 3.6386 3.9190 3.9190 4.0722 4.0722 5.0912 5.0912 5.2564 5.2564 8.8015 8.8015 10.4496 10.4496 11.9670 11.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9858-0.4170 ( 2960 PWs) bands (ev): -10.0215 -10.0215 -9.8620 -9.8620 -0.5009 -0.5009 0.2165 0.2165 1.5300 1.5300 1.7169 1.7169 1.9982 1.9982 2.3039 2.3039 3.7473 3.7473 3.9010 3.9010 4.0508 4.0508 5.0463 5.0463 5.1549 5.1549 8.9431 8.9431 10.8643 10.8643 12.0348 12.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1738 0.1738 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9858-0.1620 ( 2970 PWs) bands (ev): -9.9286 -9.9286 -9.8475 -9.8475 -0.2405 -0.2405 0.3897 0.3897 0.8219 0.8219 1.4076 1.4076 1.9738 1.9738 2.0720 2.0720 3.8189 3.8189 3.9550 3.9550 4.0899 4.0899 4.8649 4.8649 5.0316 5.0316 9.6159 9.6159 11.4605 11.4605 12.2634 12.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3830 0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9858 0.0931 ( 2966 PWs) bands (ev): -9.9074 -9.9074 -9.8706 -9.8706 -0.0834 -0.0834 0.4506 0.4506 0.8001 0.8001 1.3520 1.3520 1.8604 1.8604 1.9141 1.9141 3.8312 3.8312 3.9632 3.9632 4.1048 4.1048 4.8125 4.8125 4.9806 4.9806 9.9814 9.9814 12.0608 12.0608 12.7537 12.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9635 0.9635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2129 0.2321 ( 2964 PWs) bands (ev): -10.0436 -10.0436 -9.8427 -9.8427 -0.1183 -0.1183 0.4063 0.4063 1.0262 1.0262 1.5589 1.5589 1.8241 1.8241 2.2146 2.2146 3.8586 3.8586 3.9183 3.9183 4.1075 4.1075 4.8074 4.8074 5.0619 5.0619 9.8421 9.8421 11.7300 11.7300 12.3186 12.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2129 0.4872 ( 2956 PWs) bands (ev): -10.2368 -10.2368 -9.9066 -9.9066 0.0213 0.0213 0.5866 0.5866 1.3324 1.3324 1.6921 1.6921 2.0545 2.0545 2.5967 2.5967 3.7755 3.7755 3.9780 3.9780 4.1510 4.1510 4.7739 4.7739 5.0248 5.0248 9.8534 9.8534 11.8780 11.8780 12.1107 12.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5060 0.5060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2129 0.7423 ( 2955 PWs) bands (ev): -10.4007 -10.4007 -9.9887 -9.9887 0.1631 0.1631 0.8498 0.8498 1.5325 1.5325 1.8060 1.8060 2.4387 2.4387 2.8395 2.8395 3.6940 3.6940 3.9873 3.9873 4.2341 4.2341 4.6242 4.6242 5.1632 5.1632 9.7990 9.7990 11.4736 11.4736 12.6486 12.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2129 0.9974 ( 2953 PWs) bands (ev): -10.4559 -10.4559 -10.0337 -10.0337 0.2716 0.2716 0.9070 0.9070 1.7102 1.7102 1.8685 1.8685 2.4535 2.4535 2.8396 2.8396 3.7696 3.7696 3.9709 3.9709 4.2092 4.2092 4.7982 4.7982 5.1014 5.1014 10.0493 10.0493 11.4048 11.4048 12.1185 12.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2129-0.7882 ( 2954 PWs) bands (ev): -10.3779 -10.3779 -10.0143 -10.0143 0.2356 0.2356 0.6176 0.6176 1.7323 1.7323 1.8491 1.8491 2.4522 2.4522 2.7420 2.7420 3.6912 3.6912 3.9742 3.9742 4.1605 4.1605 4.8146 4.8146 5.2147 5.2147 9.6874 9.6874 10.9359 10.9359 12.3325 12.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2129-0.5331 ( 2950 PWs) bands (ev): -10.2005 -10.2005 -9.9457 -9.9457 -0.0323 -0.0323 0.3991 0.3991 1.5954 1.5954 1.8199 1.8199 2.0073 2.0073 2.6167 2.6167 3.7694 3.7694 3.9612 3.9612 4.1104 4.1104 4.8691 4.8691 5.0536 5.0536 9.5610 9.5610 11.2080 11.2080 12.2273 12.