Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:49:12 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 Zn.rel-pbe-dn-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 54 39 12 1208 737 131 Max 55 40 13 1211 750 134 Sum 1961 1413 443 43527 26789 4763 bravais-lattice index = 14 lattice parameter (alat) = 12.5495 a.u. unit-cell volume = 560.6809 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 276.0000 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)= 12.549452 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.825783 celldm(5)= 0.825783 celldm(6)= 0.825783 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.825783 0.563988 0.000000 ) a(3) = ( 0.825783 0.255086 0.503004 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.464186 -0.899177 ) b(2) = ( 0.000000 1.773088 -0.899177 ) b(3) = ( 0.000000 0.000000 1.988054 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Zn 12.00 65.40900 Zn( 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 0.2485068), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4970135), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7455203), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.9940271), wk = 0.0019531 k( 6) = ( 0.0000000 0.2216360 -0.1123971), wk = 0.0039062 k( 7) = ( 0.0000000 0.2216360 0.1361097), wk = 0.0039062 k( 8) = ( 0.0000000 0.2216360 0.3846164), wk = 0.0039062 k( 9) = ( 0.0000000 0.2216360 0.6331232), wk = 0.0039062 k( 10) = ( 0.0000000 0.2216360 -1.1064241), wk = 0.0039062 k( 11) = ( 0.0000000 0.2216360 -0.8579174), wk = 0.0039062 k( 12) = ( 0.0000000 0.2216360 -0.6094106), wk = 0.0039062 k( 13) = ( 0.0000000 0.2216360 -0.3609038), wk = 0.0039062 k( 14) = ( 0.0000000 0.4432720 -0.2247942), wk = 0.0039062 k( 15) = ( 0.0000000 0.4432720 0.0237126), wk = 0.0039062 k( 16) = ( 0.0000000 0.4432720 0.2722194), wk = 0.0039062 k( 17) = ( 0.0000000 0.4432720 0.5207261), wk = 0.0039062 k( 18) = ( 0.0000000 0.4432720 -1.2188212), wk = 0.0039062 k( 19) = ( 0.0000000 0.4432720 -0.9703144), wk = 0.0039062 k( 20) = ( 0.0000000 0.4432720 -0.7218077), wk = 0.0039062 k( 21) = ( 0.0000000 0.4432720 -0.4733009), wk = 0.0039062 k( 22) = ( 0.0000000 0.6649079 -0.3371912), wk = 0.0039062 k( 23) = ( 0.0000000 0.6649079 -0.0886845), wk = 0.0039062 k( 24) = ( 0.0000000 0.6649079 0.1598223), wk = 0.0039062 k( 25) = ( 0.0000000 0.6649079 0.4083291), wk = 0.0039062 k( 26) = ( 0.0000000 0.6649079 -1.3312183), wk = 0.0039062 k( 27) = ( 0.0000000 0.6649079 -1.0827115), wk = 0.0039062 k( 28) = ( 0.0000000 0.6649079 -0.8342048), wk = 0.0039062 k( 29) = ( 0.0000000 0.6649079 -0.5856980), wk = 0.0039062 k( 30) = ( 0.0000000 -0.8865439 0.4495883), wk = 0.0019531 k( 31) = ( 0.0000000 -0.8865439 0.6980951), wk = 0.0039062 k( 32) = ( 0.0000000 -0.8865439 0.9466018), wk = 0.0039062 k( 33) = ( 0.0000000 -0.8865439 1.1951086), wk = 0.0039062 k( 34) = ( 0.0000000 -0.8865439 -0.5444387), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1830232 -0.1123971), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1830232 0.1361097), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1830232 0.3846164), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1830232 0.6331232), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1830232 -1.1064241), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1830232 -0.8579174), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1830232 -0.6094106), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1830232 -0.3609038), wk = 0.0039062 k( 43) = ( 0.1250000 0.0386127 -0.2247942), wk = 0.0039062 k( 44) = ( 0.1250000 0.0386127 0.0237126), wk = 0.0039062 k( 45) = ( 0.1250000 0.0386127 0.2722194), wk = 0.0039062 k( 46) = ( 0.1250000 0.0386127 0.5207261), wk = 0.0039062 k( 47) = ( 0.1250000 0.0386127 -1.2188212), wk = 0.0039062 k( 48) = ( 0.1250000 0.0386127 -0.9703144), wk = 0.0039062 k( 49) = ( 0.1250000 0.0386127 -0.7218077), wk = 0.0039062 k( 50) = ( 0.1250000 0.0386127 -0.4733009), wk = 0.0039062 k( 51) = ( 0.1250000 0.2602487 -0.3371912), wk = 0.0039062 k( 52) = ( 0.1250000 0.2602487 -0.0886845), wk = 0.0039062 k( 53) = ( 0.1250000 0.2602487 0.1598223), wk = 0.0039062 k( 54) = ( 0.1250000 0.2602487 0.4083291), wk = 0.0039062 k( 55) = ( 0.1250000 0.2602487 -1.3312183), wk = 0.0039062 k( 56) = ( 0.1250000 0.2602487 -1.0827115), wk = 0.0039062 k( 57) = ( 0.1250000 0.2602487 -0.8342048), wk = 0.0039062 k( 58) = ( 0.1250000 0.2602487 -0.5856980), wk = 0.0039062 k( 59) = ( 0.1250000 0.4818847 -0.4495883), wk = 0.0039062 k( 60) = ( 0.1250000 0.4818847 -0.2010815), wk = 0.0039062 k( 61) = ( 0.1250000 0.4818847 0.0474252), wk = 0.0039062 k( 62) = ( 0.1250000 0.4818847 0.2959320), wk = 0.0039062 k( 63) = ( 0.1250000 0.4818847 -1.4436154), wk = 0.0039062 k( 64) = ( 0.1250000 0.4818847 -1.1951086), wk = 0.0039062 k( 65) = ( 0.1250000 0.4818847 -0.9466018), wk = 0.0039062 k( 66) = ( 0.1250000 0.4818847 -0.6980951), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0695672 0.3371912), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0695672 0.5856980), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0695672 0.8342048), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0695672 1.0827115), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0695672 -0.6568358), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0695672 -0.4083291), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0695672 -0.1598223), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0695672 0.0886845), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8479312 0.2247942), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8479312 0.4733009), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8479312 0.7218077), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8479312 0.9703144), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8479312 -0.7692329), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8479312 -0.5207261), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8479312 -0.2722194), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8479312 -0.0237126), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6262952 0.1123971), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6262952 0.3609038), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6262952 0.6094106), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6262952 0.8579174), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6262952 -0.8816300), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6262952 -0.6331232), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6262952 -0.3846164), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6262952 -0.1361097), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4046592 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4046592 0.2485068), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4046592 0.4970135), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4046592 0.7455203), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4046592 -0.9940271), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4046592 -0.7455203), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4046592 -0.4970135), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4046592 -0.2485068), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3660465 -0.2247942), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3660465 0.0237126), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3660465 0.2722194), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3660465 0.5207261), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3660465 -1.2188212), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3660465 -0.9703144), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3660465 -0.7218077), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3660465 -0.4733009), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1444105 -0.3371912), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1444105 -0.0886845), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1444105 0.1598223), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1444105 0.4083291), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1444105 -1.3312183), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1444105 -1.0827115), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1444105 -0.8342048), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1444105 -0.5856980), wk = 0.0039062 k( 115) = ( 0.2500000 0.0772255 -0.4495883), wk = 0.0039062 k( 116) = ( 0.2500000 0.0772255 -0.2010815), wk = 0.0039062 k( 117) = ( 0.2500000 0.0772255 0.0474252), wk = 0.0039062 k( 118) = ( 0.2500000 0.0772255 0.2959320), wk = 0.0039062 k( 119) = ( 0.2500000 0.0772255 -1.4436154), wk = 0.0039062 k( 120) = ( 0.2500000 0.0772255 -1.1951086), wk = 0.0039062 k( 121) = ( 0.2500000 0.0772255 -0.9466018), wk = 0.0039062 k( 122) = ( 0.2500000 0.0772255 -0.6980951), wk = 0.0039062 k( 123) = ( 0.2500000 0.2988615 -0.5619854), wk = 0.0039062 k( 124) = ( 0.2500000 0.2988615 -0.3134786), wk = 0.0039062 k( 125) = ( 0.2500000 0.2988615 -0.0649719), wk = 0.0039062 k( 126) = ( 0.2500000 0.2988615 0.1835349), wk = 0.0039062 k( 127) = ( 0.2500000 0.2988615 -1.5560124), wk = 0.0039062 k( 128) = ( 0.2500000 0.2988615 -1.3075057), wk = 0.0039062 k( 129) = ( 0.2500000 0.2988615 -1.0589989), wk = 0.0039062 k( 130) = ( 0.2500000 0.2988615 -0.8104921), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2525904 0.2247942), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2525904 0.4733009), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2525904 0.7218077), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2525904 0.9703144), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2525904 -0.7692329), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2525904 -0.5207261), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2525904 -0.2722194), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2525904 -0.0237126), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0309544 0.1123971), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0309544 0.3609038), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0309544 0.6094106), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0309544 0.8579174), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0309544 -0.8816300), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0309544 -0.6331232), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0309544 -0.3846164), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0309544 -0.1361097), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8093185 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8093185 0.2485068), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8093185 0.4970135), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8093185 0.7455203), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8093185 -0.9940271), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8093185 -0.7455203), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8093185 -0.4970135), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8093185 -0.2485068), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5876825 -0.1123971), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5876825 0.1361097), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5876825 0.3846164), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5876825 0.6331232), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5876825 -1.1064241), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5876825 -0.8579174), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5876825 -0.6094106), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5876825 -0.3609038), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5490697 -0.3371912), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5490697 -0.0886845), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5490697 0.1598223), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5490697 0.4083291), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5490697 -1.3312183), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5490697 -1.0827115), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5490697 -0.8342048), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5490697 -0.5856980), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3274338 -0.4495883), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3274338 -0.2010815), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3274338 0.0474252), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3274338 0.2959320), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3274338 -1.4436154), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3274338 -1.1951086), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3274338 -0.9466018), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3274338 -0.6980951), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1057978 -0.5619854), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1057978 -0.3134786), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1057978 -0.0649719), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1057978 0.1835349), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1057978 -1.5560124), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1057978 -1.3075057), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1057978 -1.0589989), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1057978 -0.8104921), wk = 0.0039062 k( 187) = ( 0.3750000 0.1158382 -0.6743825), wk = 0.0039062 k( 188) = ( 0.3750000 0.1158382 -0.4258757), wk = 0.0039062 k( 189) = ( 0.3750000 0.1158382 -0.1773689), wk = 0.0039062 k( 190) = ( 0.3750000 0.1158382 0.0711378), wk = 0.0039062 k( 191) = ( 0.3750000 0.1158382 -1.6684095), wk = 0.0039062 k( 192) = ( 0.3750000 0.1158382 -1.4199028), wk = 0.0039062 k( 193) = ( 0.3750000 0.1158382 -1.1713960), wk = 0.0039062 k( 194) = ( 0.3750000 0.1158382 -0.9228892), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4356137 0.1123971), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4356137 0.3609038), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4356137 0.6094106), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4356137 0.8579174), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4356137 -0.8816300), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4356137 -0.6331232), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4356137 -0.3846164), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4356137 -0.1361097), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2139777 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2139777 0.2485068), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2139777 0.4970135), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2139777 0.7455203), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2139777 -0.9940271), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2139777 -0.7455203), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2139777 -0.4970135), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2139777 -0.2485068), wk = 0.0039062 k( 211) = ( 0.3750000 -0.9923417 -0.1123971), wk = 0.0039062 k( 212) = ( 0.3750000 -0.9923417 0.1361097), wk = 0.0039062 k( 213) = ( 0.3750000 -0.9923417 0.3846164), wk = 0.0039062 k( 214) = ( 0.3750000 -0.9923417 0.6331232), wk = 0.0039062 k( 215) = ( 0.3750000 -0.9923417 -1.1064241), wk = 0.0039062 k( 216) = ( 0.3750000 -0.9923417 -0.8579174), wk = 0.0039062 k( 217) = ( 0.3750000 -0.9923417 -0.6094106), wk = 0.0039062 k( 218) = ( 0.3750000 -0.9923417 -0.3609038), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7707057 -0.2247942), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7707057 0.0237126), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7707057 0.2722194), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7707057 0.5207261), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7707057 -1.2188212), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7707057 -0.9703144), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7707057 -0.7218077), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7707057 -0.4733009), wk = 0.0039062 k( 227) = ( -0.5000000 0.7320930 0.4495883), wk = 0.0019531 k( 228) = ( -0.5000000 0.7320930 0.6980951), wk = 0.0039062 k( 229) = ( -0.5000000 0.7320930 0.9466018), wk = 0.0039062 k( 230) = ( -0.5000000 0.7320930 1.1951086), wk = 0.0039062 k( 231) = ( -0.5000000 0.7320930 -0.5444387), wk = 0.0019531 k( 232) = ( -0.5000000 0.9537290 0.3371912), wk = 0.0039062 k( 233) = ( -0.5000000 0.9537290 0.5856980), wk = 0.0039062 k( 234) = ( -0.5000000 0.9537290 0.8342048), wk = 0.0039062 k( 235) = ( -0.5000000 0.9537290 1.0827115), wk = 0.0039062 k( 236) = ( -0.5000000 0.9537290 -0.6568358), wk = 0.0039062 k( 237) = ( -0.5000000 0.9537290 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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 = 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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 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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 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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: 43527 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 26789 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 204, 34) NL pseudopotentials 0.10 Mb ( 102, 62) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1209) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 204, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 25.99653, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 53.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 57.4 secs total energy = -208.13356095 Ry Harris-Foulkes estimate = -208.15757434 Ry estimated scf accuracy < 0.04629759 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 82.1 secs total energy = -208.14230909 Ry Harris-Foulkes estimate = -208.15134231 Ry estimated scf accuracy < 0.01568839 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 2.3 total cpu time spent up to now is 107.4 secs total energy = -208.14639173 Ry Harris-Foulkes estimate = -208.14692138 Ry estimated scf accuracy < 0.00130745 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-06, avg # of iterations = 3.1 total cpu time spent up to now is 134.7 secs total energy = -208.14667035 Ry Harris-Foulkes estimate = -208.14669898 Ry estimated scf accuracy < 0.00010128 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 160.2 secs total energy = -208.14668672 Ry Harris-Foulkes estimate = -208.14670172 Ry estimated scf accuracy < 0.00003163 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 183.5 secs total energy = -208.14669366 Ry Harris-Foulkes estimate = -208.14669353 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-10, avg # of iterations = 3.5 total cpu time spent up to now is 211.1 secs total energy = -208.14669375 Ry Harris-Foulkes estimate = -208.14669374 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 234.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -11.1415 -11.1415 -10.5140 -10.5140 -2.9100 -2.9100 -2.8902 -2.8902 -2.6311 -2.6311 -2.4934 -2.4934 -2.4878 -2.4878 -0.9516 -0.9516 2.0755 2.0755 2.2580 2.2580 2.5742 2.5742 2.5968 2.5968 2.7325 2.7325 5.1772 5.1772 8.0628 8.0628 10.2197 10.2197 10.3315 10.3315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2485 ( 3365 PWs) bands (ev): -11.0723 -11.0723 -10.4934 -10.4934 -2.9026 -2.9026 -2.8768 -2.8768 -2.6110 -2.6110 -2.4975 -2.4975 -2.4821 -2.4821 -0.8812 -0.8812 1.6314 1.6314 1.8951 1.8951 2.2728 2.2728 2.4338 2.4338 2.6911 2.6911 5.7787 5.7787 8.6111 8.6111 9.6596 9.6596 10.5070 10.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4970 ( 3345 PWs) bands (ev): -10.8904 -10.8904 -10.4498 -10.4498 -2.8920 -2.8920 -2.8434 -2.8434 -2.5786 -2.5786 -2.4946 -2.4946 -2.4655 -2.4655 -0.7428 -0.7428 0.7342 0.7342 1.1724 1.1724 1.8623 1.8623 2.2664 2.2664 2.5266 2.5266 6.3363 6.3363 8.9500 8.9500 10.1360 10.1360 10.9409 10.9409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7455 ( 3339 PWs) bands (ev): -10.6688 -10.6688 -10.4323 -10.4323 -2.8882 -2.8882 -2.8157 -2.8157 -2.5827 -2.5827 -2.4682 -2.4682 -2.4404 -2.4404 -0.8088 -0.8088 0.1501 0.1501 0.8501 0.8501 1.5754 1.5754 1.9902 1.9902 2.3183 2.3183 6.1821 6.1821 9.0995 9.0995 10.6476 10.6476 11.1851 11.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9940 ( 3350 PWs) bands (ev): -10.5041 -10.5041 -10.4934 -10.4934 -2.8898 -2.8898 -2.8094 -2.8094 -2.5902 -2.5902 -2.4618 -2.4618 -2.4187 -2.4187 -0.9238 -0.9238 -0.0948 -0.0948 1.0212 1.0212 1.5013 1.5013 1.6877 1.6877 2.2422 2.2422 6.0418 6.0418 9.0782 9.0782 10.6418 10.6418 11.2404 11.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2216-0.1124 ( 3365 PWs) bands (ev): -11.0723 -11.0723 -10.4934 -10.4934 -2.9026 -2.9026 -2.8768 -2.8768 -2.6110 -2.6110 -2.4975 -2.4975 -2.4821 -2.4821 -0.8812 -0.8812 1.6314 1.6314 1.8951 1.8951 2.2728 2.2728 2.4338 2.4338 2.6911 2.6911 5.7787 5.7787 8.6111 8.6111 9.6596 9.6596 10.5070 10.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2216 0.1361 ( 3363 PWs) bands (ev): -11.0667 -11.0667 -10.5004 -10.5004 -2.9016 -2.9016 -2.8768 -2.8768 -2.6097 -2.6097 -2.4984 -2.4984 -2.4811 -2.4811 -0.8647 -0.8647 1.5944 1.5944 1.8855 1.8855 2.2163 2.2163 2.4721 2.4721 2.7366 2.7366 5.8039 5.8039 8.5652 8.5652 9.6489 9.6489 10.5393 10.5393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2216 0.3846 ( 3353 PWs) bands (ev): -10.9372 -10.9372 -10.4722 -10.4722 -2.8922 -2.8922 -2.8540 -2.8540 -2.5804 -2.5804 -2.5044 -2.5044 -2.4673 -2.4673 -0.7597 -0.7597 1.0111 1.0111 1.2741 1.2741 2.0056 2.0056 2.2059 2.2059 2.6535 2.6535 6.3227 6.3227 9.1845 9.1845 9.4923 9.4923 10.8249 10.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2216 0.6331 ( 3344 PWs) bands (ev): -10.7344 -10.7344 -10.4393 -10.4393 -2.8840 -2.8840 -2.8259 -2.8259 -2.5658 -2.5658 -2.4908 -2.4908 -2.4487 -2.4487 -0.7616 -0.7616 0.4918 0.4918 0.7910 0.7910 1.5867 1.5867 1.9049 1.9049 2.4482 2.4482 6.4173 6.4173 9.5866 9.5866 10.2678 10.2678 10.7749 10.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2216-1.1064 ( 3342 PWs) bands (ev): -10.5425 -10.5425 -10.4550 -10.4550 -2.8797 -2.8797 -2.8118 -2.8118 -2.5740 -2.5740 -2.4665 -2.4665 -2.4328 -2.4328 -0.8971 -0.8971 0.0653 0.0653 0.9023 0.9023 1.1687 1.1687 1.8742 1.8742 2.1643 2.1643 6.2567 6.2567 9.6146 9.6146 10.4777 10.4777 10.8314 10.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2216-0.8579 ( 3338 PWs) bands (ev): -10.5651 -10.5651 -10.4317 -10.4317 -2.8800 -2.8800 -2.8089 -2.8089 -2.5726 -2.5726 -2.4658 -2.4658 -2.4310 -2.4310 -0.8688 -0.8688 0.0372 0.0372 0.8112 0.8112 1.1812 1.1812 1.8079 1.8079 2.3096 2.3096 6.2712 6.2712 9.5138 9.5138 10.4512 10.4512 10.9861 10.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2216-0.6094 ( 3339 PWs) bands (ev): -10.7552 -10.7552 -10.4161 -10.4161 -2.8837 -2.8837 -2.8217 -2.8217 -2.5643 -2.5643 -2.4891 -2.4891 -2.4484 -2.4484 -0.7284 -0.7284 0.3900 0.3900 0.7631 0.7631 1.5448 1.5448 1.8887 1.8887 2.6130 2.6130 6.4445 6.4445 9.2793 9.2793 10.2989 10.2989 11.0204 11.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2216-0.3609 ( 3349 PWs) bands (ev): -10.9523 -10.9523 -10.4541 -10.4541 -2.8921 -2.8921 -2.8534 -2.8534 -2.5813 -2.5813 -2.5038 -2.5038 -2.4682 -2.4682 -0.7844 -0.7844 1.0207 1.0207 1.2627 1.2627 2.0294 2.0294 2.1491 2.1491 2.7297 2.7297 6.2986 6.2986 9.2041 9.2041 9.3705 9.3705 10.8581 10.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4433-0.2248 ( 3345 PWs) bands (ev): -10.8904 -10.8904 -10.4498 -10.4498 -2.8920 -2.8920 -2.8434 -2.8434 -2.5786 -2.5786 -2.4946 -2.4946 -2.4655 -2.4655 -0.7428 -0.7428 0.7342 0.7342 1.1724 1.1724 1.8623 1.8623 2.2664 2.2664 2.5266 2.5266 6.3363 6.3363 8.9500 8.9500 10.1360 10.1360 10.9409 10.9409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4433 0.0237 ( 3353 PWs) bands (ev): -10.9372 -10.9372 -10.4722 -10.4722 -2.8922 -2.8922 -2.8540 -2.8540 -2.5804 -2.5804 -2.5044 -2.5044 -2.4673 -2.4673 -0.7597 -0.7597 1.0111 1.0111 1.2741 1.2741 2.0056 2.0056 2.2059 2.2059 2.6535 2.6535 6.3227 6.3227 9.1845 9.1845 9.4923 9.4923 10.8249 10.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4433 0.2722 ( 3356 PWs) bands (ev): -10.8753 -10.8753 -10.4671 -10.4671 -2.8882 -2.8882 -2.8429 -2.8429 -2.5725 -2.5725 -2.4994 -2.4994 -2.4637 -2.4637 -0.7549 -0.7549 0.5589 0.5589 1.2887 1.2887 1.7655 1.7655 2.3991 2.3991 2.7305 2.7305 6.2552 6.2552 8.5156 8.5156 10.2093 10.2093 10.8617 10.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4433 0.5207 ( 3336 PWs) bands (ev): -10.7311 -10.7311 -10.4421 -10.4421 -2.8817 -2.8817 -2.8228 -2.8228 -2.5612 -2.5612 -2.4919 -2.4919 -2.4488 -2.4488 -0.8227 -0.8227 0.2325 0.2325 1.0174 1.0174 1.5019 1.5019 2.1311 2.1311 2.6156 2.6156 6.2595 6.2595 8.9402 8.9402 10.5114 10.5114 10.6990 10.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4433-1.2188 ( 3353 PWs) bands (ev): -10.5671 -10.5671 -10.4293 -10.4293 -2.8677 -2.8677 -2.8137 -2.8137 -2.5479 -2.5479 -2.4793 -2.4793 -2.4451 -2.4451 -0.9191 -0.9191 0.1481 0.1481 0.6393 0.6393 1.2210 1.2210 1.8767 1.8767 2.3212 2.3212 6.3158 6.3158 9.7991 9.7991 10.0224 10.0224 10.9425 10.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4433-0.9703 ( 3345 PWs) bands (ev): -10.4735 -10.4735 -10.4474 -10.4474 -2.8557 -2.8557 -2.8150 -2.8150 -2.5424 -2.5424 -2.4688 -2.4688 -2.4470 -2.4470 -0.9054 -0.9054 0.1730 0.1730 0.5848 0.5848 0.7368 0.7368 1.8667 1.8667 2.2198 2.2198 6.3841 6.3841 9.7198 9.7198 10.4602 10.4602 11.0491 11.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4433-0.7218 ( 3336 PWs) bands (ev): -10.5921 -10.5921 -10.4038 -10.4038 -2.8708 -2.8708 -2.8088 -2.8088 -2.5485 -2.5485 -2.4775 -2.4775 -2.4412 -2.4412 -0.8045 -0.8045 0.2650 0.2650 0.5174 0.5174 1.0633 1.0633 1.5757 1.5757 2.5307 2.5307 6.4887 6.4887 9.6624 9.6624 10.6292 10.6292 11.1343 11.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4433-0.4733 ( 3339 PWs) bands (ev): -10.7552 -10.7552 -10.4161 -10.4161 -2.8837 -2.8837 -2.8217 -2.8217 -2.5643 -2.5643 -2.4891 -2.4891 -2.4484 -2.4484 -0.7284 -0.7284 0.3900 0.3900 0.7631 0.7631 1.5448 1.5448 1.8887 1.8887 2.6130 2.6130 6.4445 6.4445 9.2793 9.2793 10.2989 10.2989 11.0204 11.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6649-0.3372 ( 3339 PWs) bands (ev): -10.6688 -10.6688 -10.4323 -10.4323 -2.8882 -2.8882 -2.8157 -2.8157 -2.5827 -2.5827 -2.4682 -2.4682 -2.4404 -2.4404 -0.8088 -0.8088 0.1501 0.1501 0.8501 0.8501 1.5754 1.5754 1.9902 1.9902 2.3183 2.3183 6.1821 6.1821 9.0995 9.0995 10.6476 10.6476 11.1851 11.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6649-0.0887 ( 3344 PWs) bands (ev): -10.7344 -10.7344 -10.4393 -10.4393 -2.8840 -2.8840 -2.8259 -2.8259 -2.5658 -2.5658 -2.4908 -2.4908 -2.4487 -2.4487 -0.7616 -0.7616 0.4918 0.4918 0.7910 0.7910 1.5867 1.5867 1.9049 1.9049 2.4482 2.4482 6.4173 6.4173 9.5866 9.5866 10.2678 10.2678 10.7749 10.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6649 0.1598 ( 3336 PWs) bands (ev): -10.7311 -10.7311 -10.4421 -10.4421 -2.8817 -2.8817 -2.8228 -2.8228 -2.5612 -2.5612 -2.4919 -2.4919 -2.4488 -2.4488 -0.8227 -0.8227 0.2325 0.2325 1.0174 1.0174 1.5019 1.5019 2.1311 2.1311 2.6156 2.6156 6.2595 6.2595 8.9402 8.9402 10.5114 10.5114 10.6990 10.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6649 0.4083 ( 3344 PWs) bands (ev): -10.6639 -10.6639 -10.4353 -10.4353 -2.8860 -2.8860 -2.8095 -2.8095 -2.5783 -2.5783 -2.4641 -2.4641 -2.4429 -2.4429 -0.9879 -0.9879 -0.1281 -0.1281 1.1691 1.1691 1.4754 1.4754 2.3616 2.3616 2.7114 2.7114 5.7733 5.7733 8.4216 8.4216 10.4910 10.4910 10.7526 10.