Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:31:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 35 12 875 523 103 Max 50 36 13 877 541 104 Sum 1769 1277 433 31555 19199 3741 bravais-lattice index = 14 lattice parameter (alat) = 9.6203 a.u. unit-cell volume = 429.2260 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 9.620337 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.714928 celldm(5)= -0.714928 celldm(6)= 0.429857 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.429857 0.902897 0.000000 ) a(3) = ( -0.714928 -0.451449 0.533921 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.476086 0.936468 ) b(2) = ( 0.000000 1.107546 0.936468 ) b(3) = ( 0.000000 0.000000 1.872936 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Al 3.00 26.98150 Al( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 209 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0000000 0.0000000 0.2081041), wk = 0.0045351 k( 3) = ( 0.0000000 0.0000000 0.4162081), wk = 0.0045351 k( 4) = ( 0.0000000 0.0000000 0.6243122), wk = 0.0045351 k( 5) = ( 0.0000000 0.0000000 0.8324162), wk = 0.0045351 k( 6) = ( 0.0000000 0.1582209 0.1337812), wk = 0.0045351 k( 7) = ( 0.0000000 0.1582209 0.3418852), wk = 0.0045351 k( 8) = ( 0.0000000 0.1582209 0.5499893), wk = 0.0045351 k( 9) = ( 0.0000000 0.1582209 0.7580933), wk = 0.0045351 k( 10) = ( 0.0000000 0.1582209 0.9661974), wk = 0.0045351 k( 11) = ( 0.0000000 0.1582209 -0.6986350), wk = 0.0045351 k( 12) = ( 0.0000000 0.1582209 -0.4905310), wk = 0.0045351 k( 13) = ( 0.0000000 0.1582209 -0.2824269), wk = 0.0045351 k( 14) = ( 0.0000000 0.1582209 -0.0743229), wk = 0.0045351 k( 15) = ( 0.0000000 0.3164417 0.2675624), wk = 0.0045351 k( 16) = ( 0.0000000 0.3164417 0.4756664), wk = 0.0045351 k( 17) = ( 0.0000000 0.3164417 0.6837705), wk = 0.0045351 k( 18) = ( 0.0000000 0.3164417 0.8918745), wk = 0.0045351 k( 19) = ( 0.0000000 0.3164417 1.0999786), wk = 0.0045351 k( 20) = ( 0.0000000 0.3164417 -0.5648539), wk = 0.0045351 k( 21) = ( 0.0000000 0.3164417 -0.3567498), wk = 0.0045351 k( 22) = ( 0.0000000 0.3164417 -0.1486458), wk = 0.0045351 k( 23) = ( 0.0000000 0.3164417 0.0594583), wk = 0.0045351 k( 24) = ( 0.0000000 0.4746626 0.4013435), wk = 0.0045351 k( 25) = ( 0.0000000 0.4746626 0.6094476), wk = 0.0045351 k( 26) = ( 0.0000000 0.4746626 0.8175516), wk = 0.0045351 k( 27) = ( 0.0000000 0.4746626 1.0256557), wk = 0.0045351 k( 28) = ( 0.0000000 0.4746626 1.2337597), wk = 0.0045351 k( 29) = ( 0.0000000 0.4746626 -0.4310727), wk = 0.0045351 k( 30) = ( 0.0000000 0.4746626 -0.2229686), wk = 0.0045351 k( 31) = ( 0.0000000 0.4746626 -0.0148646), wk = 0.0045351 k( 32) = ( 0.0000000 0.4746626 0.1932395), wk = 0.0045351 k( 33) = ( 0.1428571 -0.0680123 0.1337812), wk = 0.0045351 k( 34) = ( 0.1428571 -0.0680123 0.3418852), wk = 0.0045351 k( 35) = ( 0.1428571 -0.0680123 0.5499893), wk = 0.0045351 k( 36) = ( 0.1428571 -0.0680123 0.7580933), wk = 0.0045351 k( 37) = ( 0.1428571 -0.0680123 0.9661974), wk = 0.0045351 k( 38) = ( 0.1428571 -0.0680123 -0.6986350), wk = 0.0045351 k( 39) = ( 0.1428571 -0.0680123 -0.4905310), wk = 0.0045351 k( 40) = ( 0.1428571 -0.0680123 -0.2824269), wk = 0.0045351 k( 41) = ( 0.1428571 -0.0680123 -0.0743229), wk = 0.0045351 k( 42) = ( 0.1428571 0.0902085 0.2675624), wk = 0.0045351 k( 43) = ( 0.1428571 0.0902085 0.4756664), wk = 0.0045351 k( 44) = ( 0.1428571 0.0902085 0.6837705), wk = 0.0045351 k( 45) = ( 0.1428571 0.0902085 0.8918745), wk = 0.0045351 k( 46) = ( 0.1428571 0.0902085 1.0999786), wk = 0.0045351 k( 47) = ( 0.1428571 0.0902085 -0.5648539), wk = 0.0045351 k( 48) = ( 0.1428571 0.0902085 -0.3567498), wk = 0.0045351 k( 49) = ( 0.1428571 0.0902085 -0.1486458), wk = 0.0045351 k( 50) = ( 0.1428571 0.0902085 0.0594583), wk = 0.0045351 k( 51) = ( 0.1428571 0.2484294 0.4013435), wk = 0.0045351 k( 52) = ( 0.1428571 0.2484294 0.6094476), wk = 0.0045351 k( 53) = ( 0.1428571 0.2484294 0.8175516), wk = 0.0045351 k( 54) = ( 0.1428571 0.2484294 1.0256557), wk = 0.0045351 k( 55) = ( 0.1428571 0.2484294 1.2337597), wk = 0.0045351 k( 56) = ( 0.1428571 0.2484294 -0.4310727), wk = 0.0045351 k( 57) = ( 0.1428571 0.2484294 -0.2229686), wk = 0.0045351 k( 58) = ( 0.1428571 0.2484294 -0.0148646), wk = 0.0045351 k( 59) = ( 0.1428571 0.2484294 0.1932395), wk = 0.0045351 k( 60) = ( 0.1428571 0.4066502 0.5351247), wk = 0.0045351 k( 61) = ( 0.1428571 0.4066502 0.7432288), wk = 0.0045351 k( 62) = ( 0.1428571 0.4066502 0.9513328), wk = 0.0045351 k( 63) = ( 0.1428571 0.4066502 1.1594369), wk = 0.0045351 k( 64) = ( 0.1428571 0.4066502 1.3675409), wk = 0.0045351 k( 65) = ( 0.1428571 0.4066502 -0.2972915), wk = 0.0045351 k( 66) = ( 0.1428571 0.4066502 -0.0891875), wk = 0.0045351 k( 67) = ( 0.1428571 0.4066502 0.1189166), wk = 0.0045351 k( 68) = ( 0.1428571 0.4066502 0.3270207), wk = 0.0045351 k( 69) = ( 0.1428571 -0.5426749 -0.2675624), wk = 0.0045351 k( 70) = ( 0.1428571 -0.5426749 -0.0594583), wk = 0.0045351 k( 71) = ( 0.1428571 -0.5426749 0.1486458), wk = 0.0045351 k( 72) = ( 0.1428571 -0.5426749 0.3567498), wk = 0.0045351 k( 73) = ( 0.1428571 -0.5426749 0.5648539), wk = 0.0045351 k( 74) = ( 0.1428571 -0.5426749 -1.0999786), wk = 0.0045351 k( 75) = ( 0.1428571 -0.5426749 -0.8918745), wk = 0.0045351 k( 76) = ( 0.1428571 -0.5426749 -0.6837705), wk = 0.0045351 k( 77) = ( 0.1428571 -0.5426749 -0.4756664), wk = 0.0045351 k( 78) = ( 0.1428571 -0.3844540 -0.1337812), wk = 0.0045351 k( 79) = ( 0.1428571 -0.3844540 0.0743229), wk = 0.0045351 k( 80) = ( 0.1428571 -0.3844540 0.2824269), wk = 0.0045351 k( 81) = ( 0.1428571 -0.3844540 0.4905310), wk = 0.0045351 k( 82) = ( 0.1428571 -0.3844540 0.6986350), wk = 0.0045351 k( 83) = ( 0.1428571 -0.3844540 -0.9661974), wk = 0.0045351 k( 84) = ( 0.1428571 -0.3844540 -0.7580933), wk = 0.0045351 k( 85) = ( 0.1428571 -0.3844540 -0.5499893), wk = 0.0045351 k( 86) = ( 0.1428571 -0.3844540 -0.3418852), wk = 0.0045351 k( 87) = ( 0.1428571 -0.2262332 0.0000000), wk = 0.0045351 k( 88) = ( 0.1428571 -0.2262332 0.2081041), wk = 0.0090703 k( 89) = ( 0.1428571 -0.2262332 0.4162081), wk = 0.0090703 k( 90) = ( 0.1428571 -0.2262332 0.6243122), wk = 0.0090703 k( 91) = ( 0.1428571 -0.2262332 0.8324162), wk = 0.0090703 k( 92) = ( 0.2857143 -0.1360246 0.2675624), wk = 0.0045351 k( 93) = ( 0.2857143 -0.1360246 0.4756664), wk = 0.0045351 k( 94) = ( 0.2857143 -0.1360246 0.6837705), wk = 0.0045351 k( 95) = ( 0.2857143 -0.1360246 0.8918745), wk = 0.0045351 k( 96) = ( 0.2857143 -0.1360246 1.0999786), wk = 0.0045351 k( 97) = ( 0.2857143 -0.1360246 -0.5648539), wk = 0.0045351 k( 98) = ( 0.2857143 -0.1360246 -0.3567498), wk = 0.0045351 k( 99) = ( 0.2857143 -0.1360246 -0.1486458), wk = 0.0045351 k( 100) = ( 0.2857143 -0.1360246 0.0594583), wk = 0.0045351 k( 101) = ( 0.2857143 0.0221962 0.4013435), wk = 0.0045351 k( 102) = ( 0.2857143 0.0221962 0.6094476), wk = 0.0045351 k( 103) = ( 0.2857143 0.0221962 0.8175516), wk = 0.0045351 k( 104) = ( 0.2857143 0.0221962 1.0256557), wk = 0.0045351 k( 105) = ( 0.2857143 0.0221962 1.2337597), wk = 0.0045351 k( 106) = ( 0.2857143 0.0221962 -0.4310727), wk = 0.0045351 k( 107) = ( 0.2857143 0.0221962 -0.2229686), wk = 0.0045351 k( 108) = ( 0.2857143 0.0221962 -0.0148646), wk = 0.0045351 k( 109) = ( 0.2857143 0.0221962 0.1932395), wk = 0.0045351 k( 110) = ( 0.2857143 0.1804171 0.5351247), wk = 0.0045351 k( 111) = ( 0.2857143 0.1804171 0.7432288), wk = 0.0045351 k( 112) = ( 0.2857143 0.1804171 0.9513328), wk = 0.0045351 k( 113) = ( 0.2857143 0.1804171 1.1594369), wk = 0.0045351 k( 114) = ( 0.2857143 0.1804171 1.3675409), wk = 0.0045351 k( 115) = ( 0.2857143 0.1804171 -0.2972915), wk = 0.0045351 k( 116) = ( 0.2857143 0.1804171 -0.0891875), wk = 0.0045351 k( 117) = ( 0.2857143 0.1804171 0.1189166), wk = 0.0045351 k( 118) = ( 0.2857143 0.1804171 0.3270207), wk = 0.0045351 k( 119) = ( 0.2857143 0.3386379 0.6689059), wk = 0.0045351 k( 120) = ( 0.2857143 0.3386379 0.8770099), wk = 0.0045351 k( 121) = ( 0.2857143 0.3386379 1.0851140), wk = 0.0045351 k( 122) = ( 0.2857143 0.3386379 1.2932180), wk = 0.0045351 k( 123) = ( 0.2857143 0.3386379 1.5013221), wk = 0.0045351 k( 124) = ( 0.2857143 0.3386379 -0.1635103), wk = 0.0045351 k( 125) = ( 0.2857143 0.3386379 0.0445937), wk = 0.0045351 k( 126) = ( 0.2857143 0.3386379 0.2526978), wk = 0.0045351 k( 127) = ( 0.2857143 0.3386379 0.4608018), wk = 0.0045351 k( 128) = ( 0.2857143 -0.6106872 -0.1337812), wk = 0.0045351 k( 129) = ( 0.2857143 -0.6106872 0.0743229), wk = 0.0045351 k( 130) = ( 0.2857143 -0.6106872 0.2824269), wk = 0.0045351 k( 131) = ( 0.2857143 -0.6106872 0.4905310), wk = 0.0045351 k( 132) = ( 0.2857143 -0.6106872 0.6986350), wk = 0.0045351 k( 133) = ( 0.2857143 -0.6106872 -0.9661974), wk = 0.0045351 k( 134) = ( 0.2857143 -0.6106872 -0.7580933), wk = 0.0045351 k( 135) = ( 0.2857143 -0.6106872 -0.5499893), wk = 0.0045351 k( 136) = ( 0.2857143 -0.6106872 -0.3418852), wk = 0.0045351 k( 137) = ( 0.2857143 -0.4524664 0.0000000), wk = 0.0045351 k( 138) = ( 0.2857143 -0.4524664 0.2081041), wk = 0.0090703 k( 139) = ( 0.2857143 -0.4524664 0.4162081), wk = 0.0090703 k( 140) = ( 0.2857143 -0.4524664 0.6243122), wk = 0.0090703 k( 141) = ( 0.2857143 -0.4524664 0.8324162), wk = 0.0090703 k( 142) = ( 0.2857143 -0.2942455 0.1337812), wk = 0.0045351 k( 143) = ( 0.2857143 -0.2942455 0.3418852), wk = 0.0045351 k( 144) = ( 0.2857143 -0.2942455 0.5499893), wk = 0.0045351 k( 145) = ( 0.2857143 -0.2942455 0.7580933), wk = 0.0045351 k( 146) = ( 0.2857143 -0.2942455 0.9661974), wk = 0.0045351 k( 147) = ( 0.2857143 -0.2942455 -0.6986350), wk = 0.0045351 k( 148) = ( 0.2857143 -0.2942455 -0.4905310), wk = 0.0045351 k( 149) = ( 0.2857143 -0.2942455 -0.2824269), wk = 0.0045351 k( 150) = ( 0.2857143 -0.2942455 -0.0743229), wk = 0.0045351 k( 151) = ( 0.4285714 -0.2040370 0.4013435), wk = 0.0045351 k( 152) = ( 0.4285714 -0.2040370 0.6094476), wk = 0.0045351 k( 153) = ( 0.4285714 -0.2040370 0.8175516), wk = 0.0045351 