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1097 0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2129-0.2780 ( 2960 PWs) bands (ev): -10.0077 -10.0077 -9.8796 -9.8796 -0.2061 -0.2061 0.2749 0.2749 1.1792 1.1792 1.5474 1.5474 1.9238 1.9238 2.3516 2.3516 3.8525 3.8525 3.9130 3.9130 4.0851 4.0851 4.9187 4.9187 4.9532 4.9532 9.6572 9.6572 10.9901 10.9901 12.4664 12.4664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2129-0.0229 ( 2970 PWs) bands (ev): -9.9286 -9.9286 -9.8475 -9.8475 -0.2405 -0.2405 0.3897 0.3897 0.8219 0.8219 1.4076 1.4076 1.9738 1.9738 2.0720 2.0720 3.8189 3.8189 3.9550 3.9550 4.0899 4.0899 4.8649 4.8649 5.0316 5.0316 9.6159 9.6159 11.4605 11.4605 12.2634 12.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3830 0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4401 0.1161 ( 2962 PWs) bands (ev): -10.0415 -10.0415 -9.8409 -9.8409 -0.4850 -0.4850 0.2160 0.2160 1.4972 1.4972 1.7302 1.7302 1.9853 1.9853 2.2732 2.2732 3.7528 3.7528 3.9014 3.9014 4.0514 4.0514 5.0376 5.0376 5.2198 5.2198 8.9516 8.9516 10.7835 10.7835 12.1073 12.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2857 0.2857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4401 0.3712 ( 2952 PWs) bands (ev): -10.2328 -10.2328 -9.9100 -9.9100 -0.0036 -0.0036 0.3849 0.3849 1.5485 1.5485 1.7353 1.7353 2.0564 2.0564 2.6179 2.6179 3.7760 3.7760 3.9640 3.9640 4.0983 4.0983 4.9780 4.9780 5.0438 5.0438 9.5746 9.5746 10.9712 10.9712 12.4294 12.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.2023 0.2023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4401 0.6262 ( 2953 PWs) bands (ev): -10.4559 -10.4559 -10.0337 -10.0337 0.2716 0.2716 0.9070 0.9070 1.7102 1.7102 1.8685 1.8685 2.4535 2.4535 2.8396 2.8396 3.7696 3.7696 3.9709 3.9709 4.2092 4.2092 4.7982 4.7982 5.1014 5.1014 10.0493 10.0493 11.4048 11.4048 12.1185 12.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4401 0.8813 ( 2949 PWs) bands (ev): -10.5932 -10.5932 -10.1292 -10.1292 0.3359 0.3359 1.2859 1.2859 1.7706 1.7706 2.3053 2.3053 2.6670 2.6670 2.9896 2.9896 3.7286 3.7286 3.8839 3.8839 4.1823 4.1823 4.9551 4.9551 5.2686 5.2686 9.8711 9.8711 10.7037 10.7037 12.5964 12.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4401-0.9043 ( 2953 PWs) bands (ev): -10.5837 -10.5837 -10.1405 -10.1405 0.3918 0.3918 1.2478 1.2478 1.7635 1.7635 2.3167 2.3167 2.6240 2.6240 2.9872 2.9872 3.7302 3.7302 3.8818 3.8818 4.1736 4.1736 4.9852 4.9852 5.2706 5.2706 9.9432 9.9432 10.6502 10.6502 12.4272 12.4272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9493 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4401-0.6492 ( 2954 PWs) bands (ev): -10.4306 -10.4306 -10.0631 -10.0631 0.3626 0.3626 0.8216 0.8216 1.7269 1.7269 1.9513 1.9513 2.4191 2.4191 2.7552 2.7552 3.7685 3.7685 3.9643 3.9643 4.2207 4.2207 4.7731 4.7731 5.1197 5.1197 10.0959 10.0959 11.4757 11.4757 12.4494 12.4784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4401-0.3941 ( 2950 PWs) bands (ev): -10.2005 -10.2005 -9.9457 -9.9457 -0.0323 -0.0323 0.3991 0.3991 1.5954 1.5954 1.8199 1.8199 2.0073 2.0073 2.6167 2.6167 3.7694 3.7694 3.9612 3.9612 4.1104 4.1104 4.8691 4.8691 5.0536 5.0536 9.5610 9.5610 11.2080 11.2080 12.2273 12.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1097 0.1097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4401-0.1390 ( 2960 PWs) bands (ev): -10.0215 -10.0215 -9.8621 -9.8621 -0.5009 -0.5009 0.2165 0.2165 1.5300 1.5300 1.7169 1.7169 1.9982 1.9982 2.3039 2.3039 3.7473 3.7473 3.9010 3.9010 4.0508 4.0508 5.0463 5.0463 5.1549 5.1549 8.9431 8.9431 10.8643 10.8643 12.0348 12.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1738 0.1738 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1499 0.9286 ( 2968 PWs) bands (ev): -10.0328 -10.0328 -9.8471 -9.8471 -0.6885 -0.6885 0.1070 0.1070 1.7996 1.7996 1.9285 1.9285 2.0755 2.0755 2.2843 2.2843 3.6087 3.6087 3.8824 3.8824 4.0262 4.0262 5.2167 5.2167 5.3372 5.3372 8.4366 8.4366 10.1854 10.1854 11.7759 11.