Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:30:58 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 17 1461 1461 235 Max 58 58 18 1463 1463 238 Sum 4107 4107 1227 105285 105285 17025 bravais-lattice index = 14 lattice parameter (alat) = 18.4012 a.u. unit-cell volume = 744.5501 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 18.401216 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.929324 celldm(5)= 0.929324 celldm(6)= 0.929324 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.929324 0.369266 0.000000 ) a(3) = ( 0.929324 0.177870 0.323605 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.516677 -1.488494 ) b(2) = ( 0.000000 2.708073 -1.488494 ) b(3) = ( 0.000000 0.000000 3.090190 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 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 0.3862738), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.7725476), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 1.1588213), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.5450951), wk = 0.0019531 k( 6) = ( 0.0000000 0.3385092 -0.1860618), wk = 0.0039062 k( 7) = ( 0.0000000 0.3385092 0.2002120), wk = 0.0039062 k( 8) = ( 0.0000000 0.3385092 0.5864858), wk = 0.0039062 k( 9) = ( 0.0000000 0.3385092 0.9727596), wk = 0.0039062 k( 10) = ( 0.0000000 0.3385092 -1.7311569), wk = 0.0039062 k( 11) = ( 0.0000000 0.3385092 -1.3448831), wk = 0.0039062 k( 12) = ( 0.0000000 0.3385092 -0.9586093), wk = 0.0039062 k( 13) = ( 0.0000000 0.3385092 -0.5723355), wk = 0.0039062 k( 14) = ( 0.0000000 0.6770183 -0.3721235), wk = 0.0039062 k( 15) = ( 0.0000000 0.6770183 0.0141503), wk = 0.0039062 k( 16) = ( 0.0000000 0.6770183 0.4004240), wk = 0.0039062 k( 17) = ( 0.0000000 0.6770183 0.7866978), wk = 0.0039062 k( 18) = ( 0.0000000 0.6770183 -1.9172186), wk = 0.0039062 k( 19) = ( 0.0000000 0.6770183 -1.5309449), wk = 0.0039062 k( 20) = ( 0.0000000 0.6770183 -1.1446711), wk = 0.0039062 k( 21) = ( 0.0000000 0.6770183 -0.7583973), wk = 0.0039062 k( 22) = ( 0.0000000 1.0155275 -0.5581853), wk = 0.0039062 k( 23) = ( 0.0000000 1.0155275 -0.1719115), wk = 0.0039062 k( 24) = ( 0.0000000 1.0155275 0.2143623), wk = 0.0039062 k( 25) = ( 0.0000000 1.0155275 0.6006360), wk = 0.0039062 k( 26) = ( 0.0000000 1.0155275 -2.1032804), wk = 0.0039062 k( 27) = ( 0.0000000 1.0155275 -1.7170066), wk = 0.0039062 k( 28) = ( 0.0000000 1.0155275 -1.3307328), wk = 0.0039062 k( 29) = ( 0.0000000 1.0155275 -0.9444591), wk = 0.0039062 k( 30) = ( 0.0000000 -1.3540366 0.7442471), wk = 0.0019531 k( 31) = ( 0.0000000 -1.3540366 1.1305208), wk = 0.0039062 k( 32) = ( 0.0000000 -1.3540366 1.5167946), wk = 0.0039062 k( 33) = ( 0.0000000 -1.3540366 1.9030684), wk = 0.0039062 k( 34) = ( 0.0000000 -1.3540366 -0.8008481), wk = 0.0019531 k( 35) = ( 0.1250000 -0.3145846 -0.1860618), wk = 0.0039062 k( 36) = ( 0.1250000 -0.3145846 0.2002120), wk = 0.0039062 k( 37) = ( 0.1250000 -0.3145846 0.5864858), wk = 0.0039062 k( 38) = ( 0.1250000 -0.3145846 0.9727596), wk = 0.0039062 k( 39) = ( 0.1250000 -0.3145846 -1.7311569), wk = 0.0039062 k( 40) = ( 0.1250000 -0.3145846 -1.3448831), wk = 0.0039062 k( 41) = ( 0.1250000 -0.3145846 -0.9586093), wk = 0.0039062 k( 42) = ( 0.1250000 -0.3145846 -0.5723355), wk = 0.0039062 k( 43) = ( 0.1250000 0.0239246 -0.3721235), wk = 0.0039062 k( 44) = ( 0.1250000 0.0239246 0.0141503), wk = 0.0039062 k( 45) = ( 0.1250000 0.0239246 0.4004240), wk = 0.0039062 k( 46) = ( 0.1250000 0.0239246 0.7866978), wk = 0.0039062 k( 47) = ( 0.1250000 0.0239246 -1.9172186), wk = 0.0039062 k( 48) = ( 0.1250000 0.0239246 -1.5309449), wk = 0.0039062 k( 49) = ( 0.1250000 0.0239246 -1.1446711), wk = 0.0039062 k( 50) = ( 0.1250000 0.0239246 -0.7583973), wk = 0.0039062 k( 51) = ( 0.1250000 0.3624338 -0.5581853), wk = 0.0039062 k( 52) = ( 0.1250000 0.3624338 -0.1719115), wk = 0.0039062 k( 53) = ( 0.1250000 0.3624338 0.2143623), wk = 0.0039062 k( 54) = ( 0.1250000 0.3624338 0.6006360), wk = 0.0039062 k( 55) = ( 0.1250000 0.3624338 -2.1032804), wk = 0.0039062 k( 56) = ( 0.1250000 0.3624338 -1.7170066), wk = 0.0039062 k( 57) = ( 0.1250000 0.3624338 -1.3307328), wk = 0.0039062 k( 58) = ( 0.1250000 0.3624338 -0.9444591), wk = 0.0039062 k( 59) = ( 0.1250000 0.7009429 -0.7442471), wk = 0.0039062 k( 60) = ( 0.1250000 0.7009429 -0.3579733), wk = 0.0039062 k( 61) = ( 0.1250000 0.7009429 0.0283005), wk = 0.0039062 k( 62) = ( 0.1250000 0.7009429 0.4145743), wk = 0.0039062 k( 63) = ( 0.1250000 0.7009429 -2.2893422), wk = 0.0039062 k( 64) = ( 0.1250000 0.7009429 -1.9030684), wk = 0.0039062 k( 65) = ( 0.1250000 0.7009429 -1.5167946), wk = 0.0039062 k( 66) = ( 0.1250000 0.7009429 -1.1305208), wk = 0.0039062 k( 67) = ( 0.1250000 -1.6686212 0.5581853), wk = 0.0039062 k( 68) = ( 0.1250000 -1.6686212 0.9444591), wk = 0.0039062 k( 69) = ( 0.1250000 -1.6686212 1.3307328), wk = 0.0039062 k( 70) = ( 0.1250000 -1.6686212 1.7170066), wk = 0.0039062 k( 71) = ( 0.1250000 -1.6686212 -0.9869098), wk = 0.0039062 k( 72) = ( 0.1250000 -1.6686212 -0.6006360), wk = 0.0039062 k( 73) = ( 0.1250000 -1.6686212 -0.2143623), wk = 0.0039062 k( 74) = ( 0.1250000 -1.6686212 0.1719115), wk = 0.0039062 k( 75) = ( 0.1250000 -1.3301121 0.3721235), wk = 0.0039062 k( 76) = ( 0.1250000 -1.3301121 0.7583973), wk = 0.0039062 k( 77) = ( 0.1250000 -1.3301121 1.1446711), wk = 0.0039062 k( 78) = ( 0.1250000 -1.3301121 1.5309449), wk = 0.0039062 k( 79) = ( 0.1250000 -1.3301121 -1.1729716), wk = 0.0039062 k( 80) = ( 0.1250000 -1.3301121 -0.7866978), wk = 0.0039062 k( 81) = ( 0.1250000 -1.3301121 -0.4004240), wk = 0.0039062 k( 82) = ( 0.1250000 -1.3301121 -0.0141503), wk = 0.0039062 k( 83) = ( 0.1250000 -0.9916029 0.1860618), wk = 0.0039062 k( 84) = ( 0.1250000 -0.9916029 0.5723355), wk = 0.0039062 k( 85) = ( 0.1250000 -0.9916029 0.9586093), wk = 0.0039062 k( 86) = ( 0.1250000 -0.9916029 1.3448831), wk = 0.0039062 k( 87) = ( 0.1250000 -0.9916029 -1.3590334), wk = 0.0039062 k( 88) = ( 0.1250000 -0.9916029 -0.9727596), wk = 0.0039062 k( 89) = ( 0.1250000 -0.9916029 -0.5864858), wk = 0.0039062 k( 90) = ( 0.1250000 -0.9916029 -0.2002120), wk = 0.0039062 k( 91) = ( 0.1250000 -0.6530937 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.6530937 0.3862738), wk = 0.0039062 k( 93) = ( 0.1250000 -0.6530937 0.7725476), wk = 0.0039062 k( 94) = ( 0.1250000 -0.6530937 1.1588213), wk = 0.0039062 k( 95) = ( 0.1250000 -0.6530937 -1.5450951), wk = 0.0039062 k( 96) = ( 0.1250000 -0.6530937 -1.1588213), wk = 0.0039062 k( 97) = ( 0.1250000 -0.6530937 -0.7725476), wk = 0.0039062 k( 98) = ( 0.1250000 -0.6530937 -0.3862738), wk = 0.0039062 k( 99) = ( 0.2500000 -0.6291691 -0.3721235), wk = 0.0039062 k( 100) = ( 0.2500000 -0.6291691 0.0141503), wk = 0.0039062 k( 101) = ( 0.2500000 -0.6291691 0.4004240), wk = 0.0039062 k( 102) = ( 0.2500000 -0.6291691 0.7866978), wk = 0.0039062 k( 103) = ( 0.2500000 -0.6291691 -1.9172186), wk = 0.0039062 k( 104) = ( 0.2500000 -0.6291691 -1.5309449), wk = 0.0039062 k( 105) = ( 0.2500000 -0.6291691 -1.1446711), wk = 0.0039062 k( 106) = ( 0.2500000 -0.6291691 -0.7583973), wk = 0.0039062 k( 107) = ( 0.2500000 -0.2906600 -0.5581853), wk = 0.0039062 k( 108) = ( 0.2500000 -0.2906600 -0.1719115), wk = 0.0039062 k( 109) = ( 0.2500000 -0.2906600 0.2143623), wk = 0.0039062 k( 110) = ( 0.2500000 -0.2906600 0.6006360), wk = 0.0039062 k( 111) = ( 0.2500000 -0.2906600 -2.1032804), wk = 0.0039062 k( 112) = ( 0.2500000 -0.2906600 -1.7170066), wk = 0.0039062 k( 113) = ( 0.2500000 -0.2906600 -1.3307328), wk = 0.0039062 k( 114) = ( 0.2500000 -0.2906600 -0.9444591), wk = 0.0039062 k( 115) = ( 0.2500000 0.0478492 -0.7442471), wk = 0.0039062 k( 116) = ( 0.2500000 0.0478492 -0.3579733), wk = 0.0039062 k( 117) = ( 0.2500000 0.0478492 0.0283005), wk = 0.0039062 k( 118) = ( 0.2500000 0.0478492 0.4145743), wk = 0.0039062 k( 119) = ( 0.2500000 0.0478492 -2.2893422), wk = 0.0039062 k( 120) = ( 0.2500000 0.0478492 -1.9030684), wk = 0.0039062 k( 121) = ( 0.2500000 0.0478492 -1.5167946), wk = 0.0039062 k( 122) = ( 0.2500000 0.0478492 -1.1305208), wk = 0.0039062 k( 123) = ( 0.2500000 0.3863583 -0.9303088), wk = 0.0039062 k( 124) = ( 0.2500000 0.3863583 -0.5440350), wk = 0.0039062 k( 125) = ( 0.2500000 0.3863583 -0.1577613), wk = 0.0039062 k( 126) = ( 0.2500000 0.3863583 0.2285125), wk = 0.0039062 k( 127) = ( 0.2500000 0.3863583 -2.4754039), wk = 0.0039062 k( 128) = ( 0.2500000 0.3863583 -2.0891302), wk = 0.0039062 k( 129) = ( 0.2500000 0.3863583 -1.7028564), wk = 0.0039062 k( 130) = ( 0.2500000 0.3863583 -1.3165826), wk = 0.0039062 k( 131) = ( 0.2500000 -1.9832058 0.3721235), wk = 0.0039062 k( 132) = ( 0.2500000 -1.9832058 0.7583973), wk = 0.0039062 k( 133) = ( 0.2500000 -1.9832058 1.1446711), wk = 0.0039062 k( 134) = ( 0.2500000 -1.9832058 1.5309449), wk = 0.0039062 k( 135) = ( 0.2500000 -1.9832058 -1.1729716), wk = 0.0039062 k( 136) = ( 0.2500000 -1.9832058 -0.7866978), wk = 0.0039062 k( 137) = ( 0.2500000 -1.9832058 -0.4004240), wk = 0.0039062 k( 138) = ( 0.2500000 -1.9832058 -0.0141503), wk = 0.0039062 k( 139) = ( 0.2500000 -1.6446966 0.1860618), wk = 0.0039062 k( 140) = ( 0.2500000 -1.6446966 0.5723355), wk = 0.0039062 k( 141) = ( 0.2500000 -1.6446966 0.9586093), wk = 0.0039062 k( 142) = ( 0.2500000 -1.6446966 1.3448831), wk = 0.0039062 k( 143) = ( 0.2500000 -1.6446966 -1.3590334), wk = 0.0039062 k( 144) = ( 0.2500000 -1.6446966 -0.9727596), wk = 0.0039062 k( 145) = ( 0.2500000 -1.6446966 -0.5864858), wk = 0.0039062 k( 146) = ( 0.2500000 -1.6446966 -0.2002120), wk = 0.0039062 k( 147) = ( 0.2500000 -1.3061875 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -1.3061875 0.3862738), wk = 0.0039062 k( 149) = ( 0.2500000 -1.3061875 0.7725476), wk = 0.0039062 k( 150) = ( 0.2500000 -1.3061875 1.1588213), wk = 0.0039062 k( 151) = ( 0.2500000 -1.3061875 -1.5450951), wk = 0.0039062 k( 152) = ( 0.2500000 -1.3061875 -1.1588213), wk = 0.0039062 k( 153) = ( 0.2500000 -1.3061875 -0.7725476), wk = 0.0039062 k( 154) = ( 0.2500000 -1.3061875 -0.3862738), wk = 0.0039062 k( 155) = ( 0.2500000 -0.9676783 -0.1860618), wk = 0.0039062 k( 156) = ( 0.2500000 -0.9676783 0.2002120), wk = 0.0039062 k( 157) = ( 0.2500000 -0.9676783 0.5864858), wk = 0.0039062 k( 158) = ( 0.2500000 -0.9676783 0.9727596), wk = 0.0039062 k( 159) = ( 0.2500000 -0.9676783 -1.7311569), wk = 0.0039062 k( 160) = ( 0.2500000 -0.9676783 -1.3448831), wk = 0.0039062 k( 161) = ( 0.2500000 -0.9676783 -0.9586093), wk = 0.0039062 k( 162) = ( 0.2500000 -0.9676783 -0.5723355), wk = 0.0039062 k( 163) = ( 0.3750000 -0.9437537 -0.5581853), wk = 0.0039062 k( 164) = ( 0.3750000 -0.9437537 -0.1719115), wk = 0.0039062 k( 165) = ( 0.3750000 -0.9437537 0.2143623), wk = 0.0039062 k( 166) = ( 0.3750000 -0.9437537 0.6006360), wk = 0.0039062 k( 167) = ( 0.3750000 -0.9437537 -2.1032804), wk = 0.0039062 k( 168) = ( 0.3750000 -0.9437537 -1.7170066), wk = 0.0039062 k( 169) = ( 0.3750000 -0.9437537 -1.3307328), wk = 0.0039062 k( 170) = ( 0.3750000 -0.9437537 -0.9444591), wk = 0.0039062 k( 171) = ( 0.3750000 -0.6052446 -0.7442471), wk = 0.0039062 k( 172) = ( 0.3750000 -0.6052446 -0.3579733), wk = 0.0039062 k( 173) = ( 0.3750000 -0.6052446 0.0283005), wk = 0.0039062 k( 174) = ( 0.3750000 -0.6052446 0.4145743), wk = 0.0039062 k( 175) = ( 0.3750000 -0.6052446 -2.2893422), wk = 0.0039062 k( 176) = ( 0.3750000 -0.6052446 -1.9030684), wk = 0.0039062 k( 177) = ( 0.3750000 -0.6052446 -1.5167946), wk = 0.0039062 k( 178) = ( 0.3750000 -0.6052446 -1.1305208), wk = 0.0039062 k( 179) = ( 0.3750000 -0.2667354 -0.9303088), wk = 0.0039062 k( 180) = ( 0.3750000 -0.2667354 -0.5440350), wk = 0.0039062 k( 181) = ( 0.3750000 -0.2667354 -0.1577613), wk = 0.0039062 k( 182) = ( 0.3750000 -0.2667354 0.2285125), wk = 0.0039062 k( 183) = ( 0.3750000 -0.2667354 -2.4754039), wk = 0.0039062 k( 184) = ( 0.3750000 -0.2667354 -2.0891302), wk = 0.0039062 k( 185) = ( 0.3750000 -0.2667354 -1.7028564), wk = 0.0039062 k( 186) = ( 0.3750000 -0.2667354 -1.3165826), wk = 0.0039062 k( 187) = ( 0.3750000 0.0717738 -1.1163706), wk = 0.0039062 k( 188) = ( 0.3750000 0.0717738 -0.7300968), wk = 0.0039062 k( 189) = ( 0.3750000 0.0717738 -0.3438230), wk = 0.0039062 k( 190) = ( 0.3750000 0.0717738 0.0424508), wk = 0.0039062 k( 191) = ( 0.3750000 0.0717738 -2.6614657), wk = 0.0039062 k( 192) = ( 0.3750000 0.0717738 -2.2751919), wk = 0.0039062 k( 193) = ( 0.3750000 0.0717738 -1.8889181), wk = 0.0039062 k( 194) = ( 0.3750000 0.0717738 -1.5026444), wk = 0.0039062 k( 195) = ( 0.3750000 -2.2977904 0.1860618), wk = 0.0039062 k( 196) = ( 0.3750000 -2.2977904 0.5723355), wk = 0.0039062 k( 197) = ( 0.3750000 -2.2977904 0.9586093), wk = 0.0039062 k( 198) = ( 0.3750000 -2.2977904 1.3448831), wk = 0.0039062 k( 199) = ( 0.3750000 -2.2977904 -1.3590334), wk = 0.0039062 k( 200) = ( 0.3750000 -2.2977904 -0.9727596), wk = 0.0039062 k( 201) = ( 0.3750000 -2.2977904 -0.5864858), wk = 0.0039062 k( 202) = ( 0.3750000 -2.2977904 -0.2002120), wk = 0.0039062 k( 203) = ( 0.3750000 -1.9592812 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.9592812 0.3862738), wk = 0.0039062 k( 205) = ( 0.3750000 -1.9592812 0.7725476), wk = 0.0039062 k( 206) = ( 0.3750000 -1.9592812 1.1588213), wk = 0.0039062 k( 207) = ( 0.3750000 -1.9592812 -1.5450951), wk = 0.0039062 k( 208) = ( 0.3750000 -1.9592812 -1.1588213), wk = 0.0039062 k( 209) = ( 0.3750000 -1.9592812 -0.7725476), wk = 0.0039062 