k( 154) = ( 0.4285714 -0.2040370 1.0256557), wk = 0.0045351 k( 155) = ( 0.4285714 -0.2040370 1.2337597), wk = 0.0045351 k( 156) = ( 0.4285714 -0.2040370 -0.4310727), wk = 0.0045351 k( 157) = ( 0.4285714 -0.2040370 -0.2229686), wk = 0.0045351 k( 158) = ( 0.4285714 -0.2040370 -0.0148646), wk = 0.0045351 k( 159) = ( 0.4285714 -0.2040370 0.1932395), wk = 0.0045351 k( 160) = ( 0.4285714 -0.0458161 0.5351247), wk = 0.0045351 k( 161) = ( 0.4285714 -0.0458161 0.7432288), wk = 0.0045351 k( 162) = ( 0.4285714 -0.0458161 0.9513328), wk = 0.0045351 k( 163) = ( 0.4285714 -0.0458161 1.1594369), wk = 0.0045351 k( 164) = ( 0.4285714 -0.0458161 1.3675409), wk = 0.0045351 k( 165) = ( 0.4285714 -0.0458161 -0.2972915), wk = 0.0045351 k( 166) = ( 0.4285714 -0.0458161 -0.0891875), wk = 0.0045351 k( 167) = ( 0.4285714 -0.0458161 0.1189166), wk = 0.0045351 k( 168) = ( 0.4285714 -0.0458161 0.3270207), wk = 0.0045351 k( 169) = ( 0.4285714 0.1124047 0.6689059), wk = 0.0045351 k( 170) = ( 0.4285714 0.1124047 0.8770099), wk = 0.0045351 k( 171) = ( 0.4285714 0.1124047 1.0851140), wk = 0.0045351 k( 172) = ( 0.4285714 0.1124047 1.2932180), wk = 0.0045351 k( 173) = ( 0.4285714 0.1124047 1.5013221), wk = 0.0045351 k( 174) = ( 0.4285714 0.1124047 -0.1635103), wk = 0.0045351 k( 175) = ( 0.4285714 0.1124047 0.0445937), wk = 0.0045351 k( 176) = ( 0.4285714 0.1124047 0.2526978), wk = 0.0045351 k( 177) = ( 0.4285714 0.1124047 0.4608018), wk = 0.0045351 k( 178) = ( 0.4285714 0.2706256 0.8026871), wk = 0.0045351 k( 179) = ( 0.4285714 0.2706256 1.0107911), wk = 0.0045351 k( 180) = ( 0.4285714 0.2706256 1.2188952), wk = 0.0045351 k( 181) = ( 0.4285714 0.2706256 1.4269992), wk = 0.0045351 k( 182) = ( 0.4285714 0.2706256 1.6351033), wk = 0.0045351 k( 183) = ( 0.4285714 0.2706256 -0.0297292), wk = 0.0045351 k( 184) = ( 0.4285714 0.2706256 0.1783749), wk = 0.0045351 k( 185) = ( 0.4285714 0.2706256 0.3864790), wk = 0.0045351 k( 186) = ( 0.4285714 0.2706256 0.5945830), wk = 0.0045351 k( 187) = ( 0.4285714 -0.6786995 0.0000000), wk = 0.0045351 k( 188) = ( 0.4285714 -0.6786995 0.2081041), wk = 0.0090703 k( 189) = ( 0.4285714 -0.6786995 0.4162081), wk = 0.0090703 k( 190) = ( 0.4285714 -0.6786995 0.6243122), wk = 0.0090703 k( 191) = ( 0.4285714 -0.6786995 0.8324162), wk = 0.0090703 k( 192) = ( 0.4285714 -0.5204787 0.1337812), wk = 0.0045351 k( 193) = ( 0.4285714 -0.5204787 0.3418852), wk = 0.0045351 k( 194) = ( 0.4285714 -0.5204787 0.5499893), wk = 0.0045351 k( 195) = ( 0.4285714 -0.5204787 0.7580933), wk = 0.0045351 k( 196) = ( 0.4285714 -0.5204787 0.9661974), wk = 0.0045351 k( 197) = ( 0.4285714 -0.5204787 -0.6986350), wk = 0.0045351 k( 198) = ( 0.4285714 -0.5204787 -0.4905310), wk = 0.0045351 k( 199) = ( 0.4285714 -0.5204787 -0.2824269), wk = 0.0045351 k( 200) = ( 0.4285714 -0.5204787 -0.0743229), wk = 0.0045351 k( 201) = ( 0.4285714 -0.3622578 0.2675624), wk = 0.0045351 k( 202) = ( 0.4285714 -0.3622578 0.4756664), wk = 0.0045351 k( 203) = ( 0.4285714 -0.3622578 0.6837705), wk = 0.0045351 k( 204) = ( 0.4285714 -0.3622578 0.8918745), wk = 0.0045351 k( 205) = ( 0.4285714 -0.3622578 1.0999786), wk = 0.0045351 k( 206) = ( 0.4285714 -0.3622578 -0.5648539), wk = 0.0045351 k( 207) = ( 0.4285714 -0.3622578 -0.3567498), wk = 0.0045351 k( 208) = ( 0.4285714 -0.3622578 -0.1486458), wk = 0.0045351 k( 209) = ( 0.4285714 -0.3622578 0.0594583), wk = 0.0045351 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0045351 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0045351 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0045351 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0045351 k( 6) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0045351 k( 7) = ( 0.0000000 0.1428571 0.1111111), wk = 0.0045351 k( 8) = ( 0.0000000 0.1428571 0.2222222), wk = 0.0045351 k( 9) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0045351 k( 10) = ( 0.0000000 0.1428571 0.4444444), wk = 0.0045351 k( 11) = ( 0.0000000 0.1428571 -0.4444444), wk = 0.0045351 k( 12) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0045351 k( 13) = ( 0.0000000 0.1428571 -0.2222222), wk = 0.0045351 k( 14) = ( 0.0000000 0.1428571 -0.1111111), wk = 0.0045351 k( 15) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0045351 k( 16) = ( 0.0000000 0.2857143 0.1111111), wk = 0.0045351 k( 17) = ( 0.0000000 0.2857143 0.2222222), wk = 0.0045351 k( 18) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0045351 k( 19) = ( 0.0000000 0.2857143 0.4444444), wk = 0.0045351 k( 20) = ( 0.0000000 0.2857143 -0.4444444), wk = 0.0045351 k( 21) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0045351 k( 22) = ( 0.0000000 0.2857143 -0.2222222), wk = 0.0045351 k( 23) = ( 0.0000000 0.2857143 -0.1111111), wk = 0.0045351 k( 24) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0045351 k( 25) = ( 0.0000000 0.4285714 0.1111111), wk = 0.0045351 k( 26) = ( 0.0000000 0.4285714 0.2222222), wk = 0.0045351 k( 27) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0045351 k( 28) = ( 0.0000000 0.4285714 0.4444444), wk = 0.0045351 k( 29) = ( 0.0000000 0.4285714 -0.4444444), wk = 0.0045351 k( 30) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0045351 k( 31) = ( 0.0000000 0.4285714 -0.2222222), wk = 0.0045351 k( 32) = ( 0.0000000 0.4285714 -0.1111111), wk = 0.0045351 k( 33) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0045351 k( 34) = ( 0.1428571 -0.0000000 0.1111111), wk = 0.0045351 k( 35) = ( 0.1428571 -0.0000000 0.2222222), wk = 0.0045351 k( 36) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0045351 k( 37) = ( 0.1428571 -0.0000000 0.4444444), wk = 0.0045351 k( 38) = ( 0.1428571 -0.0000000 -0.4444444), wk = 0.0045351 k( 39) = ( 0.1428571 -0.0000000 -0.3333333), wk = 0.0045351 k( 40) = ( 0.1428571 -0.0000000 -0.2222222), wk = 0.0045351 k( 41) = ( 0.1428571 -0.0000000 -0.1111111), wk = 0.0045351 k( 42) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0045351 k( 43) = ( 0.1428571 0.1428571 0.1111111), wk = 0.0045351 k( 44) = ( 0.1428571 0.1428571 0.2222222), wk = 0.0045351 k( 45) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0045351 k( 46) = ( 0.1428571 0.1428571 0.4444444), wk = 0.0045351 k( 47) = ( 0.1428571 0.1428571 -0.4444444), wk = 0.0045351 k( 48) = ( 0.1428571 0.1428571 -0.3333333), wk = 0.0045351 k( 49) = ( 0.1428571 0.1428571 -0.2222222), wk = 0.0045351 k( 50) = ( 0.1428571 0.1428571 -0.1111111), wk = 0.0045351 k( 51) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0045351 k( 52) = ( 0.1428571 0.2857143 0.1111111), wk = 0.0045351 k( 53) = ( 0.1428571 0.2857143 0.2222222), wk = 0.0045351 k( 54) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0045351 k( 55) = ( 0.1428571 0.2857143 0.4444444), wk = 0.0045351 k( 56) = ( 0.1428571 0.2857143 -0.4444444), wk = 0.0045351 k( 57) = ( 0.1428571 0.2857143 -0.3333333), wk = 0.0045351 k( 58) = ( 0.1428571 0.2857143 -0.2222222), wk = 0.0045351 k( 59) = ( 0.1428571 0.2857143 -0.1111111), wk = 0.0045351 k( 60) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0045351 k( 61) = ( 0.1428571 0.4285714 0.1111111), wk = 0.0045351 k( 62) = ( 0.1428571 0.4285714 0.2222222), wk = 0.0045351 k( 63) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0045351 k( 64) = ( 0.1428571 0.4285714 0.4444444), wk = 0.0045351 k( 65) = ( 0.1428571 0.4285714 -0.4444444), wk = 0.0045351 k( 66) = ( 0.1428571 0.4285714 -0.3333333), wk = 0.0045351 k( 67) = ( 0.1428571 0.4285714 -0.2222222), wk = 0.0045351 k( 68) = ( 0.1428571 0.4285714 -0.1111111), wk = 0.0045351 k( 69) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0045351 k( 70) = ( 0.1428571 -0.4285714 0.1111111), wk = 0.0045351 k( 71) = ( 0.1428571 -0.4285714 0.2222222), wk = 0.0045351 k( 72) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0045351 k( 73) = ( 0.1428571 -0.4285714 0.4444444), wk = 0.0045351 k( 74) = ( 0.1428571 -0.4285714 -0.4444444), wk = 0.0045351 k( 75) = ( 0.1428571 -0.4285714 -0.3333333), wk = 0.0045351 k( 76) = ( 0.1428571 -0.4285714 -0.2222222), wk = 0.0045351 k( 77) = ( 0.1428571 -0.4285714 -0.1111111), wk = 0.0045351 k( 78) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0045351 k( 79) = ( 0.1428571 -0.2857143 0.1111111), wk = 0.0045351 k( 80) = ( 0.1428571 -0.2857143 0.2222222), wk = 0.0045351 k( 81) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0045351 k( 82) = ( 0.1428571 -0.2857143 0.4444444), wk = 0.0045351 k( 83) = ( 0.1428571 -0.2857143 -0.4444444), wk = 0.0045351 k( 84) = ( 0.1428571 -0.2857143 -0.3333333), wk = 0.0045351 k( 85) = ( 0.1428571 -0.2857143 -0.2222222), wk = 0.0045351 k( 86) = ( 0.1428571 -0.2857143 -0.1111111), wk = 0.0045351 k( 87) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0045351 k( 88) = ( 0.1428571 -0.1428571 0.1111111), wk = 0.0090703 k( 89) = ( 0.1428571 -0.1428571 0.2222222), wk = 0.0090703 k( 90) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0090703 k( 91) = ( 0.1428571 -0.1428571 0.4444444), wk = 0.0090703 k( 92) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0045351 k( 93) = ( 0.2857143 -0.0000000 0.1111111), wk = 0.0045351 k( 94) = ( 0.2857143 -0.0000000 0.2222222), wk = 0.0045351 k( 95) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0045351 k( 96) = ( 0.2857143 -0.0000000 0.4444444), wk = 0.0045351 k( 97) = ( 0.2857143 -0.0000000 -0.4444444), wk = 0.0045351 k( 98) = ( 0.2857143 -0.0000000 -0.3333333), wk = 0.0045351 k( 99) = ( 0.2857143 -0.0000000 -0.2222222), wk = 0.0045351 k( 100) = ( 0.2857143 -0.0000000 -0.1111111), wk = 0.0045351 k( 101) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0045351 k( 102) = ( 0.2857143 0.1428571 0.1111111), wk = 0.0045351 k( 103) = ( 0.2857143 0.1428571 0.2222222), wk = 0.0045351 k( 104) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0045351 k( 105) = ( 0.2857143 0.1428571 0.4444444), wk = 0.0045351 k( 106) = ( 0.2857143 0.1428571 -0.4444444), wk = 0.0045351 k( 107) = ( 0.2857143 0.1428571 -0.3333333), wk = 0.0045351 k( 108) = ( 0.2857143 0.1428571 -0.2222222), wk = 0.0045351 k( 109) = ( 0.2857143 0.1428571 -0.1111111), wk = 0.0045351 k( 110) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0045351 k( 111) = ( 0.2857143 0.2857143 0.1111111), wk = 0.0045351 k( 112) = ( 0.2857143 0.2857143 0.2222222), wk = 0.0045351 k( 113) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0045351 k( 114) = ( 0.2857143 0.2857143 0.4444444), wk = 0.0045351 k( 115) = ( 0.2857143 0.2857143 -0.4444444), wk = 0.0045351 k( 116) = ( 0.2857143 0.2857143 -0.3333333), wk = 0.0045351 k( 117) = ( 0.2857143 0.2857143 -0.2222222), wk = 0.0045351 k( 118) = ( 0.2857143 0.2857143 -0.1111111), wk = 0.0045351 k( 119) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0045351 k( 120) = ( 0.2857143 0.4285714 0.1111111), wk = 0.0045351 k( 121) = ( 0.2857143 0.4285714 0.2222222), wk = 0.0045351 k( 122) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0045351 k( 123) = ( 0.2857143 0.4285714 0.4444444), wk = 0.0045351 k( 124) = ( 0.2857143 0.4285714 -0.4444444), wk = 0.0045351 k( 125) = ( 0.2857143 0.4285714 -0.3333333), wk = 0.0045351 k( 126) = ( 0.2857143 0.4285714 -0.2222222), wk = 0.0045351 k( 127) = ( 0.2857143 0.4285714 -0.1111111), wk = 0.0045351 k( 128) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0045351 k( 129) = ( 0.2857143 -0.4285714 0.1111111), wk = 0.0045351 k( 130) = ( 0.2857143 -0.4285714 0.2222222), wk = 0.0045351 k( 131) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0045351 k( 132) = ( 0.2857143 -0.4285714 0.4444444), wk = 0.0045351 k( 133) = ( 0.2857143 -0.4285714 -0.4444444), wk = 0.0045351 k( 134) = ( 0.2857143 -0.4285714 -0.3333333), wk = 0.0045351 k( 135) = ( 0.2857143 -0.4285714 -0.2222222), wk = 0.0045351 k( 136) = ( 0.2857143 -0.4285714 -0.1111111), wk = 0.0045351 k( 137) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0045351 k( 138) = ( 0.2857143 -0.2857143 0.1111111), wk = 0.0090703 k( 139) = ( 0.2857143 -0.2857143 0.2222222), wk = 0.0090703 k( 140) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0090703 k( 141) = ( 0.2857143 -0.2857143 0.4444444), wk = 0.0090703 k( 142) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0045351 k( 143) = ( 0.2857143 -0.1428571 0.1111111), wk = 0.0045351 k( 144) = ( 0.2857143 -0.1428571 0.2222222), wk = 0.0045351 k( 145) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0045351 k( 146) = ( 0.2857143 -0.1428571 0.4444444), wk = 0.0045351 k( 147) = ( 0.2857143 -0.1428571 -0.4444444), wk = 0.0045351 k( 148) = ( 0.2857143 -0.1428571 -0.3333333), wk = 0.0045351 k( 149) = ( 0.2857143 -0.1428571 -0.2222222), wk = 0.0045351 k( 150) = ( 0.2857143 -0.1428571 -0.1111111), wk = 0.0045351 k( 151) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0045351 k( 152) = ( 0.4285714 -0.0000000 0.1111111), wk = 0.0045351 k( 153) = ( 0.4285714 -0.0000000 0.2222222), wk = 0.0045351 k( 154) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0045351 k( 155) = ( 0.4285714 -0.0000000 0.4444444), wk = 0.0045351 k( 156) = ( 0.4285714 -0.0000000 -0.4444444), wk = 0.0045351 k( 157) = ( 0.4285714 -0.0000000 -0.3333333), wk = 0.0045351 k( 158) = ( 0.4285714 -0.0000000 -0.2222222), wk = 0.0045351 k( 159) = ( 0.4285714 -0.0000000 -0.1111111), wk = 0.0045351 k( 160) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0045351 k( 161) = ( 0.4285714 0.1428571 0.1111111), wk = 0.0045351 k( 162) = ( 0.4285714 0.1428571 0.2222222), wk = 0.0045351 k( 163) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0045351 k( 164) = ( 0.4285714 0.1428571 0.4444444), wk = 0.0045351 k( 165) = ( 0.4285714 0.1428571 -0.4444444), wk = 0.0045351 k( 166) = ( 0.4285714 0.1428571 -0.3333333), wk = 0.0045351 k( 167) = ( 0.4285714 0.1428571 -0.2222222), wk = 0.0045351 k( 168) = ( 0.4285714 0.1428571 -0.1111111), wk = 0.0045351 k( 169) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0045351 k( 170) = ( 0.4285714 0.2857143 0.1111111), wk = 0.0045351 k( 171) = ( 0.4285714 0.2857143 0.2222222), wk = 0.0045351 k( 172) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0045351 k( 173) = ( 0.4285714 0.2857143 0.4444444), wk = 0.0045351 k( 174) = ( 0.4285714 0.2857143 -0.4444444), wk = 0.0045351 k( 175) = ( 0.4285714 0.2857143 -0.3333333), wk = 0.0045351 k( 176) = ( 0.4285714 0.2857143 -0.2222222), wk = 0.0045351 k( 177) = ( 0.4285714 0.2857143 -0.1111111), wk = 0.0045351 k( 178) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0045351 k( 179) = ( 0.4285714 0.4285714 0.1111111), wk = 0.0045351 k( 180) = ( 0.4285714 0.4285714 0.2222222), wk = 0.0045351 k( 181) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0045351 k( 182) = ( 0.4285714 0.4285714 0.4444444), wk = 0.0045351 k( 183) = ( 0.4285714 0.4285714 -0.4444444), wk = 0.0045351 k( 184) = ( 0.4285714 0.4285714 -0.3333333), wk = 0.0045351 k( 185) = ( 0.4285714 0.4285714 -0.2222222), wk = 0.0045351 k( 186) = ( 0.4285714 0.4285714 -0.1111111), wk = 0.0045351 k( 187) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0045351 k( 188) = ( 0.4285714 -0.4285714 0.1111111), wk = 0.0090703 k( 189) = ( 0.4285714 -0.4285714 0.2222222), wk = 0.0090703 k( 190) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0090703 k( 191) = ( 0.4285714 -0.4285714 0.4444444), wk = 0.0090703 k( 192) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0045351 k( 193) = ( 0.4285714 -0.2857143 0.1111111), wk = 0.0045351 k( 194) = ( 0.4285714 -0.2857143 0.2222222), wk = 0.0045351 k( 195) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0045351 k( 196) = ( 0.4285714 -0.2857143 0.4444444), wk = 0.0045351 k( 197) = ( 0.4285714 -0.2857143 -0.4444444), wk = 0.0045351 k( 198) = ( 0.4285714 -0.2857143 -0.3333333), wk = 0.0045351 k( 199) = ( 0.4285714 -0.2857143 -0.2222222), wk = 0.0045351 k( 200) = ( 0.4285714 -0.2857143 -0.1111111), wk = 0.0045351 k( 201) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0045351 k( 202) = ( 0.4285714 -0.1428571 0.1111111), wk = 0.0045351 k( 203) = ( 0.4285714 -0.1428571 0.2222222), wk = 0.0045351 k( 204) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0045351 k( 205) = ( 0.4285714 -0.1428571 0.4444444), wk = 0.0045351 k( 206) = ( 0.4285714 -0.1428571 -0.4444444), wk = 0.0045351 k( 207) = ( 0.4285714 -0.1428571 -0.3333333), wk = 0.0045351 k( 208) = ( 0.4285714 -0.1428571 -0.2222222), wk = 0.0045351 k( 209) = ( 0.4285714 -0.1428571 -0.1111111), wk = 0.0045351 Dense grid: 31555 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19199 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 152, 30) NL pseudopotentials 0.16 Mb ( 76, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 877) G-vector shells 0.00 Mb ( 396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 152, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.12 Mb ( 136, 2, 30) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 21.99188, renormalised to 22.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 37.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 35.6 secs total energy = -133.27993780 Ry Harris-Foulkes estimate = -133.31723780 Ry estimated scf accuracy < 0.07263301 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 3.4 total cpu time spent up to now is 51.7 secs total energy = -133.27113711 Ry Harris-Foulkes estimate = -133.32271396 Ry estimated scf accuracy < 0.11496220 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.4 total cpu time spent up to now is 65.7 secs total energy = -133.29692291 Ry Harris-Foulkes estimate = -133.30092399 Ry estimated scf accuracy < 0.01129469 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 2.9 total cpu time spent up to now is 79.0 secs total energy = -133.29897905 Ry Harris-Foulkes estimate = -133.29900952 Ry estimated scf accuracy < 0.00007804 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 4.6 total cpu time spent up to now is 99.2 secs total energy = -133.29905570 Ry Harris-Foulkes estimate = -133.29908132 Ry estimated scf accuracy < 0.00007815 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 111.2 secs total energy = -133.29905961 Ry Harris-Foulkes estimate = -133.29906288 Ry estimated scf accuracy < 0.00000917 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 3.2 total cpu time spent up to now is 125.4 secs total energy = -133.29906192 Ry Harris-Foulkes estimate = -133.29906196 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 2.5 total cpu time spent up to now is 139.6 secs total energy = -133.29906195 Ry Harris-Foulkes estimate = -133.29906196 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 153.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2397 PWs) bands (ev): -43.1957 -43.1957 -20.7921 -20.7921 -18.7481 -18.7481 -18.6439 -18.6439 0.9144 0.9144 7.5048 7.5048 8.4861 8.4861 8.6481 8.6481 9.2163 9.2163 9.2284 9.2284 11.3571 11.3571 12.8410 12.8410 12.9620 12.9620 13.1439 13.1439 13.5616 13.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2081 ( 2417 PWs) bands (ev): -43.1953 -43.1953 -20.7961 -20.7961 -18.7560 -18.7560 -18.6454 -18.6454 1.1840 1.1840 7.7441 7.7441 7.9934 7.9934 8.5620 8.5620 8.5941 8.5941 9.7756 9.7756 10.3298 10.3298 13.0809 13.0809 13.1756 13.1756 13.2113 13.2113 14.0053 14.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4162 ( 2421 PWs) bands (ev): -43.1937 -43.1937 -20.8056 -20.8056 -18.7754 -18.7754 -18.6491 -18.6491 1.9633 1.9633 7.4891 7.4891 7.5202 7.5202 8.1956 8.1956 8.5212 8.5212 8.9312 8.9312 10.0665 10.0665 13.0155 13.0155 13.3824 13.3824 13.5068 13.5068 14.7431 14.7431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6243 ( 2413 PWs) bands (ev): -43.1918 -43.1918 -20.8160 -20.8160 -18.7962 -18.7962 -18.6528 -18.6528 3.1522 3.1522 6.6544 6.6544 7.2340 7.2340 7.3239 7.3239 8.5427 8.5427 9.1726 9.1726 9.7026 9.7026 12.3809 12.3809 13.3840 13.3840 13.5682 13.5682 14.3003 14.3003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8324 ( 2420 PWs) bands (ev): -43.1907 -43.1907 -20.8225 -20.8225 -18.8090 -18.8090 -18.6550 -18.6550 4.4530 4.4530 6.2157 6.2157 6.3334 6.3334 7.3165 7.3165 8.6068 8.6068 8.6560 8.6560 9.3210 9.3210 12.6117 12.6117 13.0875 13.0875 13.9135 13.9135 14.3715 14.