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6649-1.3312 ( 3352 PWs) bands (ev): -10.5697 -10.5697 -10.4240 -10.4240 -2.8786 -2.8786 -2.8050 -2.8050 -2.5702 -2.5702 -2.4620 -2.4620 -2.4349 -2.4349 -1.0820 -1.0820 -0.2136 -0.2136 0.9562 0.9562 1.4289 1.4289 2.1519 2.1519 2.5558 2.5558 5.7896 5.7896 8.8554 8.8554 10.1572 10.1572 10.7858 10.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6649-1.0827 ( 3350 PWs) bands (ev): -10.4919 -10.4919 -10.4274 -10.4274 -2.8533 -2.8533 -2.8146 -2.8146 -2.5392 -2.5392 -2.4662 -2.4662 -2.4526 -2.4526 -1.0132 -1.0132 0.0278 0.0278 0.4638 0.4638 1.1266 1.1266 2.0454 2.0454 2.2399 2.2399 6.1480 6.1480 9.6761 9.6761 9.7565 9.7565 11.3878 11.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6649-0.8342 ( 3345 PWs) bands (ev): -10.4735 -10.4735 -10.4474 -10.4474 -2.8557 -2.8557 -2.8150 -2.8150 -2.5424 -2.5424 -2.4688 -2.4688 -2.4470 -2.4470 -0.9054 -0.9054 0.1730 0.1730 0.5848 0.5848 0.7368 0.7368 1.8667 1.8667 2.2198 2.2198 6.3841 6.3841 9.7198 9.7198 10.4602 10.4602 11.0491 11.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6649-0.5857 ( 3338 PWs) bands (ev): -10.5651 -10.5651 -10.4317 -10.4317 -2.8800 -2.8800 -2.8089 -2.8089 -2.5726 -2.5726 -2.4658 -2.4658 -2.4310 -2.4310 -0.8688 -0.8688 0.0372 0.0372 0.8112 0.8112 1.1812 1.1812 1.8079 1.8079 2.3096 2.3096 6.2712 6.2712 9.5138 9.5138 10.4512 10.4512 10.9860 10.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8865 0.4496 ( 3350 PWs) bands (ev): -10.5041 -10.5041 -10.4934 -10.4934 -2.8898 -2.8898 -2.8094 -2.8094 -2.5902 -2.5902 -2.4618 -2.4618 -2.4187 -2.4187 -0.9238 -0.9238 -0.0948 -0.0948 1.0212 1.0212 1.5013 1.5013 1.6877 1.6877 2.2422 2.2422 6.0418 6.0418 9.0782 9.0782 10.6418 10.6418 11.2404 11.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8865 0.6981 ( 3342 PWs) bands (ev): -10.5425 -10.5425 -10.4550 -10.4550 -2.8797 -2.8797 -2.8118 -2.8118 -2.5740 -2.5740 -2.4665 -2.4665 -2.4328 -2.4328 -0.8971 -0.8971 0.0653 0.0653 0.9023 0.9023 1.1687 1.1687 1.8742 1.8742 2.1643 2.1643 6.2567 6.2567 9.6146 9.6146 10.4777 10.4777 10.8314 10.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8865 0.9466 ( 3353 PWs) bands (ev): -10.5671 -10.5671 -10.4293 -10.4293 -2.8677 -2.8677 -2.8137 -2.8137 -2.5479 -2.5479 -2.4793 -2.4793 -2.4451 -2.4451 -0.9191 -0.9191 0.1481 0.1481 0.6393 0.6393 1.2210 1.2210 1.8767 1.8767 2.3212 2.3212 6.3158 6.3158 9.7991 9.7991 10.0224 10.0224 10.9426 10.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8865 1.1951 ( 3352 PWs) bands (ev): -10.5697 -10.5697 -10.4240 -10.4240 -2.8786 -2.8786 -2.8050 -2.8050 -2.5702 -2.5702 -2.4620 -2.4620 -2.4349 -2.4349 -1.0820 -1.0820 -0.2136 -0.2136 0.9562 0.9562 1.4289 1.4289 2.1519 2.1519 2.5558 2.5558 5.7896 5.7896 8.8554 8.8554 10.1572 10.1572 10.7858 10.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8865-0.5444 ( 3346 PWs) bands (ev): -10.5661 -10.5661 -10.4260 -10.4260 -2.8901 -2.8901 -2.8012 -2.8012 -2.5873 -2.5873 -2.4564 -2.4564 -2.4182 -2.4182 -1.1709 -1.1709 -0.3812 -0.3812 1.1693 1.1693 1.5223 1.5223 2.3480 2.3480 2.7024 2.7024 5.4142 5.4142 8.3856 8.3856 10.1788 10.1788 10.6336 10.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1830-0.1124 ( 3365 PWs) bands (ev): -11.0723 -11.0723 -10.4934 -10.4934 -2.9026 -2.9026 -2.8768 -2.8768 -2.6110 -2.6110 -2.4975 -2.4975 -2.4821 -2.4821 -0.8812 -0.8812 1.6314 1.6314 1.8951 1.8951 2.2728 2.2728 2.4338 2.4338 2.6911 2.6911 5.7787 5.7787 8.6111 8.6111 9.6596 9.6596 10.5070 10.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1830 0.1361 ( 3363 PWs) bands (ev): -11.0667 -11.0667 -10.5004 -10.5004 -2.9016 -2.9016 -2.8768 -2.8768 -2.6097 -2.6097 -2.4984 -2.4984 -2.4811 -2.4811 -0.8647 -0.8647 1.5944 1.5944 1.8855 1.8855 2.2163 2.2163 2.4721 2.4721 2.7366 2.7366 5.8039 5.8039 8.5652 8.5652 9.6489 9.6489 10.5393 10.5393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1830 0.3846 ( 3353 PWs) bands (ev): -10.9372 -10.9372 -10.4722 -10.4722 -2.8922 -2.8922 -2.8540 -2.8540 -2.5804 -2.5804 -2.5044 -2.5044 -2.4673 -2.4673 -0.7597 -0.7597 1.0111 1.0111 1.2741 1.2741 2.0056 2.0056 2.2059 2.2059 2.6535 2.6535 6.3227 6.3227 9.1845 9.1845 9.4923 9.4923 10.8249 10.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1830 0.6331 ( 3344 PWs) bands (ev): -10.7344 -10.7344 -10.4393 -10.4393 -2.8840 -2.8840 -2.8259 -2.8259 -2.5658 -2.5658 -2.4908 -2.4908 -2.4487 -2.4487 -0.7616 -0.7616 0.4918 0.4918 0.7910 0.7910 1.5867 1.5867 1.9049 1.9049 2.4482 2.4482 6.4173 6.4173 9.5866 9.5866 10.2678 10.2678 10.7750 10.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1830-1.1064 ( 3342 PWs) bands (ev): -10.5425 -10.5425 -10.4550 -10.4550 -2.8797 -2.8797 -2.8118 -2.8118 -2.5740 -2.5740 -2.4665 -2.4665 -2.4328 -2.4328 -0.8971 -0.8971 0.0653 0.0653 0.9023 0.9023 1.1687 1.1687 1.8742 1.8742 2.1643 2.1643 6.2567 6.2567 9.6146 9.6146 10.4777 10.4777 10.8314 10.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1830-0.8579 ( 3338 PWs) bands (ev): -10.5651 -10.5651 -10.4317 -10.4317 -2.8800 -2.8800 -2.8089 -2.8089 -2.5726 -2.5726 -2.4658 -2.4658 -2.4310 -2.4310 -0.8688 -0.8688 0.0372 0.0372 0.8112 0.8112 1.1812 1.1812 1.8079 1.8079 2.3096 2.3096 6.2712 6.2712 9.5138 9.5138 10.4512 10.4512 10.9860 10.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1830-0.6094 ( 3339 PWs) bands (ev): -10.7552 -10.7552 -10.4161 -10.4161 -2.8837 -2.8837 -2.8217 -2.8217 -2.5643 -2.5643 -2.4891 -2.4891 -2.4484 -2.4484 -0.7284 -0.7284 0.3900 0.3900 0.7631 0.7631 1.5448 1.5448 1.8887 1.8887 2.6130 2.6130 6.4445 6.4445 9.2793 9.2793 10.2989 10.2989 11.0204 11.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1830-0.3609 ( 3349 PWs) bands (ev): -10.9523 -10.9523 -10.4541 -10.4541 -2.8921 -2.8921 -2.8534 -2.8534 -2.5813 -2.5813 -2.5038 -2.5038 -2.4682 -2.4682 -0.7844 -0.7844 1.0207 1.0207 1.2627 1.2627 2.0294 2.0294 2.1491 2.1491 2.7297 2.7297 6.2986 6.2986 9.2041 9.2041 9.3705 9.3705 10.8581 10.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0386-0.2248 ( 3363 PWs) bands (ev): -11.0667 -11.0667 -10.5004 -10.5004 -2.9016 -2.9016 -2.8768 -2.8768 -2.6097 -2.6097 -2.4984 -2.4984 -2.4811 -2.4811 -0.8647 -0.8647 1.5944 1.5944 1.8855 1.8855 2.2163 2.2163 2.4721 2.4721 2.7366 2.7366 5.8039 5.8039 8.5652 8.5652 9.6489 9.6489 10.5393 10.5393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0386 0.0237 ( 3360 PWs) bands (ev): -11.1236 -11.1236 -10.5370 -10.5370 -2.9101 -2.9101 -2.8878 -2.8878 -2.6275 -2.6275 -2.4934 -2.4934 -2.4865 -2.4865 -0.8876 -0.8876 2.0101 2.0101 2.2767 2.2767 2.5255 2.5255 2.5633 2.5633 2.6438 2.6438 5.3846 5.3846 8.0649 8.0649 10.2441 10.2441 10.3574 10.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0386 0.2722 ( 3355 PWs) bands (ev): -11.0441 -11.0441 -10.5285 -10.5285 -2.9036 -2.9036 -2.8743 -2.8743 -2.6076 -2.6076 -2.4970 -2.4970 -2.4802 -2.4802 -0.7936 -0.7936 1.5850 1.5850 1.9070 1.9070 2.2431 2.2431 2.4331 2.4331 2.5322 2.5322 5.9685 5.9685 8.6453 8.6453 9.8164 9.8164 10.5089 10.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0386 0.5207 ( 3347 PWs) bands (ev): -10.8572 -10.8572 -10.4885 -10.4885 -2.8937 -2.8937 -2.8461 -2.8461 -2.5793 -2.5793 -2.4960 -2.4960 -2.4639 -2.4639 -0.7239 -0.7239 0.8509 0.8509 1.2260 1.2260 1.8261 1.8261 2.1848 2.1848 2.4106 2.4106 6.3455 6.3455 9.2382 9.2382 10.2901 10.2901 10.9268 10.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0386-1.2188 ( 3348 PWs) bands (ev): -10.6370 -10.6370 -10.4661 -10.4661 -2.8889 -2.8889 -2.8201 -2.8201 -2.5849 -2.5849 -2.4698 -2.4698 -2.4422 -2.4422 -0.8826 -0.8826 0.2013 0.2013 1.1054 1.1054 1.5378 1.5378 1.8520 1.8520 2.3089 2.3089 6.1061 6.1061 9.2191 9.2191 10.7054 10.7054 11.1383 11.1389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0386-0.9703 ( 3342 PWs) bands (ev): -10.5256 -10.5256 -10.4711 -10.4711 -2.8897 -2.8897 -2.8081 -2.8081 -2.5898 -2.5898 -2.4609 -2.4609 -2.4189 -2.4189 -0.9696 -0.9696 -0.1289 -0.1289 1.0346 1.0346 1.4680 1.4680 1.8255 1.8255 2.3050 2.3050 5.9480 5.9480 9.0502 9.0502 10.5162 10.5162 11.0165 11.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0386-0.7218 ( 3332 PWs) bands (ev): -10.6854 -10.6854 -10.4137 -10.4137 -2.8872 -2.8872 -2.8108 -2.8108 -2.5799 -2.5799 -2.4657 -2.4657 -2.4398 -2.4398 -0.8169 -0.8169 0.0335 0.0335 0.8051 0.8051 1.5361 1.5361 2.1615 2.1615 2.4709 2.4709 6.1102 6.1102 8.8582 8.8582 10.5529 10.5529 11.0816 11.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0386-0.4733 ( 3339 PWs) bands (ev): -10.8968 -10.8968 -10.4420 -10.4420 -2.8897 -2.8897 -2.8419 -2.8419 -2.5758 -2.5758 -2.4959 -2.4959 -2.4654 -2.4654 -0.7586 -0.7586 0.6387 0.6387 1.1801 1.1801 1.8180 1.8180 2.3455 2.3455 2.6876 2.6876 6.2931 6.2931 8.6558 8.6558 10.1296 10.1296 10.9146 10.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2602-0.3372 ( 3353 PWs) bands (ev): -10.9372 -10.9372 -10.4722 -10.4722 -2.8922 -2.8922 -2.8540 -2.8540 -2.5804 -2.5804 -2.5044 -2.5044 -2.4673 -2.4673 -0.7597 -0.7597 1.0111 1.0111 1.2741 1.2741 2.0056 2.0056 2.2059 2.2059 2.6535 2.6535 6.3227 6.3227 9.1845 9.1845 9.4923 9.4923 10.8249 10.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2602-0.0887 ( 3355 PWs) bands (ev): -11.0441 -11.0441 -10.5285 -10.5285 -2.9036 -2.9036 -2.8743 -2.8743 -2.6076 -2.6076 -2.4970 -2.4970 -2.4802 -2.4802 -0.7936 -0.7936 1.5850 1.5850 1.9070 1.9070 2.2431 2.2431 2.4331 2.4331 2.5322 2.5322 5.9685 5.9685 8.6453 8.6453 9.8164 9.8164 10.5089 10.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2602 0.1598 ( 3363 PWs) bands (ev): -11.0286 -11.0286 -10.5474 -10.5474 -2.9016 -2.9016 -2.8743 -2.8743 -2.6045 -2.6045 -2.4991 -2.4991 -2.4781 -2.4781 -0.7479 -0.7479 1.4552 1.4552 1.9197 1.9197 2.1691 2.1691 2.4260 2.4260 2.6773 2.6773 6.0357 6.0357 8.5373 8.5373 9.7720 9.7720 10.5893 10.5893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2602 0.4083 ( 3359 PWs) bands (ev): -10.8949 -10.8949 -10.5217 -10.5217 -2.8926 -2.8926 -2.8553 -2.8553 -2.5782 -2.5782 -2.5059 -2.5059 -2.4654 -2.4654 -0.7000 -0.7000 0.9945 0.9945 1.3147 1.3147 1.9888 1.9888 2.2602 2.2602 2.4963 2.4963 6.3758 6.3758 9.2185 9.2185 9.7321 9.7321 10.7314 10.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2602-1.3312 ( 3352 PWs) bands (ev): -10.6960 -10.6960 -10.4808 -10.4808 -2.8835 -2.8835 -2.8306 -2.8306 -2.5662 -2.5662 -2.4935 -2.4935 -2.4494 -2.4494 -0.8301 -0.8301 0.4747 0.4747 0.9987 0.9987 1.6174 1.6174 1.9744 1.9744 2.3054 2.3054 6.3052 6.3052 9.7920 9.7920 10.1380 10.1380 10.6017 10.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2602-1.0827 ( 3345 PWs) bands (ev): -10.5180 -10.5180 -10.4792 -10.4792 -2.8789 -2.8789 -2.8128 -2.8128 -2.5743 -2.5743 -2.4658 -2.4658 -2.4356 -2.4356 -0.9837 -0.9837 0.0067 0.0067 1.0335 1.0335 1.2412 1.2412 1.9020 1.9020 2.2268 2.2268 6.0999 6.0999 9.5423 9.5423 10.1458 10.1458 10.8351 10.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2602-0.8342 ( 3337 PWs) bands (ev): -10.5782 -10.5782 -10.4171 -10.4171 -2.8797 -2.8797 -2.8056 -2.8056 -2.5708 -2.5708 -2.4642 -2.4642 -2.4309 -2.4309 -0.9225 -0.9225 -0.0660 -0.0660 0.8806 0.8806 1.1806 1.1806 1.8682 1.8682 2.4835 2.4835 6.1433 6.1433 9.2459 9.2459 10.4052 10.4052 10.9262 10.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2602-0.5857 ( 3331 PWs) bands (ev): -10.7540 -10.7540 -10.4171 -10.4171 -2.8828 -2.8828 -2.8203 -2.8203 -2.5624 -2.5624 -2.4894 -2.4894 -2.4484 -2.4484 -0.7574 -0.7574 0.2850 0.2850 0.8637 0.8637 1.4885 1.4885 1.9974 1.9974 2.6833 2.6833 6.3790 6.3790 9.0308 9.0308 10.3971 10.3971 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4819-0.4496 ( 3344 PWs) bands (ev): -10.7344 -10.7344 -10.4393 -10.4393 -2.8840 -2.8840 -2.8259 -2.8259 -2.5658 -2.5658 -2.4908 -2.4908 -2.4487 -2.4487 -0.7616 -0.7616 0.4918 0.4918 0.7910 0.7910 1.5867 1.5867 1.9049 1.9049 2.4482 2.4482 6.4173 6.4173 9.5866 9.5866 10.2678 10.2678 10.7749 10.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4819-0.2011 ( 3347 PWs) bands (ev): -10.8572 -10.8572 -10.4885 -10.4885 -2.8937 -2.8937 -2.8461 -2.8461 -2.5793 -2.5793 -2.4960 -2.4960 -2.4639 -2.4639 -0.7239 -0.7239 0.8509 0.8509 1.2260 1.2260 1.8261 1.8261 2.1848 2.1848 2.4106 2.4106 6.3455 6.3455 9.2382 9.2382 10.2901 10.2901 10.9268 10.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4819 0.0474 ( 3359 PWs) bands (ev): -10.8949 -10.8949 -10.5217 -10.5217 -2.8926 -2.8926 -2.8553 -2.8553 -2.5782 -2.5782 -2.5059 -2.5059 -2.4654 -2.4654 -0.7000 -0.7000 0.9945 0.9945 1.3147 1.3147 1.9888 1.9888 2.2602 2.2602 2.4963 2.4963 6.3758 6.3758 9.2185 9.2185 9.7321 9.7321 10.7314 10.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4819 0.2959 ( 3339 PWs) bands (ev): -10.8302 -10.8302 -10.5184 -10.5184 -2.8880 -2.8880 -2.8456 -2.8456 -2.5707 -2.5707 -2.5023 -2.5023 -2.4616 -2.4616 -0.7360 -0.7360 0.5435 0.5435 1.4346 1.4346 1.7640 1.7640 2.3178 2.3178 2.6754 2.6754 6.2416 6.2416 8.6119 8.6119 10.3211 10.3211 10.8167 10.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4819-1.4436 ( 3346 PWs) bands (ev): -10.6915 -10.6915 -10.4849 -10.4849 -2.8810 -2.8810 -2.8276 -2.8276 -2.5615 -2.5615 -2.4948 -2.4948 -2.4494 -2.4494 -0.8817 -0.8817 0.2395 0.2395 1.1529 1.1529 1.6100 1.6100 2.1680 2.1680 2.4665 2.4665 6.1479 6.1479 9.0285 9.0285 10.3521 10.3521 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4819-1.1951 ( 3347 PWs) bands (ev): -10.5412 -10.5412 -10.4555 -10.4555 -2.8651 -2.8651 -2.8173 -2.8173 -2.5472 -2.5472 -2.4804 -2.4804 -2.4480 -2.4480 -0.9901 -0.9901 0.0743 0.0743 0.7677 0.7677 1.3099 1.3099 2.0243 2.0243 2.2171 2.2171 6.1819 6.1819 9.4553 9.4553 10.1032 10.1032 10.9246 10.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4819-0.9466 ( 3352 PWs) bands (ev): -10.4832 -10.4832 -10.4371 -10.4371 -2.8548 -2.8548 -2.8148 -2.8148 -2.5411 -2.5411 -2.4678 -2.4678 -2.4493 -2.4493 -0.9530 -0.9530 0.0787 0.0787 0.5997 0.5997 0.8725 0.8725 1.8647 1.8647 2.3040 2.3040 6.2884 6.2884 9.5150 9.5150 10.3219 10.3219 11.1896 11.