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1499 1.1837 ( 2959 PWs) bands (ev): -10.1442 -10.1442 -9.8916 -9.8916 -0.3730 -0.3730 0.2272 0.2272 1.7331 1.7331 1.8993 1.8993 2.1344 2.1344 2.4711 2.4711 3.6386 3.6386 3.9190 3.9190 4.0722 4.0722 5.0912 5.0912 5.2564 5.2564 8.8015 8.8015 10.4496 10.4496 11.9670 11.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1499 1.4387 ( 2954 PWs) bands (ev): -10.3779 -10.3779 -10.0143 -10.0143 0.2356 0.2356 0.6176 0.6176 1.7323 1.7323 1.8491 1.8491 2.4522 2.4522 2.7420 2.7420 3.6912 3.6912 3.9742 3.9742 4.1605 4.1605 4.8146 4.8146 5.2147 5.2147 9.6874 9.6874 10.9359 10.9359 12.3325 12.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1499 1.6938 ( 2953 PWs) bands (ev): -10.5837 -10.5837 -10.1405 -10.1405 0.3918 0.3918 1.2478 1.2478 1.7635 1.7635 2.3167 2.3167 2.6240 2.6240 2.9872 2.9872 3.7302 3.7302 3.8818 3.8818 4.1736 4.1736 4.9852 4.9852 5.2706 5.2706 9.9432 9.9432 10.6502 10.6502 12.4272 12.4272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9493 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1499-0.0918 ( 2930 PWs) bands (ev): -10.6632 -10.6632 -10.1924 -10.1924 0.3831 0.3831 1.6763 1.6763 1.8297 1.8297 1.9813 1.9813 3.1043 3.1043 3.4386 3.4386 3.6665 3.6665 3.6914 3.6914 3.9810 3.9810 5.2567 5.2567 5.3891 5.3891 9.6246 9.6246 9.9743 9.9743 12.9250 12.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0251 ev ! total energy = -160.25818338 Ry Harris-Foulkes estimate = -160.25818338 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -61.35459987 Ry hartree contribution = 49.35844766 Ry xc contribution = -59.02649966 Ry ewald contribution = -89.23502926 Ry smearing contrib. (-TS) = -0.00050225 Ry convergence has been achieved in 11 iterations Writing output data file NiBr2.save init_run : 6.94s CPU 7.57s WALL ( 1 calls) electrons : 231.20s CPU 251.43s WALL ( 1 calls) Called by init_run: wfcinit : 6.71s CPU 6.93s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 194.35s CPU 213.81s WALL ( 11 calls) sum_band : 36.41s CPU 36.80s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.06s WALL ( 12 calls) newd : 0.26s CPU 0.28s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.39s WALL ( 5980 calls) cegterg : 190.42s CPU 192.65s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 3.41s CPU 3.37s WALL ( 2860 calls) addusdens : 0.16s CPU 0.17s WALL ( 11 calls) Called by *egterg: h_psi : 159.03s CPU 160.74s WALL ( 10490 calls) s_psi : 1.85s CPU 1.85s WALL ( 10490 calls) g_psi : 0.16s CPU 0.16s WALL ( 7370 calls) cdiaghg : 28.44s CPU 28.97s WALL ( 10230 calls) cegterg:over : 2.51s CPU 2.54s WALL ( 7370 calls) cegterg:upda : 1.95s CPU 1.90s WALL ( 7370 calls) cegterg:last : 0.88s CPU 0.85s WALL ( 2860 calls) cdiaghg:chol : 1.50s CPU 1.59s WALL ( 10230 calls) cdiaghg:inve : 0.56s CPU 0.57s WALL ( 10230 calls) cdiaghg:para : 1.76s CPU 1.81s WALL ( 20460 calls) Called by h_psi: h_psi:vloc : 154.36s CPU 156.01s WALL ( 10490 calls) h_psi:vnl : 4.61s CPU 4.63s WALL ( 10490 calls) add_vuspsi : 2.28s CPU 2.38s WALL ( 10490 calls) General routines calbec : 2.95s CPU 2.95s WALL ( 13350 calls) fft : 0.14s CPU 0.12s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 172.91s CPU 175.03s WALL ( 1145940 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 43.64s CPU 44.06s WALL ( 1146388 calls) PWSCF : 4m 5.27s CPU 4m55.08s WALL This run was terminated on: 15:53:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=