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1582 0.1338 ( 2417 PWs) bands (ev): -43.1954 -43.1954 -20.7954 -20.7954 -18.7547 -18.7547 -18.6453 -18.6453 1.1817 1.1817 7.1210 7.1210 8.1459 8.1459 8.5923 8.5923 9.3878 9.3878 9.4651 9.4651 10.6754 10.6754 12.2336 12.2336 13.1793 13.1793 13.7677 13.7677 13.9918 13.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1582 0.3419 ( 2410 PWs) bands (ev): -43.1941 -43.1941 -20.8027 -20.8027 -18.7698 -18.7698 -18.6477 -18.6477 1.7810 1.7810 6.7387 6.7387 7.9188 7.9188 8.2915 8.2915 8.9530 8.9530 9.4829 9.4829 10.0859 10.0859 12.4216 12.4216 12.9731 12.9731 14.3706 14.3706 15.0903 15.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1582 0.5500 ( 2412 PWs) bands (ev): -43.1924 -43.1924 -20.8124 -20.8124 -18.7892 -18.7892 -18.6512 -18.6512 2.8331 2.8331 6.0428 6.0428 7.4526 7.4526 7.9734 7.9734 8.8166 8.8166 9.1910 9.1910 9.8193 9.8193 12.8266 12.8266 13.0925 13.0925 13.5372 13.5372 14.5997 14.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1582 0.7581 ( 2425 PWs) bands (ev): -43.1913 -43.1913 -20.8198 -20.8198 -18.8036 -18.8036 -18.6542 -18.6542 4.1422 4.1422 5.5779 5.5779 6.5999 6.5999 8.0083 8.0083 8.3057 8.3057 9.2646 9.2646 9.4299 9.4299 12.5508 12.5508 12.9890 12.9890 13.3234 13.3234 14.6277 14.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1582 0.9662 ( 2416 PWs) bands (ev): -43.1907 -43.1907 -20.8219 -20.8219 -18.8078 -18.8078 -18.6551 -18.6551 4.7936 4.7936 5.5269 5.5269 6.2078 6.2078 7.7993 7.7993 8.1246 8.1246 9.2069 9.2069 9.2961 9.2961 12.7766 12.7766 12.8991 12.8991 13.4020 13.4020 14.5925 14.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1582-0.6986 ( 2417 PWs) bands (ev): -43.1915 -43.1915 -20.8181 -20.8181 -18.8004 -18.8004 -18.6535 -18.6535 3.7667 3.7667 5.6730 5.6730 6.8117 6.8117 7.9988 7.9988 8.4922 8.4922 9.3188 9.3188 9.4986 9.4986 12.5186 12.5186 13.0189 13.0189 13.3686 13.3686 14.5975 14.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1582-0.4905 ( 2406 PWs) bands (ev): -43.1928 -43.1928 -20.8097 -20.8097 -18.7838 -18.7838 -18.6502 -18.6502 2.4936 2.4936 6.2299 6.2299 7.7349 7.7349 7.9698 7.9698 8.9212 8.9212 9.0879 9.0879 9.9501 9.9501 12.8085 12.8085 13.0780 13.0780 13.8514 13.8514 14.6582 14.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1582-0.2824 ( 2414 PWs) bands (ev): -43.1945 -43.1945 -20.8002 -20.8002 -18.7646 -18.7646 -18.6468 -18.6468 1.5592 1.5592 6.9216 6.9216 7.8985 7.8985 8.4066 8.4066 9.0636 9.0636 9.7192 9.7192 10.0914 10.0914 12.2684 12.2684 12.9859 12.9859 14.3010 14.3010 14.8232 14.8232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1582-0.0743 ( 2418 PWs) bands (ev): -43.1956 -43.1956 -20.7944 -20.7944 -18.7525 -18.7525 -18.6450 -18.6450 1.1050 1.1050 7.1196 7.1196 8.3527 8.3527 8.6360 8.6360 9.1880 9.1880 9.5378 9.5378 10.8215 10.8215 12.4612 12.4612 13.2174 13.2174 13.4832 13.4832 13.7557 13.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3164 0.2676 ( 2409 PWs) bands (ev): -43.1941 -43.1941 -20.8029 -20.8029 -18.7703 -18.7703 -18.6475 -18.6475 1.9566 1.9566 6.1063 6.1063 7.4170 7.4170 8.4465 8.4465 9.5417 9.5417 9.9369 9.9369 10.2535 10.2535 11.8920 11.8920 13.1471 13.1471 14.1036 14.1036 15.0211 15.0211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3164 0.4757 ( 2405 PWs) bands (ev): -43.1929 -43.1929 -20.8095 -20.8095 -18.7841 -18.7841 -18.6493 -18.6493 2.8369 2.8369 5.2564 5.2564 7.3392 7.3392 8.0855 8.0855 9.2069 9.2069 9.8972 9.8972 10.1649 10.1649 12.6155 12.6155 12.9515 12.9515 14.0862 14.0862 14.6866 14.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3164 0.6838 ( 2416 PWs) bands (ev): -43.1920 -43.1920 -20.8153 -20.8153 -18.7950 -18.7950 -18.6524 -18.6524 4.0418 4.0418 4.6283 4.6283 6.8036 6.8036 8.0903 8.0903 8.9285 8.9285 9.5654 9.5654 10.0716 10.0716 12.2571 12.2571 12.8961 12.8961 13.5418 13.5418 14.7057 14.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3164 0.8919 ( 2420 PWs) bands (ev): -43.1915 -43.1915 -20.8181 -20.8181 -18.7998 -18.7998 -18.6544 -18.6544 4.2392 4.2392 5.2934 5.2934 6.4098 6.4098 7.6053 7.6053 8.7305 8.7305 9.3260 9.3260 10.0416 10.0416 12.2079 12.2079 12.5919 12.5919 13.6699 13.6699 14.8508 14.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3164 1.1000 ( 2413 PWs) bands (ev): -43.1916 -43.1916 -20.8169 -20.8169 -18.7978 -18.7978 -18.6535 -18.6535 4.3100 4.3100 4.7530 4.7530 6.5947 6.5947 7.9657 7.9657 8.7508 8.7508 9.4327 9.4327 10.0637 10.0637 12.1580 12.1580 12.8267 12.8267 13.4704 13.4704 14.7785 14.7785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3164-0.5649 ( 2405 PWs) bands (ev): -43.1924 -43.1924 -20.8123 -20.8123 -18.7894 -18.7894 -18.6505 -18.6505 3.3323 3.3323 4.9371 4.9371 7.1349 7.1349 8.0680 8.0680 9.1263 9.1263 9.8164 9.8164 10.0691 10.0691 12.6279 12.6279 12.8406 12.8406 13.8359 13.8359 14.6490 14.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3164-0.3567 ( 2416 PWs) bands (ev): -43.1937 -43.1937 -20.8056 -20.8056 -18.7761 -18.7761 -18.6480 -18.6480 2.2807 2.2807 5.7438 5.7438 7.4163 7.4163 8.2616 8.2616 9.3981 9.3981 9.9240 9.9240 10.2709 10.2709 12.1479 12.1479 13.1441 13.1441 14.1093 14.1093 15.0727 15.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3164-0.1486 ( 2411 PWs) bands (ev): -43.1945 -43.1945 -20.8001 -20.8001 -18.7641 -18.7641 -18.6473 -18.6473 1.6622 1.6622 6.4419 6.4419 7.5862 7.5862 8.7025 8.7025 9.3448 9.3448 9.8218 9.8218 10.3089 10.3089 12.0264 12.0264 13.1228 13.1228 13.9956 13.9956 14.8058 14.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3164 0.0595 ( 2410 PWs) bands (ev): -43.1947 -43.1947 -20.7989 -20.7989 -18.7614 -18.7614 -18.6474 -18.6474 1.5503 1.5503 6.5299 6.5299 7.8566 7.8566 8.8429 8.8429 9.0288 9.0288 9.6924 9.6924 10.3575 10.3575 12.4258 12.4258 13.0329 13.0329 13.8170 13.8170 14.6166 14.6166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4747 0.4013 ( 2412 PWs) bands (ev): -43.1931 -43.1931 -20.8090 -20.8090 -18.7833 -18.7833 -18.6485 -18.6485 3.1583 3.1583 4.6388 4.6388 7.0045 7.0045 8.2723 8.2723 9.2306 9.2306 10.0578 10.0578 10.8218 10.8218 12.5957 12.5957 13.3098 13.3098 13.8240 13.8240 14.4588 14.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4747 0.6094 ( 2406 PWs) bands (ev): -43.1926 -43.1926 -20.8111 -20.8111 -18.7873 -18.7873 -18.6499 -18.6499 3.7555 3.7555 4.2432 4.2432 6.8576 6.8576 8.2378 8.2378 9.1398 9.1398 9.9289 9.9289 10.7845 10.7845 12.4625 12.4625 12.8017 12.8017 14.0193 14.0193 14.5462 14.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4747 0.8176 ( 2417 PWs) bands (ev): -43.1926 -43.1926 -20.8122 -20.8122 -18.7880 -18.7880 -18.6524 -18.6524 3.2701 3.2701 5.4260 5.4260 6.6747 6.6747 7.9759 7.9759 9.0574 9.0574 9.5974 9.5974 10.4059 10.4059 12.2077 12.2077 12.7115 12.7115 13.7817 13.7817 14.9662 14.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4747 1.0257 ( 2413 PWs) bands (ev): -43.1925 -43.1925 -20.8122 -20.8122 -18.7880 -18.7880 -18.6526 -18.6526 3.2367 3.2367 5.5491 5.5491 6.6887 6.6887 7.8630 7.8630 9.1013 9.1013 9.5332 9.5332 10.3724 10.3724 12.2366 12.2366 12.6807 12.6807 13.7981 13.7981 15.0110 15.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4747 1.2338 ( 2409 PWs) bands (ev): -43.1926 -43.1926 -20.8114 -20.8114 -18.7876 -18.7876 -18.6503 -18.6503 3.6614 3.6614 4.4167 4.4167 6.8168 6.8168 8.2482 8.2482 9.1184 9.1184 9.8904 9.8904 10.7360 10.7360 12.3627 12.3627 12.7766 12.7766 13.9898 13.9898 14.6080 14.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4747-0.4311 ( 2414 PWs) bands (ev): -43.1931 -43.1931 -20.8093 -20.8093 -18.7842 -18.7842 -18.6486 -18.6486 3.2910 3.2910 4.4955 4.4955 7.0064 7.0064 8.2470 8.2470 9.2124 9.2124 10.0540 10.0540 10.8529 10.8529 12.6839 12.6839 13.2377 13.2377 13.8859 13.8859 14.3901 14.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4747-0.2230 ( 2412 PWs) bands (ev): -43.1935 -43.1935 -20.8067 -20.8067 -18.7778 -18.7778 -18.6493 -18.6493 2.5416 2.5416 5.5410 5.5410 6.9461 6.9461 8.5385 8.5385 9.1562 9.1562 10.0617 10.0617 10.3401 10.3401 12.3211 12.3211 12.9891 12.9891 14.1221 14.1221 14.6992 14.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4747-0.0149 ( 2410 PWs) bands (ev): -43.1936 -43.1936 -20.8054 -20.8054 -18.7740 -18.7740 -18.6504 -18.6504 2.2577 2.2577 6.0896 6.0896 7.2769 7.2769 8.2770 8.2770 9.1025 9.1025 9.6960 9.6960 10.1276 10.1276 12.7605 12.7605 12.8138 12.8138 14.0133 14.0133 15.1344 15.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4747 0.1932 ( 2408 PWs) bands (ev): -43.1935 -43.1935 -20.8064 -20.8064 -18.7770 -18.7770 -18.6495 -18.6495 2.4711 2.4711 5.6768 5.6768 6.9574 6.9574 8.5850 8.5850 9.0842 9.0842 10.0682 10.0682 10.2319 10.2319 12.3586 12.3586 12.9436 12.9436 14.1326 14.1326 14.7573 14.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680 0.1338 ( 2417 PWs) bands (ev): -43.1954 -43.1954 -20.7954 -20.7954 -18.7547 -18.7547 -18.6453 -18.6453 1.1817 1.1817 7.1210 7.1210 8.1459 8.1459 8.5923 8.5923 9.3878 9.3878 9.4651 9.4651 10.6754 10.6754 12.2336 12.2336 13.1793 13.1793 13.7677 13.7677 13.9918 13.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680 0.3419 ( 2410 PWs) bands (ev): -43.1941 -43.1941 -20.8027 -20.8027 -18.7698 -18.7698 -18.6477 -18.6477 1.7810 1.7810 6.7387 6.7387 7.9188 7.9188 8.2915 8.2915 8.9530 8.9530 9.4829 9.4829 10.0859 10.0859 12.4216 12.4216 12.9731 12.9731 14.3706 14.3706 15.0903 15.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680 0.5500 ( 2412 PWs) bands (ev): -43.1924 -43.1924 -20.8124 -20.8124 -18.7892 -18.7892 -18.6512 -18.6512 2.8331 2.8331 6.0428 6.0428 7.4526 7.4526 7.9734 7.9734 8.8166 8.8166 9.1910 9.1910 9.8193 9.8193 12.8266 12.8266 13.0925 13.0925 13.5372 13.5372 14.5997 14.