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4819-0.6981 ( 3339 PWs) bands (ev): -10.5856 -10.5856 -10.4105 -10.4105 -2.8699 -2.8699 -2.8102 -2.8102 -2.5483 -2.5483 -2.4781 -2.4781 -2.4423 -2.4423 -0.8400 -0.8400 0.2276 0.2276 0.5517 0.5517 1.1037 1.1037 1.6753 1.6753 2.4675 2.4675 6.4402 6.4402 9.7326 9.7326 10.4222 10.4222 10.9901 10.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0696 0.3372 ( 3342 PWs) bands (ev): -10.5425 -10.5425 -10.4550 -10.4550 -2.8797 -2.8797 -2.8118 -2.8118 -2.5740 -2.5740 -2.4665 -2.4665 -2.4328 -2.4328 -0.8971 -0.8971 0.0653 0.0653 0.9023 0.9023 1.1687 1.1687 1.8742 1.8742 2.1643 2.1643 6.2567 6.2567 9.6146 9.6146 10.4777 10.4777 10.8314 10.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0696 0.5857 ( 3348 PWs) bands (ev): -10.6370 -10.6370 -10.4661 -10.4661 -2.8889 -2.8889 -2.8201 -2.8201 -2.5849 -2.5849 -2.4698 -2.4698 -2.4422 -2.4422 -0.8826 -0.8826 0.2013 0.2013 1.1054 1.1054 1.5378 1.5378 1.8520 1.8520 2.3089 2.3089 6.1061 6.1061 9.2191 9.2191 10.7054 10.7055 11.1387 11.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0696 0.8342 ( 3352 PWs) bands (ev): -10.6960 -10.6960 -10.4808 -10.4808 -2.8835 -2.8835 -2.8306 -2.8306 -2.5662 -2.5662 -2.4935 -2.4935 -2.4494 -2.4494 -0.8301 -0.8301 0.4747 0.4747 0.9987 0.9987 1.6174 1.6174 1.9744 1.9744 2.3054 2.3054 6.3052 6.3052 9.7920 9.7920 10.1380 10.1380 10.6017 10.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0696 1.0827 ( 3346 PWs) bands (ev): -10.6915 -10.6915 -10.4849 -10.4849 -2.8810 -2.8810 -2.8276 -2.8276 -2.5615 -2.5615 -2.4948 -2.4948 -2.4494 -2.4494 -0.8817 -0.8817 0.2395 0.2395 1.1529 1.1529 1.6100 1.6100 2.1680 2.1680 2.4665 2.4665 6.1479 6.1479 9.0285 9.0285 10.3521 10.3521 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0696-0.6568 ( 3347 PWs) bands (ev): -10.6303 -10.6303 -10.4708 -10.4708 -2.8865 -2.8865 -2.8140 -2.8140 -2.5806 -2.5806 -2.4659 -2.4659 -2.4450 -2.4450 -1.0399 -1.0399 -0.0838 -0.0838 1.2671 1.2671 1.5865 1.5865 2.2827 2.2827 2.6383 2.6383 5.6850 5.6850 8.5608 8.5608 10.3860 10.3860 10.7120 10.7120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0696-0.4083 ( 3351 PWs) bands (ev): -10.5498 -10.5498 -10.4446 -10.4446 -2.8783 -2.8783 -2.8079 -2.8079 -2.5717 -2.5717 -2.4624 -2.4624 -2.4373 -2.4373 -1.1028 -1.1028 -0.1835 -0.1835 0.9828 0.9828 1.4965 1.4965 2.1286 2.1286 2.4811 2.4811 5.7628 5.7628 8.9437 8.9437 10.0783 10.0783 10.7231 10.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0696-0.1598 ( 3351 PWs) bands (ev): -10.4897 -10.4897 -10.4299 -10.4299 -2.8538 -2.8538 -2.8146 -2.8146 -2.5397 -2.5397 -2.4667 -2.4667 -2.4517 -2.4517 -0.9962 -0.9962 0.0337 0.0337 0.5177 0.5177 1.0419 1.0419 1.9759 1.9759 2.2814 2.2814 6.1907 6.1907 9.5077 9.5077 10.0327 10.0327 11.3039 11.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0696 0.0887 ( 3338 PWs) bands (ev): -10.4651 -10.4651 -10.4560 -10.4560 -2.8560 -2.8560 -2.8151 -2.8151 -2.5430 -2.5430 -2.4692 -2.4692 -2.4460 -2.4460 -0.8839 -0.8839 0.2357 0.2357 0.5673 0.5673 0.6535 0.6535 1.9701 1.9701 2.0943 2.0943 6.4248 6.4248 9.9002 9.9002 10.4225 10.4225 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8479 0.2248 ( 3338 PWs) bands (ev): -10.5651 -10.5651 -10.4317 -10.4317 -2.8800 -2.8800 -2.8089 -2.8089 -2.5726 -2.5726 -2.4658 -2.4658 -2.4310 -2.4310 -0.8688 -0.8688 0.0372 0.0372 0.8112 0.8112 1.1812 1.1812 1.8079 1.8079 2.3096 2.3096 6.2712 6.2712 9.5138 9.5138 10.4512 10.4512 10.9860 10.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8479 0.4733 ( 3342 PWs) bands (ev): -10.5256 -10.5256 -10.4711 -10.4711 -2.8897 -2.8897 -2.8081 -2.8081 -2.5898 -2.5898 -2.4609 -2.4609 -2.4189 -2.4189 -0.9696 -0.9696 -0.1289 -0.1289 1.0346 1.0346 1.4680 1.4680 1.8255 1.8255 2.3050 2.3050 5.9480 5.9480 9.0502 9.0502 10.5162 10.5162 11.0165 11.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8479 0.7218 ( 3345 PWs) bands (ev): -10.5180 -10.5180 -10.4792 -10.4792 -2.8789 -2.8789 -2.8128 -2.8128 -2.5743 -2.5743 -2.4658 -2.4658 -2.4356 -2.4356 -0.9837 -0.9837 0.0067 0.0067 1.0335 1.0335 1.2412 1.2412 1.9020 1.9020 2.2268 2.2268 6.0999 6.0999 9.5423 9.5423 10.1458 10.1458 10.8351 10.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8479 0.9703 ( 3347 PWs) bands (ev): -10.5412 -10.5412 -10.4555 -10.4555 -2.8651 -2.8651 -2.8173 -2.8173 -2.5472 -2.5472 -2.4804 -2.4804 -2.4480 -2.4480 -0.9901 -0.9901 0.0743 0.0743 0.7677 0.7677 1.3099 1.3099 2.0243 2.0243 2.2171 2.2171 6.1819 6.1819 9.4553 9.4553 10.1032 10.1032 10.9246 10.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8479-0.7692 ( 3351 PWs) bands (ev): -10.5498 -10.5498 -10.4446 -10.4446 -2.8783 -2.8783 -2.8079 -2.8079 -2.5717 -2.5717 -2.4624 -2.4624 -2.4373 -2.4373 -1.1028 -1.1028 -0.1835 -0.1835 0.9828 0.9828 1.4965 1.4965 2.1286 2.1286 2.4811 2.4811 5.7628 5.7628 8.9437 8.9437 10.0783 10.0783 10.7231 10.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8479-0.5207 ( 3353 PWs) bands (ev): -10.5612 -10.5612 -10.4317 -10.4317 -2.8900 -2.8900 -2.8024 -2.8024 -2.5878 -2.5878 -2.4572 -2.4572 -2.4187 -2.4187 -1.1419 -1.1419 -0.3372 -0.3372 1.1679 1.1679 1.4723 1.4723 2.2832 2.2832 2.6235 2.6235 5.5061 5.5061 8.5263 8.5263 10.2844 10.2844 10.7074 10.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8479-0.2722 ( 3345 PWs) bands (ev): -10.5797 -10.5797 -10.4143 -10.4143 -2.8792 -2.8792 -2.8041 -2.8041 -2.5698 -2.5698 -2.4627 -2.4627 -2.4323 -2.4323 -1.0118 -1.0118 -0.1695 -0.1695 0.9561 0.9561 1.2592 1.2592 2.0291 2.0291 2.5745 2.5745 5.9480 5.9480 8.9705 8.9705 10.3602 10.3602 10.7554 10.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8479-0.0237 ( 3339 PWs) bands (ev): -10.5856 -10.5856 -10.4105 -10.4105 -2.8699 -2.8699 -2.8102 -2.8102 -2.5483 -2.5483 -2.4781 -2.4781 -2.4423 -2.4423 -0.8400 -0.8400 0.2276 0.2276 0.5517 0.5517 1.1037 1.1037 1.6753 1.6753 2.4675 2.4675 6.4402 6.4402 9.7326 9.7326 10.4222 10.4222 10.9901 10.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6263 0.1124 ( 3339 PWs) bands (ev): -10.7552 -10.7552 -10.4161 -10.4161 -2.8837 -2.8837 -2.8217 -2.8217 -2.5643 -2.5643 -2.4891 -2.4891 -2.4484 -2.4484 -0.7284 -0.7284 0.3900 0.3900 0.7631 0.7631 1.5448 1.5448 1.8887 1.8887 2.6130 2.6130 6.4445 6.4445 9.2793 9.2793 10.2989 10.2989 11.0204 11.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6263 0.3609 ( 3332 PWs) bands (ev): -10.6854 -10.6854 -10.4137 -10.4137 -2.8872 -2.8872 -2.8108 -2.8108 -2.5799 -2.5799 -2.4657 -2.4657 -2.4398 -2.4398 -0.8169 -0.8169 0.0335 0.0335 0.8051 0.8051 1.5361 1.5361 2.1615 2.1615 2.4709 2.4709 6.1102 6.1102 8.8582 8.8582 10.5529 10.5529 11.0816 11.0816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6263 0.6094 ( 3337 PWs) bands (ev): -10.5782 -10.5782 -10.4171 -10.4171 -2.8797 -2.8797 -2.8056 -2.8056 -2.5708 -2.5708 -2.4642 -2.4642 -2.4309 -2.4309 -0.9225 -0.9225 -0.0660 -0.0660 0.8806 0.8806 1.1806 1.1806 1.8682 1.8682 2.4835 2.4835 6.1433 6.1433 9.2459 9.2459 10.4052 10.4052 10.9262 10.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6263 0.8579 ( 3352 PWs) bands (ev): -10.4832 -10.4832 -10.4371 -10.4371 -2.8548 -2.8548 -2.8148 -2.8148 -2.5411 -2.5411 -2.4678 -2.4678 -2.4493 -2.4493 -0.9530 -0.9530 0.0787 0.0787 0.5997 0.5997 0.8725 0.8725 1.8647 1.8647 2.3040 2.3040 6.2884 6.2884 9.5150 9.5150 10.3219 10.3219 11.1896 11.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6263-0.8816 ( 3351 PWs) bands (ev): -10.4897 -10.4897 -10.4299 -10.4299 -2.8538 -2.8538 -2.8146 -2.8146 -2.5397 -2.5397 -2.4667 -2.4667 -2.4517 -2.4517 -0.9962 -0.9962 0.0337 0.0337 0.5177 0.5177 1.0419 1.0419 1.9759 1.9759 2.2814 2.2814 6.1907 6.1907 9.5077 9.5077 10.0327 10.0327 11.3039 11.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6263-0.6331 ( 3345 PWs) bands (ev): -10.5797 -10.5797 -10.4143 -10.4143 -2.8792 -2.8792 -2.8041 -2.8041 -2.5698 -2.5698 -2.4627 -2.4627 -2.4323 -2.4323 -1.0118 -1.0118 -0.1695 -0.1695 0.9561 0.9561 1.2592 1.2592 2.0291 2.0291 2.5745 2.5745 5.9480 5.9480 8.9705 8.9705 10.3602 10.3602 10.7554 10.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6263-0.3846 ( 3340 PWs) bands (ev): -10.6836 -10.6836 -10.4148 -10.4148 -2.8863 -2.8863 -2.8082 -2.8082 -2.5780 -2.5780 -2.4641 -2.4641 -2.4407 -2.4407 -0.8981 -0.8981 -0.0819 -0.0819 0.9647 0.9647 1.4747 1.4747 2.2994 2.2994 2.6490 2.6490 5.9449 5.9449 8.5590 8.5590 10.5754 10.5754 10.9019 10.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6263-0.1361 ( 3331 PWs) bands (ev): -10.7540 -10.7540 -10.4171 -10.4171 -2.8828 -2.8828 -2.8203 -2.8203 -2.5624 -2.5624 -2.4894 -2.4894 -2.4484 -2.4484 -0.7574 -0.7574 0.2850 0.2850 0.8637 0.8637 1.4885 1.4885 1.9974 1.9974 2.6833 2.6833 6.3790 6.3790 9.0308 9.0308 10.3971 10.3971 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4047 0.0000 ( 3349 PWs) bands (ev): -10.9523 -10.9523 -10.4541 -10.4541 -2.8921 -2.8921 -2.8534 -2.8534 -2.5813 -2.5813 -2.5038 -2.5038 -2.4682 -2.4682 -0.7844 -0.7844 1.0207 1.0207 1.2627 1.2627 2.0294 2.0294 2.1491 2.1491 2.7297 2.7297 6.2986 6.2986 9.2041 9.2041 9.3705 9.3705 10.8581 10.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4047 0.2485 ( 3339 PWs) bands (ev): -10.8968 -10.8968 -10.4420 -10.4420 -2.8897 -2.8897 -2.8419 -2.8419 -2.5758 -2.5758 -2.4959 -2.4959 -2.4654 -2.4654 -0.7586 -0.7586 0.6387 0.6387 1.1801 1.1801 1.8180 1.8180 2.3455 2.3455 2.6876 2.6876 6.2931 6.2931 8.6558 8.6558 10.1296 10.1296 10.9146 10.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4047 0.4970 ( 3331 PWs) bands (ev): -10.7540 -10.7540 -10.4171 -10.4171 -2.8828 -2.8828 -2.8203 -2.8203 -2.5624 -2.5624 -2.4894 -2.4894 -2.4484 -2.4484 -0.7574 -0.7574 0.2850 0.2850 0.8637 0.8637 1.4885 1.4885 1.9974 1.9974 2.6833 2.6833 6.3790 6.3790 9.0308 9.0308 10.3971 10.3971 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4047 0.7455 ( 3339 PWs) bands (ev): -10.5856 -10.5856 -10.4105 -10.4105 -2.8699 -2.8699 -2.8102 -2.8102 -2.5483 -2.5483 -2.4781 -2.4781 -2.4423 -2.4423 -0.8400 -0.8400 0.2276 0.2276 0.5517 0.5517 1.1037 1.1037 1.6753 1.6753 2.4675 2.4675 6.4402 6.4402 9.7326 9.7326 10.4222 10.4222 10.9901 10.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4047-0.9940 ( 3338 PWs) bands (ev): -10.4651 -10.4651 -10.4560 -10.4560 -2.8560 -2.8560 -2.8151 -2.8151 -2.5430 -2.5430 -2.4692 -2.4692 -2.4460 -2.4460 -0.8839 -0.8839 0.2357 0.2357 0.5673 0.5673 0.6535 0.6535 1.9701 1.9701 2.0943 2.0943 6.4248 6.4248 9.9002 9.9002 10.4225 10.4225 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4047-0.7455 ( 3339 PWs) bands (ev): -10.5856 -10.5856 -10.4105 -10.4105 -2.8699 -2.8699 -2.8102 -2.8102 -2.5483 -2.5483 -2.4781 -2.4781 -2.4423 -2.4423 -0.8400 -0.8400 0.2276 0.2276 0.5517 0.5517 1.1037 1.1037 1.6753 1.6753 2.4675 2.4675 6.4402 6.4402 9.7326 9.7326 10.4222 10.4222 10.9901 10.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4047-0.4970 ( 3331 PWs) bands (ev): -10.7540 -10.7540 -10.4171 -10.4171 -2.8828 -2.8828 -2.8203 -2.8203 -2.5624 -2.5624 -2.4894 -2.4894 -2.4484 -2.4484 -0.7574 -0.7574 0.2850 0.2850 0.8637 0.8637 1.4885 1.4885 1.9974 1.9974 2.6833 2.6833 6.3790 6.3790 9.0308 9.0308 10.3971 10.3971 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4047-0.2485 ( 3339 PWs) bands (ev): -10.8968 -10.8968 -10.4420 -10.4420 -2.8897 -2.8897 -2.8419 -2.8419 -2.5758 -2.5758 -2.4959 -2.4959 -2.4654 -2.4654 -0.7586 -0.7586 0.6387 0.6387 1.1801 1.1801 1.8180 1.8180 2.3455 2.3455 2.6876 2.6876 6.2931 6.2931 8.6558 8.6558 10.1296 10.1296 10.9146 10.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3660-0.2248 ( 3345 PWs) bands (ev): -10.8904 -10.8904 -10.4498 -10.4498 -2.8920 -2.8920 -2.8434 -2.8434 -2.5786 -2.5786 -2.4946 -2.4946 -2.4655 -2.4655 -0.7428 -0.7428 0.7342 0.7342 1.1724 1.1724 1.8623 1.8623 2.2664 2.2664 2.5266 2.5266 6.3363 6.3363 8.9500 8.9500 10.1360 10.1360 10.9409 10.9409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3660 0.0237 ( 3353 PWs) bands (ev): -10.9372 -10.9372 -10.4722 -10.4722 -2.8922 -2.8922 -2.8540 -2.8540 -2.5804 -2.5804 -2.5044 -2.5044 -2.4673 -2.4673 -0.7597 -0.7597 1.0111 1.0111 1.2741 1.2741 2.0056 2.0056 2.2059 2.2059 2.6535 2.6535 6.3227 6.3227 9.1845 9.1845 9.4923 9.4923 10.8249 10.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3660 0.2722 ( 3356 PWs) bands (ev): -10.8753 -10.8753 -10.4671 -10.4671 -2.8882 -2.8882 -2.8429 -2.8429 -2.5725 -2.5725 -2.4994 -2.4994 -2.4637 -2.4637 -0.7549 -0.7549 0.5589 0.5589 1.2887 1.2887 1.7655 1.7655 2.3991 2.3991 2.7305 2.7305 6.2552 6.2552 8.5156 8.5156 10.2093 10.2093 10.8617 10.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3660 0.5207 ( 3336 PWs) bands (ev): -10.7311 -10.7311 -10.4421 -10.4421 -2.8817 -2.8817 -2.8228 -2.8228 -2.5612 -2.5612 -2.4919 -2.4919 -2.4488 -2.4488 -0.8227 -0.8227 0.2325 0.2325 1.0174 1.0174 1.5019 1.5019 2.1311 2.1311 2.6156 2.6156 6.2595 6.2595 8.9402 8.9402 10.5114 10.5114 10.6990 10.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3660-1.2188 ( 3353 PWs) bands (ev): -10.5671 -10.5671 -10.4293 -10.4293 -2.8677 -2.8677 -2.8137 -2.8137 -2.5479 -2.5479 -2.4793 -2.4793 -2.4451 -2.4451 -0.9191 -0.9191 0.1481 0.1481 0.6393 0.6393 1.2210 1.2210 1.8767 1.8767 2.3212 2.3212 6.3158 6.3158 9.7991 9.7991 10.0224 10.0224 10.9426 10.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3660-0.9703 ( 3345 PWs) bands (ev): -10.4735 -10.4735 -10.4474 -10.4474 -2.8557 -2.8557 -2.8150 -2.8150 -2.5424 -2.5424 -2.4688 -2.4688 -2.4470 -2.4470 -0.9054 -0.9054 0.1730 0.1730 0.5848 0.5848 0.7368 0.7368 1.8667 1.8667 2.2198 2.2198 6.3841 6.3841 9.7198 9.7198 10.4602 10.4602 11.0491 11.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3660-0.7218 ( 3336 PWs) bands (ev): -10.5921 -10.5921 -10.4038 -10.4038 -2.8708 -2.8708 -2.8088 -2.8088 -2.5485 -2.5485 -2.4775 -2.4775 -2.4412 -2.4412 -0.8045 -0.8045 0.2650 0.2650 0.5174 0.5174 1.0633 1.0633 1.5757 1.5757 2.5307 2.5307 6.4887 6.4887 9.6624 9.6624 10.6292 10.6292 11.1343 11.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3660-0.4733 ( 3339 PWs) bands (ev): -10.7552 -10.7552 -10.4161 -10.4161 -2.8837 -2.8837 -2.8217 -2.8217 -2.5643 -2.5643 -2.4891 -2.4891 -2.4484 -2.4484 -0.7284 -0.7284 0.3900 0.3900 0.7631 0.7631 1.5448 1.5448 1.8887 1.8887 2.6130 2.6130 6.4445 6.4445 9.2793 9.2793 10.2989 10.2989 11.0204 11.