k( 210) = ( 0.3750000 -1.9592812 -0.3862738), wk = 0.0039062 k( 211) = ( 0.3750000 -1.6207720 -0.1860618), wk = 0.0039062 k( 212) = ( 0.3750000 -1.6207720 0.2002120), wk = 0.0039062 k( 213) = ( 0.3750000 -1.6207720 0.5864858), wk = 0.0039062 k( 214) = ( 0.3750000 -1.6207720 0.9727596), wk = 0.0039062 k( 215) = ( 0.3750000 -1.6207720 -1.7311569), wk = 0.0039062 k( 216) = ( 0.3750000 -1.6207720 -1.3448831), wk = 0.0039062 k( 217) = ( 0.3750000 -1.6207720 -0.9586093), wk = 0.0039062 k( 218) = ( 0.3750000 -1.6207720 -0.5723355), wk = 0.0039062 k( 219) = ( 0.3750000 -1.2822629 -0.3721235), wk = 0.0039062 k( 220) = ( 0.3750000 -1.2822629 0.0141503), wk = 0.0039062 k( 221) = ( 0.3750000 -1.2822629 0.4004240), wk = 0.0039062 k( 222) = ( 0.3750000 -1.2822629 0.7866978), wk = 0.0039062 k( 223) = ( 0.3750000 -1.2822629 -1.9172186), wk = 0.0039062 k( 224) = ( 0.3750000 -1.2822629 -1.5309449), wk = 0.0039062 k( 225) = ( 0.3750000 -1.2822629 -1.1446711), wk = 0.0039062 k( 226) = ( 0.3750000 -1.2822629 -0.7583973), wk = 0.0039062 k( 227) = ( -0.5000000 1.2583383 0.7442471), wk = 0.0019531 k( 228) = ( -0.5000000 1.2583383 1.1305208), wk = 0.0039062 k( 229) = ( -0.5000000 1.2583383 1.5167946), wk = 0.0039062 k( 230) = ( -0.5000000 1.2583383 1.9030684), wk = 0.0039062 k( 231) = ( -0.5000000 1.2583383 -0.8008481), wk = 0.0019531 k( 232) = ( -0.5000000 1.5968474 0.5581853), wk = 0.0039062 k( 233) = ( -0.5000000 1.5968474 0.9444591), wk = 0.0039062 k( 234) = ( -0.5000000 1.5968474 1.3307328), wk = 0.0039062 k( 235) = ( -0.5000000 1.5968474 1.7170066), wk = 0.0039062 k( 236) = ( -0.5000000 1.5968474 -0.9869098), wk = 0.0039062 k( 237) = ( -0.5000000 1.5968474 -0.6006360), wk = 0.0039062 k( 238) = ( -0.5000000 1.5968474 -0.2143623), wk = 0.0039062 k( 239) = ( -0.5000000 1.5968474 0.1719115), wk = 0.0039062 k( 240) = ( -0.5000000 1.9353566 0.3721235), wk = 0.0039062 k( 241) = ( -0.5000000 1.9353566 0.7583973), wk = 0.0039062 k( 242) = ( -0.5000000 1.9353566 1.1446711), wk = 0.0039062 k( 243) = ( -0.5000000 1.9353566 1.5309449), wk = 0.0039062 k( 244) = ( -0.5000000 1.9353566 -1.1729716), wk = 0.0039062 k( 245) = ( -0.5000000 1.9353566 -0.7866978), wk = 0.0039062 k( 246) = ( -0.5000000 1.9353566 -0.4004240), wk = 0.0039062 k( 247) = ( -0.5000000 1.9353566 -0.0141503), wk = 0.0039062 k( 248) = ( -0.5000000 2.2738658 0.1860618), wk = 0.0039062 k( 249) = ( -0.5000000 2.2738658 0.5723355), wk = 0.0039062 k( 250) = ( -0.5000000 2.2738658 0.9586093), wk = 0.0039062 k( 251) = ( -0.5000000 2.2738658 1.3448831), wk = 0.0039062 k( 252) = ( -0.5000000 2.2738658 -1.3590334), wk = 0.0039062 k( 253) = ( -0.5000000 2.2738658 -0.9727596), wk = 0.0039062 k( 254) = ( -0.5000000 2.2738658 -0.5864858), wk = 0.0039062 k( 255) = ( -0.5000000 2.2738658 -0.2002120), wk = 0.0039062 k( 256) = ( -0.5000000 -0.0956984 1.4884941), wk = 0.0019531 k( 257) = ( -0.5000000 -0.0956984 1.8747679), wk = 0.0039062 k( 258) = ( -0.5000000 -0.0956984 2.2610417), wk = 0.0039062 k( 259) = ( -0.5000000 -0.0956984 2.6473154), wk = 0.0039062 k( 260) = ( -0.5000000 -0.0956984 -0.0566010), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 -0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 -0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 105285 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 382, 42) NL pseudopotentials 0.44 Mb ( 191, 152) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.01 Mb ( 1463) G-vector shells 0.01 Mb ( 1284) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 382, 168) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.19 Mb ( 152, 2, 42) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 33.97694, renormalised to 34.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 80.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 217.7 secs total energy = -163.77925331 Ry Harris-Foulkes estimate = -165.04183126 Ry estimated scf accuracy < 1.58342011 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 4.8 total cpu time spent up to now is 395.6 secs total energy = -161.33036434 Ry Harris-Foulkes estimate = -166.25716394 Ry estimated scf accuracy < 18.65611954 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 4.4 total cpu time spent up to now is 589.5 secs total energy = -164.64032029 Ry Harris-Foulkes estimate = -164.91010719 Ry estimated scf accuracy < 1.02608620 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 1.1 total cpu time spent up to now is 716.2 secs total energy = -164.68998135 Ry Harris-Foulkes estimate = -164.71638144 Ry estimated scf accuracy < 0.29002051 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-04, avg # of iterations = 2.3 total cpu time spent up to now is 843.2 secs total energy = -164.63285241 Ry Harris-Foulkes estimate = -164.69435580 Ry estimated scf accuracy < 0.22394011 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 4.5 total cpu time spent up to now is 991.6 secs total energy = -164.61916657 Ry Harris-Foulkes estimate = -164.64157687 Ry estimated scf accuracy < 0.07295490 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.7 total cpu time spent up to now is 1128.8 secs total energy = -164.62122047 Ry Harris-Foulkes estimate = -164.62339683 Ry estimated scf accuracy < 0.01738480 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 1.7 total cpu time spent up to now is 1250.3 secs total energy = -164.61704251 Ry Harris-Foulkes estimate = -164.62145744 Ry estimated scf accuracy < 0.01167004 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 3.9 total cpu time spent up to now is 1394.2 secs total energy = -164.61728108 Ry Harris-Foulkes estimate = -164.61802680 Ry estimated scf accuracy < 0.00177566 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-06, avg # of iterations = 4.4 total cpu time spent up to now is 1547.5 secs total energy = -164.61753402 Ry Harris-Foulkes estimate = -164.61754914 Ry estimated scf accuracy < 0.00005548 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.4 total cpu time spent up to now is 1684.4 secs total energy = -164.61753829 Ry Harris-Foulkes estimate = -164.61754375 Ry estimated scf accuracy < 0.00001059 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 2.9 total cpu time spent up to now is 1818.4 secs total energy = -164.61754121 Ry Harris-Foulkes estimate = -164.61754177 Ry estimated scf accuracy < 0.00000224 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1938.9 secs total energy = -164.61754115 Ry Harris-Foulkes estimate = -164.61754136 Ry estimated scf accuracy < 0.00000050 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2069.8 secs total energy = -164.61754125 Ry Harris-Foulkes estimate = -164.61754126 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 2.4 total cpu time spent up to now is 2206.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13187 PWs) bands (ev): -43.2757 -43.2757 -41.2850 -41.2850 -41.2844 -41.2844 -39.8871 -39.8871 -39.6761 -39.6761 -12.9942 -12.9942 -12.7013 -12.7013 -6.8321 -6.8321 -1.9469 -1.9469 -0.7241 -0.7241 -0.0707 -0.0707 0.0143 0.0143 0.0666 0.0666 0.1506 0.1506 2.9257 2.9257 4.6514 4.6514 4.6614 4.6614 6.3669 6.3669 7.1543 7.1543 8.7787 8.7787 9.7044 9.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3863 ( 13151 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8118 -6.8118 -1.8949 -1.8949 -0.7753 -0.7753 -0.3982 -0.3982 -0.2507 -0.2507 -0.1467 -0.1467 0.0672 0.0672 3.0013 3.0013 4.2694 4.2694 4.4991 4.4991 6.8473 6.8473 7.6481 7.6481 9.0233 9.0233 9.4564 9.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7725 ( 13113 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7617 -6.7617 -1.8168 -1.8168 -1.4110 -1.4110 -0.9600 -0.9600 -0.5415 -0.5415 -0.4124 -0.4124 -0.0788 -0.0788 3.1590 3.1590 3.6481 3.6481 4.1613 4.1613 7.5570 7.5570 7.9834 7.9834 8.8097 8.8097 9.6732 9.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.1588 ( 13153 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1034 -2.1034 -2.0547 -2.0547 -1.1521 -1.1521 -0.6417 -0.6417 -0.5843 -0.5843 -0.2289 -0.2289 2.9377 2.9377 3.6608 3.6608 3.8679 3.8679 6.8936 6.8936 8.3782 8.3782 8.7854 8.7854 9.1460 9.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.5451 ( 13156 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3204 -2.3204 -2.3132 -2.3132 -1.0372 -1.0372 -0.7195 -0.7195 -0.6733 -0.6733 -0.2907 -0.2907 2.7747 2.7747 3.7560 3.7560 3.8266 3.8266 6.4743 6.4743 8.3247 8.3247 8.8611 8.8611 8.9034 8.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385-0.1861 ( 13151 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8118 -6.8118 -1.8949 -1.8949 -0.7753 -0.7753 -0.3982 -0.3982 -0.2507 -0.2507 -0.1467 -0.1467 0.0672 0.0672 3.0013 3.0013 4.2694 4.2694 4.4991 4.4991 6.8473 6.8473 7.6481 7.6481 9.0233 9.0233 9.4564 9.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385 0.2002 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8117 -6.8117 -1.8978 -1.8978 -0.7702 -0.7702 -0.4002 -0.4002 -0.2493 -0.2493 -0.1468 -0.1468 0.0676 0.0676 2.9985 2.9985 4.2658 4.2658 4.4992 4.4992 6.8512 6.8512 7.6543 7.6543 9.0448 9.0448 9.4281 9.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385 0.5865 ( 13131 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7764 -6.7764 -1.8212 -1.8212 -1.1414 -1.1414 -0.8399 -0.8399 -0.5148 -0.5148 -0.2825 -0.2825 -0.1474 -0.1474 3.1407 3.1407 3.7819 3.7819 4.2316 4.2316 7.4986 7.4986 8.1481 8.1481 9.0687 9.0687 9.5151 9.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385 0.9728 ( 13155 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8739 -1.8739 -1.7764 -1.7764 -1.2382 -1.2382 -0.6673 -0.6673 -0.5146 -0.5146 -0.3663 -0.3663 3.1647 3.1647 3.4699 3.4699 3.9058 3.9058 7.5216 7.5216 8.4405 8.4405 9.1582 9.1582 9.2163 9.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385-1.7312 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1898 -2.1898 -2.1711 -2.1711 -1.1431 -1.1431 -0.9472 -0.9472 -0.5811 -0.5811 -0.4865 -0.4865 2.8612 2.8612 3.5849 3.5849 3.8202 3.8202 6.9072 6.9072 8.6453 8.6453 8.9313 8.9313 9.2811 9.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385-1.3449 ( 13158 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1907 -2.1907 -2.1709 -2.1709 -1.1450 -1.1450 -0.9445 -0.9445 -0.5818 -0.5818 -0.4834 -0.4834 2.8488 2.8488 3.5858 3.5858 3.8200 3.8200 6.9725 6.9725 8.5643 8.5643 8.9359 8.9359 9.2137 9.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385-0.9586 ( 13143 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8729 -1.8729 -1.7772 -1.7772 -1.2362 -1.2362 -0.6654 -0.6654 -0.5195 -0.5195 -0.3646 -0.3646 3.1541 3.1541 3.4671 3.4671 3.9091 3.9091 7.6624 7.6624 8.3251 8.3251 9.1249 9.1249 9.1881 9.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385-0.5723 ( 13129 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7766 -6.7766 -1.8154 -1.8154 -1.1447 -1.1447 -0.8380 -0.8380 -0.5226 -0.5226 -0.2824 -0.2824 -0.1475 -0.1475 3.1509 3.1509 3.7755 3.7755 4.2328 4.2328 7.4818 7.4818 8.1721 8.1721 9.1460 9.1460 9.4342 9.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6770-0.3721 ( 13113 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7617 -6.7617 -1.8168 -1.8168 -1.4110 -1.4110 -0.9600 -0.9600 -0.5415 -0.5415 -0.4124 -0.4124 -0.0788 -0.0788 3.1590 3.1590 3.6481 3.6481 4.1613 4.1613 7.5570 7.5570 7.9835 7.9835 8.8097 8.8097 9.6732 9.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6770 0.0142 ( 13131 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7764 -6.7764 -1.8212 -1.8212 -1.1414 -1.1414 -0.8399 -0.8399 -0.5148 -0.5148 -0.2825 -0.2825 -0.1474 -0.1474 3.1407 3.1407 3.7819 3.7819 4.2316 4.2316 7.4986 7.4986 8.1481 8.1481 9.0687 9.0687 9.5151 9.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6770 0.4004 ( 13134 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2835 -41.2835 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7616 -6.7616 -1.8197 -1.8197 -1.4072 -1.4072 -0.9721 -0.9721 -0.5290 -0.5290 -0.4132 -0.4132 -0.0766 -0.0766 3.1886 3.1886 3.6063 3.6063 4.1593 4.1593 7.5238 7.5238 8.0749 8.0749 9.0134 9.0134 9.2541 9.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6770 0.7867 ( 13136 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8745 -1.8745 -1.7741 -1.7741 -1.2456 -1.2456 -0.6594 -0.6594 -0.5196 -0.5196 -0.3614 -0.3614 3.1655 3.1655 3.4568 3.4568 3.9033 3.9033 7.8975 7.8975 8.0516 8.0516 8.9983 8.9983 9.2379 9.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6770-1.9172 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9993 -1.9993 -1.9549 -1.9549 -1.4403 -1.4403 -1.0111 -1.0111 -0.7506 -0.7506 -0.5175 -0.5175 3.0064 3.0064 3.3403 3.3403 3.8273 3.8273 7.7022 7.7022 8.4379 8.4379 8.8383 8.8383 9.8815 9.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6770-1.5309 ( 13159 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9838 -1.9838 -1.5517 -1.5517 -1.3110 -1.3110 -0.7045 -0.7045 -0.5979 -0.5979 2.9265 2.9265 3.2319 3.2319 3.8909 3.8909 7.5979 7.5979 8.2127 8.2127 9.2556 9.2556 9.5808 9.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6770-1.1447 ( 13147 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7451 -39.7451 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9983 -1.9983 -1.9561 -1.9561 -1.4424 -1.4424 -1.0131 -1.0131 -0.7468 -0.7468 -0.5136 -0.5136 2.9936 2.9936 3.3462 3.3462 3.8214 3.8214 7.7808 7.7808 8.3229 8.3229 8.8591 8.8591 9.9856 9.9856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6770-0.7584 ( 13143 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8729 -1.8729 -1.7772 -1.7772 -1.2362 -1.2362 -0.6654 -0.6654 -0.5195 -0.5195 -0.3646 -0.3646 3.1541 3.1541 3.4671 3.4671 3.9091 3.9091 7.6624 7.6624 8.3251 8.3251 9.1249 9.1249 9.1881 9.