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680 0.7581 ( 2425 PWs) bands (ev): -43.1913 -43.1913 -20.8198 -20.8198 -18.8036 -18.8036 -18.6542 -18.6542 4.1422 4.1422 5.5779 5.5779 6.5999 6.5999 8.0083 8.0083 8.3057 8.3057 9.2646 9.2646 9.4299 9.4299 12.5508 12.5508 12.9890 12.9890 13.3234 13.3234 14.6277 14.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680 0.9662 ( 2416 PWs) bands (ev): -43.1907 -43.1907 -20.8219 -20.8219 -18.8078 -18.8078 -18.6551 -18.6551 4.7936 4.7936 5.5269 5.5269 6.2078 6.2078 7.7993 7.7993 8.1246 8.1246 9.2069 9.2069 9.2961 9.2961 12.7766 12.7766 12.8991 12.8991 13.4020 13.4020 14.5925 14.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680-0.6986 ( 2417 PWs) bands (ev): -43.1915 -43.1915 -20.8181 -20.8181 -18.8004 -18.8004 -18.6535 -18.6535 3.7667 3.7667 5.6730 5.6730 6.8117 6.8117 7.9988 7.9988 8.4922 8.4922 9.3188 9.3188 9.4986 9.4986 12.5186 12.5186 13.0189 13.0189 13.3686 13.3686 14.5975 14.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680-0.4905 ( 2406 PWs) bands (ev): -43.1928 -43.1928 -20.8097 -20.8097 -18.7838 -18.7838 -18.6502 -18.6502 2.4936 2.4936 6.2299 6.2299 7.7349 7.7349 7.9698 7.9698 8.9212 8.9212 9.0879 9.0879 9.9501 9.9501 12.8085 12.8085 13.0780 13.0780 13.8514 13.8514 14.6582 14.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680-0.2824 ( 2414 PWs) bands (ev): -43.1945 -43.1945 -20.8002 -20.8002 -18.7646 -18.7646 -18.6468 -18.6468 1.5592 1.5592 6.9216 6.9216 7.8985 7.8985 8.4066 8.4066 9.0636 9.0636 9.7192 9.7192 10.0914 10.0914 12.2684 12.2684 12.9859 12.9859 14.3010 14.3010 14.8232 14.8232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0680-0.0743 ( 2418 PWs) bands (ev): -43.1956 -43.1956 -20.7944 -20.7944 -18.7525 -18.7525 -18.6450 -18.6450 1.1050 1.1050 7.1196 7.1196 8.3527 8.3527 8.6360 8.6360 9.1880 9.1880 9.5378 9.5378 10.8215 10.8215 12.4612 12.4612 13.2174 13.2174 13.4832 13.4832 13.7557 13.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902 0.2676 ( 2406 PWs) bands (ev): -43.1947 -43.1947 -20.7987 -20.7987 -18.7609 -18.7609 -18.6474 -18.6474 1.5289 1.5289 6.5419 6.5419 7.9530 7.9530 8.8262 8.8262 8.9781 8.9781 9.6540 9.6540 10.3660 10.3660 12.6023 12.6023 12.9480 12.9480 13.7621 13.7621 14.5596 14.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902 0.4757 ( 2421 PWs) bands (ev): -43.1931 -43.1931 -20.8089 -20.8089 -18.7817 -18.7817 -18.6508 -18.6508 2.4259 2.4259 6.6371 6.6371 7.1072 7.1072 8.4064 8.4064 8.7663 8.7663 9.0508 9.0508 9.8861 9.8861 12.8996 12.8996 13.2129 13.2129 13.8108 13.8108 14.5079 14.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902 0.6838 ( 2422 PWs) bands (ev): -43.1914 -43.1914 -20.8185 -20.8185 -18.8010 -18.8010 -18.6538 -18.6538 3.6746 3.6746 6.2969 6.2969 6.4527 6.4527 7.8272 7.8272 8.7180 8.7180 9.0293 9.0293 9.5157 9.5157 12.5364 12.5364 13.0423 13.0423 13.1595 13.1595 14.4340 14.4340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902 0.8919 ( 2435 PWs) bands (ev): -43.1908 -43.1908 -20.8232 -20.8232 -18.8104 -18.8104 -18.6552 -18.6552 4.7700 4.7700 6.1165 6.1165 6.1662 6.1662 6.9286 6.9286 8.7332 8.7332 9.0986 9.0986 9.2859 9.2859 12.5433 12.5433 12.8638 12.8638 13.0438 13.0438 14.3936 14.3937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902 1.1000 ( 2421 PWs) bands (ev): -43.1909 -43.1909 -20.8212 -20.8212 -18.8065 -18.8065 -18.6547 -18.6547 4.2325 4.2325 6.1550 6.1550 6.2798 6.2798 7.4524 7.4524 8.7244 8.7244 9.0029 9.0029 9.4456 9.4456 12.5475 12.5475 12.7992 12.7992 13.0971 13.0971 14.5190 14.5190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902-0.5649 ( 2411 PWs) bands (ev): -43.1922 -43.1922 -20.8134 -20.8134 -18.7907 -18.7907 -18.6523 -18.6523 2.9309 2.9309 6.5281 6.5281 6.7885 6.7885 8.1650 8.1650 8.7295 8.7295 9.0734 9.0734 9.6610 9.6610 12.7884 12.7884 13.2174 13.2174 13.5289 13.5289 14.2672 14.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902-0.3567 ( 2406 PWs) bands (ev): -43.1940 -43.1940 -20.8028 -20.8028 -18.7693 -18.7693 -18.6488 -18.6488 1.8593 1.8593 6.6271 6.6271 7.5893 7.5893 8.6886 8.6886 8.8639 8.8639 9.2770 9.2770 10.1797 10.1797 12.7506 12.7506 13.1006 13.1006 13.8466 13.8466 14.9143 14.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902-0.1486 ( 2409 PWs) bands (ev): -43.1955 -43.1955 -20.7946 -20.7946 -18.7524 -18.7524 -18.6459 -18.6459 1.2283 1.2283 6.4179 6.4179 8.3427 8.3427 9.0556 9.0556 9.1780 9.1780 9.8271 9.8271 10.8494 10.8494 12.5285 12.5285 12.7440 12.7440 13.4475 13.4475 13.9430 13.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0902 0.0595 ( 2407 PWs) bands (ev): -43.1957 -43.1957 -20.7929 -20.7929 -18.7489 -18.7489 -18.6453 -18.6453 1.1139 1.1139 6.3606 6.3606 8.4993 8.4993 9.2571 9.2571 9.3080 9.3080 9.6879 9.6879 11.2750 11.2750 12.5631 12.5631 12.6768 12.6768 13.0947 13.0947 13.5982 13.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1917 0.1917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484 0.4013 ( 2411 PWs) bands (ev): -43.1936 -43.1936 -20.8059 -20.8059 -18.7755 -18.7755 -18.6499 -18.6499 2.3598 2.3598 5.9003 5.9003 7.0302 7.0302 8.5938 8.5938 8.9769 8.9769 9.9953 9.9953 10.1067 10.1067 12.4899 12.4899 12.8844 12.8844 14.0946 14.0946 14.9145 14.9145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484 0.6094 ( 2415 PWs) bands (ev): -43.1920 -43.1920 -20.8151 -20.8151 -18.7942 -18.7942 -18.6527 -18.6527 3.4781 3.4781 5.4090 5.4090 7.1026 7.1026 7.8531 7.8531 8.9540 8.9540 9.1488 9.1488 10.0307 10.0307 12.2355 12.2355 12.9330 12.9330 13.8800 13.8800 14.2462 14.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484 0.8176 ( 2421 PWs) bands (ev): -43.1910 -43.1910 -20.8210 -20.8210 -18.8060 -18.8060 -18.6547 -18.6547 4.5731 4.5731 5.2718 5.2718 6.5703 6.5703 7.7067 7.7067 8.4662 8.4662 9.0159 9.0159 9.8860 9.8860 12.0664 12.0664 12.9639 12.9639 13.1084 13.1084 14.3892 14.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484 1.0257 ( 2426 PWs) bands (ev): -43.1910 -43.1910 -20.8214 -20.8214 -18.8068 -18.8068 -18.6548 -18.6548 4.6249 4.6249 5.3796 5.3796 6.4624 6.4624 7.6188 7.6188 8.4837 8.4837 9.0191 9.0191 9.8671 9.8671 12.0648 12.0648 12.9665 12.9665 13.0659 13.0659 14.4319 14.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484 1.2338 ( 2420 PWs) bands (ev): -43.1919 -43.1919 -20.8162 -20.8162 -18.7964 -18.7964 -18.6531 -18.6531 3.6590 3.6590 5.3377 5.3377 7.0633 7.0633 7.8493 7.8493 8.9291 8.9291 9.0272 9.0272 10.0189 10.0189 12.1685 12.1685 12.9444 12.9444 13.7627 13.7627 14.2360 14.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484-0.4311 ( 2408 PWs) bands (ev): -43.1933 -43.1933 -20.8072 -20.8072 -18.7783 -18.7783 -18.6503 -18.6503 2.4982 2.4982 5.8568 5.8568 7.0204 7.0204 8.4420 8.4420 8.9665 8.9665 9.9283 9.9283 10.0611 10.0611 12.5912 12.5912 12.8105 12.8105 14.0813 14.0813 14.8539 14.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484-0.2230 ( 2403 PWs) bands (ev): -43.1947 -43.1947 -20.7986 -20.7986 -18.7602 -18.7602 -18.6480 -18.6480 1.7167 1.7167 5.8408 5.8408 7.5369 7.5369 9.1044 9.1044 9.4296 9.4296 10.0976 10.0976 10.5938 10.5938 11.9199 11.9199 13.1128 13.1128 13.6855 13.6855 14.6175 14.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484-0.0149 ( 2409 PWs) bands (ev): -43.1955 -43.1955 -20.7946 -20.7946 -18.7518 -18.7518 -18.6471 -18.6471 1.4206 1.4206 5.6946 5.6946 8.2213 8.2213 9.2774 9.2774 9.4302 9.4302 10.1590 10.1590 11.0084 11.0084 12.2958 12.2958 12.4637 12.4637 13.3272 13.3272 14.2398 14.2398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2484 0.1932 ( 2404 PWs) bands (ev): -43.1949 -43.1949 -20.7976 -20.7976 -18.7582 -18.7582 -18.6477 -18.6477 1.6433 1.6433 5.8092 5.8092 7.6618 7.6618 9.1338 9.1338 9.4979 9.4979 10.1185 10.1185 10.6695 10.6695 11.8789 11.8789 13.1244 13.1244 13.5501 13.5501 14.5481 14.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067 0.5351 ( 2408 PWs) bands (ev): -43.1926 -43.1926 -20.8116 -20.8116 -18.7878 -18.7878 -18.6507 -18.6507 3.5747 3.5747 4.5935 4.5935 6.7772 6.7772 8.2529 8.2529 9.0904 9.0904 9.8488 9.8488 10.6797 10.6797 12.2855 12.2855 12.7584 12.7584 13.9465 13.9465 14.6737 14.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067 0.7432 ( 2412 PWs) bands (ev): -43.1917 -43.1917 -20.8164 -20.8164 -18.7970 -18.7970 -18.6529 -18.6529 3.9394 3.9394 4.8863 4.8863 7.2488 7.2488 7.6833 7.6833 9.0060 9.0060 9.0869 9.0869 10.1321 10.1321 12.0394 12.0394 12.9209 12.9209 13.8133 13.8133 14.2193 14.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067 0.9513 ( 2411 PWs) bands (ev): -43.1914 -43.1914 -20.8180 -20.8180 -18.7998 -18.7998 -18.6539 -18.6539 3.7481 3.7481 5.9428 5.9428 6.4689 6.4689 8.0966 8.0966 8.5904 8.5904 8.8984 8.8984 9.8826 9.8826 12.2527 12.2527 12.9891 12.9891 13.3880 13.3880 14.3930 14.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067 1.1594 ( 2408 PWs) bands (ev): -43.1918 -43.1918 -20.8159 -20.8159 -18.7961 -18.7961 -18.6526 -18.6526 3.9983 3.9983 4.6974 4.6974 7.3210 7.3210 7.6264 7.6264 9.0372 9.0372 9.2012 9.2012 10.2121 10.2121 12.0109 12.0109 12.9105 12.9105 13.8830 13.8830 14.2386 14.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067 1.3675 ( 2412 PWs) bands (ev): -43.1928 -43.1928 -20.8107 -20.8107 -18.7860 -18.7860 -18.6504 -18.6504 3.4186 3.4186 4.7032 4.7032 6.6738 6.6738 8.3900 8.3900 9.1009 9.1009 9.9203 9.9203 10.7192 10.7192 12.4155 12.4155 12.6839 12.6839 13.9736 13.9736 14.7131 14.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067-0.2973 ( 2404 PWs) bands (ev): -43.1938 -43.1938 -20.8043 -20.8043 -18.7724 -18.7724 -18.6493 -18.6493 2.5273 2.5273 5.3404 5.3404 6.4131 6.4131 9.1692 9.1692 9.3989 9.3989 10.0885 10.0885 10.7986 10.7986 11.9947 11.9947 13.1384 13.1384 14.0827 14.0827 14.5560 14.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067-0.0892 ( 2401 PWs) bands (ev): -43.1945 -43.1945 -20.7999 -20.7999 -18.7623 -18.7623 -18.6496 -18.6496 2.0731 2.0731 5.2577 5.2577 7.3745 7.3745 8.8828 8.8828 9.5548 9.5548 10.3366 10.3366 10.6353 10.6353 12.0611 12.0611 12.6816 12.6816 14.2713 14.2713 14.7812 14.7812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067 0.1189 ( 2407 PWs) bands (ev): -43.1945 -43.1945 -20.8003 -20.8003 -18.7632 -18.7632 -18.6496 -18.6496 2.1086 2.1086 5.2756 5.2756 7.2184 7.2184 9.0192 9.0192 9.5145 9.5145 10.3045 10.3045 10.6566 10.6566 12.0076 12.0076 12.7656 12.7656 14.2273 14.2273 14.7008 14.