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1444-0.3372 ( 3353 PWs) bands (ev): -10.9372 -10.9372 -10.4722 -10.4722 -2.8922 -2.8922 -2.8540 -2.8540 -2.5804 -2.5804 -2.5044 -2.5044 -2.4673 -2.4673 -0.7597 -0.7597 1.0111 1.0111 1.2741 1.2741 2.0056 2.0056 2.2059 2.2059 2.6535 2.6535 6.3227 6.3227 9.1845 9.1845 9.4923 9.4923 10.8249 10.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1444-0.0887 ( 3355 PWs) bands (ev): -11.0441 -11.0441 -10.5285 -10.5285 -2.9036 -2.9036 -2.8743 -2.8743 -2.6076 -2.6076 -2.4970 -2.4970 -2.4802 -2.4802 -0.7936 -0.7936 1.5850 1.5850 1.9070 1.9070 2.2431 2.2431 2.4331 2.4331 2.5322 2.5322 5.9685 5.9685 8.6453 8.6453 9.8164 9.8164 10.5089 10.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1444 0.1598 ( 3363 PWs) bands (ev): -11.0286 -11.0286 -10.5474 -10.5474 -2.9016 -2.9016 -2.8743 -2.8743 -2.6045 -2.6045 -2.4991 -2.4991 -2.4781 -2.4781 -0.7479 -0.7479 1.4552 1.4552 1.9197 1.9197 2.1691 2.1691 2.4260 2.4260 2.6773 2.6773 6.0357 6.0357 8.5373 8.5373 9.7720 9.7720 10.5893 10.5893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1444 0.4083 ( 3359 PWs) bands (ev): -10.8949 -10.8949 -10.5217 -10.5217 -2.8926 -2.8926 -2.8553 -2.8553 -2.5782 -2.5782 -2.5059 -2.5059 -2.4654 -2.4654 -0.7000 -0.7000 0.9945 0.9945 1.3147 1.3147 1.9888 1.9888 2.2602 2.2602 2.4963 2.4963 6.3758 6.3758 9.2185 9.2185 9.7321 9.7321 10.7314 10.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1444-1.3312 ( 3352 PWs) bands (ev): -10.6960 -10.6960 -10.4808 -10.4808 -2.8835 -2.8835 -2.8306 -2.8306 -2.5662 -2.5662 -2.4935 -2.4935 -2.4494 -2.4494 -0.8301 -0.8301 0.4747 0.4747 0.9987 0.9987 1.6174 1.6174 1.9744 1.9744 2.3054 2.3054 6.3052 6.3052 9.7920 9.7920 10.1380 10.1380 10.6017 10.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1444-1.0827 ( 3345 PWs) bands (ev): -10.5180 -10.5180 -10.4792 -10.4792 -2.8789 -2.8789 -2.8128 -2.8128 -2.5743 -2.5743 -2.4658 -2.4658 -2.4356 -2.4356 -0.9837 -0.9837 0.0067 0.0067 1.0335 1.0335 1.2412 1.2412 1.9020 1.9020 2.2268 2.2268 6.0999 6.0999 9.5423 9.5423 10.1458 10.1458 10.8351 10.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1444-0.8342 ( 3337 PWs) bands (ev): -10.5782 -10.5782 -10.4171 -10.4171 -2.8797 -2.8797 -2.8056 -2.8056 -2.5708 -2.5708 -2.4642 -2.4642 -2.4309 -2.4309 -0.9225 -0.9225 -0.0660 -0.0660 0.8806 0.8806 1.1806 1.1806 1.8682 1.8682 2.4835 2.4835 6.1433 6.1433 9.2459 9.2459 10.4052 10.4052 10.9262 10.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1444-0.5857 ( 3331 PWs) bands (ev): -10.7540 -10.7540 -10.4171 -10.4171 -2.8828 -2.8828 -2.8203 -2.8203 -2.5624 -2.5624 -2.4894 -2.4894 -2.4484 -2.4484 -0.7574 -0.7574 0.2850 0.2850 0.8637 0.8637 1.4885 1.4885 1.9974 1.9974 2.6833 2.6833 6.3790 6.3790 9.0308 9.0308 10.3971 10.3971 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0772-0.4496 ( 3356 PWs) bands (ev): -10.8753 -10.8753 -10.4671 -10.4671 -2.8882 -2.8882 -2.8429 -2.8429 -2.5725 -2.5725 -2.4994 -2.4994 -2.4637 -2.4637 -0.7549 -0.7549 0.5589 0.5589 1.2887 1.2887 1.7655 1.7655 2.3991 2.3991 2.7305 2.7305 6.2552 6.2552 8.5156 8.5156 10.2093 10.2093 10.8617 10.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0772-0.2011 ( 3363 PWs) bands (ev): -11.0286 -11.0286 -10.5474 -10.5474 -2.9016 -2.9016 -2.8743 -2.8743 -2.6045 -2.6045 -2.4991 -2.4991 -2.4781 -2.4781 -0.7479 -0.7479 1.4552 1.4552 1.9197 1.9197 2.1691 2.1691 2.4260 2.4260 2.6773 2.6773 6.0357 6.0357 8.5373 8.5373 9.7720 9.7720 10.5893 10.5893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0772 0.0474 ( 3360 PWs) bands (ev): -11.0734 -11.0734 -10.5994 -10.5994 -2.9097 -2.9097 -2.8823 -2.8823 -2.6193 -2.6193 -2.4930 -2.4930 -2.4828 -2.4828 -0.7081 -0.7081 1.7659 1.7659 2.2402 2.2402 2.3725 2.3725 2.4748 2.4748 2.6904 2.6904 5.8242 5.8242 8.0641 8.0641 10.3059 10.3059 10.4234 10.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0772 0.2959 ( 3363 PWs) bands (ev): -10.9884 -10.9884 -10.5953 -10.5953 -2.9041 -2.9041 -2.8714 -2.8714 -2.6020 -2.6020 -2.4974 -2.4974 -2.4768 -2.4768 -0.6314 -0.6314 1.4805 1.4805 1.8344 1.8344 2.1117 2.1117 2.4115 2.4115 2.5325 2.5325 6.2397 6.2397 8.6595 8.6595 10.0550 10.0550 10.5457 10.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0772-1.4436 ( 3360 PWs) bands (ev): -10.8050 -10.8050 -10.5469 -10.5469 -2.8940 -2.8940 -2.8484 -2.8484 -2.5777 -2.5777 -2.4988 -2.4988 -2.4621 -2.4621 -0.7148 -0.7148 0.9160 0.9160 1.3349 1.3349 1.7346 1.7346 2.0685 2.0685 2.4607 2.4607 6.3128 6.3128 9.3677 9.3677 10.5092 10.5092 10.8837 10.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0772-1.1951 ( 3354 PWs) bands (ev): -10.6000 -10.6000 -10.5039 -10.5039 -2.8886 -2.8886 -2.8215 -2.8215 -2.5853 -2.5853 -2.4699 -2.4699 -2.4444 -2.4444 -0.9760 -0.9760 0.1512 0.1512 1.3403 1.3403 1.5717 1.5717 1.8146 1.8146 2.4049 2.4049 5.9189 5.9189 9.1966 9.1966 10.5680 10.5680 10.6872 10.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0772-0.9466 ( 3346 PWs) bands (ev): -10.5471 -10.5471 -10.4477 -10.4477 -2.8898 -2.8898 -2.8051 -2.8051 -2.5889 -2.5889 -2.4589 -2.4589 -2.4191 -2.4191 -1.0637 -1.0637 -0.2298 -0.2298 1.1150 1.1150 1.4267 1.4267 2.0876 2.0876 2.4548 2.4548 5.7262 5.7262 8.8403 8.8403 10.4731 10.4731 10.6757 10.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0772-0.6981 ( 3340 PWs) bands (ev): -10.6836 -10.6836 -10.4148 -10.4148 -2.8863 -2.8863 -2.8082 -2.8082 -2.5780 -2.5780 -2.4641 -2.4641 -2.4407 -2.4407 -0.8981 -0.8981 -0.0819 -0.0819 0.9647 0.9647 1.4747 1.4747 2.2994 2.2994 2.6490 2.6490 5.9449 5.9449 8.5590 8.5590 10.5754 10.5754 10.9019 10.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989-0.5620 ( 3336 PWs) bands (ev): -10.7311 -10.7311 -10.4421 -10.4421 -2.8817 -2.8817 -2.8228 -2.8228 -2.5612 -2.5612 -2.4919 -2.4919 -2.4488 -2.4488 -0.8227 -0.8227 0.2325 0.2325 1.0174 1.0174 1.5019 1.5019 2.1311 2.1311 2.6156 2.6156 6.2595 6.2595 8.9402 8.9402 10.5114 10.5114 10.6990 10.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989-0.3135 ( 3359 PWs) bands (ev): -10.8949 -10.8949 -10.5217 -10.5217 -2.8926 -2.8926 -2.8553 -2.8553 -2.5782 -2.5782 -2.5059 -2.5059 -2.4654 -2.4654 -0.7000 -0.7000 0.9945 0.9945 1.3147 1.3147 1.9888 1.9888 2.2602 2.2602 2.4963 2.4963 6.3758 6.3758 9.2185 9.2185 9.7321 9.7321 10.7314 10.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989-0.0650 ( 3363 PWs) bands (ev): -10.9884 -10.9884 -10.5953 -10.5953 -2.9041 -2.9041 -2.8714 -2.8714 -2.6020 -2.6020 -2.4974 -2.4974 -2.4768 -2.4768 -0.6314 -0.6314 1.4805 1.4805 1.8344 1.8344 2.1117 2.1117 2.4115 2.4115 2.5325 2.5325 6.2397 6.2397 8.6595 8.6595 10.0550 10.0550 10.5457 10.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989 0.1835 ( 3376 PWs) bands (ev): -10.9671 -10.9671 -10.6200 -10.6200 -2.9023 -2.9023 -2.8713 -2.8713 -2.5991 -2.5991 -2.4991 -2.4991 -2.4750 -2.4750 -0.5726 -0.5726 1.2874 1.2874 1.9447 1.9447 2.0807 2.0807 2.3310 2.3310 2.6600 2.6600 6.3167 6.3167 8.5528 8.5528 9.9763 9.9763 10.6291 10.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989-1.5560 ( 3353 PWs) bands (ev): -10.8371 -10.8371 -10.5867 -10.5867 -2.8930 -2.8930 -2.8564 -2.8564 -2.5761 -2.5761 -2.5071 -2.5071 -2.4636 -2.4636 -0.6405 -0.6405 0.9793 0.9793 1.4215 1.4215 1.8892 1.8892 2.2239 2.2239 2.4502 2.4502 6.4228 6.4228 9.3056 9.3056 9.9817 9.9817 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989-1.3075 ( 3346 PWs) bands (ev): -10.6536 -10.6536 -10.5254 -10.5254 -2.8823 -2.8823 -2.8330 -2.8330 -2.5651 -2.5651 -2.4956 -2.4956 -2.4498 -2.4498 -0.8877 -0.8877 0.3877 0.3877 1.2312 1.2312 1.6530 1.6530 1.9595 1.9595 2.3199 2.3199 6.1741 6.1741 9.6118 9.6118 10.0822 10.0822 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989-1.0590 ( 3350 PWs) bands (ev): -10.5249 -10.5249 -10.4710 -10.4710 -2.8783 -2.8783 -2.8111 -2.8111 -2.5734 -2.5734 -2.4640 -2.4640 -2.4377 -2.4377 -1.0659 -1.0659 -0.0961 -0.0961 1.0351 1.0351 1.4055 1.4055 1.9920 1.9920 2.3747 2.3747 5.8925 5.8925 9.2173 9.2173 10.0946 10.0946 10.6833 10.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2989-0.8105 ( 3345 PWs) bands (ev): -10.5797 -10.5797 -10.4143 -10.4143 -2.8792 -2.8792 -2.8041 -2.8041 -2.5698 -2.5698 -2.4627 -2.4627 -2.4323 -2.4323 -1.0118 -1.0118 -0.1695 -0.1695 0.9561 0.9561 1.2592 1.2592 2.0291 2.0291 2.5745 2.5745 5.9480 5.9480 8.9705 8.9705 10.3602 10.3603 10.7554 10.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2526 0.2248 ( 3353 PWs) bands (ev): -10.5671 -10.5671 -10.4293 -10.4293 -2.8677 -2.8677 -2.8137 -2.8137 -2.5479 -2.5479 -2.4793 -2.4793 -2.4451 -2.4451 -0.9191 -0.9191 0.1481 0.1481 0.6393 0.6393 1.2210 1.2210 1.8767 1.8767 2.3212 2.3212 6.3158 6.3158 9.7991 9.7991 10.0224 10.0224 10.9426 10.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2526 0.4733 ( 3352 PWs) bands (ev): -10.6960 -10.6960 -10.4808 -10.4808 -2.8835 -2.8835 -2.8306 -2.8306 -2.5662 -2.5662 -2.4935 -2.4935 -2.4494 -2.4494 -0.8301 -0.8301 0.4747 0.4747 0.9987 0.9987 1.6174 1.6174 1.9744 1.9744 2.3054 2.3054 6.3052 6.3052 9.7920 9.7920 10.1380 10.1380 10.6017 10.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2526 0.7218 ( 3360 PWs) bands (ev): -10.8050 -10.8050 -10.5469 -10.5469 -2.8940 -2.8940 -2.8484 -2.8484 -2.5777 -2.5777 -2.4988 -2.4988 -2.4621 -2.4621 -0.7148 -0.7148 0.9160 0.9160 1.3349 1.3349 1.7346 1.7346 2.0685 2.0685 2.4607 2.4607 6.3128 6.3128 9.3677 9.3677 10.5092 10.5092 10.8837 10.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2526 0.9703 ( 3353 PWs) bands (ev): -10.8371 -10.8371 -10.5867 -10.5867 -2.8930 -2.8930 -2.8564 -2.8564 -2.5761 -2.5761 -2.5071 -2.5071 -2.4636 -2.4636 -0.6405 -0.6405 0.9793 0.9793 1.4215 1.4215 1.8892 1.8892 2.2239 2.2239 2.4502 2.4502 6.4228 6.4228 9.3056 9.3056 9.9817 9.9817 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2526-0.7692 ( 3353 PWs) bands (ev): -10.7762 -10.7762 -10.5779 -10.5779 -2.8898 -2.8898 -2.8482 -2.8482 -2.5718 -2.5718 -2.5030 -2.5030 -2.4606 -2.4606 -0.7199 -0.7199 0.6301 0.6301 1.5346 1.5346 1.8338 1.8338 2.0502 2.0502 2.6213 2.6213 6.2451 6.2451 8.9123 8.9123 10.4331 10.4331 10.8068 10.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2526-0.5207 ( 3337 PWs) bands (ev): -10.6504 -10.6504 -10.5283 -10.5283 -2.8812 -2.8812 -2.8318 -2.8318 -2.5631 -2.5631 -2.4961 -2.4961 -2.4498 -2.4498 -0.9069 -0.9069 0.2979 0.2979 1.2566 1.2566 1.7000 1.7000 2.0199 2.0199 2.3852 2.3852 6.1091 6.1091 9.2706 9.2706 10.1845 10.1845 10.7557 10.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2526-0.2722 ( 3356 PWs) bands (ev): -10.5234 -10.5234 -10.4734 -10.4734 -2.8641 -2.8641 -2.8189 -2.8189 -2.5470 -2.5470 -2.4809 -2.4809 -2.4492 -2.4492 -1.0176 -1.0176 0.0452 0.0452 0.8439 0.8439 1.3170 1.3170 2.0463 2.0463 2.2208 2.2208 6.1237 6.1237 9.3032 9.3032 10.1537 10.1537 10.9135 10.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2526-0.0237 ( 3351 PWs) bands (ev): -10.4897 -10.4897 -10.4299 -10.4299 -2.8538 -2.8538 -2.8146 -2.8146 -2.5397 -2.5397 -2.4667 -2.4667 -2.4517 -2.4517 -0.9962 -0.9962 0.0337 0.0337 0.5177 0.5177 1.0419 1.0419 1.9759 1.9759 2.2814 2.2814 6.1907 6.1907 9.5077 9.5077 10.0327 10.0327 11.3039 11.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0310 0.1124 ( 3345 PWs) bands (ev): -10.4735 -10.4735 -10.4474 -10.4474 -2.8557 -2.8557 -2.8150 -2.8150 -2.5424 -2.5424 -2.4688 -2.4688 -2.4470 -2.4470 -0.9054 -0.9054 0.1730 0.1730 0.5848 0.5848 0.7368 0.7368 1.8667 1.8667 2.2198 2.2198 6.3841 6.3841 9.7198 9.7198 10.4602 10.4602 11.0491 11.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0310 0.3609 ( 3345 PWs) bands (ev): -10.5180 -10.5180 -10.4792 -10.4792 -2.8789 -2.8789 -2.8128 -2.8128 -2.5743 -2.5743 -2.4658 -2.4658 -2.4356 -2.4356 -0.9837 -0.9837 0.0067 0.0067 1.0335 1.0335 1.2412 1.2412 1.9020 1.9020 2.2268 2.2268 6.0999 6.0999 9.5423 9.5423 10.1458 10.1458 10.8351 10.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0310 0.6094 ( 3354 PWs) bands (ev): -10.6000 -10.6000 -10.5039 -10.5039 -2.8886 -2.8886 -2.8215 -2.8215 -2.5853 -2.5853 -2.4699 -2.4699 -2.4444 -2.4444 -0.9760 -0.9760 0.1512 0.1512 1.3403 1.3403 1.5717 1.5717 1.8146 1.8146 2.4049 2.4049 5.9189 5.9189 9.1966 9.1966 10.5680 10.5680 10.6872 10.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0310 0.8579 ( 3346 PWs) bands (ev): -10.6536 -10.6536 -10.5254 -10.5254 -2.8823 -2.8823 -2.8330 -2.8330 -2.5651 -2.5651 -2.4956 -2.4956 -2.4498 -2.4498 -0.8877 -0.8877 0.3877 0.3877 1.2312 1.2312 1.6530 1.6530 1.9595 1.9595 2.3199 2.3199 6.1741 6.1741 9.6118 9.6118 10.0822 10.0822 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0310-0.8816 ( 3337 PWs) bands (ev): -10.6504 -10.6504 -10.5283 -10.5283 -2.8812 -2.8812 -2.8318 -2.8318 -2.5631 -2.5631 -2.4961 -2.4961 -2.4498 -2.4498 -0.9069 -0.9069 0.2979 0.2979 1.2566 1.2566 1.7000 1.7000 2.0199 2.0199 2.3852 2.3852 6.1091 6.1091 9.2706 9.2706 10.1845 10.1845 10.7557 10.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0310-0.6331 ( 3352 PWs) bands (ev): -10.5953 -10.5953 -10.5078 -10.5078 -2.8875 -2.8875 -2.8190 -2.8190 -2.5836 -2.5836 -2.4684 -2.4684 -2.4456 -2.4456 -1.0357 -1.0357 0.0293 0.0293 1.3176 1.3176 1.6677 1.6677 2.0224 2.0224 2.5249 2.5249 5.7412 5.7412 8.9044 8.9044 10.4346 10.4346 10.6690 10.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0310-0.3846 ( 3350 PWs) bands (ev): -10.5249 -10.5249 -10.4710 -10.4710 -2.8783 -2.8783 -2.8111 -2.8111 -2.5734 -2.5734 -2.4640 -2.4640 -2.4377 -2.4377 -1.0659 -1.0659 -0.0961 -0.0961 1.0351 1.0351 1.4055 1.4055 1.9920 1.9920 2.3747 2.3747 5.8925 5.8925 9.2173 9.2173 10.0946 10.0946 10.6833 10.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0310-0.1361 ( 3352 PWs) bands (ev): -10.4832 -10.4832 -10.4371 -10.4371 -2.8548 -2.8548 -2.8148 -2.8148 -2.5411 -2.5411 -2.4678 -2.4678 -2.4493 -2.4493 -0.9530 -0.9530 0.0787 0.0787 0.5997 0.5997 0.8725 0.8725 1.8647 1.8647 2.3040 2.3040 6.2884 6.2884 9.5150 9.5150 10.3219 10.3219 11.1896 11.