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0155-0.5582 ( 13153 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1034 -2.1034 -2.0547 -2.0547 -1.1521 -1.1521 -0.6417 -0.6417 -0.5843 -0.5843 -0.2289 -0.2289 2.9377 2.9377 3.6608 3.6608 3.8679 3.8679 6.8936 6.8936 8.3782 8.3782 8.7854 8.7854 9.1460 9.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0155-0.1719 ( 13155 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8739 -1.8739 -1.7764 -1.7764 -1.2382 -1.2382 -0.6673 -0.6673 -0.5146 -0.5146 -0.3663 -0.3663 3.1647 3.1647 3.4699 3.4699 3.9058 3.9058 7.5216 7.5216 8.4405 8.4405 9.1582 9.1582 9.2163 9.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0155 0.2144 ( 13136 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8745 -1.8745 -1.7741 -1.7741 -1.2456 -1.2456 -0.6594 -0.6594 -0.5196 -0.5196 -0.3614 -0.3614 3.1655 3.1655 3.4568 3.4568 3.9033 3.9033 7.8975 7.8975 8.0516 8.0516 8.9983 8.9983 9.2379 9.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0155 0.6006 ( 13142 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1024 -2.1024 -2.0552 -2.0552 -1.1633 -1.1633 -0.6439 -0.6439 -0.5693 -0.5693 -0.2244 -0.2244 2.9040 2.9040 3.6643 3.6643 3.8619 3.8619 7.5106 7.5106 7.6358 7.6358 8.6559 8.6559 9.1111 9.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0155-2.1033 ( 13139 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1896 -2.1896 -2.1730 -2.1730 -1.1471 -1.1471 -0.9438 -0.9438 -0.5754 -0.5754 -0.4826 -0.4826 2.8138 2.8138 3.5782 3.5782 3.8324 3.8324 7.4862 7.4862 7.9735 7.9735 8.8625 8.8625 9.1552 9.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0155-1.7170 ( 13169 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9868 -1.9868 -1.5486 -1.5486 -1.3062 -1.3062 -0.7123 -0.7123 -0.5943 -0.5943 2.9201 2.9201 3.2198 3.2198 3.9018 3.9018 7.7107 7.7107 8.7345 8.7345 8.7891 8.7891 9.0281 9.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0155-1.3307 ( 13159 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9838 -1.9838 -1.5517 -1.5517 -1.3110 -1.3110 -0.7045 -0.7045 -0.5979 -0.5979 2.9265 2.9265 3.2319 3.2319 3.8909 3.8909 7.5979 7.5979 8.2127 8.2127 9.2556 9.2556 9.5808 9.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0155-0.9445 ( 13158 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1907 -2.1907 -2.1709 -2.1709 -1.1450 -1.1450 -0.9445 -0.9445 -0.5818 -0.5818 -0.4834 -0.4834 2.8488 2.8488 3.5858 3.5858 3.8200 3.8200 6.9725 6.9725 8.5643 8.5643 8.9359 8.9359 9.2137 9.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3540 0.7442 ( 13156 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3204 -2.3204 -2.3132 -2.3132 -1.0372 -1.0372 -0.7195 -0.7195 -0.6733 -0.6733 -0.2907 -0.2907 2.7747 2.7747 3.7560 3.7560 3.8266 3.8266 6.4743 6.4743 8.3247 8.3247 8.8611 8.8611 8.9034 8.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3540 1.1305 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1898 -2.1898 -2.1711 -2.1711 -1.1431 -1.1431 -0.9472 -0.9472 -0.5811 -0.5811 -0.4865 -0.4865 2.8612 2.8612 3.5849 3.5849 3.8202 3.8202 6.9072 6.9072 8.6453 8.6453 8.9313 8.9313 9.2811 9.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3540 1.5168 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9993 -1.9993 -1.9549 -1.9549 -1.4403 -1.4403 -1.0111 -1.0111 -0.7506 -0.7506 -0.5175 -0.5175 3.0064 3.0064 3.3403 3.3403 3.8273 3.8273 7.7022 7.7022 8.4379 8.4379 8.8383 8.8383 9.8815 9.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3540 1.9031 ( 13139 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1896 -2.1896 -2.1730 -2.1730 -1.1471 -1.1471 -0.9438 -0.9438 -0.5754 -0.5754 -0.4826 -0.4826 2.8138 2.8138 3.5782 3.5782 3.8324 3.8324 7.4862 7.4862 7.9735 7.9735 8.8625 8.8625 9.1552 9.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3540-0.8008 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4131 -12.4131 -6.6879 -6.6879 -2.3250 -2.3250 -2.3099 -2.3099 -1.0506 -1.0506 -0.7235 -0.7235 -0.6477 -0.6477 -0.2849 -0.2849 2.7013 2.7013 3.7480 3.7480 3.8403 3.8403 7.1918 7.1918 7.5560 7.5560 8.5025 8.5025 9.1210 9.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3146-0.1861 ( 13151 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8118 -6.8118 -1.8949 -1.8949 -0.7753 -0.7753 -0.3982 -0.3982 -0.2507 -0.2507 -0.1467 -0.1467 0.0672 0.0672 3.0013 3.0013 4.2694 4.2694 4.4991 4.4991 6.8473 6.8473 7.6481 7.6481 9.0233 9.0233 9.4564 9.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3146 0.2002 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8117 -6.8117 -1.8978 -1.8978 -0.7702 -0.7702 -0.4002 -0.4002 -0.2493 -0.2493 -0.1468 -0.1468 0.0676 0.0676 2.9985 2.9985 4.2658 4.2658 4.4992 4.4992 6.8512 6.8512 7.6543 7.6543 9.0448 9.0448 9.4281 9.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3146 0.5865 ( 13131 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7764 -6.7764 -1.8212 -1.8212 -1.1414 -1.1414 -0.8399 -0.8399 -0.5148 -0.5148 -0.2825 -0.2825 -0.1474 -0.1474 3.1407 3.1407 3.7819 3.7819 4.2316 4.2316 7.4986 7.4986 8.1481 8.1481 9.0687 9.0687 9.5151 9.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3146 0.9728 ( 13155 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8739 -1.8739 -1.7764 -1.7764 -1.2382 -1.2382 -0.6673 -0.6673 -0.5146 -0.5146 -0.3663 -0.3663 3.1647 3.1647 3.4699 3.4699 3.9058 3.9058 7.5216 7.5216 8.4405 8.4405 9.1582 9.1582 9.2163 9.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3146-1.7312 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1898 -2.1898 -2.1711 -2.1711 -1.1431 -1.1431 -0.9472 -0.9472 -0.5811 -0.5811 -0.4865 -0.4865 2.8612 2.8612 3.5849 3.5849 3.8202 3.8202 6.9072 6.9072 8.6453 8.6453 8.9313 8.9313 9.2811 9.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3146-1.3449 ( 13158 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1907 -2.1907 -2.1709 -2.1709 -1.1450 -1.1450 -0.9445 -0.9445 -0.5818 -0.5818 -0.4834 -0.4834 2.8488 2.8488 3.5858 3.5858 3.8200 3.8200 6.9725 6.9725 8.5643 8.5643 8.9359 8.9359 9.2137 9.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3146-0.9586 ( 13143 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8729 -1.8729 -1.7772 -1.7772 -1.2362 -1.2362 -0.6654 -0.6654 -0.5195 -0.5195 -0.3646 -0.3646 3.1541 3.1541 3.4671 3.4671 3.9091 3.9091 7.6624 7.6624 8.3251 8.3251 9.1249 9.1249 9.1881 9.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3146-0.5723 ( 13129 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7766 -6.7766 -1.8154 -1.8154 -1.1447 -1.1447 -0.8380 -0.8380 -0.5226 -0.5226 -0.2824 -0.2824 -0.1475 -0.1475 3.1509 3.1509 3.7755 3.7755 4.2328 4.2328 7.4818 7.4818 8.1721 8.1721 9.1460 9.1460 9.4342 9.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0239-0.3721 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8117 -6.8117 -1.8978 -1.8978 -0.7702 -0.7702 -0.4002 -0.4002 -0.2493 -0.2493 -0.1468 -0.1468 0.0676 0.0676 2.9985 2.9985 4.2658 4.2658 4.4992 4.4992 6.8512 6.8512 7.6543 7.6543 9.0448 9.0448 9.4281 9.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0239 0.0142 ( 13189 PWs) bands (ev): -43.2757 -43.2757 -41.2850 -41.2850 -41.2844 -41.2844 -39.8871 -39.8871 -39.6761 -39.6761 -12.9942 -12.9942 -12.7013 -12.7013 -6.8319 -6.8319 -1.9579 -1.9579 -0.7042 -0.7042 -0.0708 -0.0708 0.0142 0.0142 0.0669 0.0669 0.1506 0.1506 2.8999 2.8999 4.6515 4.6515 4.6615 4.6615 6.4249 6.4249 7.1493 7.1493 8.6546 8.6546 9.7977 9.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0239 0.4004 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8115 -6.8115 -1.9096 -1.9096 -0.7541 -0.7541 -0.3921 -0.3921 -0.2520 -0.2520 -0.1469 -0.1469 0.0673 0.0673 2.9675 2.9675 4.2804 4.2804 4.4989 4.4989 6.9301 6.9301 7.6225 7.6225 8.7483 8.7483 9.6908 9.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0239 0.7867 ( 13118 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7615 -6.7615 -1.8255 -1.8255 -1.4083 -1.4083 -0.9625 -0.9625 -0.5288 -0.5288 -0.4123 -0.4123 -0.0785 -0.0785 3.1444 3.1444 3.6617 3.6617 4.1609 4.1609 7.5066 7.5066 8.0174 8.0174 8.7488 8.7488 9.7649 9.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0239-1.9172 ( 13149 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1023 -2.1023 -2.0546 -2.0546 -1.1566 -1.1566 -0.6418 -0.6418 -0.5835 -0.5835 -0.2285 -0.2285 2.9579 2.9579 3.6531 3.6531 3.8672 3.8672 6.8265 6.8265 8.3858 8.3858 8.9038 8.9038 9.2056 9.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0239-1.5309 ( 13159 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3211 -2.3211 -2.3126 -2.3126 -1.0393 -1.0393 -0.7201 -0.7201 -0.6695 -0.6695 -0.2898 -0.2898 2.7637 2.7637 3.7548 3.7548 3.8285 3.8285 6.5395 6.5395 8.2707 8.2707 8.6670 8.6670 9.0837 9.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0239-1.1447 ( 13146 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1038 -2.1038 -2.0550 -2.0550 -1.1522 -1.1522 -0.6422 -0.6422 -0.5804 -0.5804 -0.2279 -0.2279 2.9142 2.9142 3.6664 3.6664 3.8666 3.8666 7.0623 7.0623 8.1919 8.1919 8.6423 8.6423 9.2079 9.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0239-0.7584 ( 13120 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7617 -6.7617 -1.8144 -1.8144 -1.4106 -1.4106 -0.9641 -0.9641 -0.5415 -0.5415 -0.4128 -0.4128 -0.0780 -0.0780 3.1774 3.1774 3.6250 3.6250 4.1606 4.1606 7.5663 7.5663 8.0038 8.0038 8.8970 8.8970 9.4848 9.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3624-0.5582 ( 13131 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7764 -6.7764 -1.8212 -1.8212 -1.1414 -1.1414 -0.8399 -0.8399 -0.5148 -0.5148 -0.2825 -0.2825 -0.1474 -0.1474 3.1407 3.1407 3.7819 3.7819 4.2316 4.2316 7.4986 7.4986 8.1481 8.1481 9.0687 9.0687 9.5151 9.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3624-0.1719 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8115 -6.8115 -1.9096 -1.9096 -0.7541 -0.7541 -0.3921 -0.3921 -0.2520 -0.2520 -0.1469 -0.1469 0.0673 0.0673 2.9675 2.9675 4.2804 4.2804 4.4989 4.4989 6.9301 6.9301 7.6225 7.6225 8.7483 8.7483 9.6908 9.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3624 0.2144 ( 13144 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8113 -6.8113 -1.9164 -1.9164 -0.7420 -0.7420 -0.3973 -0.3973 -0.2483 -0.2483 -0.1471 -0.1471 0.0683 0.0683 2.9607 2.9607 4.2721 4.2721 4.4991 4.4991 6.9381 6.9381 7.6409 7.6409 8.7615 8.7615 9.6704 9.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3624 0.6006 ( 13127 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7761 -6.7761 -1.8349 -1.8349 -1.1338 -1.1338 -0.8443 -0.8443 -0.4960 -0.4960 -0.2828 -0.2828 -0.1471 -0.1471 3.1166 3.1166 3.7965 3.7965 4.2287 4.2287 7.5471 7.5471 8.0794 8.0794 8.9572 8.9572 9.6066 9.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3624-2.1033 ( 13147 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8755 -1.8755 -1.7743 -1.7743 -1.2442 -1.2442 -0.6666 -0.6666 -0.5098 -0.5098 -0.3667 -0.3667 3.1808 3.1808 3.4678 3.4678 3.8999 3.8999 7.4473 7.4473 8.4598 8.4598 9.1243 9.1243 9.3031 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3624-1.7170 ( 13154 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1887 -2.1887 -2.1720 -2.1720 -1.1424 -1.1424 -0.9489 -0.9489 -0.5789 -0.5789 -0.4884 -0.4884 2.8594 2.8594 3.5821 3.5821 3.8240 3.8240 6.9506 6.9506 8.6069 8.6069 8.9150 8.9150 9.3553 9.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3624-1.3307 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1910 -2.1910 -2.1714 -2.1714 -1.1469 -1.1469 -0.9423 -0.9423 -0.5806 -0.5806 -0.4809 -0.4809 2.8298 2.8298 3.5843 3.5843 3.8233 3.8233 7.1349 7.1349 8.3753 8.3753 8.9199 8.9199 9.1641 9.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3624-0.9445 ( 13126 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8731 -1.8731 -1.7763 -1.7763 -1.2392 -1.2392 -0.6620 -0.6620 -0.5217 -0.5217 -0.3626 -0.3626 3.1544 3.1544 3.4618 3.4618 3.9081 3.9081 7.8481 7.8481 8.1283 8.1283 9.0508 9.0508 9.2116 9.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7009-0.7442 ( 13155 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8739 -1.8739 -1.7764 -1.7764 -1.2382 -1.2382 -0.6673 -0.6673 -0.5146 -0.5146 -0.3663 -0.3663 3.1647 3.1647 3.4699 3.4699 3.9058 3.9058 7.5216 7.5216 8.4405 8.4405 9.1582 9.1582 9.2163 9.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7009-0.3580 ( 13118 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7615 -6.7615 -1.8255 -1.8255 -1.4083 -1.4083 -0.9625 -0.9625 -0.5288 -0.5288 -0.4123 -0.4123 -0.0785 -0.0785 3.1444 3.1444 3.6617 3.6617 4.1609 4.1609 7.5066 7.5066 8.0174 8.0174 8.7488 8.7488 9.7649 9.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7009 0.0283 ( 13127 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7761 -6.7761 -1.8349 -1.8349 -1.1338 -1.1338 -0.8443 -0.8443 -0.4960 -0.4960 -0.2828 -0.2828 -0.1471 -0.1471 3.1166 3.1166 3.7965 3.7965 4.2287 4.2287 7.5471 7.5471 8.0794 8.0794 8.9572 8.9572 9.6066 9.