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4067 0.3270 ( 2407 PWs) bands (ev): -43.1937 -43.1937 -20.8051 -20.8051 -18.7743 -18.7743 -18.6493 -18.6493 2.6299 2.6299 5.2994 5.2994 6.3647 6.3647 9.1079 9.1079 9.3272 9.3272 10.0933 10.0933 10.8035 10.8035 12.0698 12.0698 13.1043 13.1043 14.1051 14.1051 14.5809 14.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427-0.2676 ( 2409 PWs) bands (ev): -43.1926 -43.1926 -20.8114 -20.8114 -18.7877 -18.7877 -18.6501 -18.6501 3.1609 3.1609 5.0373 5.0373 7.2137 7.2137 8.0640 8.0640 9.1534 9.1534 9.8606 9.8606 10.0884 10.0884 12.7311 12.7311 12.7990 12.7990 13.9249 13.9249 14.6462 14.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427-0.0595 ( 2413 PWs) bands (ev): -43.1925 -43.1925 -20.8119 -20.8119 -18.7878 -18.7878 -18.6517 -18.6517 2.7763 2.7763 6.3256 6.3256 7.1141 7.1141 8.1306 8.1306 8.8190 8.8190 9.1259 9.1259 9.7372 9.7372 12.8310 12.8310 13.1180 13.1180 13.7604 13.7604 14.2876 14.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427 0.1486 ( 2413 PWs) bands (ev): -43.1925 -43.1925 -20.8118 -20.8118 -18.7879 -18.7879 -18.6512 -18.6512 2.8825 2.8825 5.7699 5.7699 7.5564 7.5564 7.7686 7.7686 9.0119 9.0119 9.4360 9.4360 9.7734 9.7734 12.7622 12.7622 12.8921 12.8921 13.9480 13.9480 14.3907 14.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427 0.3567 ( 2405 PWs) bands (ev): -43.1927 -43.1927 -20.8108 -20.8108 -18.7870 -18.7870 -18.6494 -18.6494 3.4652 3.4652 4.5332 4.5332 6.8010 6.8010 8.4167 8.4167 9.1787 9.1787 9.9393 9.9393 10.5611 10.5611 12.8324 12.8324 12.8798 12.8798 13.8252 13.8252 14.6979 14.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427 0.5649 ( 2407 PWs) bands (ev): -43.1931 -43.1931 -20.8088 -20.8088 -18.7826 -18.7826 -18.6493 -18.6493 3.5726 3.5726 4.4251 4.4251 6.0188 6.0188 9.1020 9.1020 9.2238 9.2238 10.0375 10.0375 11.0356 11.0356 12.5217 12.5217 13.1064 13.1064 13.9762 13.9762 14.7281 14.7281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427-1.1000 ( 2416 PWs) bands (ev): -43.1936 -43.1936 -20.8066 -20.8066 -18.7764 -18.7764 -18.6513 -18.6513 3.0016 3.0016 5.0310 5.0310 6.2374 6.2374 8.5774 8.5774 9.5370 9.5370 10.1732 10.1732 10.8797 10.8797 12.1676 12.1676 12.5796 12.5796 13.9388 13.9388 15.4880 15.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427-0.8919 ( 2409 PWs) bands (ev): -43.1936 -43.1936 -20.8060 -20.8060 -18.7744 -18.7744 -18.6521 -18.6521 2.8706 2.8706 5.0039 5.0039 6.9509 6.9509 7.8266 7.8266 9.7605 9.7605 10.1759 10.1759 10.7760 10.7760 11.9921 11.9921 12.5677 12.5677 13.9776 13.9776 15.6912 15.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427-0.6838 ( 2408 PWs) bands (ev): -43.1933 -43.1933 -20.8075 -20.8075 -18.7789 -18.7789 -18.6503 -18.6503 3.1953 3.1953 4.9238 4.9238 5.9127 5.9127 9.0117 9.0117 9.3648 9.3648 10.0947 10.0947 10.9846 10.9846 12.3040 12.3040 12.7330 12.7330 13.9610 13.9610 15.2213 15.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5427-0.4757 ( 2411 PWs) bands (ev): -43.1930 -43.1930 -20.8098 -20.8098 -18.7849 -18.7849 -18.6490 -18.6490 3.9118 3.9118 4.0139 4.0139 6.3058 6.3058 8.8562 8.8562 9.1929 9.1929 10.0152 10.0152 10.9448 10.9448 12.7503 12.7503 13.1726 13.1726 13.8483 13.8483 14.5746 14.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845-0.1338 ( 2412 PWs) bands (ev): -43.1936 -43.1936 -20.8055 -20.8055 -18.7753 -18.7753 -18.6487 -18.6487 2.0403 2.0403 6.5344 6.5344 7.9481 7.9481 8.1153 8.1153 8.9183 8.9183 9.2424 9.2424 10.0725 10.0725 12.5951 12.5951 13.0029 13.0029 14.3240 14.3240 14.9804 14.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845 0.0743 ( 2409 PWs) bands (ev): -43.1936 -43.1936 -20.8051 -20.8051 -18.7743 -18.7743 -18.6489 -18.6489 1.9665 1.9665 6.8846 6.8846 7.7539 7.7539 8.3562 8.3562 8.6997 8.6997 9.0653 9.0653 10.0715 10.0715 12.8054 12.8054 13.1085 13.1085 13.9977 13.9977 14.9393 14.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845 0.2824 ( 2408 PWs) bands (ev): -43.1933 -43.1933 -20.8071 -20.8071 -18.7796 -18.7796 -18.6480 -18.6480 2.4039 2.4039 5.6832 5.6832 7.3755 7.3755 8.4119 8.4119 9.3914 9.3914 9.6227 9.6227 10.1750 10.1750 12.3959 12.3959 12.9901 12.9901 14.4594 14.4594 14.9782 14.9782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845 0.4905 ( 2405 PWs) bands (ev): -43.1929 -43.1929 -20.8100 -20.8100 -18.7855 -18.7855 -18.6486 -18.6486 3.3023 3.3023 4.7134 4.7134 6.4236 6.4236 8.9520 8.9520 9.2359 9.2359 9.8405 9.8405 10.6078 10.6078 12.8275 12.8275 13.3168 13.3168 13.8051 13.8051 14.4751 14.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845 0.6986 ( 2415 PWs) bands (ev): -43.1926 -43.1926 -20.8119 -20.8119 -18.7880 -18.7880 -18.6516 -18.6516 4.0622 4.0622 4.4866 4.4866 5.8405 5.8405 8.5290 8.5290 9.4008 9.4008 9.8855 9.8855 10.6181 10.6181 12.4995 12.4995 12.7190 12.7190 13.3941 13.3941 15.0671 15.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845-0.9662 ( 2419 PWs) bands (ev): -43.1925 -43.1925 -20.8126 -20.8126 -18.7880 -18.7880 -18.6538 -18.6538 3.8123 3.8123 4.9490 4.9490 6.5688 6.5688 7.1630 7.1630 9.7110 9.7110 9.7944 9.7944 10.5608 10.5608 12.0010 12.0010 12.5335 12.5335 13.3787 13.3787 15.7883 15.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845-0.7581 ( 2411 PWs) bands (ev): -43.1925 -43.1925 -20.8122 -20.8122 -18.7881 -18.7881 -18.6525 -18.6525 3.9539 3.9539 4.7455 4.7455 5.8713 5.8713 8.1836 8.1836 9.4836 9.4836 9.8850 9.8850 10.5948 10.5948 12.2888 12.2888 12.6594 12.6594 13.3573 13.3573 15.2348 15.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845-0.5500 ( 2409 PWs) bands (ev): -43.1928 -43.1928 -20.8107 -20.8107 -18.7866 -18.7866 -18.6493 -18.6493 3.6250 3.6250 4.4972 4.4972 6.1955 6.1955 8.9794 8.9794 9.2357 9.2357 9.8575 9.8575 10.6426 10.6426 12.8385 12.8385 13.1966 13.1966 13.5902 13.5902 14.6450 14.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3845-0.3419 ( 2407 PWs) bands (ev): -43.1932 -43.1932 -20.8079 -20.8079 -18.7815 -18.7815 -18.6479 -18.6479 2.6175 2.6175 5.3751 5.3751 7.0910 7.0910 8.5827 8.5827 9.3705 9.3705 9.7479 9.7479 10.3134 10.3134 12.4993 12.4993 13.0684 13.0684 14.3578 14.3578 14.8021 14.8021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2262 0.0000 ( 2417 PWs) bands (ev): -43.1949 -43.1949 -20.7984 -20.7984 -18.7608 -18.7608 -18.6464 -18.6464 1.3574 1.3574 7.8322 7.8322 7.8887 7.8887 8.2519 8.2519 8.5662 8.5662 9.8770 9.8770 9.9397 9.9397 12.9871 12.9871 13.2756 13.2756 13.3058 13.3058 14.3696 14.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2262 0.2081 ( 2413 PWs) bands (ev): -43.1944 -43.1944 -20.8011 -20.8011 -18.7668 -18.7668 -18.6465 -18.6465 1.6217 1.6217 6.7875 6.7875 8.1118 8.1118 8.1322 8.1322 9.2865 9.2865 9.7629 9.7629 9.9423 9.9423 12.0956 12.0956 12.8522 12.8522 15.0145 15.0145 15.0690 15.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2262 0.4162 ( 2405 PWs) bands (ev): -43.1932 -43.1932 -20.8074 -20.8074 -18.7801 -18.7801 -18.6480 -18.6480 2.3867 2.3867 5.7930 5.7930 7.3006 7.3006 8.6739 8.6739 9.2973 9.2973 9.3923 9.3923 10.1360 10.1360 12.4773 12.4773 12.9300 12.9300 14.4792 14.4792 15.1980 15.1981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2262 0.6243 ( 2417 PWs) bands (ev): -43.1923 -43.1923 -20.8139 -20.8139 -18.7924 -18.7924 -18.6514 -18.6514 3.5521 3.5521 5.1006 5.1006 6.4759 6.4759 8.6404 8.6404 9.1400 9.1400 9.3232 9.3232 10.0261 10.0261 12.8649 12.8649 12.9740 12.9740 13.2150 13.2150 14.9231 14.9231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2262 0.8324 ( 2415 PWs) bands (ev): -43.1915 -43.1915 -20.8177 -20.8177 -18.7991 -18.7991 -18.6543 -18.6543 4.7190 4.7190 4.7526 4.7526 6.2042 6.2042 7.5719 7.5719 9.2429 9.2429 9.4258 9.4258 9.6478 9.6478 12.3938 12.3938 12.9956 12.9956 13.1716 13.1716 15.0825 15.0826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360 0.2676 ( 2409 PWs) bands (ev): -43.1941 -43.1941 -20.8029 -20.8029 -18.7703 -18.7703 -18.6475 -18.6475 1.9566 1.9566 6.1063 6.1063 7.4170 7.4170 8.4465 8.4465 9.5417 9.5417 9.9369 9.9369 10.2535 10.2535 11.8920 11.8920 13.1471 13.1471 14.1036 14.1036 15.0211 15.0211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360 0.4757 ( 2405 PWs) bands (ev): -43.1929 -43.1929 -20.8095 -20.8095 -18.7841 -18.7841 -18.6493 -18.6493 2.8369 2.8369 5.2564 5.2564 7.3392 7.3392 8.0855 8.0855 9.2069 9.2069 9.8972 9.8972 10.1649 10.1649 12.6155 12.6155 12.9515 12.9515 14.0862 14.0862 14.6866 14.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360 0.6838 ( 2416 PWs) bands (ev): -43.1920 -43.1920 -20.8153 -20.8153 -18.7950 -18.7950 -18.6524 -18.6524 4.0418 4.0418 4.6283 4.6283 6.8036 6.8036 8.0903 8.0903 8.9285 8.9285 9.5654 9.5654 10.0716 10.0716 12.2571 12.2571 12.8961 12.8961 13.5418 13.5418 14.7057 14.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360 0.8919 ( 2420 PWs) bands (ev): -43.1915 -43.1915 -20.8181 -20.8181 -18.7998 -18.7998 -18.6544 -18.6544 4.2392 4.2392 5.2934 5.2934 6.4098 6.4098 7.6053 7.6053 8.7305 8.7305 9.3260 9.3260 10.0416 10.0416 12.2079 12.2079 12.5919 12.5919 13.6699 13.6699 14.8508 14.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360 1.1000 ( 2413 PWs) bands (ev): -43.1916 -43.1916 -20.8169 -20.8169 -18.7978 -18.7978 -18.6535 -18.6535 4.3100 4.3100 4.7530 4.7530 6.5947 6.5947 7.9657 7.9657 8.7508 8.7508 9.4327 9.4327 10.0637 10.0637 12.1580 12.1580 12.8267 12.8267 13.4704 13.4704 14.7785 14.7785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360-0.5649 ( 2405 PWs) bands (ev): -43.1924 -43.1924 -20.8123 -20.8123 -18.7894 -18.7894 -18.6505 -18.6505 3.3323 3.3323 4.9371 4.9371 7.1349 7.1349 8.0680 8.0680 9.1263 9.1263 9.8164 9.8164 10.0691 10.0691 12.6279 12.6279 12.8406 12.8406 13.8359 13.8359 14.6490 14.