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8093 0.0000 ( 3336 PWs) bands (ev): -10.5921 -10.5921 -10.4038 -10.4038 -2.8708 -2.8708 -2.8088 -2.8088 -2.5485 -2.5485 -2.4775 -2.4775 -2.4412 -2.4412 -0.8045 -0.8045 0.2650 0.2650 0.5174 0.5174 1.0633 1.0633 1.5757 1.5757 2.5307 2.5307 6.4887 6.4887 9.6624 9.6624 10.6292 10.6292 11.1343 11.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8093 0.2485 ( 3337 PWs) bands (ev): -10.5782 -10.5782 -10.4171 -10.4171 -2.8797 -2.8797 -2.8056 -2.8056 -2.5708 -2.5708 -2.4642 -2.4642 -2.4309 -2.4309 -0.9225 -0.9225 -0.0660 -0.0660 0.8806 0.8806 1.1806 1.1806 1.8682 1.8682 2.4835 2.4835 6.1433 6.1433 9.2459 9.2459 10.4052 10.4052 10.9262 10.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8093 0.4970 ( 3346 PWs) bands (ev): -10.5471 -10.5471 -10.4477 -10.4477 -2.8898 -2.8898 -2.8051 -2.8051 -2.5889 -2.5889 -2.4589 -2.4589 -2.4191 -2.4191 -1.0637 -1.0637 -0.2298 -0.2298 1.1150 1.1150 1.4267 1.4267 2.0876 2.0876 2.4548 2.4548 5.7262 5.7262 8.8403 8.8403 10.4731 10.4731 10.6757 10.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8093 0.7455 ( 3350 PWs) bands (ev): -10.5249 -10.5249 -10.4710 -10.4710 -2.8783 -2.8783 -2.8111 -2.8111 -2.5734 -2.5734 -2.4640 -2.4640 -2.4377 -2.4377 -1.0659 -1.0659 -0.0961 -0.0961 1.0351 1.0351 1.4055 1.4055 1.9920 1.9920 2.3747 2.3747 5.8925 5.8925 9.2173 9.2173 10.0946 10.0946 10.6833 10.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8093-0.9940 ( 3356 PWs) bands (ev): -10.5234 -10.5234 -10.4734 -10.4734 -2.8641 -2.8641 -2.8189 -2.8189 -2.5470 -2.5470 -2.4809 -2.4809 -2.4492 -2.4492 -1.0176 -1.0176 0.0452 0.0452 0.8439 0.8439 1.3170 1.3170 2.0463 2.0463 2.2208 2.2208 6.1237 6.1237 9.3032 9.3032 10.1537 10.1537 10.9135 10.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8093-0.7455 ( 3350 PWs) bands (ev): -10.5249 -10.5249 -10.4710 -10.4710 -2.8783 -2.8783 -2.8111 -2.8111 -2.5734 -2.5734 -2.4640 -2.4640 -2.4377 -2.4377 -1.0659 -1.0659 -0.0961 -0.0961 1.0351 1.0351 1.4055 1.4055 1.9920 1.9920 2.3747 2.3747 5.8925 5.8925 9.2173 9.2173 10.0946 10.0946 10.6833 10.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8093-0.4970 ( 3346 PWs) bands (ev): -10.5471 -10.5471 -10.4477 -10.4477 -2.8898 -2.8898 -2.8051 -2.8051 -2.5889 -2.5889 -2.4589 -2.4589 -2.4191 -2.4191 -1.0637 -1.0637 -0.2298 -0.2298 1.1150 1.1150 1.4267 1.4267 2.0876 2.0876 2.4548 2.4548 5.7262 5.7262 8.8403 8.8403 10.4731 10.4731 10.6757 10.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8093-0.2485 ( 3337 PWs) bands (ev): -10.5782 -10.5782 -10.4171 -10.4171 -2.8797 -2.8797 -2.8056 -2.8056 -2.5708 -2.5708 -2.4642 -2.4642 -2.4309 -2.4309 -0.9225 -0.9225 -0.0660 -0.0660 0.8806 0.8806 1.1806 1.1806 1.8682 1.8682 2.4835 2.4835 6.1433 6.1433 9.2459 9.2459 10.4052 10.4052 10.9262 10.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5877-0.1124 ( 3339 PWs) bands (ev): -10.7552 -10.7552 -10.4161 -10.4161 -2.8837 -2.8837 -2.8217 -2.8217 -2.5643 -2.5643 -2.4891 -2.4891 -2.4484 -2.4484 -0.7284 -0.7284 0.3900 0.3900 0.7631 0.7631 1.5448 1.5448 1.8887 1.8887 2.6130 2.6130 6.4445 6.4445 9.2793 9.2793 10.2989 10.2989 11.0204 11.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5877 0.1361 ( 3331 PWs) bands (ev): -10.7540 -10.7540 -10.4171 -10.4171 -2.8828 -2.8828 -2.8203 -2.8203 -2.5624 -2.5624 -2.4894 -2.4894 -2.4484 -2.4484 -0.7574 -0.7574 0.2850 0.2850 0.8637 0.8637 1.4885 1.4885 1.9974 1.9974 2.6833 2.6833 6.3790 6.3790 9.0308 9.0308 10.3971 10.3971 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5877 0.3846 ( 3340 PWs) bands (ev): -10.6836 -10.6836 -10.4148 -10.4148 -2.8863 -2.8863 -2.8082 -2.8082 -2.5780 -2.5780 -2.4641 -2.4641 -2.4407 -2.4407 -0.8981 -0.8981 -0.0819 -0.0819 0.9647 0.9647 1.4747 1.4747 2.2994 2.2994 2.6490 2.6490 5.9449 5.9449 8.5590 8.5590 10.5754 10.5754 10.9019 10.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5877 0.6331 ( 3345 PWs) bands (ev): -10.5797 -10.5797 -10.4143 -10.4143 -2.8792 -2.8792 -2.8041 -2.8041 -2.5698 -2.5698 -2.4627 -2.4627 -2.4323 -2.4323 -1.0118 -1.0118 -0.1695 -0.1695 0.9561 0.9561 1.2592 1.2592 2.0291 2.0291 2.5745 2.5745 5.9480 5.9480 8.9705 8.9705 10.3602 10.3602 10.7554 10.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5877-1.1064 ( 3351 PWs) bands (ev): -10.4897 -10.4897 -10.4299 -10.4299 -2.8538 -2.8538 -2.8146 -2.8146 -2.5397 -2.5397 -2.4667 -2.4667 -2.4517 -2.4517 -0.9962 -0.9962 0.0337 0.0337 0.5177 0.5177 1.0419 1.0419 1.9759 1.9759 2.2814 2.2814 6.1907 6.1907 9.5077 9.5077 10.0327 10.0327 11.3039 11.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5877-0.8579 ( 3352 PWs) bands (ev): -10.4832 -10.4832 -10.4371 -10.4371 -2.8548 -2.8548 -2.8148 -2.8148 -2.5411 -2.5411 -2.4678 -2.4678 -2.4493 -2.4493 -0.9530 -0.9530 0.0787 0.0787 0.5997 0.5997 0.8725 0.8725 1.8647 1.8647 2.3040 2.3040 6.2884 6.2884 9.5150 9.5150 10.3219 10.3219 11.1896 11.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5877-0.6094 ( 3337 PWs) bands (ev): -10.5782 -10.5782 -10.4171 -10.4171 -2.8797 -2.8797 -2.8056 -2.8056 -2.5708 -2.5708 -2.4642 -2.4642 -2.4309 -2.4309 -0.9225 -0.9225 -0.0660 -0.0660 0.8806 0.8806 1.1806 1.1806 1.8682 1.8682 2.4835 2.4835 6.1433 6.1433 9.2459 9.2459 10.4052 10.4052 10.9262 10.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5877-0.3609 ( 3332 PWs) bands (ev): -10.6854 -10.6854 -10.4137 -10.4137 -2.8872 -2.8872 -2.8108 -2.8108 -2.5799 -2.5799 -2.4657 -2.4657 -2.4398 -2.4398 -0.8169 -0.8169 0.0335 0.0335 0.8051 0.8051 1.5361 1.5361 2.1615 2.1615 2.4709 2.4709 6.1102 6.1102 8.8582 8.8582 10.5529 10.5529 11.0816 11.0816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5491-0.3372 ( 3339 PWs) bands (ev): -10.6688 -10.6688 -10.4323 -10.4323 -2.8882 -2.8882 -2.8157 -2.8157 -2.5827 -2.5827 -2.4682 -2.4682 -2.4404 -2.4404 -0.8088 -0.8088 0.1501 0.1501 0.8501 0.8501 1.5754 1.5754 1.9902 1.9902 2.3183 2.3183 6.1821 6.1821 9.0995 9.0995 10.6476 10.6476 11.1850 11.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5491-0.0887 ( 3344 PWs) bands (ev): -10.7344 -10.7344 -10.4393 -10.4393 -2.8840 -2.8840 -2.8259 -2.8259 -2.5658 -2.5658 -2.4908 -2.4908 -2.4487 -2.4487 -0.7616 -0.7616 0.4918 0.4918 0.7910 0.7910 1.5867 1.5867 1.9049 1.9049 2.4482 2.4482 6.4173 6.4173 9.5866 9.5866 10.2678 10.2678 10.7749 10.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5491 0.1598 ( 3336 PWs) bands (ev): -10.7311 -10.7311 -10.4421 -10.4421 -2.8817 -2.8817 -2.8228 -2.8228 -2.5612 -2.5612 -2.4919 -2.4919 -2.4488 -2.4488 -0.8227 -0.8227 0.2325 0.2325 1.0174 1.0174 1.5019 1.5019 2.1311 2.1311 2.6156 2.6156 6.2595 6.2595 8.9402 8.9402 10.5114 10.5114 10.6990 10.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5491 0.4083 ( 3344 PWs) bands (ev): -10.6639 -10.6639 -10.4353 -10.4353 -2.8860 -2.8860 -2.8095 -2.8095 -2.5783 -2.5783 -2.4641 -2.4641 -2.4429 -2.4429 -0.9879 -0.9879 -0.1281 -0.1281 1.1691 1.1691 1.4754 1.4754 2.3616 2.3616 2.7114 2.7114 5.7733 5.7733 8.4216 8.4216 10.4909 10.4910 10.7526 10.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5491-1.3312 ( 3352 PWs) bands (ev): -10.5697 -10.5697 -10.4240 -10.4240 -2.8786 -2.8786 -2.8050 -2.8050 -2.5702 -2.5702 -2.4620 -2.4620 -2.4349 -2.4349 -1.0820 -1.0820 -0.2136 -0.2136 0.9562 0.9562 1.4289 1.4289 2.1519 2.1519 2.5558 2.5558 5.7896 5.7896 8.8554 8.8554 10.1572 10.1572 10.7858 10.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5491-1.0827 ( 3350 PWs) bands (ev): -10.4919 -10.4919 -10.4274 -10.4274 -2.8533 -2.8533 -2.8146 -2.8146 -2.5392 -2.5392 -2.4662 -2.4662 -2.4526 -2.4526 -1.0132 -1.0132 0.0278 0.0278 0.4638 0.4638 1.1266 1.1266 2.0454 2.0454 2.2399 2.2399 6.1480 6.1480 9.6761 9.6761 9.7565 9.7565 11.3878 11.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5491-0.8342 ( 3345 PWs) bands (ev): -10.4735 -10.4735 -10.4474 -10.4474 -2.8557 -2.8557 -2.8150 -2.8150 -2.5424 -2.5424 -2.4688 -2.4688 -2.4470 -2.4470 -0.9054 -0.9054 0.1730 0.1730 0.5848 0.5848 0.7368 0.7368 1.8667 1.8667 2.2198 2.2198 6.3841 6.3841 9.7198 9.7198 10.4602 10.4602 11.0491 11.0492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5491-0.5857 ( 3338 PWs) bands (ev): -10.5651 -10.5651 -10.4317 -10.4317 -2.8800 -2.8800 -2.8089 -2.8089 -2.5726 -2.5726 -2.4658 -2.4658 -2.4310 -2.4310 -0.8688 -0.8688 0.0372 0.0372 0.8112 0.8112 1.1812 1.1812 1.8079 1.8079 2.3096 2.3096 6.2712 6.2712 9.5138 9.5138 10.4512 10.4512 10.9860 10.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3274-0.4496 ( 3344 PWs) bands (ev): -10.7344 -10.7344 -10.4393 -10.4393 -2.8840 -2.8840 -2.8259 -2.8259 -2.5658 -2.5658 -2.4908 -2.4908 -2.4487 -2.4487 -0.7616 -0.7616 0.4918 0.4918 0.7910 0.7910 1.5867 1.5867 1.9049 1.9049 2.4482 2.4482 6.4173 6.4173 9.5866 9.5866 10.2678 10.2678 10.7749 10.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3274-0.2011 ( 3347 PWs) bands (ev): -10.8572 -10.8572 -10.4885 -10.4885 -2.8937 -2.8937 -2.8461 -2.8461 -2.5793 -2.5793 -2.4960 -2.4960 -2.4639 -2.4639 -0.7239 -0.7239 0.8509 0.8509 1.2260 1.2260 1.8261 1.8261 2.1848 2.1848 2.4106 2.4106 6.3455 6.3455 9.2382 9.2382 10.2901 10.2901 10.9268 10.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3274 0.0474 ( 3359 PWs) bands (ev): -10.8949 -10.8949 -10.5217 -10.5217 -2.8926 -2.8926 -2.8553 -2.8553 -2.5782 -2.5782 -2.5059 -2.5059 -2.4654 -2.4654 -0.7000 -0.7000 0.9945 0.9945 1.3147 1.3147 1.9888 1.9888 2.2602 2.2602 2.4963 2.4963 6.3758 6.3758 9.2185 9.2185 9.7321 9.7321 10.7314 10.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3274 0.2959 ( 3339 PWs) bands (ev): -10.8302 -10.8302 -10.5184 -10.5184 -2.8880 -2.8880 -2.8456 -2.8456 -2.5707 -2.5707 -2.5023 -2.5023 -2.4616 -2.4616 -0.7360 -0.7360 0.5435 0.5435 1.4346 1.4346 1.7640 1.7640 2.3178 2.3178 2.6754 2.6754 6.2416 6.2416 8.6119 8.6119 10.3211 10.3211 10.8167 10.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3274-1.4436 ( 3346 PWs) bands (ev): -10.6915 -10.6915 -10.4849 -10.4849 -2.8810 -2.8810 -2.8276 -2.8276 -2.5615 -2.5615 -2.4948 -2.4948 -2.4494 -2.4494 -0.8817 -0.8817 0.2395 0.2395 1.1529 1.1529 1.6100 1.6100 2.1680 2.1680 2.4665 2.4665 6.1479 6.1479 9.0285 9.0285 10.3521 10.3521 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3274-1.1951 ( 3347 PWs) bands (ev): -10.5412 -10.5412 -10.4555 -10.4555 -2.8651 -2.8651 -2.8173 -2.8173 -2.5472 -2.5472 -2.4804 -2.4804 -2.4480 -2.4480 -0.9901 -0.9901 0.0743 0.0743 0.7677 0.7677 1.3099 1.3099 2.0243 2.0243 2.2171 2.2171 6.1819 6.1819 9.4553 9.4553 10.1032 10.1032 10.9246 10.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3274-0.9466 ( 3352 PWs) bands (ev): -10.4832 -10.4832 -10.4371 -10.4371 -2.8548 -2.8548 -2.8148 -2.8148 -2.5411 -2.5411 -2.4678 -2.4678 -2.4493 -2.4493 -0.9530 -0.9530 0.0787 0.0787 0.5997 0.5997 0.8725 0.8725 1.8647 1.8647 2.3040 2.3040 6.2884 6.2884 9.5150 9.5150 10.3219 10.3219 11.1896 11.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3274-0.6981 ( 3339 PWs) bands (ev): -10.5856 -10.5856 -10.4105 -10.4105 -2.8699 -2.8699 -2.8102 -2.8102 -2.5483 -2.5483 -2.4781 -2.4781 -2.4423 -2.4423 -0.8400 -0.8400 0.2276 0.2276 0.5517 0.5517 1.1037 1.1037 1.6753 1.6753 2.4675 2.4675 6.4402 6.4402 9.7326 9.7326 10.4222 10.4222 10.9901 10.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1058-0.5620 ( 3336 PWs) bands (ev): -10.7311 -10.7311 -10.4421 -10.4421 -2.8817 -2.8817 -2.8228 -2.8228 -2.5612 -2.5612 -2.4919 -2.4919 -2.4488 -2.4488 -0.8227 -0.8227 0.2325 0.2325 1.0174 1.0174 1.5019 1.5019 2.1311 2.1311 2.6156 2.6156 6.2595 6.2595 8.9402 8.9402 10.5114 10.5114 10.6990 10.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1058-0.3135 ( 3359 PWs) bands (ev): -10.8949 -10.8949 -10.5217 -10.5217 -2.8926 -2.8926 -2.8553 -2.8553 -2.5782 -2.5782 -2.5059 -2.5059 -2.4654 -2.4654 -0.7000 -0.7000 0.9945 0.9945 1.3147 1.3147 1.9888 1.9888 2.2602 2.2602 2.4963 2.4963 6.3758 6.3758 9.2185 9.2185 9.7321 9.7321 10.7314 10.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1058-0.0650 ( 3363 PWs) bands (ev): -10.9884 -10.9884 -10.5953 -10.5953 -2.9041 -2.9041 -2.8714 -2.8714 -2.6020 -2.6020 -2.4974 -2.4974 -2.4768 -2.4768 -0.6314 -0.6314 1.4805 1.4805 1.8344 1.8344 2.1117 2.1117 2.4115 2.4115 2.5325 2.5325 6.2397 6.2397 8.6595 8.6595 10.0550 10.0550 10.5457 10.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1058 0.1835 ( 3376 PWs) bands (ev): -10.9671 -10.9671 -10.6200 -10.6200 -2.9023 -2.9023 -2.8713 -2.8713 -2.5991 -2.5991 -2.4991 -2.4991 -2.4750 -2.4750 -0.5726 -0.5726 1.2874 1.2874 1.9447 1.9447 2.0807 2.0807 2.3310 2.3310 2.6600 2.6600 6.3167 6.3167 8.5528 8.5528 9.9763 9.9763 10.6291 10.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1058-1.5560 ( 3353 PWs) bands (ev): -10.8371 -10.8371 -10.5867 -10.5867 -2.8930 -2.8930 -2.8564 -2.8564 -2.5761 -2.5761 -2.5071 -2.5071 -2.4636 -2.4636 -0.6405 -0.6405 0.9793 0.9793 1.4215 1.4215 1.8892 1.8892 2.2239 2.2239 2.4502 2.4502 6.4228 6.4228 9.3056 9.3056 9.9817 9.9817 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1058-1.3075 ( 3346 PWs) bands (ev): -10.6536 -10.6536 -10.5254 -10.5254 -2.8823 -2.8823 -2.8330 -2.8330 -2.5651 -2.5651 -2.4956 -2.4956 -2.4498 -2.4498 -0.8877 -0.8877 0.3877 0.3877 1.2312 1.2312 1.6530 1.6530 1.9595 1.9595 2.3199 2.3199 6.1741 6.1741 9.6118 9.6118 10.0822 10.0822 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1058-1.0590 ( 3350 PWs) bands (ev): -10.5249 -10.5249 -10.4710 -10.4710 -2.8783 -2.8783 -2.8111 -2.8111 -2.5734 -2.5734 -2.4640 -2.4640 -2.4377 -2.4377 -1.0659 -1.0659 -0.0961 -0.0961 1.0351 1.0351 1.4055 1.4055 1.9920 1.9920 2.3747 2.3747 5.8925 5.8925 9.2173 9.2173 10.0946 10.0946 10.6833 10.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1058-0.8105 ( 3345 PWs) bands (ev): -10.5797 -10.5797 -10.4143 -10.4143 -2.8792 -2.8792 -2.8041 -2.8041 -2.5698 -2.5698 -2.4627 -2.4627 -2.4323 -2.4323 -1.0118 -1.0118 -0.1695 -0.1695 0.9561 0.9561 1.2592 1.2592 2.0291 2.0291 2.5745 2.5745 5.9480 5.9480 8.9705 8.9705 10.3602 10.3602 10.7554 10.