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7009 0.4146 ( 13126 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7613 -6.7613 -1.8295 -1.8295 -1.4029 -1.4029 -0.9790 -0.9790 -0.5120 -0.5120 -0.4132 -0.4132 -0.0755 -0.0755 3.1843 3.1843 3.6045 3.6045 4.1581 4.1581 7.4675 7.4675 8.1463 8.1463 8.9899 8.9899 9.2118 9.2118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7009-2.2893 ( 13132 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8762 -1.8762 -1.7720 -1.7720 -1.2515 -1.2515 -0.6591 -0.6591 -0.5144 -0.5144 -0.3617 -0.3617 3.1817 3.1817 3.4542 3.4542 3.8977 3.8977 7.6907 7.6907 8.2233 8.2233 8.9887 8.9887 9.2731 9.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7009-1.9031 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0000 -2.0000 -1.9541 -1.9541 -1.4388 -1.4388 -1.0096 -1.0096 -0.7532 -0.7532 -0.5202 -0.5202 3.0156 3.0156 3.3359 3.3359 3.8317 3.8317 7.6525 7.6525 8.4795 8.4795 8.9194 8.9194 9.7431 9.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7009-1.5168 ( 13156 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9851 -1.9851 -1.5504 -1.5504 -1.3090 -1.3090 -0.7078 -0.7078 -0.5963 -0.5963 2.9237 2.9237 3.2271 3.2271 3.8954 3.8954 7.6289 7.6289 8.3877 8.3877 9.0380 9.0380 9.3917 9.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7009-1.1305 ( 13161 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9986 -1.9986 -1.9557 -1.9557 -1.4418 -1.4418 -1.0125 -1.0125 -0.7479 -0.7479 -0.5147 -0.5147 2.9973 2.9973 3.3445 3.3445 3.8231 3.8231 7.7565 7.7565 8.3592 8.3592 8.8457 8.8457 9.9264 9.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6686 0.5582 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1898 -2.1898 -2.1711 -2.1711 -1.1431 -1.1431 -0.9472 -0.9472 -0.5811 -0.5811 -0.4865 -0.4865 2.8612 2.8612 3.5849 3.5849 3.8202 3.8202 6.9072 6.9072 8.6453 8.6453 8.9313 8.9313 9.2811 9.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6686 0.9445 ( 13149 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1023 -2.1023 -2.0546 -2.0546 -1.1566 -1.1566 -0.6418 -0.6418 -0.5835 -0.5835 -0.2285 -0.2285 2.9579 2.9579 3.6531 3.6531 3.8672 3.8672 6.8265 6.8265 8.3858 8.3858 8.9038 8.9038 9.2056 9.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6686 1.3307 ( 13147 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8755 -1.8755 -1.7743 -1.7743 -1.2442 -1.2442 -0.6666 -0.6666 -0.5098 -0.5098 -0.3667 -0.3667 3.1808 3.1808 3.4678 3.4678 3.8999 3.8999 7.4473 7.4473 8.4598 8.4598 9.1243 9.1243 9.3031 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6686 1.7170 ( 13132 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8762 -1.8762 -1.7720 -1.7720 -1.2515 -1.2515 -0.6591 -0.6591 -0.5144 -0.5144 -0.3617 -0.3617 3.1817 3.1817 3.4542 3.4542 3.8977 3.8977 7.6907 7.6907 8.2233 8.2233 8.9887 8.9887 9.2731 9.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6686-0.9869 ( 13148 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1014 -2.1014 -2.0550 -2.0550 -1.1677 -1.1677 -0.6440 -0.6440 -0.5686 -0.5686 -0.2239 -0.2239 2.9230 2.9230 3.6578 3.6578 3.8612 3.8612 7.2358 7.2358 7.9211 7.9211 8.6960 8.6960 9.0625 9.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6686-0.6006 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1886 -2.1886 -2.1733 -2.1733 -1.1453 -1.1453 -0.9464 -0.9464 -0.5747 -0.5747 -0.4858 -0.4858 2.8257 2.8257 3.5773 3.5773 3.8328 3.8328 7.3133 7.3133 8.1718 8.1718 8.8624 8.8624 9.1944 9.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6686-0.2144 ( 13167 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9863 -1.9863 -1.5491 -1.5491 -1.3070 -1.3070 -0.7110 -0.7110 -0.5949 -0.5949 2.9211 2.9211 3.2220 3.2220 3.8999 3.8999 7.6813 7.6813 8.6073 8.6073 8.8469 8.8469 9.1703 9.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6686 0.1719 ( 13154 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0276 -2.0276 -1.9833 -1.9833 -1.5523 -1.5523 -1.3118 -1.3118 -0.7031 -0.7031 -0.5986 -0.5986 2.9278 2.9278 3.2338 3.2338 3.8890 3.8890 7.5913 7.5913 8.1443 8.1443 9.3701 9.3701 9.6445 9.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3301 0.3721 ( 13158 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1907 -2.1907 -2.1709 -2.1709 -1.1450 -1.1450 -0.9445 -0.9445 -0.5818 -0.5818 -0.4834 -0.4834 2.8488 2.8488 3.5858 3.5858 3.8200 3.8200 6.9725 6.9725 8.5643 8.5643 8.9359 8.9359 9.2137 9.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3301 0.7584 ( 13159 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3211 -2.3211 -2.3126 -2.3126 -1.0393 -1.0393 -0.7201 -0.7201 -0.6695 -0.6695 -0.2898 -0.2898 2.7637 2.7637 3.7548 3.7548 3.8285 3.8285 6.5395 6.5395 8.2707 8.2707 8.6670 8.6670 9.0837 9.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3301 1.1447 ( 13154 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1887 -2.1887 -2.1720 -2.1720 -1.1424 -1.1424 -0.9489 -0.9489 -0.5789 -0.5789 -0.4884 -0.4884 2.8594 2.8594 3.5821 3.5821 3.8240 3.8240 6.9506 6.9506 8.6069 8.6069 8.9150 8.9150 9.3553 9.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3301 1.5309 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0000 -2.0000 -1.9541 -1.9541 -1.4388 -1.4388 -1.0096 -1.0096 -0.7532 -0.7532 -0.5202 -0.5202 3.0156 3.0156 3.3359 3.3359 3.8317 3.8317 7.6525 7.6525 8.4795 8.4795 8.9194 8.9194 9.7431 9.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3301-1.1730 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1886 -2.1886 -2.1733 -2.1733 -1.1453 -1.1453 -0.9464 -0.9464 -0.5747 -0.5747 -0.4858 -0.4858 2.8257 2.8257 3.5773 3.5773 3.8328 3.8328 7.3133 7.3133 8.1718 8.1718 8.8624 8.8624 9.1944 9.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3301-0.7867 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4131 -12.4131 -6.6879 -6.6879 -2.3243 -2.3243 -2.3103 -2.3103 -1.0487 -1.0487 -0.7229 -0.7229 -0.6514 -0.6514 -0.2857 -0.2857 2.7118 2.7118 3.7492 3.7492 3.8381 3.8381 6.9879 6.9879 7.7734 7.7734 8.5112 8.5112 9.1543 9.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3301-0.4004 ( 13148 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1906 -2.1906 -2.1722 -2.1722 -1.1478 -1.1478 -0.9421 -0.9421 -0.5780 -0.5780 -0.4805 -0.4805 2.8155 2.8155 3.5811 3.5811 3.8284 3.8284 7.3572 7.3572 8.1168 8.1168 8.8880 8.8880 9.1467 9.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3301-0.0142 ( 13161 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9986 -1.9986 -1.9557 -1.9557 -1.4418 -1.4418 -1.0125 -1.0125 -0.7479 -0.7479 -0.5147 -0.5147 2.9973 2.9973 3.3445 3.3445 3.8231 3.8231 7.7565 7.7565 8.3592 8.3592 8.8457 8.8457 9.9250 9.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9916 0.1861 ( 13143 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8729 -1.8729 -1.7772 -1.7772 -1.2362 -1.2362 -0.6654 -0.6654 -0.5195 -0.5195 -0.3646 -0.3646 3.1541 3.1541 3.4671 3.4671 3.9091 3.9091 7.6624 7.6624 8.3251 8.3251 9.1249 9.1249 9.1881 9.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9916 0.5723 ( 13146 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1038 -2.1038 -2.0550 -2.0550 -1.1522 -1.1522 -0.6422 -0.6422 -0.5804 -0.5804 -0.2279 -0.2279 2.9142 2.9142 3.6664 3.6664 3.8666 3.8666 7.0623 7.0623 8.1919 8.1919 8.6423 8.6423 9.2079 9.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9916 0.9586 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1910 -2.1910 -2.1714 -2.1714 -1.1469 -1.1469 -0.9423 -0.9423 -0.5806 -0.5806 -0.4809 -0.4809 2.8298 2.8298 3.5843 3.5843 3.8233 3.8233 7.1349 7.1349 8.3753 8.3753 8.9199 8.9199 9.1641 9.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9916 1.3449 ( 13156 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9851 -1.9851 -1.5504 -1.5504 -1.3090 -1.3090 -0.7078 -0.7078 -0.5963 -0.5963 2.9237 2.9237 3.2271 3.2271 3.8954 3.8954 7.6289 7.6289 8.3877 8.3877 9.0380 9.0380 9.3917 9.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9916-1.3590 ( 13167 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9863 -1.9863 -1.5491 -1.5491 -1.3070 -1.3070 -0.7110 -0.7110 -0.5949 -0.5949 2.9211 2.9211 3.2220 3.2220 3.8999 3.8999 7.6813 7.6813 8.6073 8.6073 8.8469 8.8469 9.1703 9.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9916-0.9728 ( 13148 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1906 -2.1906 -2.1722 -2.1722 -1.1478 -1.1478 -0.9421 -0.9421 -0.5780 -0.5780 -0.4805 -0.4805 2.8155 2.8155 3.5811 3.5811 3.8284 3.8284 7.3572 7.3572 8.1168 8.1168 8.8880 8.8880 9.1467 9.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9916-0.5865 ( 13140 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1034 -2.1034 -2.0552 -2.0552 -1.1569 -1.1569 -0.6431 -0.6431 -0.5742 -0.5742 -0.2260 -0.2260 2.9006 2.9006 3.6676 3.6676 3.8641 3.8641 7.3112 7.3112 7.8673 7.8673 8.6305 8.6305 9.1907 9.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9916-0.2002 ( 13126 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8731 -1.8731 -1.7763 -1.7763 -1.2392 -1.2392 -0.6620 -0.6620 -0.5217 -0.5217 -0.3626 -0.3626 3.1544 3.1544 3.4618 3.4618 3.9081 3.9081 7.8481 7.8481 8.1283 8.1283 9.0508 9.0508 9.2116 9.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6531-0.0000 ( 13129 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7766 -6.7766 -1.8154 -1.8154 -1.1447 -1.1447 -0.8380 -0.8380 -0.5226 -0.5226 -0.2824 -0.2824 -0.1475 -0.1475 3.1509 3.1509 3.7755 3.7755 4.2328 4.2328 7.4818 7.4818 8.1721 8.1721 9.1460 9.1460 9.4342 9.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6531 0.3863 ( 13120 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7617 -6.7617 -1.8144 -1.8144 -1.4106 -1.4106 -0.9641 -0.9641 -0.5415 -0.5415 -0.4128 -0.4128 -0.0780 -0.0780 3.1774 3.1774 3.6250 3.6250 4.1606 4.1606 7.5663 7.5663 8.0038 8.0038 8.8970 8.8970 9.4848 9.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6531 0.7725 ( 13126 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8731 -1.8731 -1.7763 -1.7763 -1.2392 -1.2392 -0.6620 -0.6620 -0.5217 -0.5217 -0.3626 -0.3626 3.1544 3.1544 3.4618 3.4618 3.9081 3.9081 7.8481 7.8481 8.1283 8.1283 9.0508 9.0508 9.2116 9.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6531 1.1588 ( 13161 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9986 -1.9986 -1.9557 -1.9557 -1.4418 -1.4418 -1.0125 -1.0125 -0.7479 -0.7479 -0.5147 -0.5147 2.9973 2.9973 3.3445 3.3445 3.8231 3.8231 7.7565 7.7565 8.3592 8.3592 8.8457 8.8457 9.9263 9.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6531-1.5451 ( 13154 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0276 -2.0276 -1.9833 -1.9833 -1.5523 -1.5523 -1.3118 -1.3118 -0.7031 -0.7031 -0.5986 -0.5986 2.9278 2.9278 3.2338 3.2338 3.8890 3.8890 7.5913 7.5913 8.1443 8.1443 9.3701 9.3701 9.6445 9.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6531-1.1588 ( 13161 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9986 -1.9986 -1.9557 -1.9557 -1.4418 -1.4418 -1.0125 -1.0125 -0.7479 -0.7479 -0.5147 -0.5147 2.9973 2.9973 3.3445 3.3445 3.8231 3.8231 7.7565 7.7565 8.3592 8.3592 8.8457 8.8457 9.9263 9.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6531-0.7725 ( 13126 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8731 -1.8731 -1.7763 -1.7763 -1.2392 -1.2392 -0.6620 -0.6620 -0.5217 -0.5217 -0.3626 -0.3626 3.1544 3.1544 3.4618 3.4618 3.9081 3.9081 7.8481 7.8481 8.1283 8.1283 9.0508 9.0508 9.2116 9.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6531-0.3863 ( 13120 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7617 -6.7617 -1.8144 -1.8144 -1.4106 -1.4106 -0.9641 -0.9641 -0.5415 -0.5415 -0.4128 -0.4128 -0.0780 -0.0780 3.1774 3.1774 3.6250 3.6250 4.1606 4.1606 7.5663 7.5663 8.0038 8.0038 8.8970 8.8970 9.4848 9.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6292-0.3721 ( 13113 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7617 -6.7617 -1.8168 -1.8168 -1.4110 -1.4110 -0.9600 -0.9600 -0.5415 -0.5415 -0.4124 -0.4124 -0.0788 -0.0788 3.1590 3.1590 3.6481 3.6481 4.1613 4.1613 7.5570 7.5570 7.9835 7.9835 8.8097 8.8097 9.6732 9.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6292 0.0142 ( 13131 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7764 -6.7764 -1.8212 -1.8212 -1.1414 -1.1414 -0.8399 -0.8399 -0.5148 -0.5148 -0.2825 -0.2825 -0.1474 -0.1474 3.1407 3.1407 3.7819 3.7819 4.2316 4.2316 7.4986 7.4986 8.1481 8.1481 9.0687 9.0687 9.5151 9.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6292 0.4004 ( 13134 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2835 -41.2835 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7616 -6.7616 -1.8197 -1.8197 -1.4072 -1.4072 -0.9721 -0.9721 -0.5290 -0.5290 -0.4132 -0.4132 -0.0766 -0.0766 3.1886 3.1886 3.6063 3.6063 4.1593 4.1593 7.5238 7.5238 8.0749 8.0749 9.0134 9.0134 9.2541 9.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6292 0.7867 ( 13136 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8745 -1.8745 -1.7741 -1.7741 -1.2456 -1.2456 -0.6594 -0.6594 -0.5196 -0.5196 -0.3614 -0.3614 3.1655 3.1655 3.4568 3.4568 3.9033 3.9033 7.8975 7.8975 8.0516 8.0516 8.9983 8.9983 9.2379 9.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6292-1.9172 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9993 -1.9993 -1.9549 -1.9549 -1.4403 -1.4403 -1.0111 -1.0111 -0.7506 -0.7506 -0.5175 -0.5175 3.0064 3.0064 3.3403 3.3403 3.8273 3.8273 7.7022 7.7022 8.4379 8.4379 8.8383 8.8383 9.8815 9.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6292-1.5309 ( 13159 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9838 -1.9838 -1.5517 -1.5517 -1.3110 -1.3110 -0.7045 -0.7045 -0.5979 -0.5979 2.9265 2.9265 3.2319 3.2319 3.8909 3.8909 7.5979 7.5979 8.2127 8.2127 9.2556 9.2556 9.5808 9.