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360-0.3567 ( 2416 PWs) bands (ev): -43.1937 -43.1937 -20.8056 -20.8056 -18.7761 -18.7761 -18.6480 -18.6480 2.2807 2.2807 5.7438 5.7438 7.4163 7.4163 8.2616 8.2616 9.3981 9.3981 9.9240 9.9240 10.2709 10.2709 12.1479 12.1479 13.1441 13.1441 14.1093 14.1093 15.0727 15.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360-0.1486 ( 2411 PWs) bands (ev): -43.1945 -43.1945 -20.8001 -20.8001 -18.7641 -18.7641 -18.6473 -18.6473 1.6622 1.6622 6.4419 6.4419 7.5862 7.5862 8.7025 8.7025 9.3448 9.3448 9.8218 9.8218 10.3089 10.3089 12.0264 12.0264 13.1228 13.1228 13.9956 13.9956 14.8058 14.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1360 0.0595 ( 2410 PWs) bands (ev): -43.1947 -43.1947 -20.7989 -20.7989 -18.7614 -18.7614 -18.6474 -18.6474 1.5503 1.5503 6.5299 6.5299 7.8566 7.8566 8.8429 8.8429 9.0288 9.0288 9.6924 9.6924 10.3575 10.3575 12.4258 12.4258 13.0329 13.0329 13.8170 13.8170 14.6166 14.6166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222 0.4013 ( 2411 PWs) bands (ev): -43.1936 -43.1936 -20.8059 -20.8059 -18.7755 -18.7755 -18.6499 -18.6499 2.3598 2.3598 5.9003 5.9003 7.0302 7.0302 8.5938 8.5938 8.9769 8.9769 9.9953 9.9953 10.1067 10.1067 12.4899 12.4899 12.8844 12.8844 14.0946 14.0946 14.9145 14.9145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222 0.6094 ( 2415 PWs) bands (ev): -43.1920 -43.1920 -20.8151 -20.8151 -18.7942 -18.7942 -18.6527 -18.6527 3.4781 3.4781 5.4090 5.4090 7.1026 7.1026 7.8531 7.8531 8.9540 8.9540 9.1488 9.1488 10.0307 10.0307 12.2355 12.2355 12.9330 12.9330 13.8800 13.8800 14.2462 14.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222 0.8176 ( 2421 PWs) bands (ev): -43.1910 -43.1910 -20.8210 -20.8210 -18.8060 -18.8060 -18.6547 -18.6547 4.5731 4.5731 5.2718 5.2718 6.5703 6.5703 7.7067 7.7067 8.4662 8.4662 9.0159 9.0159 9.8860 9.8860 12.0664 12.0664 12.9639 12.9639 13.1084 13.1084 14.3892 14.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222 1.0257 ( 2426 PWs) bands (ev): -43.1910 -43.1910 -20.8214 -20.8214 -18.8068 -18.8068 -18.6548 -18.6548 4.6249 4.6249 5.3796 5.3796 6.4624 6.4624 7.6188 7.6188 8.4837 8.4837 9.0191 9.0191 9.8671 9.8671 12.0648 12.0648 12.9665 12.9665 13.0659 13.0659 14.4319 14.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222 1.2338 ( 2420 PWs) bands (ev): -43.1919 -43.1919 -20.8162 -20.8162 -18.7964 -18.7964 -18.6531 -18.6531 3.6590 3.6590 5.3377 5.3377 7.0633 7.0633 7.8493 7.8493 8.9291 8.9291 9.0272 9.0272 10.0189 10.0189 12.1685 12.1685 12.9444 12.9444 13.7627 13.7627 14.2360 14.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222-0.4311 ( 2408 PWs) bands (ev): -43.1933 -43.1933 -20.8072 -20.8072 -18.7783 -18.7783 -18.6503 -18.6503 2.4982 2.4982 5.8568 5.8568 7.0204 7.0204 8.4420 8.4420 8.9665 8.9665 9.9283 9.9283 10.0611 10.0611 12.5912 12.5912 12.8105 12.8105 14.0813 14.0813 14.8539 14.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222-0.2230 ( 2403 PWs) bands (ev): -43.1947 -43.1947 -20.7986 -20.7986 -18.7602 -18.7602 -18.6480 -18.6480 1.7167 1.7167 5.8408 5.8408 7.5369 7.5369 9.1044 9.1044 9.4296 9.4296 10.0976 10.0976 10.5938 10.5938 11.9199 11.9199 13.1128 13.1128 13.6855 13.6855 14.6175 14.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222-0.0149 ( 2409 PWs) bands (ev): -43.1955 -43.1955 -20.7946 -20.7946 -18.7518 -18.7518 -18.6471 -18.6471 1.4206 1.4206 5.6946 5.6946 8.2213 8.2213 9.2774 9.2774 9.4302 9.4302 10.1590 10.1590 11.0084 11.0084 12.2958 12.2958 12.4637 12.4637 13.3272 13.3272 14.2398 14.2398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0222 0.1932 ( 2404 PWs) bands (ev): -43.1949 -43.1949 -20.7976 -20.7976 -18.7582 -18.7582 -18.6477 -18.6477 1.6433 1.6433 5.8092 5.8092 7.6618 7.6618 9.1338 9.1338 9.4979 9.4979 10.1185 10.1185 10.6695 10.6695 11.8789 11.8789 13.1244 13.1244 13.5501 13.5501 14.5481 14.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804 0.5351 ( 2408 PWs) bands (ev): -43.1924 -43.1924 -20.8123 -20.8123 -18.7879 -18.7879 -18.6529 -18.6529 3.1936 3.1936 5.7192 5.7192 6.7508 6.7508 7.6503 7.6503 9.2479 9.2479 9.3656 9.3656 10.3296 10.3296 12.3130 12.3130 12.5973 12.5973 13.8557 13.8557 15.1034 15.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804 0.7432 ( 2426 PWs) bands (ev): -43.1911 -43.1911 -20.8205 -20.8205 -18.8049 -18.8049 -18.6547 -18.6547 4.3934 4.3934 5.6001 5.6001 6.2862 6.2862 7.9436 7.9436 8.2629 8.2629 9.0541 9.0541 9.9561 9.9561 12.0593 12.0593 12.8734 12.8734 13.3087 13.3087 14.5138 14.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804 0.9513 ( 2440 PWs) bands (ev): -43.1908 -43.1908 -20.8233 -20.8233 -18.8107 -18.8107 -18.6553 -18.6553 4.8601 4.8601 6.1135 6.1135 6.1517 6.1517 6.7028 6.7028 8.8443 8.8443 9.0005 9.0005 9.7091 9.7091 11.9554 11.9554 12.8922 12.8922 13.0371 13.0371 14.5397 14.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804 1.1594 ( 2427 PWs) bands (ev): -43.1913 -43.1913 -20.8196 -20.8196 -18.8031 -18.8031 -18.6546 -18.6546 4.2299 4.2299 5.6053 5.6053 6.3344 6.3344 8.1312 8.1312 8.1705 8.1705 9.0734 9.0734 10.0202 10.0202 12.0516 12.0516 12.8342 12.8342 13.4690 13.4690 14.4859 14.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804 1.3675 ( 2407 PWs) bands (ev): -43.1926 -43.1926 -20.8108 -20.8108 -18.7849 -18.7849 -18.6526 -18.6526 3.0337 3.0337 5.7031 5.7031 6.8389 6.8389 7.6627 7.6627 9.2887 9.2887 9.5301 9.5301 10.3483 10.3483 12.4179 12.4179 12.5567 12.5567 13.8470 13.8470 15.2683 15.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804-0.2973 ( 2412 PWs) bands (ev): -43.1945 -43.1945 -20.8007 -20.8007 -18.7638 -18.7638 -18.6501 -18.6501 2.1230 2.1230 5.2982 5.2982 7.5503 7.5503 8.4511 8.4511 9.5865 9.5865 10.3528 10.3528 10.5035 10.5035 12.2209 12.2209 12.5931 12.5931 14.4060 14.4060 15.1200 15.1200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804-0.0892 ( 2392 PWs) bands (ev): -43.1954 -43.1954 -20.7942 -20.7942 -18.7501 -18.7501 -18.6482 -18.6482 1.6574 1.6574 4.9606 4.9606 8.2020 8.2020 9.5076 9.5076 9.6784 9.6784 10.4246 10.4246 11.2429 11.2429 12.0056 12.0056 12.1638 12.1638 13.1887 13.1887 14.6058 14.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7150 0.7150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804 0.1189 ( 2394 PWs) bands (ev): -43.1953 -43.1953 -20.7947 -20.7947 -18.7512 -18.7512 -18.6484 -18.6484 1.6939 1.6939 4.9885 4.9885 8.1341 8.1341 9.3982 9.3982 9.6841 9.6841 10.4130 10.4130 11.1398 11.1398 12.0182 12.0182 12.2281 12.2281 13.3579 13.3579 14.6718 14.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1804 0.3270 ( 2409 PWs) bands (ev): -43.1942 -43.1942 -20.8021 -20.8021 -18.7666 -18.7666 -18.6504 -18.6504 2.2280 2.2280 5.3664 5.3664 7.4429 7.4429 8.2901 8.2901 9.5481 9.5481 10.3346 10.3346 10.3999 10.3999 12.2711 12.2711 12.6398 12.6398 14.3533 14.3533 15.1781 15.1781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386 0.6689 ( 2419 PWs) bands (ev): -43.1916 -43.1916 -20.8173 -20.8173 -18.7985 -18.7985 -18.6538 -18.6538 4.2949 4.2949 4.9036 4.9036 6.5382 6.5382 7.8749 7.8749 8.7270 8.7270 9.4001 9.4001 10.0570 10.0570 12.1568 12.1568 12.7718 12.7718 13.5050 13.5050 14.7988 14.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386 0.8770 ( 2423 PWs) bands (ev): -43.1909 -43.1909 -20.8217 -20.8217 -18.8074 -18.8074 -18.6548 -18.6548 4.4160 4.4160 5.8359 5.8359 6.4235 6.4235 7.4348 7.4348 8.6026 8.6026 9.0811 9.0811 9.4516 9.4516 12.5384 12.5384 12.8248 12.8248 13.0675 13.0675 14.4995 14.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386 1.0851 ( 2418 PWs) bands (ev): -43.1910 -43.1910 -20.8205 -20.8205 -18.8049 -18.8049 -18.6545 -18.6545 4.4772 4.4772 5.2750 5.2750 6.5688 6.5688 7.9392 7.9392 8.2538 8.2538 9.2062 9.2062 9.6407 9.6407 12.3825 12.3825 12.9550 12.9550 13.1449 13.1449 14.5187 14.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386 1.2932 ( 2416 PWs) bands (ev): -43.1922 -43.1922 -20.8141 -20.8141 -18.7918 -18.7918 -18.6531 -18.6531 3.8228 3.8228 5.0422 5.0422 6.3654 6.3654 7.8731 7.8731 9.1359 9.1359 9.6353 9.6353 10.4492 10.4492 12.1020 12.1020 12.6259 12.6259 13.5632 13.5632 15.1842 15.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386 1.5013 ( 2412 PWs) bands (ev): -43.1938 -43.1938 -20.8051 -20.8051 -18.7729 -18.7729 -18.6513 -18.6513 2.8348 2.8348 4.9596 4.9596 6.5103 6.5103 8.5167 8.5167 9.6593 9.6593 10.2581 10.2581 10.8586 10.8586 12.0504 12.0504 12.5830 12.5830 14.1124 14.1124 15.5498 15.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386-0.1635 ( 2397 PWs) bands (ev): -43.1949 -43.1949 -20.7976 -20.7976 -18.7568 -18.7568 -18.6501 -18.6501 2.2329 2.2329 4.4883 4.4883 7.4900 7.4900 9.4216 9.4216 9.7676 9.7676 10.4594 10.4594 11.0307 11.0307 11.7161 11.7161 12.3372 12.3372 14.2452 14.2452 15.0084 15.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386 0.0446 ( 2397 PWs) bands (ev): -43.1952 -43.1952 -20.7956 -20.7956 -18.7524 -18.7524 -18.6498 -18.6498 2.0946 2.0946 4.3654 4.3654 7.9441 7.9441 9.3644 9.3644 9.9347 9.9347 10.5522 10.5522 11.1348 11.1348 11.6452 11.6452 12.0900 12.0900 13.9405 13.9405 15.2368 15.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386 0.2527 ( 2395 PWs) bands (ev): -43.1944 -43.1944 -20.8003 -20.8003 -18.7627 -18.7627 -18.6505 -18.6505 2.4372 2.4372 4.6633 4.6633 7.0488 7.0488 9.0558 9.0558 9.8109 9.8109 10.4064 10.4064 10.9384 10.9384 11.8088 11.8088 12.5090 12.5090 14.7030 14.7030 14.7602 14.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3386 0.4608 ( 2423 PWs) bands (ev): -43.1932 -43.1932 -20.8090 -20.8090 -18.7813 -18.7813 -18.6521 -18.6521 3.2183 3.2183 5.1239 5.1239 6.2712 6.2712 8.1700 8.1700 9.4676 9.4676 10.0183 10.0183 10.7892 10.7892 12.1931 12.1931 12.5233 12.5233 13.6934 13.6934 15.4880 15.