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158-0.6744 ( 3344 PWs) bands (ev): -10.6639 -10.6639 -10.4353 -10.4353 -2.8860 -2.8860 -2.8095 -2.8095 -2.5783 -2.5783 -2.4641 -2.4641 -2.4429 -2.4429 -0.9879 -0.9879 -0.1281 -0.1281 1.1691 1.1691 1.4754 1.4754 2.3616 2.3616 2.7114 2.7114 5.7733 5.7733 8.4216 8.4216 10.4909 10.4910 10.7526 10.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158-0.4259 ( 3339 PWs) bands (ev): -10.8302 -10.8302 -10.5184 -10.5184 -2.8880 -2.8880 -2.8456 -2.8456 -2.5707 -2.5707 -2.5023 -2.5023 -2.4616 -2.4616 -0.7360 -0.7360 0.5435 0.5435 1.4346 1.4346 1.7640 1.7640 2.3178 2.3178 2.6754 2.6754 6.2416 6.2416 8.6119 8.6119 10.3211 10.3211 10.8167 10.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158-0.1774 ( 3376 PWs) bands (ev): -10.9671 -10.9671 -10.6200 -10.6200 -2.9023 -2.9023 -2.8713 -2.8713 -2.5991 -2.5991 -2.4991 -2.4991 -2.4750 -2.4750 -0.5726 -0.5726 1.2874 1.2874 1.9447 1.9447 2.0807 2.0807 2.3310 2.3310 2.6600 2.6600 6.3167 6.3167 8.5528 8.5528 9.9763 9.9763 10.6291 10.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158 0.0711 ( 3368 PWs) bands (ev): -11.0053 -11.0053 -10.6795 -10.6795 -2.9093 -2.9093 -2.8776 -2.8776 -2.6120 -2.6120 -2.4927 -2.4927 -2.4791 -2.4791 -0.4709 -0.4709 1.3807 1.3807 2.1511 2.1511 2.3786 2.3786 2.4401 2.4401 2.7210 2.7210 6.2287 6.2287 8.0499 8.0499 10.3723 10.3723 10.4947 10.4947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158-1.6684 ( 3354 PWs) bands (ev): -10.9251 -10.9251 -10.6674 -10.6674 -2.9037 -2.9037 -2.8694 -2.8694 -2.5975 -2.5975 -2.4979 -2.4979 -2.4740 -2.4740 -0.4724 -0.4724 1.2896 1.2896 1.8079 1.8079 2.0308 2.0308 2.3811 2.3811 2.5956 2.5956 6.4456 6.4456 8.6478 8.6478 10.2213 10.2213 10.5984 10.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158-1.4199 ( 3349 PWs) bands (ev): -10.7594 -10.7594 -10.5960 -10.5960 -2.8922 -2.8922 -2.8492 -2.8492 -2.5746 -2.5746 -2.5015 -2.5015 -2.4608 -2.4608 -0.7140 -0.7140 0.7930 0.7930 1.5516 1.5516 1.7161 1.7161 1.9744 1.9744 2.5504 2.5504 6.2693 6.2693 9.2440 9.2440 10.5272 10.5272 10.8348 10.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158-1.1714 ( 3352 PWs) bands (ev): -10.5953 -10.5953 -10.5078 -10.5078 -2.8875 -2.8875 -2.8190 -2.8190 -2.5836 -2.5836 -2.4684 -2.4684 -2.4456 -2.4456 -1.0357 -1.0357 0.0293 0.0293 1.3176 1.3176 1.6677 1.6677 2.0224 2.0224 2.5249 2.5249 5.7412 5.7412 8.9044 8.9044 10.4346 10.4346 10.6690 10.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1158-0.9229 ( 3353 PWs) bands (ev): -10.5612 -10.5612 -10.4317 -10.4317 -2.8900 -2.8900 -2.8024 -2.8024 -2.5878 -2.5878 -2.4572 -2.4572 -2.4187 -2.4187 -1.1419 -1.1419 -0.3372 -0.3372 1.1679 1.1679 1.4723 1.4723 2.2832 2.2832 2.6235 2.6235 5.5061 5.5061 8.5263 8.5263 10.2844 10.2844 10.7072 10.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4356 0.1124 ( 3352 PWs) bands (ev): -10.5697 -10.5697 -10.4240 -10.4240 -2.8786 -2.8786 -2.8050 -2.8050 -2.5702 -2.5702 -2.4620 -2.4620 -2.4349 -2.4349 -1.0820 -1.0820 -0.2136 -0.2136 0.9562 0.9562 1.4289 1.4289 2.1519 2.1519 2.5558 2.5558 5.7896 5.7896 8.8554 8.8554 10.1572 10.1572 10.7858 10.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4356 0.3609 ( 3346 PWs) bands (ev): -10.6915 -10.6915 -10.4849 -10.4849 -2.8810 -2.8810 -2.8276 -2.8276 -2.5615 -2.5615 -2.4948 -2.4948 -2.4494 -2.4494 -0.8817 -0.8817 0.2395 0.2395 1.1529 1.1529 1.6100 1.6100 2.1680 2.1680 2.4665 2.4665 6.1479 6.1479 9.0285 9.0285 10.3521 10.3521 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4356 0.6094 ( 3353 PWs) bands (ev): -10.8371 -10.8371 -10.5867 -10.5867 -2.8930 -2.8930 -2.8564 -2.8564 -2.5761 -2.5761 -2.5071 -2.5071 -2.4636 -2.4636 -0.6405 -0.6405 0.9793 0.9793 1.4215 1.4215 1.8892 1.8892 2.2239 2.2239 2.4502 2.4502 6.4228 6.4228 9.3056 9.3056 9.9817 9.9817 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4356 0.8579 ( 3354 PWs) bands (ev): -10.9251 -10.9251 -10.6674 -10.6674 -2.9037 -2.9037 -2.8694 -2.8694 -2.5975 -2.5975 -2.4979 -2.4979 -2.4740 -2.4740 -0.4724 -0.4724 1.2896 1.2896 1.8079 1.8079 2.0308 2.0308 2.3811 2.3811 2.5956 2.5956 6.4456 6.4456 8.6478 8.6478 10.2213 10.2213 10.5984 10.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4356-0.8816 ( 3363 PWs) bands (ev): -10.9113 -10.9113 -10.6826 -10.6826 -2.9030 -2.9030 -2.8694 -2.8694 -2.5964 -2.5964 -2.4986 -2.4986 -2.4733 -2.4733 -0.4415 -0.4415 1.1948 1.1948 1.8968 1.8968 1.9927 1.9927 2.3461 2.3461 2.6403 2.6403 6.4807 6.4807 8.6036 8.6036 10.1737 10.1737 10.6333 10.6333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4356-0.6331 ( 3352 PWs) bands (ev): -10.8016 -10.8016 -10.6253 -10.6253 -2.8931 -2.8931 -2.8568 -2.8568 -2.5752 -2.5752 -2.5076 -2.5076 -2.4630 -2.4630 -0.6160 -0.6160 0.9720 0.9720 1.5583 1.5583 1.7235 1.7235 2.2186 2.2186 2.4557 2.4557 6.4408 6.4408 9.3568 9.3568 10.1141 10.1141 10.4903 10.4903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4356-0.3846 ( 3337 PWs) bands (ev): -10.6504 -10.6504 -10.5283 -10.5283 -2.8812 -2.8812 -2.8318 -2.8318 -2.5631 -2.5631 -2.4961 -2.4961 -2.4498 -2.4498 -0.9069 -0.9069 0.2979 0.2979 1.2566 1.2566 1.7000 1.7000 2.0199 2.0199 2.3852 2.3852 6.1091 6.1091 9.2706 9.2706 10.1845 10.1845 10.7557 10.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4356-0.1361 ( 3351 PWs) bands (ev): -10.5498 -10.5498 -10.4446 -10.4446 -2.8783 -2.8783 -2.8079 -2.8079 -2.5717 -2.5717 -2.4624 -2.4624 -2.4373 -2.4373 -1.1028 -1.1028 -0.1835 -0.1835 0.9828 0.9828 1.4965 1.4965 2.1286 2.1286 2.4811 2.4811 5.7628 5.7628 8.9437 8.9437 10.0783 10.0783 10.7231 10.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2140 0.0000 ( 3350 PWs) bands (ev): -10.4919 -10.4919 -10.4274 -10.4274 -2.8533 -2.8533 -2.8146 -2.8146 -2.5392 -2.5392 -2.4662 -2.4662 -2.4526 -2.4526 -1.0132 -1.0132 0.0278 0.0278 0.4638 0.4638 1.1266 1.1266 2.0454 2.0454 2.2399 2.2399 6.1480 6.1480 9.6761 9.6761 9.7565 9.7565 11.3879 11.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2140 0.2485 ( 3347 PWs) bands (ev): -10.5412 -10.5412 -10.4555 -10.4555 -2.8651 -2.8651 -2.8173 -2.8173 -2.5472 -2.5472 -2.4804 -2.4804 -2.4480 -2.4480 -0.9901 -0.9901 0.0743 0.0743 0.7677 0.7677 1.3099 1.3099 2.0243 2.0243 2.2171 2.2171 6.1819 6.1819 9.4553 9.4553 10.1032 10.1032 10.9246 10.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2140 0.4970 ( 3346 PWs) bands (ev): -10.6536 -10.6536 -10.5254 -10.5254 -2.8823 -2.8823 -2.8330 -2.8330 -2.5651 -2.5651 -2.4956 -2.4956 -2.4498 -2.4498 -0.8877 -0.8877 0.3877 0.3877 1.2312 1.2312 1.6530 1.6530 1.9595 1.9595 2.3199 2.3199 6.1741 6.1741 9.6118 9.6118 10.0822 10.0822 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2140 0.7455 ( 3349 PWs) bands (ev): -10.7594 -10.7594 -10.5960 -10.5960 -2.8922 -2.8922 -2.8492 -2.8492 -2.5746 -2.5746 -2.5015 -2.5015 -2.4608 -2.4608 -0.7140 -0.7140 0.7930 0.7930 1.5516 1.5516 1.7161 1.7161 1.9744 1.9744 2.5504 2.5504 6.2693 6.2693 9.2440 9.2440 10.5272 10.5272 10.8348 10.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2140-0.9940 ( 3352 PWs) bands (ev): -10.8016 -10.8016 -10.6253 -10.6253 -2.8931 -2.8931 -2.8568 -2.8568 -2.5752 -2.5752 -2.5076 -2.5076 -2.4630 -2.4630 -0.6160 -0.6160 0.9720 0.9720 1.5583 1.5583 1.7235 1.7235 2.2186 2.2186 2.4557 2.4557 6.4408 6.4408 9.3568 9.3568 10.1141 10.1141 10.4902 10.4903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2140-0.7455 ( 3349 PWs) bands (ev): -10.7594 -10.7594 -10.5960 -10.5960 -2.8922 -2.8922 -2.8492 -2.8492 -2.5746 -2.5746 -2.5015 -2.5015 -2.4608 -2.4608 -0.7140 -0.7140 0.7930 0.7930 1.5516 1.5516 1.7161 1.7161 1.9744 1.9744 2.5504 2.5504 6.2693 6.2693 9.2440 9.2440 10.5272 10.5273 10.8348 10.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2140-0.4970 ( 3346 PWs) bands (ev): -10.6536 -10.6536 -10.5254 -10.5254 -2.8823 -2.8823 -2.8330 -2.8330 -2.5651 -2.5651 -2.4956 -2.4956 -2.4498 -2.4498 -0.8877 -0.8877 0.3877 0.3877 1.2312 1.2312 1.6530 1.6530 1.9595 1.9595 2.3199 2.3199 6.1741 6.1741 9.6118 9.6118 10.0822 10.0822 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2140-0.2485 ( 3347 PWs) bands (ev): -10.5412 -10.5412 -10.4555 -10.4555 -2.8651 -2.8651 -2.8173 -2.8173 -2.5472 -2.5472 -2.4804 -2.4804 -2.4480 -2.4480 -0.9901 -0.9901 0.0743 0.0743 0.7677 0.7677 1.3099 1.3099 2.0243 2.0243 2.2171 2.2171 6.1819 6.1819 9.4553 9.4553 10.1032 10.1032 10.9246 10.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9923-0.1124 ( 3345 PWs) bands (ev): -10.4735 -10.4735 -10.4474 -10.4474 -2.8557 -2.8557 -2.8150 -2.8150 -2.5424 -2.5424 -2.4688 -2.4688 -2.4470 -2.4470 -0.9054 -0.9054 0.1730 0.1730 0.5848 0.5848 0.7368 0.7368 1.8667 1.8667 2.2198 2.2198 6.3841 6.3841 9.7198 9.7198 10.4602 10.4602 11.0491 11.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9923 0.1361 ( 3352 PWs) bands (ev): -10.4832 -10.4832 -10.4371 -10.4371 -2.8548 -2.8548 -2.8148 -2.8148 -2.5411 -2.5411 -2.4678 -2.4678 -2.4493 -2.4493 -0.9530 -0.9530 0.0787 0.0787 0.5997 0.5997 0.8725 0.8725 1.8647 1.8647 2.3040 2.3040 6.2884 6.2884 9.5150 9.5150 10.3219 10.3219 11.1896 11.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9923 0.3846 ( 3350 PWs) bands (ev): -10.5249 -10.5249 -10.4710 -10.4710 -2.8783 -2.8783 -2.8111 -2.8111 -2.5734 -2.5734 -2.4640 -2.4640 -2.4377 -2.4377 -1.0659 -1.0659 -0.0961 -0.0961 1.0351 1.0351 1.4055 1.4055 1.9920 1.9920 2.3747 2.3747 5.8925 5.8925 9.2173 9.2173 10.0946 10.0946 10.6833 10.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9923 0.6331 ( 3352 PWs) bands (ev): -10.5953 -10.5953 -10.5078 -10.5078 -2.8875 -2.8875 -2.8190 -2.8190 -2.5836 -2.5836 -2.4684 -2.4684 -2.4456 -2.4456 -1.0357 -1.0357 0.0293 0.0293 1.3176 1.3176 1.6677 1.6677 2.0224 2.0224 2.5249 2.5249 5.7412 5.7412 8.9044 8.9044 10.4346 10.4346 10.6690 10.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9923-1.1064 ( 3337 PWs) bands (ev): -10.6504 -10.6504 -10.5283 -10.5283 -2.8812 -2.8812 -2.8318 -2.8318 -2.5631 -2.5631 -2.4961 -2.4961 -2.4498 -2.4498 -0.9069 -0.9069 0.2979 0.2979 1.2566 1.2566 1.7000 1.7000 2.0199 2.0199 2.3852 2.3852 6.1091 6.1091 9.2706 9.2706 10.1845 10.1845 10.7557 10.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9923-0.8579 ( 3346 PWs) bands (ev): -10.6536 -10.6536 -10.5254 -10.5254 -2.8823 -2.8823 -2.8330 -2.8330 -2.5651 -2.5651 -2.4956 -2.4956 -2.4498 -2.4498 -0.8877 -0.8877 0.3877 0.3877 1.2312 1.2312 1.6530 1.6530 1.9595 1.9595 2.3199 2.3199 6.1741 6.1741 9.6118 9.6118 10.0822 10.0822 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9923-0.6094 ( 3354 PWs) bands (ev): -10.6000 -10.6000 -10.5039 -10.5039 -2.8886 -2.8886 -2.8215 -2.8215 -2.5853 -2.5853 -2.4699 -2.4699 -2.4444 -2.4444 -0.9760 -0.9760 0.1512 0.1512 1.3403 1.3403 1.5717 1.5717 1.8146 1.8146 2.4049 2.4049 5.9189 5.9189 9.1966 9.1966 10.5680 10.5680 10.6872 10.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9923-0.3609 ( 3345 PWs) bands (ev): -10.5180 -10.5180 -10.4792 -10.4792 -2.8789 -2.8789 -2.8128 -2.8128 -2.5743 -2.5743 -2.4658 -2.4658 -2.4356 -2.4356 -0.9837 -0.9837 0.0067 0.0067 1.0335 1.0335 1.2412 1.2412 1.9020 1.9020 2.2268 2.2268 6.0999 6.0999 9.5423 9.5423 10.1458 10.1458 10.8351 10.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7707-0.2248 ( 3338 PWs) bands (ev): -10.5651 -10.5651 -10.4317 -10.4317 -2.8800 -2.8800 -2.8089 -2.8089 -2.5726 -2.5726 -2.4658 -2.4658 -2.4310 -2.4310 -0.8688 -0.8688 0.0372 0.0372 0.8112 0.8112 1.1812 1.1812 1.8079 1.8079 2.3096 2.3096 6.2712 6.2712 9.5138 9.5138 10.4512 10.4512 10.9860 10.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7707 0.0237 ( 3339 PWs) bands (ev): -10.5856 -10.5856 -10.4105 -10.4105 -2.8699 -2.8699 -2.8102 -2.8102 -2.5483 -2.5483 -2.4781 -2.4781 -2.4423 -2.4423 -0.8400 -0.8400 0.2276 0.2276 0.5517 0.5517 1.1037 1.1037 1.6753 1.6753 2.4675 2.4675 6.4402 6.4402 9.7326 9.7326 10.4222 10.4222 10.9901 10.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7707 0.2722 ( 3345 PWs) bands (ev): -10.5797 -10.5797 -10.4143 -10.4143 -2.8792 -2.8792 -2.8041 -2.8041 -2.5698 -2.5698 -2.4627 -2.4627 -2.4323 -2.4323 -1.0118 -1.0118 -0.1695 -0.1695 0.9561 0.9561 1.2592 1.2592 2.0291 2.0291 2.5745 2.5745 5.9480 5.9480 8.9705 8.9705 10.3602 10.3602 10.7554 10.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7707 0.5207 ( 3353 PWs) bands (ev): -10.5612 -10.5612 -10.4317 -10.4317 -2.8900 -2.8900 -2.8024 -2.8024 -2.5878 -2.5878 -2.4572 -2.4572 -2.4187 -2.4187 -1.1419 -1.1419 -0.3372 -0.3372 1.1679 1.1679 1.4723 1.4723 2.2832 2.2832 2.6235 2.6235 5.5061 5.5061 8.5263 8.5263 10.2844 10.2844 10.7072 10.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7707-1.2188 ( 3351 PWs) bands (ev): -10.5498 -10.5498 -10.4446 -10.4446 -2.8783 -2.8783 -2.8079 -2.8079 -2.5717 -2.5717 -2.4624 -2.4624 -2.4373 -2.4373 -1.1028 -1.1028 -0.1835 -0.1835 0.9828 0.9828 1.4965 1.4965 2.1286 2.1286 2.4811 2.4811 5.7628 5.7628 8.9437 8.9437 10.0783 10.0783 10.7231 10.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7707-0.9703 ( 3347 PWs) bands (ev): -10.5412 -10.5412 -10.4555 -10.4555 -2.8651 -2.8651 -2.8173 -2.8173 -2.5472 -2.5472 -2.4804 -2.4804 -2.4480 -2.4480 -0.9901 -0.9901 0.0743 0.0743 0.7677 0.7677 1.3099 1.3099 2.0243 2.0243 2.2171 2.2171 6.1819 6.1819 9.4553 9.4553 10.1032 10.1032 10.9246 10.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7707-0.7218 ( 3345 PWs) bands (ev): -10.5180 -10.5180 -10.4792 -10.4792 -2.8789 -2.8789 -2.8128 -2.8128 -2.5743 -2.5743 -2.4658 -2.4658 -2.4356 -2.4356 -0.9837 -0.9837 0.0067 0.0067 1.0335 1.0335 1.2412 1.2412 1.9020 1.9020 2.2268 2.2268 6.0999 6.0999 9.5423 9.5423 10.1458 10.1458 10.8351 10.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7707-0.4733 ( 3342 PWs) bands (ev): -10.5256 -10.5256 -10.4711 -10.4711 -2.8897 -2.8897 -2.8081 -2.8081 -2.5898 -2.5898 -2.4609 -2.4609 -2.4189 -2.4189 -0.9696 -0.9696 -0.1289 -0.1289 1.0346 1.0346 1.4680 1.4680 1.8255 1.8255 2.3050 2.3050 5.9480 5.9480 9.0502 9.0502 10.5162 10.5162 11.0165 11.