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6292-1.1447 ( 13147 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7451 -39.7451 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9983 -1.9983 -1.9561 -1.9561 -1.4424 -1.4424 -1.0131 -1.0131 -0.7468 -0.7468 -0.5136 -0.5136 2.9936 2.9936 3.3462 3.3462 3.8214 3.8214 7.7808 7.7808 8.3229 8.3229 8.8592 8.8592 10.0063 10.0066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6292-0.7584 ( 13143 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8729 -1.8729 -1.7772 -1.7772 -1.2362 -1.2362 -0.6654 -0.6654 -0.5195 -0.5195 -0.3646 -0.3646 3.1541 3.1541 3.4671 3.4671 3.9091 3.9091 7.6624 7.6624 8.3251 8.3251 9.1249 9.1249 9.1881 9.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2907-0.5582 ( 13131 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5810 -12.5810 -6.7764 -6.7764 -1.8212 -1.8212 -1.1414 -1.1414 -0.8399 -0.8399 -0.5148 -0.5148 -0.2825 -0.2825 -0.1474 -0.1474 3.1407 3.1407 3.7819 3.7819 4.2316 4.2316 7.4986 7.4986 8.1481 8.1481 9.0687 9.0687 9.5151 9.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2907-0.1719 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8115 -6.8115 -1.9096 -1.9096 -0.7541 -0.7541 -0.3921 -0.3921 -0.2520 -0.2520 -0.1469 -0.1469 0.0673 0.0673 2.9675 2.9675 4.2804 4.2804 4.4989 4.4989 6.9301 6.9301 7.6225 7.6225 8.7483 8.7483 9.6908 9.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2907 0.2144 ( 13144 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8113 -6.8113 -1.9164 -1.9164 -0.7420 -0.7420 -0.3973 -0.3973 -0.2483 -0.2483 -0.1471 -0.1471 0.0683 0.0683 2.9607 2.9607 4.2721 4.2721 4.4991 4.4991 6.9381 6.9381 7.6409 7.6409 8.7615 8.7615 9.6704 9.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2907 0.6006 ( 13127 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7761 -6.7761 -1.8349 -1.8349 -1.1338 -1.1338 -0.8443 -0.8443 -0.4960 -0.4960 -0.2828 -0.2828 -0.1471 -0.1471 3.1166 3.1166 3.7965 3.7965 4.2287 4.2287 7.5471 7.5471 8.0794 8.0794 8.9572 8.9572 9.6065 9.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2907-2.1033 ( 13147 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8755 -1.8755 -1.7743 -1.7743 -1.2442 -1.2442 -0.6666 -0.6666 -0.5098 -0.5098 -0.3667 -0.3667 3.1808 3.1808 3.4678 3.4678 3.8999 3.8999 7.4473 7.4473 8.4598 8.4598 9.1243 9.1243 9.3031 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2907-1.7170 ( 13154 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1887 -2.1887 -2.1720 -2.1720 -1.1424 -1.1424 -0.9489 -0.9489 -0.5789 -0.5789 -0.4884 -0.4884 2.8594 2.8594 3.5821 3.5821 3.8240 3.8240 6.9506 6.9506 8.6069 8.6069 8.9150 8.9150 9.3554 9.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2907-1.3307 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1910 -2.1910 -2.1714 -2.1714 -1.1469 -1.1469 -0.9423 -0.9423 -0.5806 -0.5806 -0.4809 -0.4809 2.8298 2.8298 3.5843 3.5843 3.8233 3.8233 7.1349 7.1349 8.3753 8.3753 8.9199 8.9199 9.1641 9.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2907-0.9445 ( 13126 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8731 -1.8731 -1.7763 -1.7763 -1.2392 -1.2392 -0.6620 -0.6620 -0.5217 -0.5217 -0.3626 -0.3626 3.1544 3.1544 3.4618 3.4618 3.9081 3.9081 7.8481 7.8481 8.1283 8.1283 9.0508 9.0508 9.2116 9.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0478-0.7442 ( 13134 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2835 -41.2835 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7616 -6.7616 -1.8197 -1.8197 -1.4072 -1.4072 -0.9721 -0.9721 -0.5290 -0.5290 -0.4132 -0.4132 -0.0766 -0.0766 3.1886 3.1886 3.6063 3.6063 4.1593 4.1593 7.5238 7.5238 8.0749 8.0749 9.0134 9.0134 9.2541 9.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0478-0.3580 ( 13144 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8113 -6.8113 -1.9164 -1.9164 -0.7420 -0.7420 -0.3973 -0.3973 -0.2483 -0.2483 -0.1471 -0.1471 0.0683 0.0683 2.9607 2.9607 4.2721 4.2721 4.4991 4.4991 6.9381 6.9381 7.6409 7.6409 8.7615 8.7615 9.6704 9.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0478 0.0283 ( 13144 PWs) bands (ev): -43.2757 -43.2757 -41.2849 -41.2849 -41.2844 -41.2844 -39.8871 -39.8871 -39.6761 -39.6761 -12.9942 -12.9942 -12.7013 -12.7013 -6.8313 -6.8313 -1.9832 -1.9832 -0.6567 -0.6567 -0.0710 -0.0710 0.0140 0.0140 0.0675 0.0675 0.1508 0.1508 2.8385 2.8385 4.6518 4.6518 4.6618 4.6618 6.5812 6.5812 7.1308 7.1308 8.3972 8.3972 9.9687 9.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0478 0.4146 ( 13126 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8797 -39.8797 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8110 -6.8110 -1.9323 -1.9323 -0.7209 -0.7209 -0.3842 -0.3842 -0.2527 -0.2527 -0.1473 -0.1473 0.0678 0.0678 2.9180 2.9180 4.2914 4.2914 4.4987 4.4987 7.0834 7.0834 7.5676 7.5676 8.4980 8.4980 9.8073 9.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0478-2.2893 ( 13135 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2835 -41.2835 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7612 -6.7612 -1.8350 -1.8350 -1.4043 -1.4043 -0.9695 -0.9695 -0.5115 -0.5115 -0.4124 -0.4124 -0.0774 -0.0774 3.1406 3.1406 3.6592 3.6592 4.1597 4.1597 7.4553 7.4553 8.0787 8.0787 8.7163 8.7163 9.7378 9.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0478-1.9031 ( 13139 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1012 -2.1012 -2.0547 -2.0547 -1.1631 -1.1631 -0.6425 -0.6425 -0.5787 -0.5787 -0.2269 -0.2269 2.9621 2.9621 3.6487 3.6487 3.8649 3.8649 6.8675 6.8675 8.3156 8.3156 8.8195 8.8195 9.2845 9.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0478-1.5168 ( 13142 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3228 -2.3228 -2.3114 -2.3114 -1.0441 -1.0441 -0.7215 -0.7215 -0.6604 -0.6604 -0.2878 -0.2878 2.7376 2.7376 3.7520 3.7520 3.8331 3.8331 6.7232 6.7232 8.0714 8.0714 8.5486 8.5486 9.1795 9.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0478-1.1305 ( 13140 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1034 -2.1034 -2.0552 -2.0552 -1.1569 -1.1569 -0.6431 -0.6431 -0.5742 -0.5742 -0.2260 -0.2260 2.9006 2.9006 3.6676 3.6676 3.8641 3.8641 7.3112 7.3112 7.8673 7.8673 8.6305 8.6305 9.1907 9.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3864-0.9303 ( 13136 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8745 -1.8745 -1.7741 -1.7741 -1.2456 -1.2456 -0.6594 -0.6594 -0.5196 -0.5196 -0.3614 -0.3614 3.1655 3.1655 3.4568 3.4568 3.9033 3.9033 7.8975 7.8975 8.0516 8.0516 8.9983 8.9983 9.2379 9.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3864-0.5440 ( 13127 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7761 -6.7761 -1.8349 -1.8349 -1.1338 -1.1338 -0.8443 -0.8443 -0.4960 -0.4960 -0.2828 -0.2828 -0.1471 -0.1471 3.1166 3.1166 3.7965 3.7965 4.2287 4.2287 7.5471 7.5471 8.0794 8.0794 8.9572 8.9572 9.6066 9.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3864-0.1578 ( 13126 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8797 -39.8797 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8110 -6.8110 -1.9323 -1.9323 -0.7209 -0.7209 -0.3842 -0.3842 -0.2527 -0.2527 -0.1473 -0.1473 0.0678 0.0678 2.9180 2.9180 4.2914 4.2914 4.4987 4.4987 7.0834 7.0834 7.5676 7.5676 8.4980 8.4980 9.8073 9.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3864 0.2285 ( 13129 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8109 -6.8109 -1.9386 -1.9386 -0.7090 -0.7090 -0.3901 -0.3901 -0.2483 -0.2483 -0.1474 -0.1474 0.0688 0.0688 2.9110 2.9110 4.2835 4.2835 4.4989 4.4989 7.0869 7.0869 7.5948 7.5948 8.4970 8.4970 9.8276 9.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3864-2.4754 ( 13126 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7758 -6.7758 -1.8480 -1.8480 -1.1266 -1.1266 -0.8485 -0.8485 -0.4772 -0.4772 -0.2833 -0.2833 -0.1468 -0.1468 3.0933 3.0933 3.8102 3.8102 4.2258 4.2258 7.6164 7.6164 7.9863 7.9863 8.8845 8.8845 9.6227 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3864-2.0891 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8769 -1.8769 -1.7722 -1.7722 -1.2505 -1.2505 -0.6640 -0.6640 -0.5078 -0.5078 -0.3655 -0.3655 3.1931 3.1931 3.4617 3.4617 3.8951 3.8951 7.4511 7.4511 8.4183 8.4183 9.0787 9.0787 9.3435 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3864-1.7029 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1882 -2.1882 -2.1730 -2.1730 -1.1433 -1.1433 -0.9486 -0.9486 -0.5762 -0.5762 -0.4882 -0.4882 2.8446 2.8446 3.5790 3.5790 3.8293 3.8293 7.0960 7.0960 8.4355 8.4355 8.8872 8.8872 9.2856 9.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3864-1.3166 ( 13148 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1906 -2.1906 -2.1722 -2.1722 -1.1478 -1.1478 -0.9421 -0.9421 -0.5780 -0.5780 -0.4805 -0.4805 2.8155 2.8155 3.5811 3.5811 3.8284 3.8284 7.3572 7.3572 8.1168 8.1168 8.8880 8.8880 9.1467 9.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9832 0.3721 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9993 -1.9993 -1.9549 -1.9549 -1.4403 -1.4403 -1.0111 -1.0111 -0.7506 -0.7506 -0.5175 -0.5175 3.0064 3.0064 3.3403 3.3403 3.8273 3.8273 7.7022 7.7022 8.4379 8.4379 8.8383 8.8383 9.8815 9.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9832 0.7584 ( 13147 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8755 -1.8755 -1.7743 -1.7743 -1.2442 -1.2442 -0.6666 -0.6666 -0.5098 -0.5098 -0.3667 -0.3667 3.1808 3.1808 3.4678 3.4678 3.8999 3.8999 7.4473 7.4473 8.4598 8.4598 9.1243 9.1243 9.3031 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9832 1.1447 ( 13135 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2835 -41.2835 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7612 -6.7612 -1.8350 -1.8350 -1.4043 -1.4043 -0.9695 -0.9695 -0.5115 -0.5115 -0.4124 -0.4124 -0.0774 -0.0774 3.1406 3.1406 3.6592 3.6592 4.1597 4.1597 7.4553 7.4553 8.0787 8.0787 8.7163 8.7163 9.7378 9.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9832 1.5309 ( 13126 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7758 -6.7758 -1.8480 -1.8480 -1.1266 -1.1266 -0.8485 -0.8485 -0.4772 -0.4772 -0.2833 -0.2833 -0.1468 -0.1468 3.0933 3.0933 3.8102 3.8102 4.2258 4.2258 7.6164 7.6164 7.9863 7.9863 8.8845 8.8845 9.6228 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9832-1.1730 ( 13122 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7611 -6.7611 -1.8378 -1.8378 -1.4005 -1.4005 -0.9808 -0.9808 -0.5002 -0.5002 -0.4129 -0.4129 -0.0753 -0.0753 3.1675 3.1675 3.6202 3.6202 4.1577 4.1577 7.4304 7.4304 8.1744 8.1744 8.8204 8.8204 9.4017 9.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9832-0.7867 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8771 -1.8771 -1.7712 -1.7712 -1.2535 -1.2535 -0.6610 -0.6610 -0.5096 -0.5096 -0.3634 -0.3634 3.1936 3.1936 3.4559 3.4559 3.8943 3.8943 7.5349 7.5349 8.3427 8.3427 9.0256 9.0256 9.3182 9.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9832-0.4004 ( 13166 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0003 -2.0003 -1.9537 -1.9537 -1.4382 -1.4382 -1.0090 -1.0090 -0.7543 -0.7543 -0.5214 -0.5214 3.0194 3.0194 3.3341 3.3341 3.8336 3.8336 7.6331 7.6331 8.4809 8.4809 9.0088 9.0088 9.6068 9.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9832-0.0142 ( 13167 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9863 -1.9863 -1.5491 -1.5491 -1.3070 -1.3070 -0.7110 -0.7110 -0.5949 -0.5949 2.9211 2.9211 3.2220 3.2220 3.8999 3.8999 7.6813 7.6813 8.6073 8.6073 8.8469 8.8469 9.1703 9.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6447 0.1861 ( 13159 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9838 -1.9838 -1.5517 -1.5517 -1.3110 -1.3110 -0.7045 -0.7045 -0.5979 -0.5979 2.9265 2.9265 3.2319 3.2319 3.8909 3.8909 7.5979 7.5979 8.2127 8.2127 9.2556 9.2556 9.5808 9.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6447 0.5723 ( 13154 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1887 -2.1887 -2.1720 -2.1720 -1.1424 -1.1424 -0.9489 -0.9489 -0.5789 -0.5789 -0.4884 -0.4884 2.8594 2.8594 3.5821 3.5821 3.8240 3.8240 6.9506 6.9506 8.6069 8.6069 8.9150 8.9150 9.3553 9.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6447 0.9586 ( 13139 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1012 -2.1012 -2.0547 -2.0547 -1.1631 -1.1631 -0.6425 -0.6425 -0.5787 -0.5787 -0.2269 -0.2269 2.9621 2.9621 3.6487 3.6487 3.8649 3.8649 6.8675 6.8675 8.3156 8.3156 8.8195 8.8195 9.2845 9.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6447 1.3449 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8769 -1.8769 -1.7722 -1.7722 -1.2505 -1.2505 -0.6640 -0.6640 -0.5078 -0.5078 -0.3655 -0.3655 3.1931 3.1931 3.4617 3.4617 3.8951 3.8951 7.4511 7.4511 8.4183 8.4183 9.0787 9.0787 9.3435 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6447-1.3590 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8771 -1.8771 -1.7712 -1.7712 -1.2535 -1.2535 -0.6610 -0.6610 -0.5096 -0.5096 -0.3634 -0.3634 3.1936 3.1936 3.4559 3.4559 3.8943 3.8943 7.5349 7.5349 8.3427 8.3427 9.0256 9.0256 9.3182 9.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6447-0.9728 ( 13141 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7097 -6.7097 -2.1008 -2.1008 -2.0548 -2.0548 -1.1676 -1.1676 -0.6435 -0.6435 -0.5725 -0.5725 -0.2250 -0.2250 2.9473 2.9473 3.6510 3.6510 3.8624 3.8624 7.0095 7.0095 8.1654 8.1654 8.7461 8.7461 9.1269 9.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6447-0.5865 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1882 -2.1882 -2.1730 -2.1730 -1.1433 -1.1433 -0.9486 -0.9486 -0.5762 -0.5762 -0.4882 -0.4882 2.8446 2.8446 3.5790 3.5790 3.8293 3.8293 7.0960 7.0960 8.4355 8.4355 8.8872 8.8872 9.2856 9.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6447-0.2002 ( 13156 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9851 -1.9851 -1.5504 -1.5504 -1.3090 -1.3090 -0.7078 -0.7078 -0.5963 -0.5963 2.9237 2.9237 3.2271 3.2271 3.8954 3.8954 7.6289 7.6289 8.3877 8.3877 9.0380 9.0380 9.3917 9.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3062-0.0000 ( 13147 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7451 -39.7451 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9983 -1.9983 -1.9561 -1.9561 -1.4424 -1.4424 -1.0131 -1.0131 -0.7468 -0.7468 -0.5136 -0.5136 2.9936 2.9936 3.3462 3.3462 3.8214 3.8214 7.7808 7.7808 8.3229 8.3229 8.8591 8.8592 9.9856 10.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3062 0.3863 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1910 -2.1910 -2.1714 -2.1714 -1.1469 -1.1469 -0.9423 -0.9423 -0.5806 -0.5806 -0.4809 -0.4809 2.8298 2.8298 3.5843 3.5843 3.8233 3.8233 7.1349 7.1349 8.3753 8.3753 8.9199 8.9199 9.1641 9.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3062 0.7725 ( 13142 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3228 -2.3228 -2.3114 -2.3114 -1.0441 -1.0441 -0.7215 -0.7215 -0.6604 -0.6604 -0.2878 -0.2878 2.7376 2.7376 3.7520 3.7520 3.8331 3.8331 6.7232 6.7232 8.0714 8.0714 8.5486 8.5486 9.1795 9.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3062 1.1588 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1882 -2.1882 -2.1730 -2.1730 -1.1433 -1.1433 -0.9486 -0.9486 -0.5762 -0.5762 -0.4882 -0.4882 2.8446 2.8446 3.5790 3.5790 3.8293 3.8293 7.0960 7.0960 8.4355 8.4355 8.8872 8.8872 9.2856 9.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3062-1.5451 ( 13166 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0003 -2.0003 -1.9537 -1.9537 -1.4382 -1.4382 -1.0090 -1.0090 -0.7543 -0.7543 -0.5214 -0.5214 3.0194 3.0194 3.3341 3.3341 3.8336 3.8336 7.6331 7.6331 8.4809 8.4809 9.0088 9.0088 9.6068 9.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3062-1.1588 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1882 -2.1882 -2.1730 -2.1730 -1.1433 -1.1433 -0.9486 -0.9486 -0.5762 -0.5762 -0.4882 -0.4882 2.8446 2.8446 3.5790 3.5790 3.8293 3.8293 7.0960 7.0960 8.4355 8.4355 8.8872 8.8872 9.2856 9.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3062-0.7725 ( 13142 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3228 -2.3228 -2.3114 -2.3114 -1.0441 -1.0441 -0.7215 -0.7215 -0.6604 -0.6604 -0.2878 -0.2878 2.7376 2.7376 3.7520 3.7520 3.8331 3.8331 6.7232 6.7232 8.0714 8.0714 8.5486 8.5486 9.1795 9.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3062-0.3863 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1910 -2.1910 -2.1714 -2.1714 -1.1469 -1.1469 -0.9423 -0.9423 -0.5806 -0.5806 -0.4809 -0.4809 2.8298 2.8298 3.5843 3.5843 3.8233 3.8233 7.1349 7.1349 8.3753 8.3753 8.9199 8.9199 9.1641 9.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9677-0.1861 ( 13143 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8729 -1.8729 -1.7772 -1.7772 -1.2362 -1.2362 -0.6654 -0.6654 -0.5195 -0.5195 -0.3646 -0.3646 3.1541 3.1541 3.4671 3.4671 3.9091 3.9091 7.6624 7.6624 8.3251 8.3251 9.1249 9.1249 9.1881 9.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9677 0.2002 ( 13126 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7253 -6.7253 -1.8731 -1.8731 -1.7763 -1.7763 -1.2392 -1.2392 -0.6620 -0.6620 -0.5217 -0.5217 -0.3626 -0.3626 3.1544 3.1544 3.4618 3.4618 3.9081 3.9081 7.8481 7.8481 8.1283 8.1283 9.0508 9.0508 9.2116 9.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9677 0.5865 ( 13140 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1034 -2.1034 -2.0552 -2.0552 -1.1569 -1.1569 -0.6431 -0.6431 -0.5742 -0.5742 -0.2260 -0.2260 2.9006 2.9006 3.6676 3.6676 3.8641 3.8641 7.3112 7.3112 7.8673 7.8673 8.6305 8.6305 9.1907 9.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9677 0.9728 ( 13148 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1906 -2.1906 -2.1722 -2.1722 -1.1478 -1.1478 -0.9421 -0.9421 -0.5780 -0.5780 -0.4805 -0.4805 2.8155 2.8155 3.5811 3.5811 3.8284 3.8284 7.3572 7.3572 8.1168 8.1168 8.8880 8.8880 9.1467 9.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9677-1.7312 ( 13167 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9863 -1.9863 -1.5491 -1.5491 -1.3070 -1.3070 -0.7110 -0.7110 -0.5949 -0.5949 2.9211 2.9211 3.2220 3.2220 3.8999 3.8999 7.6813 7.6813 8.6073 8.6073 8.8469 8.8469 9.1703 9.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9677-1.3449 ( 13156 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9851 -1.9851 -1.5504 -1.5504 -1.3090 -1.3090 -0.7078 -0.7078 -0.5963 -0.5963 2.9237 2.9237 3.2271 3.2271 3.8954 3.8954 7.6289 7.6289 8.3877 8.3877 9.0380 9.0380 9.3917 9.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9677-0.9586 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1910 -2.1910 -2.1714 -2.1714 -1.1469 -1.1469 -0.9423 -0.9423 -0.5806 -0.5806 -0.4809 -0.4809 2.8298 2.8298 3.5843 3.5843 3.8233 3.8233 7.1349 7.1349 8.3753 8.3753 8.9199 8.9199 9.1641 9.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9677-0.5723 ( 13146 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1038 -2.1038 -2.0550 -2.0550 -1.1522 -1.1522 -0.6422 -0.6422 -0.5804 -0.5804 -0.2279 -0.2279 2.9142 2.9142 3.6664 3.6664 3.8666 3.8666 7.0623 7.0623 8.1919 8.1919 8.6423 8.6423 9.2079 9.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9438-0.5582 ( 13153 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7099 -6.7099 -2.1034 -2.1034 -2.0547 -2.0547 -1.1521 -1.1521 -0.6417 -0.6417 -0.5843 -0.5843 -0.2289 -0.2289 2.9377 2.9377 3.6608 3.6608 3.8679 3.8679 6.8936 6.8936 8.3782 8.3782 8.7854 8.7854 9.1460 9.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9438-0.1719 ( 13155 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8739 -1.8739 -1.7764 -1.7764 -1.2382 -1.2382 -0.6673 -0.6673 -0.5146 -0.5146 -0.3663 -0.3663 3.1647 3.1647 3.4699 3.4699 3.9058 3.9058 7.5216 7.5216 8.4405 8.4405 9.1582 9.1582 9.2163 9.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9438 0.2144 ( 13136 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8745 -1.8745 -1.7741 -1.7741 -1.2456 -1.2456 -0.6594 -0.6594 -0.5196 -0.5196 -0.3614 -0.3614 3.1655 3.1655 3.4568 3.4568 3.9033 3.9033 7.8975 7.8975 8.0516 8.0516 8.9983 8.9983 9.2379 9.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9438 0.6006 ( 13142 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1024 -2.1024 -2.0552 -2.0552 -1.1633 -1.1633 -0.6439 -0.6439 -0.5693 -0.5693 -0.2244 -0.2244 2.9040 2.9040 3.6643 3.6643 3.8619 3.8619 7.5106 7.5106 7.6358 7.6358 8.6559 8.6559 9.1111 9.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9438-2.1033 ( 13139 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1896 -2.1896 -2.1730 -2.1730 -1.1471 -1.1471 -0.9438 -0.9438 -0.5754 -0.5754 -0.4826 -0.4826 2.8138 2.8138 3.5782 3.5782 3.8324 3.8324 7.4862 7.4862 7.9735 7.9735 8.8625 8.8625 9.1553 9.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9438-1.7170 ( 13169 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9868 -1.9868 -1.5486 -1.5486 -1.3062 -1.3062 -0.7123 -0.7123 -0.5943 -0.5943 2.9201 2.9201 3.2198 3.2198 3.9018 3.9018 7.7107 7.7107 8.7345 8.7345 8.7891 8.7891 9.0281 9.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9438-1.3307 ( 13159 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9838 -1.9838 -1.5517 -1.5517 -1.3110 -1.3110 -0.7045 -0.7045 -0.5979 -0.5979 2.9265 2.9265 3.2319 3.2319 3.8909 3.8909 7.5979 7.5979 8.2127 8.2127 9.2556 9.2556 9.5808 9.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9438-0.9445 ( 13158 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1907 -2.1907 -2.1709 -2.1709 -1.1450 -1.1450 -0.9445 -0.9445 -0.5818 -0.5818 -0.4834 -0.4834 2.8488 2.8488 3.5858 3.5858 3.8200 3.8200 6.9725 6.9725 8.5643 8.5643 8.9359 8.9359 9.2137 9.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6052-0.7442 ( 13155 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8739 -1.8739 -1.7764 -1.7764 -1.2382 -1.2382 -0.6673 -0.6673 -0.5146 -0.5146 -0.3663 -0.3663 3.1647 3.1647 3.4699 3.4699 3.9058 3.9058 7.5216 7.5216 8.4405 8.4405 9.1582 9.1582 9.2163 9.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6052-0.3580 ( 13118 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7615 -6.7615 -1.8255 -1.8255 -1.4083 -1.4083 -0.9625 -0.9625 -0.5288 -0.5288 -0.4123 -0.4123 -0.0785 -0.0785 3.1444 3.1444 3.6617 3.6617 4.1609 4.1609 7.5066 7.5066 8.0174 8.0174 8.7488 8.7488 9.7649 9.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6052 0.0283 ( 13127 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7761 -6.7761 -1.8349 -1.8349 -1.1338 -1.1338 -0.8443 -0.8443 -0.4960 -0.4960 -0.2828 -0.2828 -0.1471 -0.1471 3.1166 3.1166 3.7965 3.7965 4.2287 4.2287 7.5471 7.5471 8.0794 8.0794 8.9572 8.9572 9.6066 9.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6052 0.4146 ( 13126 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7613 -6.7613 -1.8295 -1.8295 -1.4029 -1.4029 -0.9790 -0.9790 -0.5120 -0.5120 -0.4132 -0.4132 -0.0755 -0.0755 3.1843 3.1843 3.6045 3.6045 4.1581 4.1581 7.4675 7.4675 8.1463 8.1463 8.9899 8.9899 9.2118 9.2118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6052-2.2893 ( 13132 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8762 -1.8762 -1.7720 -1.7720 -1.2515 -1.2515 -0.6591 -0.6591 -0.5144 -0.5144 -0.3617 -0.3617 3.1817 3.1817 3.4542 3.4542 3.8977 3.8977 7.6907 7.6907 8.2233 8.2233 8.9886 8.9887 9.2731 9.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6052-1.9031 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0000 -2.0000 -1.9541 -1.9541 -1.4388 -1.4388 -1.0096 -1.0096 -0.7532 -0.7532 -0.5202 -0.5202 3.0156 3.0156 3.3359 3.3359 3.8317 3.8317 7.6525 7.6525 8.4795 8.4795 8.9194 8.9194 9.7431 9.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6052-1.5168 ( 13156 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9851 -1.9851 -1.5504 -1.5504 -1.3090 -1.3090 -0.7078 -0.7078 -0.5963 -0.5963 2.9237 2.9237 3.2271 3.2271 3.8954 3.8954 7.6289 7.6289 8.3877 8.3877 9.0380 9.0380 9.3917 9.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6052-1.1305 ( 13161 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9986 -1.9986 -1.9557 -1.9557 -1.4418 -1.4418 -1.0125 -1.0125 -0.7479 -0.7479 -0.5147 -0.5147 2.9973 2.9973 3.3445 3.3445 3.8231 3.8231 7.7565 7.7565 8.3592 8.3592 8.8457 8.8457 9.9250 9.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2667-0.9303 ( 13136 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7252 -6.7252 -1.8745 -1.8745 -1.7741 -1.7741 -1.2456 -1.2456 -0.6594 -0.6594 -0.5196 -0.5196 -0.3614 -0.3614 3.1655 3.1655 3.4568 3.4568 3.9033 3.9033 7.8975 7.8975 8.0516 8.0516 8.9983 8.9983 9.2379 9.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2667-0.5440 ( 13127 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7761 -6.7761 -1.8349 -1.8349 -1.1338 -1.1338 -0.8443 -0.8443 -0.4960 -0.4960 -0.2828 -0.2828 -0.1471 -0.1471 3.1166 3.1166 3.7965 3.7965 4.2287 4.2287 7.5471 7.5471 8.0794 8.0794 8.9572 8.9572 9.6066 9.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2667-0.1578 ( 13126 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8797 -39.8797 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8110 -6.8110 -1.9323 -1.9323 -0.7209 -0.7209 -0.3842 -0.3842 -0.2527 -0.2527 -0.1473 -0.1473 0.0678 0.0678 2.9180 2.9180 4.2914 4.2914 4.4987 4.4987 7.0834 7.0834 7.5676 7.5676 8.4980 8.4980 9.8073 9.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2667 0.2285 ( 13129 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8109 -6.8109 -1.9386 -1.9386 -0.7090 -0.7090 -0.3901 -0.3901 -0.2483 -0.2483 -0.1474 -0.1474 0.0688 0.0688 2.9110 2.9110 4.2835 4.2835 4.4989 4.4989 7.0869 7.0869 7.5948 7.5948 8.4970 8.4970 9.8275 9.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2667-2.4754 ( 13126 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7758 -6.7758 -1.8480 -1.8480 -1.1266 -1.1266 -0.8485 -0.8485 -0.4772 -0.4772 -0.2833 -0.2833 -0.1468 -0.1468 3.0933 3.0933 3.8102 3.8102 4.2258 4.2258 7.6164 7.6164 7.9863 7.9863 8.8845 8.8845 9.6228 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2667-2.0891 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8769 -1.8769 -1.7722 -1.7722 -1.2505 -1.2505 -0.6640 -0.6640 -0.5078 -0.5078 -0.3655 -0.3655 3.1931 3.1931 3.4617 3.4617 3.8951 3.8951 7.4511 7.4511 8.4183 8.4183 9.0787 9.0787 9.3435 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2667-1.7029 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1882 -2.1882 -2.1730 -2.1730 -1.1433 -1.1433 -0.9486 -0.9486 -0.5762 -0.5762 -0.4882 -0.4882 2.8446 2.8446 3.5790 3.5790 3.8293 3.8293 7.0960 7.0960 8.4355 8.4355 8.8872 8.8872 9.2856 9.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2667-1.3166 ( 13148 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1906 -2.1906 -2.1722 -2.1722 -1.1478 -1.1478 -0.9421 -0.9421 -0.5780 -0.5780 -0.4805 -0.4805 2.8155 2.8155 3.5811 3.5811 3.8284 3.8284 7.3572 7.3572 8.1168 8.1168 8.8880 8.8880 9.1467 9.