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7321 0.4496 ( 3350 PWs) bands (ev): -10.5041 -10.5041 -10.4934 -10.4934 -2.8898 -2.8898 -2.8094 -2.8094 -2.5902 -2.5902 -2.4618 -2.4618 -2.4187 -2.4187 -0.9238 -0.9238 -0.0948 -0.0948 1.0212 1.0212 1.5013 1.5013 1.6877 1.6877 2.2422 2.2422 6.0418 6.0418 9.0782 9.0782 10.6418 10.6418 11.2404 11.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7321 0.6981 ( 3342 PWs) bands (ev): -10.5425 -10.5425 -10.4550 -10.4550 -2.8797 -2.8797 -2.8118 -2.8118 -2.5740 -2.5740 -2.4665 -2.4665 -2.4328 -2.4328 -0.8971 -0.8971 0.0653 0.0653 0.9023 0.9023 1.1687 1.1687 1.8742 1.8742 2.1643 2.1643 6.2567 6.2567 9.6146 9.6146 10.4777 10.4777 10.8314 10.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7321 0.9466 ( 3353 PWs) bands (ev): -10.5671 -10.5671 -10.4293 -10.4293 -2.8677 -2.8677 -2.8137 -2.8137 -2.5479 -2.5479 -2.4793 -2.4793 -2.4451 -2.4451 -0.9191 -0.9191 0.1481 0.1481 0.6393 0.6393 1.2210 1.2210 1.8767 1.8767 2.3212 2.3212 6.3158 6.3158 9.7991 9.7991 10.0224 10.0224 10.9426 10.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7321 1.1951 ( 3352 PWs) bands (ev): -10.5697 -10.5697 -10.4240 -10.4240 -2.8786 -2.8786 -2.8050 -2.8050 -2.5702 -2.5702 -2.4620 -2.4620 -2.4349 -2.4349 -1.0820 -1.0820 -0.2136 -0.2136 0.9562 0.9562 1.4289 1.4289 2.1519 2.1519 2.5558 2.5558 5.7896 5.7896 8.8554 8.8554 10.1572 10.1572 10.7858 10.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7321-0.5444 ( 3346 PWs) bands (ev): -10.5661 -10.5661 -10.4260 -10.4260 -2.8901 -2.8901 -2.8012 -2.8012 -2.5873 -2.5873 -2.4564 -2.4564 -2.4182 -2.4182 -1.1709 -1.1709 -0.3812 -0.3812 1.1693 1.1693 1.5223 1.5223 2.3480 2.3480 2.7024 2.7024 5.4142 5.4142 8.3856 8.3856 10.1788 10.1788 10.6336 10.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9537 0.3372 ( 3342 PWs) bands (ev): -10.5425 -10.5425 -10.4550 -10.4550 -2.8797 -2.8797 -2.8118 -2.8118 -2.5740 -2.5740 -2.4665 -2.4665 -2.4328 -2.4328 -0.8971 -0.8971 0.0653 0.0653 0.9023 0.9023 1.1687 1.1687 1.8742 1.8742 2.1643 2.1643 6.2567 6.2567 9.6146 9.6146 10.4777 10.4777 10.8314 10.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9537 0.5857 ( 3348 PWs) bands (ev): -10.6370 -10.6370 -10.4661 -10.4661 -2.8889 -2.8889 -2.8201 -2.8201 -2.5849 -2.5849 -2.4698 -2.4698 -2.4422 -2.4422 -0.8826 -0.8826 0.2013 0.2013 1.1054 1.1054 1.5378 1.5378 1.8520 1.8520 2.3089 2.3089 6.1061 6.1061 9.2191 9.2191 10.7054 10.7054 11.1387 11.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9537 0.8342 ( 3352 PWs) bands (ev): -10.6960 -10.6960 -10.4808 -10.4808 -2.8835 -2.8835 -2.8306 -2.8306 -2.5662 -2.5662 -2.4935 -2.4935 -2.4494 -2.4494 -0.8301 -0.8301 0.4747 0.4747 0.9987 0.9987 1.6174 1.6174 1.9744 1.9744 2.3054 2.3054 6.3052 6.3052 9.7920 9.7920 10.1380 10.1380 10.6017 10.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9537 1.0827 ( 3346 PWs) bands (ev): -10.6915 -10.6915 -10.4849 -10.4849 -2.8810 -2.8810 -2.8276 -2.8276 -2.5615 -2.5615 -2.4948 -2.4948 -2.4494 -2.4494 -0.8817 -0.8817 0.2395 0.2395 1.1529 1.1529 1.6100 1.6100 2.1680 2.1680 2.4665 2.4665 6.1479 6.1479 9.0285 9.0285 10.3521 10.3521 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9537-0.6568 ( 3347 PWs) bands (ev): -10.6303 -10.6303 -10.4708 -10.4708 -2.8865 -2.8865 -2.8140 -2.8140 -2.5806 -2.5806 -2.4659 -2.4659 -2.4450 -2.4450 -1.0399 -1.0399 -0.0838 -0.0838 1.2671 1.2671 1.5865 1.5865 2.2827 2.2827 2.6383 2.6383 5.6850 5.6850 8.5608 8.5608 10.3860 10.3861 10.7120 10.7120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9537-0.4083 ( 3351 PWs) bands (ev): -10.5498 -10.5498 -10.4446 -10.4446 -2.8783 -2.8783 -2.8079 -2.8079 -2.5717 -2.5717 -2.4624 -2.4624 -2.4373 -2.4373 -1.1028 -1.1028 -0.1835 -0.1835 0.9828 0.9828 1.4965 1.4965 2.1286 2.1286 2.4811 2.4811 5.7628 5.7628 8.9437 8.9437 10.0783 10.0783 10.7231 10.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9537-0.1598 ( 3351 PWs) bands (ev): -10.4897 -10.4897 -10.4299 -10.4299 -2.8538 -2.8538 -2.8146 -2.8146 -2.5397 -2.5397 -2.4667 -2.4667 -2.4517 -2.4517 -0.9962 -0.9962 0.0337 0.0337 0.5177 0.5177 1.0419 1.0419 1.9759 1.9759 2.2814 2.2814 6.1907 6.1907 9.5077 9.5077 10.0327 10.0327 11.3039 11.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9537 0.0887 ( 3338 PWs) bands (ev): -10.4651 -10.4651 -10.4560 -10.4560 -2.8560 -2.8560 -2.8151 -2.8151 -2.5430 -2.5430 -2.4692 -2.4692 -2.4460 -2.4460 -0.8839 -0.8839 0.2357 0.2357 0.5673 0.5673 0.6535 0.6535 1.9701 1.9701 2.0943 2.0943 6.4248 6.4248 9.9002 9.9002 10.4225 10.4225 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1754 0.2248 ( 3353 PWs) bands (ev): -10.5671 -10.5671 -10.4293 -10.4293 -2.8677 -2.8677 -2.8137 -2.8137 -2.5479 -2.5479 -2.4793 -2.4793 -2.4451 -2.4451 -0.9191 -0.9191 0.1481 0.1481 0.6393 0.6393 1.2210 1.2210 1.8767 1.8767 2.3212 2.3212 6.3158 6.3158 9.7991 9.7991 10.0224 10.0224 10.9426 10.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1754 0.4733 ( 3352 PWs) bands (ev): -10.6960 -10.6960 -10.4808 -10.4808 -2.8835 -2.8835 -2.8306 -2.8306 -2.5662 -2.5662 -2.4935 -2.4935 -2.4494 -2.4494 -0.8301 -0.8301 0.4747 0.4747 0.9987 0.9987 1.6174 1.6174 1.9744 1.9744 2.3054 2.3054 6.3052 6.3052 9.7920 9.7920 10.1380 10.1380 10.6017 10.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1754 0.7218 ( 3360 PWs) bands (ev): -10.8050 -10.8050 -10.5469 -10.5469 -2.8940 -2.8940 -2.8484 -2.8484 -2.5777 -2.5777 -2.4988 -2.4988 -2.4621 -2.4621 -0.7148 -0.7148 0.9160 0.9160 1.3349 1.3349 1.7346 1.7346 2.0685 2.0685 2.4607 2.4607 6.3128 6.3128 9.3677 9.3677 10.5092 10.5092 10.8837 10.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1754 0.9703 ( 3353 PWs) bands (ev): -10.8371 -10.8371 -10.5867 -10.5867 -2.8930 -2.8930 -2.8564 -2.8564 -2.5761 -2.5761 -2.5071 -2.5071 -2.4636 -2.4636 -0.6405 -0.6405 0.9793 0.9793 1.4215 1.4215 1.8892 1.8892 2.2239 2.2239 2.4502 2.4502 6.4228 6.4228 9.3056 9.3056 9.9817 9.9817 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1754-0.7692 ( 3353 PWs) bands (ev): -10.7762 -10.7762 -10.5779 -10.5779 -2.8898 -2.8898 -2.8482 -2.8482 -2.5718 -2.5718 -2.5030 -2.5030 -2.4606 -2.4606 -0.7199 -0.7199 0.6301 0.6301 1.5346 1.5346 1.8338 1.8338 2.0502 2.0502 2.6213 2.6213 6.2451 6.2451 8.9123 8.9123 10.4331 10.4331 10.8068 10.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1754-0.5207 ( 3337 PWs) bands (ev): -10.6504 -10.6504 -10.5283 -10.5283 -2.8812 -2.8812 -2.8318 -2.8318 -2.5631 -2.5631 -2.4961 -2.4961 -2.4498 -2.4498 -0.9069 -0.9069 0.2979 0.2979 1.2566 1.2566 1.7000 1.7000 2.0199 2.0199 2.3852 2.3852 6.1091 6.1091 9.2706 9.2706 10.1845 10.1845 10.7557 10.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1754-0.2722 ( 3356 PWs) bands (ev): -10.5234 -10.5234 -10.4734 -10.4734 -2.8641 -2.8641 -2.8189 -2.8189 -2.5470 -2.5470 -2.4809 -2.4809 -2.4492 -2.4492 -1.0176 -1.0176 0.0452 0.0452 0.8439 0.8439 1.3170 1.3170 2.0463 2.0463 2.2208 2.2208 6.1237 6.1237 9.3032 9.3032 10.1537 10.1537 10.9135 10.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1754-0.0237 ( 3351 PWs) bands (ev): -10.4897 -10.4897 -10.4299 -10.4299 -2.8538 -2.8538 -2.8146 -2.8146 -2.5397 -2.5397 -2.4667 -2.4667 -2.4517 -2.4517 -0.9962 -0.9962 0.0337 0.0337 0.5177 0.5177 1.0419 1.0419 1.9759 1.9759 2.2814 2.2814 6.1907 6.1907 9.5077 9.5077 10.0327 10.0327 11.3039 11.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3970 0.1124 ( 3352 PWs) bands (ev): -10.5697 -10.5697 -10.4240 -10.4240 -2.8786 -2.8786 -2.8050 -2.8050 -2.5702 -2.5702 -2.4620 -2.4620 -2.4349 -2.4349 -1.0820 -1.0820 -0.2136 -0.2136 0.9562 0.9562 1.4289 1.4289 2.1519 2.1519 2.5558 2.5558 5.7896 5.7896 8.8554 8.8554 10.1572 10.1572 10.7858 10.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3970 0.3609 ( 3346 PWs) bands (ev): -10.6915 -10.6915 -10.4849 -10.4849 -2.8810 -2.8810 -2.8276 -2.8276 -2.5615 -2.5615 -2.4948 -2.4948 -2.4494 -2.4494 -0.8817 -0.8817 0.2395 0.2395 1.1529 1.1529 1.6100 1.6100 2.1680 2.1680 2.4665 2.4665 6.1479 6.1479 9.0285 9.0285 10.3521 10.3521 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3970 0.6094 ( 3353 PWs) bands (ev): -10.8371 -10.8371 -10.5867 -10.5867 -2.8930 -2.8930 -2.8564 -2.8564 -2.5761 -2.5761 -2.5071 -2.5071 -2.4636 -2.4636 -0.6405 -0.6405 0.9793 0.9793 1.4215 1.4215 1.8892 1.8892 2.2239 2.2239 2.4502 2.4502 6.4228 6.4228 9.3056 9.3056 9.9817 9.9817 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3970 0.8579 ( 3354 PWs) bands (ev): -10.9251 -10.9251 -10.6674 -10.6674 -2.9037 -2.9037 -2.8694 -2.8694 -2.5975 -2.5975 -2.4979 -2.4979 -2.4740 -2.4740 -0.4724 -0.4724 1.2896 1.2896 1.8079 1.8079 2.0308 2.0308 2.3811 2.3811 2.5956 2.5956 6.4456 6.4456 8.6478 8.6478 10.2213 10.2213 10.5984 10.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3970-0.8816 ( 3363 PWs) bands (ev): -10.9113 -10.9113 -10.6826 -10.6826 -2.9030 -2.9030 -2.8694 -2.8694 -2.5964 -2.5964 -2.4986 -2.4986 -2.4733 -2.4733 -0.4415 -0.4415 1.1948 1.1948 1.8968 1.8968 1.9927 1.9927 2.3461 2.3461 2.6403 2.6403 6.4807 6.4807 8.6036 8.6036 10.1737 10.1737 10.6333 10.6333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3970-0.6331 ( 3352 PWs) bands (ev): -10.8016 -10.8016 -10.6253 -10.6253 -2.8931 -2.8931 -2.8568 -2.8568 -2.5752 -2.5752 -2.5076 -2.5076 -2.4630 -2.4630 -0.6160 -0.6160 0.9720 0.9720 1.5583 1.5583 1.7235 1.7235 2.2186 2.2186 2.4557 2.4557 6.4408 6.4408 9.3568 9.3568 10.1141 10.1141 10.4903 10.4903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3970-0.3846 ( 3337 PWs) bands (ev): -10.6504 -10.6504 -10.5283 -10.5283 -2.8812 -2.8812 -2.8318 -2.8318 -2.5631 -2.5631 -2.4961 -2.4961 -2.4498 -2.4498 -0.9069 -0.9069 0.2979 0.2979 1.2566 1.2566 1.7000 1.7000 2.0199 2.0199 2.3852 2.3852 6.1091 6.1091 9.2706 9.2706 10.1845 10.1845 10.7557 10.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3970-0.1361 ( 3351 PWs) bands (ev): -10.5498 -10.5498 -10.4446 -10.4446 -2.8783 -2.8783 -2.8079 -2.8079 -2.5717 -2.5717 -2.4624 -2.4624 -2.4373 -2.4373 -1.1028 -1.1028 -0.1835 -0.1835 0.9828 0.9828 1.4965 1.4965 2.1286 2.1286 2.4811 2.4811 5.7628 5.7628 8.9437 8.9437 10.0783 10.0783 10.7231 10.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1545 0.8992 ( 3346 PWs) bands (ev): -10.5661 -10.5661 -10.4260 -10.4260 -2.8901 -2.8901 -2.8012 -2.8012 -2.5873 -2.5873 -2.4564 -2.4564 -2.4182 -2.4182 -1.1709 -1.1709 -0.3812 -0.3812 1.1693 1.1693 1.5223 1.5223 2.3480 2.3480 2.7024 2.7024 5.4142 5.4142 8.3856 8.3856 10.1788 10.1788 10.6336 10.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1545 1.1477 ( 3347 PWs) bands (ev): -10.6303 -10.6303 -10.4708 -10.4708 -2.8865 -2.8865 -2.8140 -2.8140 -2.5806 -2.5806 -2.4659 -2.4659 -2.4450 -2.4450 -1.0399 -1.0399 -0.0838 -0.0838 1.2671 1.2671 1.5865 1.5865 2.2827 2.2827 2.6383 2.6383 5.6850 5.6850 8.5608 8.5608 10.3860 10.3860 10.7120 10.7120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1545 1.3962 ( 3353 PWs) bands (ev): -10.7762 -10.7762 -10.5779 -10.5779 -2.8898 -2.8898 -2.8482 -2.8482 -2.5718 -2.5718 -2.5030 -2.5030 -2.4606 -2.4606 -0.7199 -0.7199 0.6301 0.6301 1.5346 1.5346 1.8338 1.8338 2.0502 2.0502 2.6213 2.6213 6.2451 6.2451 8.9123 8.9123 10.4331 10.4331 10.8068 10.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1545 1.6447 ( 3363 PWs) bands (ev): -10.9113 -10.9113 -10.6826 -10.6826 -2.9030 -2.9030 -2.8694 -2.8694 -2.5964 -2.5964 -2.4986 -2.4986 -2.4733 -2.4733 -0.4415 -0.4415 1.1948 1.1948 1.8968 1.8968 1.9927 1.9927 2.3461 2.3461 2.6403 2.6403 6.4807 6.4807 8.6036 8.6036 10.1737 10.1737 10.6333 10.6333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1545-0.0949 ( 3356 PWs) bands (ev): -10.9647 -10.9647 -10.7252 -10.7252 -2.9092 -2.9092 -2.8756 -2.8756 -2.6091 -2.6091 -2.4925 -2.4925 -2.4774 -2.4774 -0.3402 -0.3402 1.1829 1.1829 2.1260 2.1260 2.3867 2.3867 2.4278 2.4278 2.7315 2.7315 6.3954 6.3954 8.0374 8.0374 10.4014 10.4014 10.5261 10.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3577 ev ! total energy = -208.14669375 Ry Harris-Foulkes estimate = -208.14669375 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.62528216 Ry hartree contribution = 78.34344057 Ry xc contribution = -64.51861377 Ry ewald contribution = -105.34623839 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file ZnBr2.save init_run : 6.95s CPU 7.36s WALL ( 1 calls) electrons : 207.73s CPU 225.98s WALL ( 1 calls) Called by init_run: wfcinit : 6.70s CPU 6.94s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 174.92s CPU 192.23s WALL ( 9 calls) sum_band : 32.42s CPU 32.78s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 0.26s CPU 0.26s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.36s WALL ( 4940 calls) cegterg : 171.37s CPU 173.62s WALL ( 2340 calls) Called by sum_band: sum_band:bec : 2.72s CPU 2.74s WALL ( 2340 calls) addusdens : 0.19s CPU 0.20s WALL ( 9 calls) Called by *egterg: h_psi : 144.46s CPU 146.28s WALL ( 8610 calls) s_psi : 1.68s CPU 1.68s WALL ( 8610 calls) g_psi : 0.17s CPU 0.15s WALL ( 6010 calls) cdiaghg : 23.76s CPU 24.07s WALL ( 8090 calls) cegterg:over : 2.39s CPU 2.53s WALL ( 6010 calls) cegterg:upda : 1.82s CPU 1.86s WALL ( 6010 calls) cegterg:last : 0.90s CPU 0.92s WALL ( 2340 calls) cdiaghg:chol : 1.38s CPU 1.36s WALL ( 8090 calls) cdiaghg:inve : 0.47s CPU 0.45s WALL ( 8090 calls) cdiaghg:para : 1.50s CPU 1.59s WALL ( 16180 calls) Called by h_psi: h_psi:vloc : 139.78s CPU 141.51s WALL ( 8610 calls) h_psi:vnl : 4.56s CPU 4.64s WALL ( 8610 calls) add_vuspsi : 2.19s CPU 2.19s WALL ( 8610 calls) General routines calbec : 3.13s CPU 3.21s WALL ( 10950 calls) fft : 0.11s CPU 0.11s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 155.98s CPU 158.14s WALL ( 1013600 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 41.02s CPU 42.16s WALL ( 1013945 calls) PWSCF : 3m42.88s CPU 4m31.49s WALL This run was terminated on: 15:53:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=