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-1.1164 ( 13142 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1024 -2.1024 -2.0552 -2.0552 -1.1633 -1.1633 -0.6439 -0.6439 -0.5693 -0.5693 -0.2244 -0.2244 2.9040 2.9040 3.6643 3.6643 3.8619 3.8619 7.5106 7.5106 7.6358 7.6358 8.6559 8.6559 9.1111 9.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-0.7301 ( 13126 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7613 -6.7613 -1.8295 -1.8295 -1.4029 -1.4029 -0.9790 -0.9790 -0.5120 -0.5120 -0.4132 -0.4132 -0.0755 -0.0755 3.1843 3.1843 3.6045 3.6045 4.1581 4.1581 7.4675 7.4675 8.1463 8.1463 8.9899 8.9899 9.2118 9.2118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-0.3438 ( 13129 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8109 -6.8109 -1.9386 -1.9386 -0.7090 -0.7090 -0.3901 -0.3901 -0.2483 -0.2483 -0.1474 -0.1474 0.0688 0.0688 2.9110 2.9110 4.2835 4.2835 4.4989 4.4989 7.0869 7.0869 7.5948 7.5948 8.4970 8.4970 9.8275 9.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718 0.0425 ( 13138 PWs) bands (ev): -43.2756 -43.2756 -41.2849 -41.2849 -41.2844 -41.2844 -39.8871 -39.8871 -39.6761 -39.6761 -12.9942 -12.9942 -12.7012 -12.7012 -6.8308 -6.8308 -2.0072 -2.0072 -0.6100 -0.6100 -0.0712 -0.0712 0.0138 0.0138 0.0681 0.0681 0.1510 0.1510 2.7781 2.7781 4.6521 4.6521 4.6620 4.6620 6.7874 6.7874 7.0843 7.0843 8.1540 8.1540 10.1012 10.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-2.6615 ( 13131 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8106 -6.8106 -1.9494 -1.9494 -0.6954 -0.6954 -0.3795 -0.3795 -0.2518 -0.2518 -0.1476 -0.1476 0.0685 0.0685 2.8815 2.8815 4.2963 4.2963 4.4986 4.4986 7.2604 7.2604 7.4757 7.4757 8.3433 8.3433 9.8281 9.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-2.2752 ( 13117 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7610 -6.7610 -1.8401 -1.8401 -1.4011 -1.4011 -0.9769 -0.9769 -0.4999 -0.4999 -0.4126 -0.4126 -0.0761 -0.0761 3.1496 3.1496 3.6426 3.6426 4.1584 4.1584 7.4265 7.4265 8.1434 8.1434 8.7299 8.7299 9.5977 9.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-1.8889 ( 13141 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7097 -6.7097 -2.1008 -2.1008 -2.0548 -2.0548 -1.1676 -1.1676 -0.6435 -0.6435 -0.5725 -0.5725 -0.2250 -0.2250 2.9473 2.9473 3.6510 3.6510 3.8624 3.8624 7.0095 7.0095 8.1654 8.1654 8.7461 8.7461 9.1269 9.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-1.5026 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4131 -12.4131 -6.6879 -6.6879 -2.3243 -2.3243 -2.3103 -2.3103 -1.0487 -1.0487 -0.7229 -0.7229 -0.6514 -0.6514 -0.2857 -0.2857 2.7118 2.7118 3.7492 3.7492 3.8381 3.8381 6.9879 6.9879 7.7734 7.7734 8.5112 8.5112 9.1543 9.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2978 0.1861 ( 13139 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1896 -2.1896 -2.1730 -2.1730 -1.1471 -1.1471 -0.9438 -0.9438 -0.5754 -0.5754 -0.4826 -0.4826 2.8138 2.8138 3.5782 3.5782 3.8324 3.8324 7.4862 7.4862 7.9735 7.9735 8.8625 8.8625 9.1552 9.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2978 0.5723 ( 13132 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8762 -1.8762 -1.7720 -1.7720 -1.2515 -1.2515 -0.6591 -0.6591 -0.5144 -0.5144 -0.3617 -0.3617 3.1817 3.1817 3.4542 3.4542 3.8977 3.8977 7.6907 7.6907 8.2233 8.2233 8.9886 8.9886 9.2731 9.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2978 0.9586 ( 13126 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7758 -6.7758 -1.8480 -1.8480 -1.1266 -1.1266 -0.8485 -0.8485 -0.4772 -0.4772 -0.2833 -0.2833 -0.1468 -0.1468 3.0933 3.0933 3.8102 3.8102 4.2258 4.2258 7.6164 7.6164 7.9863 7.9863 8.8845 8.8845 9.6227 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2978 1.3449 ( 13131 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8106 -6.8106 -1.9494 -1.9494 -0.6954 -0.6954 -0.3795 -0.3795 -0.2518 -0.2518 -0.1476 -0.1476 0.0685 0.0685 2.8815 2.8815 4.2963 4.2963 4.4986 4.4986 7.2604 7.2604 7.4757 7.4757 8.3433 8.3433 9.8281 9.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2978-1.3590 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8106 -6.8106 -1.9519 -1.9519 -0.6905 -0.6905 -0.3821 -0.3821 -0.2498 -0.2498 -0.1476 -0.1476 0.0689 0.0689 2.8785 2.8785 4.2931 4.2931 4.4987 4.4987 7.2540 7.2540 7.4969 7.4969 8.3395 8.3395 9.8398 9.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2978-0.9728 ( 13122 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7757 -6.7757 -1.8533 -1.8533 -1.1238 -1.1238 -0.8502 -0.8502 -0.4694 -0.4694 -0.2836 -0.2836 -0.1466 -0.1466 3.0839 3.0839 3.8156 3.8156 4.2246 4.2246 7.6595 7.6595 7.9323 7.9323 8.8606 8.8606 9.6219 9.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2978-0.5865 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8771 -1.8771 -1.7712 -1.7712 -1.2535 -1.2535 -0.6610 -0.6610 -0.5096 -0.5096 -0.3634 -0.3634 3.1936 3.1936 3.4559 3.4559 3.8943 3.8943 7.5349 7.5349 8.3427 8.3427 9.0256 9.0256 9.3182 9.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2978-0.2002 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1886 -2.1886 -2.1733 -2.1733 -1.1453 -1.1453 -0.9464 -0.9464 -0.5747 -0.5747 -0.4858 -0.4858 2.8257 2.8257 3.5773 3.5773 3.8328 3.8328 7.3133 7.3133 8.1718 8.1718 8.8624 8.8624 9.1944 9.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9593-0.0000 ( 13169 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9868 -1.9868 -1.5486 -1.5486 -1.3062 -1.3062 -0.7123 -0.7123 -0.5943 -0.5943 2.9201 2.9201 3.2198 3.2198 3.9018 3.9018 7.7107 7.7107 8.7345 8.7345 8.7891 8.7891 9.0281 9.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9593 0.3863 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0000 -2.0000 -1.9541 -1.9541 -1.4388 -1.4388 -1.0096 -1.0096 -0.7532 -0.7532 -0.5202 -0.5202 3.0156 3.0156 3.3359 3.3359 3.8317 3.8317 7.6525 7.6525 8.4795 8.4795 8.9194 8.9194 9.7431 9.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9593 0.7725 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8769 -1.8769 -1.7722 -1.7722 -1.2505 -1.2505 -0.6640 -0.6640 -0.5078 -0.5078 -0.3655 -0.3655 3.1931 3.1931 3.4617 3.4617 3.8951 3.8951 7.4511 7.4511 8.4183 8.4183 9.0787 9.0787 9.3435 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9593 1.1588 ( 13117 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7610 -6.7610 -1.8401 -1.8401 -1.4011 -1.4011 -0.9769 -0.9769 -0.4999 -0.4999 -0.4126 -0.4126 -0.0761 -0.0761 3.1496 3.1496 3.6426 3.6426 4.1584 4.1584 7.4265 7.4265 8.1434 8.1434 8.7299 8.7299 9.5977 9.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9593-1.5451 ( 13122 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7757 -6.7757 -1.8533 -1.8533 -1.1238 -1.1238 -0.8502 -0.8502 -0.4694 -0.4694 -0.2836 -0.2836 -0.1466 -0.1466 3.0839 3.0839 3.8156 3.8156 4.2246 4.2246 7.6595 7.6595 7.9323 7.9323 8.8606 8.8606 9.6219 9.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9593-1.1588 ( 13117 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7610 -6.7610 -1.8401 -1.8401 -1.4011 -1.4011 -0.9769 -0.9769 -0.4999 -0.4999 -0.4126 -0.4126 -0.0761 -0.0761 3.1496 3.1496 3.6426 3.6426 4.1584 4.1584 7.4265 7.4265 8.1434 8.1434 8.7299 8.7299 9.5977 9.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9593-0.7725 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8769 -1.8769 -1.7722 -1.7722 -1.2505 -1.2505 -0.6640 -0.6640 -0.5078 -0.5078 -0.3655 -0.3655 3.1931 3.1931 3.4617 3.4617 3.8951 3.8951 7.4511 7.4511 8.4183 8.4183 9.0787 9.0787 9.3435 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9593-0.3863 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0000 -2.0000 -1.9541 -1.9541 -1.4388 -1.4388 -1.0096 -1.0096 -0.7532 -0.7532 -0.5202 -0.5202 3.0156 3.0156 3.3359 3.3359 3.8317 3.8317 7.6525 7.6525 8.4795 8.4795 8.9194 8.9194 9.7431 9.7431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6208-0.1861 ( 13159 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9838 -1.9838 -1.5517 -1.5517 -1.3110 -1.3110 -0.7045 -0.7045 -0.5979 -0.5979 2.9265 2.9265 3.2319 3.2319 3.8909 3.8909 7.5979 7.5979 8.2127 8.2127 9.2556 9.2556 9.5808 9.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6208 0.2002 ( 13156 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0277 -2.0277 -1.9851 -1.9851 -1.5504 -1.5504 -1.3090 -1.3090 -0.7078 -0.7078 -0.5963 -0.5963 2.9237 2.9237 3.2271 3.2271 3.8954 3.8954 7.6289 7.6289 8.3877 8.3877 9.0380 9.0380 9.3917 9.3917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6208 0.5865 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1882 -2.1882 -2.1730 -2.1730 -1.1433 -1.1433 -0.9486 -0.9486 -0.5762 -0.5762 -0.4882 -0.4882 2.8446 2.8446 3.5790 3.5790 3.8293 3.8293 7.0960 7.0960 8.4355 8.4355 8.8872 8.8872 9.2856 9.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6208 0.9728 ( 13141 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7097 -6.7097 -2.1008 -2.1008 -2.0548 -2.0548 -1.1676 -1.1676 -0.6435 -0.6435 -0.5725 -0.5725 -0.2250 -0.2250 2.9473 2.9473 3.6510 3.6510 3.8624 3.8624 7.0095 7.0095 8.1654 8.1654 8.7461 8.7461 9.1269 9.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6208-1.7312 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8771 -1.8771 -1.7712 -1.7712 -1.2535 -1.2535 -0.6610 -0.6610 -0.5096 -0.5096 -0.3634 -0.3634 3.1936 3.1936 3.4559 3.4559 3.8943 3.8943 7.5349 7.5349 8.3427 8.3427 9.0256 9.0256 9.3182 9.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6208-1.3449 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8769 -1.8769 -1.7722 -1.7722 -1.2505 -1.2505 -0.6640 -0.6640 -0.5078 -0.5078 -0.3655 -0.3655 3.1931 3.1931 3.4617 3.4617 3.8951 3.8951 7.4511 7.4511 8.4183 8.4183 9.0787 9.0787 9.3435 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6208-0.9586 ( 13139 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1012 -2.1012 -2.0547 -2.0547 -1.1631 -1.1631 -0.6425 -0.6425 -0.5787 -0.5787 -0.2269 -0.2269 2.9621 2.9621 3.6487 3.6487 3.8649 3.8649 6.8675 6.8675 8.3156 8.3156 8.8195 8.8195 9.2845 9.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6208-0.5723 ( 13154 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1887 -2.1887 -2.1720 -2.1720 -1.1424 -1.1424 -0.9489 -0.9489 -0.5789 -0.5789 -0.4884 -0.4884 2.8594 2.8594 3.5821 3.5821 3.8240 3.8240 6.9506 6.9506 8.6069 8.6069 8.9150 8.9150 9.3553 9.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2823-0.3721 ( 13158 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1907 -2.1907 -2.1709 -2.1709 -1.1450 -1.1450 -0.9445 -0.9445 -0.5818 -0.5818 -0.4834 -0.4834 2.8488 2.8488 3.5858 3.5858 3.8200 3.8200 6.9725 6.9725 8.5643 8.5643 8.9359 8.9359 9.2137 9.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2823 0.0142 ( 13161 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9986 -1.9986 -1.9557 -1.9557 -1.4418 -1.4418 -1.0125 -1.0125 -0.7479 -0.7479 -0.5147 -0.5147 2.9973 2.9973 3.3445 3.3445 3.8231 3.8231 7.7565 7.7565 8.3592 8.3592 8.8457 8.8457 9.9250 9.9262 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2823 0.4004 ( 13148 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1906 -2.1906 -2.1722 -2.1722 -1.1478 -1.1478 -0.9421 -0.9421 -0.5780 -0.5780 -0.4805 -0.4805 2.8155 2.8155 3.5811 3.5811 3.8284 3.8284 7.3572 7.3572 8.1168 8.1168 8.8880 8.8880 9.1467 9.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2823 0.7867 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4131 -12.4131 -6.6879 -6.6879 -2.3243 -2.3243 -2.3103 -2.3103 -1.0487 -1.0487 -0.7229 -0.7229 -0.6514 -0.6514 -0.2857 -0.2857 2.7118 2.7118 3.7492 3.7492 3.8381 3.8381 6.9879 6.9879 7.7734 7.7734 8.5112 8.5112 9.1543 9.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2823-1.9172 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1886 -2.1886 -2.1733 -2.1733 -1.1453 -1.1453 -0.9464 -0.9464 -0.5747 -0.5747 -0.4858 -0.4858 2.8257 2.8257 3.5773 3.5773 3.8328 3.8328 7.3133 7.3133 8.1718 8.1718 8.8624 8.8624 9.1944 9.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2823-1.5309 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0000 -2.0000 -1.9541 -1.9541 -1.4388 -1.4388 -1.0096 -1.0096 -0.7532 -0.7532 -0.5202 -0.5202 3.0156 3.0156 3.3359 3.3359 3.8317 3.8317 7.6525 7.6525 8.4795 8.4795 8.9194 8.9194 9.7432 9.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2823-1.1447 ( 13154 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1887 -2.1887 -2.1720 -2.1720 -1.1424 -1.1424 -0.9489 -0.9489 -0.5789 -0.5789 -0.4884 -0.4884 2.8594 2.8594 3.5821 3.5821 3.8240 3.8240 6.9506 6.9506 8.6069 8.6069 8.9150 8.9150 9.3553 9.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2823-0.7584 ( 13159 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3211 -2.3211 -2.3126 -2.3126 -1.0393 -1.0393 -0.7201 -0.7201 -0.6695 -0.6695 -0.2898 -0.2898 2.7637 2.7637 3.7548 3.7548 3.8285 3.8285 6.5395 6.5395 8.2707 8.2707 8.6670 8.6670 9.0837 9.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2583 0.7442 ( 13156 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4130 -12.4130 -6.6879 -6.6879 -2.3204 -2.3204 -2.3132 -2.3132 -1.0372 -1.0372 -0.7195 -0.7195 -0.6733 -0.6733 -0.2907 -0.2907 2.7747 2.7747 3.7560 3.7560 3.8266 3.8266 6.4743 6.4743 8.3247 8.3247 8.8611 8.8611 8.9034 8.9034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2583 1.1305 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1898 -2.1898 -2.1711 -2.1711 -1.1431 -1.1431 -0.9472 -0.9472 -0.5811 -0.5811 -0.4865 -0.4865 2.8612 2.8612 3.5849 3.5849 3.8202 3.8202 6.9072 6.9072 8.6453 8.6453 8.9313 8.9313 9.2811 9.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2583 1.5168 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9993 -1.9993 -1.9549 -1.9549 -1.4403 -1.4403 -1.0111 -1.0111 -0.7506 -0.7506 -0.5175 -0.5175 3.0064 3.0064 3.3403 3.3403 3.8273 3.8273 7.7022 7.7022 8.4379 8.4379 8.8383 8.8383 9.8815 9.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2583 1.9031 ( 13139 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1896 -2.1896 -2.1730 -2.1730 -1.1471 -1.1471 -0.9438 -0.9438 -0.5754 -0.5754 -0.4826 -0.4826 2.8138 2.8138 3.5782 3.5782 3.8324 3.8324 7.4862 7.4862 7.9735 7.9735 8.8625 8.8625 9.1553 9.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2583-0.8008 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4131 -12.4131 -6.6879 -6.6879 -2.3250 -2.3250 -2.3099 -2.3099 -1.0506 -1.0506 -0.7235 -0.7235 -0.6477 -0.6477 -0.2849 -0.2849 2.7013 2.7013 3.7480 3.7480 3.8403 3.8403 7.1918 7.1918 7.5560 7.5560 8.5025 8.5025 9.1210 9.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5968 0.5582 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1898 -2.1898 -2.1711 -2.1711 -1.1431 -1.1431 -0.9472 -0.9472 -0.5811 -0.5811 -0.4865 -0.4865 2.8612 2.8612 3.5849 3.5849 3.8202 3.8202 6.9072 6.9072 8.6453 8.6453 8.9313 8.9313 9.2811 9.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5968 0.9445 ( 13149 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1023 -2.1023 -2.0546 -2.0546 -1.1566 -1.1566 -0.6418 -0.6418 -0.5835 -0.5835 -0.2285 -0.2285 2.9579 2.9579 3.6531 3.6531 3.8672 3.8672 6.8265 6.8265 8.3858 8.3858 8.9037 8.9038 9.2056 9.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5968 1.3307 ( 13147 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8755 -1.8755 -1.7743 -1.7743 -1.2442 -1.2442 -0.6666 -0.6666 -0.5098 -0.5098 -0.3667 -0.3667 3.1808 3.1808 3.4678 3.4678 3.8999 3.8999 7.4473 7.4473 8.4598 8.4598 9.1243 9.1243 9.3031 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5968 1.7170 ( 13132 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8762 -1.8762 -1.7720 -1.7720 -1.2515 -1.2515 -0.6591 -0.6591 -0.5144 -0.5144 -0.3617 -0.3617 3.1817 3.1817 3.4542 3.4542 3.8977 3.8977 7.6907 7.6907 8.2233 8.2233 8.9886 8.9887 9.2731 9.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5968-0.9869 ( 13148 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1014 -2.1014 -2.0550 -2.0550 -1.1677 -1.1677 -0.6440 -0.6440 -0.5686 -0.5686 -0.2239 -0.2239 2.9230 2.9230 3.6578 3.6578 3.8612 3.8612 7.2358 7.2358 7.9211 7.9211 8.6960 8.6960 9.0625 9.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5968-0.6006 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1886 -2.1886 -2.1733 -2.1733 -1.1453 -1.1453 -0.9464 -0.9464 -0.5747 -0.5747 -0.4858 -0.4858 2.8257 2.8257 3.5773 3.5773 3.8328 3.8328 7.3133 7.3133 8.1718 8.1718 8.8624 8.8624 9.1944 9.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5968-0.2144 ( 13167 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9863 -1.9863 -1.5491 -1.5491 -1.3070 -1.3070 -0.7110 -0.7110 -0.5949 -0.5949 2.9211 2.9211 3.2220 3.2220 3.8999 3.8999 7.6813 7.6813 8.6073 8.6073 8.8469 8.8469 9.1703 9.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5968 0.1719 ( 13154 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4597 -12.4597 -12.4084 -12.4084 -6.6723 -6.6723 -2.0276 -2.0276 -1.9833 -1.9833 -1.5523 -1.5523 -1.3118 -1.3118 -0.7031 -0.7031 -0.5986 -0.5986 2.9278 2.9278 3.2338 3.2338 3.8890 3.8890 7.5913 7.5913 8.1443 8.1443 9.3701 9.3701 9.6445 9.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9354 0.3721 ( 13157 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -1.9993 -1.9993 -1.9549 -1.9549 -1.4403 -1.4403 -1.0111 -1.0111 -0.7506 -0.7506 -0.5175 -0.5175 3.0064 3.0064 3.3403 3.3403 3.8273 3.8273 7.7022 7.7022 8.4379 8.4379 8.8383 8.8383 9.8815 9.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9354 0.7584 ( 13147 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8755 -1.8755 -1.7743 -1.7743 -1.2442 -1.2442 -0.6666 -0.6666 -0.5098 -0.5098 -0.3667 -0.3667 3.1808 3.1808 3.4678 3.4678 3.8999 3.8999 7.4473 7.4473 8.4598 8.4598 9.1243 9.1243 9.3031 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9354 1.1447 ( 13135 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2835 -41.2835 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7612 -6.7612 -1.8350 -1.8350 -1.4043 -1.4043 -0.9695 -0.9695 -0.5115 -0.5115 -0.4124 -0.4124 -0.0774 -0.0774 3.1406 3.1406 3.6592 3.6592 4.1597 4.1597 7.4553 7.4553 8.0787 8.0787 8.7163 8.7163 9.7379 9.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9354 1.5309 ( 13126 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7758 -6.7758 -1.8480 -1.8480 -1.1266 -1.1266 -0.8485 -0.8485 -0.4772 -0.4772 -0.2833 -0.2833 -0.1468 -0.1468 3.0933 3.0933 3.8102 3.8102 4.2258 4.2258 7.6164 7.6164 7.9863 7.9863 8.8845 8.8845 9.6227 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9354-1.1730 ( 13122 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7611 -6.7611 -1.8378 -1.8378 -1.4005 -1.4005 -0.9808 -0.9808 -0.5002 -0.5002 -0.4129 -0.4129 -0.0753 -0.0753 3.1675 3.1675 3.6202 3.6202 4.1577 4.1577 7.4304 7.4304 8.1744 8.1744 8.8204 8.8204 9.4017 9.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9354-0.7867 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8771 -1.8771 -1.7712 -1.7712 -1.2535 -1.2535 -0.6610 -0.6610 -0.5096 -0.5096 -0.3634 -0.3634 3.1936 3.1936 3.4559 3.4559 3.8943 3.8943 7.5349 7.5349 8.3427 8.3427 9.0256 9.0256 9.3182 9.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9354-0.4004 ( 13166 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5348 -12.5348 -12.4168 -12.4168 -6.6880 -6.6880 -2.0003 -2.0003 -1.9537 -1.9537 -1.4382 -1.4382 -1.0090 -1.0090 -0.7543 -0.7543 -0.5214 -0.5214 3.0194 3.0194 3.3341 3.3341 3.8336 3.8336 7.6331 7.6331 8.4809 8.4809 9.0088 9.0088 9.6068 9.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9354-0.0142 ( 13167 PWs) bands (ev): -43.2739 -43.2739 -41.2826 -41.2826 -41.2823 -41.2823 -39.7947 -39.7947 -39.7656 -39.7656 -12.4596 -12.4596 -12.4084 -12.4084 -6.6723 -6.6723 -2.0278 -2.0278 -1.9863 -1.9863 -1.5491 -1.5491 -1.3070 -1.3070 -0.7110 -0.7110 -0.5949 -0.5949 2.9211 2.9211 3.2220 3.2220 3.8999 3.8999 7.6813 7.6813 8.6073 8.6073 8.8469 8.8469 9.1703 9.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2739 0.1861 ( 13139 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6880 -6.6880 -2.1896 -2.1896 -2.1730 -2.1730 -1.1471 -1.1471 -0.9438 -0.9438 -0.5754 -0.5754 -0.4826 -0.4826 2.8138 2.8138 3.5782 3.5782 3.8324 3.8324 7.4862 7.4862 7.9735 7.9735 8.8625 8.8625 9.1552 9.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2739 0.5723 ( 13132 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7251 -6.7251 -1.8762 -1.8762 -1.7720 -1.7720 -1.2515 -1.2515 -0.6591 -0.6591 -0.5144 -0.5144 -0.3617 -0.3617 3.1817 3.1817 3.4542 3.4542 3.8977 3.8977 7.6907 7.6907 8.2233 8.2233 8.9886 8.9887 9.2731 9.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2739 0.9586 ( 13126 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7758 -6.7758 -1.8480 -1.8480 -1.1266 -1.1266 -0.8485 -0.8485 -0.4772 -0.4772 -0.2833 -0.2833 -0.1468 -0.1468 3.0933 3.0933 3.8102 3.8102 4.2258 4.2258 7.6164 7.6164 7.9863 7.9863 8.8845 8.8845 9.6227 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2739 1.3449 ( 13131 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8106 -6.8106 -1.9494 -1.9494 -0.6954 -0.6954 -0.3795 -0.3795 -0.2518 -0.2518 -0.1476 -0.1476 0.0685 0.0685 2.8815 2.8815 4.2963 4.2963 4.4986 4.4986 7.2604 7.2604 7.4757 7.4757 8.3433 8.3433 9.8281 9.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2739-1.3590 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8106 -6.8106 -1.9519 -1.9519 -0.6905 -0.6905 -0.3821 -0.3821 -0.2498 -0.2498 -0.1476 -0.1476 0.0689 0.0689 2.8785 2.8785 4.2931 4.2931 4.4987 4.4987 7.2540 7.2540 7.4969 7.4969 8.3395 8.3395 9.8397 9.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2739-0.9728 ( 13122 PWs) bands (ev): -43.2750 -43.2750 -41.2841 -41.2841 -41.2836 -41.2836 -39.8659 -39.8659 -39.6962 -39.6962 -12.8330 -12.8330 -12.5809 -12.5809 -6.7757 -6.7757 -1.8533 -1.8533 -1.1238 -1.1238 -0.8502 -0.8502 -0.4694 -0.4694 -0.2836 -0.2836 -0.1466 -0.1466 3.0839 3.0839 3.8156 3.8156 4.2246 4.2246 7.6595 7.6595 7.9323 7.9323 8.8606 8.8606 9.6219 9.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2739-0.5865 ( 13142 PWs) bands (ev): -43.2745 -43.2745 -41.2833 -41.2833 -41.2830 -41.2830 -39.8415 -39.8415 -39.7197 -39.7197 -12.6709 -12.6709 -12.4772 -12.4772 -6.7250 -6.7250 -1.8771 -1.8771 -1.7712 -1.7712 -1.2535 -1.2535 -0.6610 -0.6610 -0.5096 -0.5096 -0.3634 -0.3634 3.1936 3.1936 3.4559 3.4559 3.8943 3.8943 7.5349 7.5349 8.3427 8.3427 9.0256 9.0256 9.3182 9.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2739-0.2002 ( 13151 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5357 -12.5357 -12.4149 -12.4149 -6.6879 -6.6879 -2.1886 -2.1886 -2.1733 -2.1733 -1.1453 -1.1453 -0.9464 -0.9464 -0.5747 -0.5747 -0.4858 -0.4858 2.8257 2.8257 3.5773 3.5773 3.8328 3.8328 7.3133 7.3133 8.1718 8.1718 8.8624 8.8624 9.1944 9.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0957 1.4885 ( 13150 PWs) bands (ev): -43.2741 -43.2741 -41.2828 -41.2828 -41.2825 -41.2825 -39.8154 -39.8154 -39.7452 -39.7452 -12.5365 -12.5365 -12.4131 -12.4131 -6.6879 -6.6879 -2.3250 -2.3250 -2.3099 -2.3099 -1.0506 -1.0506 -0.7235 -0.7235 -0.6477 -0.6477 -0.2849 -0.2849 2.7013 2.7013 3.7480 3.7480 3.8403 3.8403 7.1918 7.1918 7.5560 7.5560 8.5025 8.5025 9.1210 9.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0957 1.8748 ( 13148 PWs) bands (ev): -43.2743 -43.2743 -41.2831 -41.2831 -41.2828 -41.2828 -39.8322 -39.8322 -39.7287 -39.7287 -12.6184 -12.6184 -12.4482 -12.4482 -6.7098 -6.7098 -2.1014 -2.1014 -2.0550 -2.0550 -1.1677 -1.1677 -0.6440 -0.6440 -0.5686 -0.5686 -0.2239 -0.2239 2.9230 2.9230 3.6578 3.6578 3.8612 3.8612 7.2358 7.2358 7.9211 7.9211 8.6960 8.6960 9.0625 9.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0957 2.2610 ( 13122 PWs) bands (ev): -43.2749 -43.2749 -41.2839 -41.2839 -41.2834 -41.2834 -39.8595 -39.8595 -39.7023 -39.7023 -12.7878 -12.7878 -12.5497 -12.5497 -6.7611 -6.7611 -1.8378 -1.8378 -1.4005 -1.4005 -0.9808 -0.9808 -0.5002 -0.5002 -0.4129 -0.4129 -0.0753 -0.0753 3.1675 3.1675 3.6202 3.6202 4.1577 4.1577 7.4304 7.4304 8.1744 8.1744 8.8204 8.8204 9.4017 9.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0957 2.6473 ( 13148 PWs) bands (ev): -43.2754 -43.2754 -41.2846 -41.2846 -41.2841 -41.2841 -39.8798 -39.8798 -39.6830 -39.6830 -12.9366 -12.9366 -12.6568 -12.6568 -6.8106 -6.8106 -1.9519 -1.9519 -0.6905 -0.6905 -0.3821 -0.3821 -0.2498 -0.2498 -0.1476 -0.1476 0.0689 0.0689 2.8785 2.8785 4.2931 4.2931 4.4987 4.4987 7.2540 7.2540 7.4969 7.4969 8.3395 8.3395 9.8398 9.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0957-0.0566 ( 13180 PWs) bands (ev): -43.2757 -43.2757 -41.2850 -41.2850 -41.2844 -41.2844 -39.8871 -39.8871 -39.6761 -39.6761 -12.9942 -12.9942 -12.7012 -12.7012 -6.8306 -6.8306 -2.0167 -2.0167 -0.5908 -0.5908 -0.0713 -0.0713 0.0138 0.0138 0.0684 0.0684 0.1511 0.1511 2.7533 2.7533 4.6522 4.6522 4.6622 4.6622 6.9591 6.9591 6.9890 6.9890 8.0491 8.0491 10.1493 10.1493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.1628 ev ! total energy = -164.61754126 Ry Harris-Foulkes estimate = -164.61754126 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.13949192 Ry hartree contribution = 35.12066529 Ry xc contribution = -45.90462335 Ry ewald contribution = -95.69409128 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Li5NCl2.save init_run : 148.65s CPU 78.58s WALL ( 1 calls) electrons : 3782.91s CPU 2126.67s WALL ( 1 calls) Called by init_run: wfcinit : 147.26s CPU 77.77s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 2950.56s CPU 1700.31s WALL ( 15 calls) sum_band : 828.46s CPU 424.15s WALL ( 15 calls) v_of_rho : 0.82s CPU 0.43s WALL ( 16 calls) v_h : 0.07s CPU 0.04s WALL ( 16 calls) v_xc : 0.75s CPU 0.39s WALL ( 16 calls) newd : 2.52s CPU 1.42s WALL ( 16 calls) mix_rho : 0.34s CPU 0.17s WALL ( 15 calls) Called by c_bands: init_us_2 : 5.18s CPU 2.82s WALL ( 8060 calls) cegterg : 2904.96s CPU 1676.81s WALL ( 3900 calls) Called by sum_band: sum_band:bec : 35.10s CPU 17.80s WALL ( 3900 calls) addusdens : 0.91s CPU 0.59s WALL ( 15 calls) Called by *egterg: h_psi : 2661.38s CPU 1467.09s WALL ( 16360 calls) s_psi : 26.90s CPU 16.16s WALL ( 16360 calls) g_psi : 1.04s CPU 0.58s WALL ( 12200 calls) cdiaghg : 250.37s CPU 195.04s WALL ( 16100 calls) cegterg:over : 29.73s CPU 23.33s WALL ( 12200 calls) cegterg:upda : 30.97s CPU 19.70s WALL ( 12200 calls) cegterg:last : 5.60s CPU 5.21s WALL ( 3900 calls) cdiaghg:chol : 10.98s CPU 8.09s WALL ( 16100 calls) cdiaghg:inve : 2.28s CPU 1.73s WALL ( 16100 calls) cdiaghg:para : 17.66s CPU 13.85s WALL ( 32200 calls) Called by h_psi: h_psi:vloc : 2586.71s CPU 1420.76s WALL ( 16360 calls) h_psi:vnl : 73.05s CPU 45.43s WALL ( 16360 calls) add_vuspsi : 36.12s CPU 21.75s WALL ( 16360 calls) General routines calbec : 55.50s CPU 33.09s WALL ( 20260 calls) fft : 1.29s CPU 0.67s WALL ( 300 calls) fftw : 3145.83s CPU 1699.44s WALL ( 2021200 calls) Parallel routines fft_scatter : 1555.80s CPU 879.42s WALL ( 2021500 calls) PWSCF : 1h 6m CPU 0h39m WALL This run was terminated on: 23:10:24 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=