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107-0.1338 ( 2413 PWs) bands (ev): -43.1916 -43.1916 -20.8171 -20.8171 -18.7984 -18.7984 -18.6531 -18.6531 3.5749 3.5749 5.7329 5.7329 6.9283 6.9283 7.9915 7.9915 8.5721 8.5721 9.3307 9.3307 9.5461 9.5461 12.5483 12.5483 13.0333 13.0333 13.3916 13.3916 14.5846 14.5846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107 0.0743 ( 2414 PWs) bands (ev): -43.1915 -43.1915 -20.8176 -20.8176 -18.7994 -18.7994 -18.6534 -18.6534 3.5063 3.5063 6.1291 6.1291 6.9261 6.9261 7.7165 7.7165 8.5736 8.5736 9.2742 9.2742 9.4752 9.4752 12.4545 12.4545 13.1575 13.1575 13.4240 13.4240 14.4525 14.4525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107 0.2824 ( 2414 PWs) bands (ev): -43.1921 -43.1921 -20.8147 -20.8147 -18.7938 -18.7938 -18.6521 -18.6521 3.9049 3.9049 4.7981 4.7981 6.4291 6.4291 8.4090 8.4090 9.0391 9.0391 9.6427 9.6427 9.9603 9.9603 12.6204 12.6204 12.8863 12.8863 13.3148 13.3148 14.9568 14.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107 0.4905 ( 2405 PWs) bands (ev): -43.1930 -43.1930 -20.8091 -20.8091 -18.7823 -18.7823 -18.6507 -18.6507 3.7340 3.7340 4.5971 4.5971 5.5718 5.5718 8.9117 8.9117 9.5551 9.5551 10.0297 10.0297 10.9869 10.9869 12.4403 12.4403 12.7799 12.7799 13.7455 13.7455 14.7701 14.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107 0.6986 ( 2397 PWs) bands (ev): -43.1940 -43.1940 -20.8031 -20.8031 -18.7689 -18.7689 -18.6508 -18.6508 3.0529 3.0529 4.3652 4.3652 6.2252 6.2252 9.4165 9.4165 9.6287 9.6287 10.3442 10.3442 11.1879 11.1879 11.8879 11.8879 12.5312 12.5312 14.4008 14.4008 15.4302 15.4302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107-0.9662 ( 2395 PWs) bands (ev): -43.1944 -43.1944 -20.8001 -20.8001 -18.7615 -18.7615 -18.6516 -18.6516 2.7756 2.7756 4.0763 4.0763 7.4470 7.4470 8.3805 8.3805 10.3480 10.3480 10.6141 10.6141 11.1076 11.1076 11.3031 11.3031 12.2585 12.2585 15.2791 15.2791 15.4607 15.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107-0.7581 ( 2396 PWs) bands (ev): -43.1942 -43.1942 -20.8018 -20.8018 -18.7658 -18.7658 -18.6511 -18.6511 2.9305 2.9305 4.2416 4.2416 6.5922 6.5922 9.1583 9.1583 9.8422 9.8422 10.4514 10.4514 11.1712 11.1712 11.7453 11.7453 12.3876 12.3876 14.6348 14.6348 15.4221 15.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107-0.5500 ( 2400 PWs) bands (ev): -43.1933 -43.1933 -20.8073 -20.8073 -18.7784 -18.7784 -18.6505 -18.6505 3.5013 3.5013 4.6560 4.6560 5.5619 5.5619 9.0902 9.0902 9.6458 9.6458 10.1111 10.1111 11.1110 11.1110 12.2581 12.2581 12.7941 12.7941 14.0280 14.0280 14.7594 14.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6107-0.3419 ( 2419 PWs) bands (ev): -43.1924 -43.1924 -20.8133 -20.8133 -18.7910 -18.7910 -18.6516 -18.6516 4.0846 4.0846 4.4721 4.4721 6.1487 6.1487 8.5292 8.5292 9.2164 9.2164 9.7694 9.7694 10.2924 10.2924 12.6126 12.6126 12.8273 12.8273 13.3445 13.3445 15.0469 15.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4525 0.0000 ( 2413 PWs) bands (ev): -43.1925 -43.1925 -20.8118 -20.8118 -18.7877 -18.7877 -18.6513 -18.6513 2.6032 2.6032 6.9668 6.9668 7.3774 7.3774 7.7181 7.7181 8.5205 8.5205 9.0303 9.0303 9.8981 9.8981 12.8681 12.8681 13.3154 13.3154 13.4925 13.4925 14.2990 14.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4525 0.2081 ( 2399 PWs) bands (ev): -43.1924 -43.1924 -20.8115 -20.8115 -18.7878 -18.7878 -18.6503 -18.6503 2.8542 2.8542 5.7104 5.7104 7.1040 7.1040 8.7088 8.7088 8.7865 8.7865 9.1947 9.1947 10.0272 10.0272 12.7783 12.7783 13.1477 13.1477 13.4675 13.4675 15.0477 15.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4525 0.4162 ( 2403 PWs) bands (ev): -43.1928 -43.1928 -20.8104 -20.8104 -18.7861 -18.7861 -18.6491 -18.6491 3.5725 3.5725 4.5974 4.5974 6.0157 6.0157 9.1310 9.1310 9.3936 9.3936 9.7393 9.7393 10.6610 10.6610 12.8346 12.8346 13.4206 13.4206 13.5648 13.5648 14.4725 14.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4525 0.6243 ( 2401 PWs) bands (ev): -43.1931 -43.1931 -20.8083 -20.8083 -18.7808 -18.7808 -18.6502 -18.6502 3.8463 3.8463 4.4699 4.4699 5.3266 5.3266 9.1653 9.1653 9.6832 9.6832 10.0432 10.0432 11.0841 11.0841 12.3981 12.3981 13.0354 13.0354 14.1417 14.1417 14.1728 14.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4525 0.8324 ( 2415 PWs) bands (ev): -43.1936 -43.1936 -20.8064 -20.8064 -18.7752 -18.7752 -18.6525 -18.6525 3.4706 3.4706 4.3231 4.3231 6.4170 6.4170 8.0700 8.0700 10.1185 10.1185 10.2380 10.2380 11.1194 11.1194 11.6593 11.6593 12.5532 12.5532 13.9264 13.9264 15.3984 15.3984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942 0.1338 ( 2412 PWs) bands (ev): -43.1936 -43.1936 -20.8055 -20.8055 -18.7753 -18.7753 -18.6487 -18.6487 2.0403 2.0403 6.5344 6.5344 7.9481 7.9481 8.1153 8.1153 8.9183 8.9183 9.2424 9.2424 10.0725 10.0725 12.5951 12.5951 13.0029 13.0029 14.3240 14.3240 14.9804 14.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942 0.3419 ( 2407 PWs) bands (ev): -43.1932 -43.1932 -20.8079 -20.8079 -18.7815 -18.7815 -18.6479 -18.6479 2.6175 2.6175 5.3751 5.3751 7.0910 7.0910 8.5827 8.5827 9.3705 9.3705 9.7479 9.7479 10.3134 10.3134 12.4993 12.4993 13.0684 13.0684 14.3578 14.3578 14.8021 14.8021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942 0.5500 ( 2409 PWs) bands (ev): -43.1928 -43.1928 -20.8107 -20.8107 -18.7866 -18.7866 -18.6493 -18.6493 3.6250 3.6250 4.4972 4.4972 6.1955 6.1955 8.9794 8.9794 9.2357 9.2357 9.8575 9.8575 10.6426 10.6426 12.8385 12.8385 13.1966 13.1966 13.5902 13.5902 14.6450 14.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942 0.7581 ( 2411 PWs) bands (ev): -43.1925 -43.1925 -20.8122 -20.8122 -18.7881 -18.7881 -18.6525 -18.6525 3.9539 3.9539 4.7455 4.7455 5.8713 5.8713 8.1836 8.1836 9.4836 9.4836 9.8850 9.8850 10.5948 10.5948 12.2888 12.2888 12.6594 12.6594 13.3573 13.3573 15.2348 15.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942 0.9662 ( 2419 PWs) bands (ev): -43.1925 -43.1925 -20.8126 -20.8126 -18.7880 -18.7880 -18.6538 -18.6538 3.8123 3.8123 4.9490 4.9490 6.5688 6.5688 7.1630 7.1630 9.7110 9.7110 9.7944 9.7944 10.5608 10.5608 12.0010 12.0010 12.5335 12.5335 13.3787 13.3787 15.7883 15.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942-0.6986 ( 2415 PWs) bands (ev): -43.1926 -43.1926 -20.8119 -20.8119 -18.7880 -18.7880 -18.6516 -18.6516 4.0622 4.0622 4.4866 4.4866 5.8405 5.8405 8.5290 8.5290 9.4008 9.4008 9.8855 9.8855 10.6181 10.6181 12.4995 12.4995 12.7190 12.7190 13.3941 13.3941 15.0671 15.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942-0.4905 ( 2405 PWs) bands (ev): -43.1929 -43.1929 -20.8100 -20.8100 -18.7855 -18.7855 -18.6486 -18.6486 3.3023 3.3023 4.7134 4.7134 6.4236 6.4236 8.9520 8.9520 9.2359 9.2359 9.8405 9.8405 10.6078 10.6078 12.8275 12.8275 13.3168 13.3168 13.8051 13.8051 14.4751 14.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942-0.2824 ( 2408 PWs) bands (ev): -43.1933 -43.1933 -20.8071 -20.8071 -18.7796 -18.7796 -18.6480 -18.6480 2.4039 2.4039 5.6832 5.6832 7.3755 7.3755 8.4119 8.4119 9.3914 9.3914 9.6227 9.6227 10.1750 10.1750 12.3959 12.3959 12.9901 12.9901 14.4594 14.4594 14.9782 14.9782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2942-0.0743 ( 2409 PWs) bands (ev): -43.1936 -43.1936 -20.8051 -20.8051 -18.7743 -18.7743 -18.6489 -18.6489 1.9665 1.9665 6.8846 6.8846 7.7539 7.7539 8.3562 8.3562 8.6997 8.6997 9.0653 9.0653 10.0715 10.0715 12.8054 12.8054 13.1085 13.1085 13.9977 13.9977 14.9393 14.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040 0.4013 ( 2412 PWs) bands (ev): -43.1931 -43.1931 -20.8090 -20.8090 -18.7833 -18.7833 -18.6485 -18.6485 3.1583 3.1583 4.6388 4.6388 7.0045 7.0045 8.2723 8.2723 9.2306 9.2306 10.0578 10.0578 10.8218 10.8218 12.5957 12.5957 13.3098 13.3098 13.8240 13.8240 14.4588 14.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040 0.6094 ( 2406 PWs) bands (ev): -43.1926 -43.1926 -20.8111 -20.8111 -18.7873 -18.7873 -18.6499 -18.6499 3.7555 3.7555 4.2432 4.2432 6.8576 6.8576 8.2378 8.2378 9.1398 9.1398 9.9289 9.9289 10.7845 10.7845 12.4625 12.4625 12.8017 12.8017 14.0193 14.0193 14.5462 14.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040 0.8176 ( 2417 PWs) bands (ev): -43.1926 -43.1926 -20.8122 -20.8122 -18.7880 -18.7880 -18.6524 -18.6524 3.2701 3.2701 5.4260 5.4260 6.6747 6.6747 7.9759 7.9759 9.0574 9.0574 9.5974 9.5974 10.4059 10.4059 12.2077 12.2077 12.7115 12.7115 13.7817 13.7817 14.9662 14.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040 1.0257 ( 2413 PWs) bands (ev): -43.1925 -43.1925 -20.8122 -20.8122 -18.7880 -18.7880 -18.6526 -18.6526 3.2367 3.2367 5.5491 5.5491 6.6887 6.6887 7.8630 7.8630 9.1013 9.1013 9.5332 9.5332 10.3724 10.3724 12.2366 12.2366 12.6807 12.6807 13.7981 13.7981 15.0110 15.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040 1.2338 ( 2409 PWs) bands (ev): -43.1926 -43.1926 -20.8114 -20.8114 -18.7876 -18.7876 -18.6503 -18.6503 3.6614 3.6614 4.4167 4.4167 6.8168 6.8168 8.2482 8.2482 9.1184 9.1184 9.8904 9.8904 10.7360 10.7360 12.3627 12.3627 12.7766 12.7766 13.9898 13.9898 14.6080 14.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040-0.4311 ( 2414 PWs) bands (ev): -43.1931 -43.1931 -20.8093 -20.8093 -18.7842 -18.7842 -18.6486 -18.6486 3.2910 3.2910 4.4955 4.4955 7.0064 7.0064 8.2470 8.2470 9.2124 9.2124 10.0540 10.0540 10.8529 10.8529 12.6839 12.6839 13.2377 13.2377 13.8859 13.8859 14.3901 14.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040-0.2230 ( 2412 PWs) bands (ev): -43.1935 -43.1935 -20.8067 -20.8067 -18.7778 -18.7778 -18.6493 -18.6493 2.5416 2.5416 5.5410 5.5410 6.9461 6.9461 8.5385 8.5385 9.1562 9.1562 10.0617 10.0617 10.3401 10.3401 12.3211 12.3211 12.9891 12.9891 14.1221 14.1221 14.6992 14.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040-0.0149 ( 2410 PWs) bands (ev): -43.1936 -43.1936 -20.8054 -20.8054 -18.7740 -18.7740 -18.6504 -18.6504 2.2577 2.2577 6.0896 6.0896 7.2769 7.2769 8.2770 8.2770 9.1025 9.1025 9.6960 9.6960 10.1276 10.1276 12.7605 12.7605 12.8138 12.8138 14.0133 14.0133 15.1344 15.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2040 0.1932 ( 2408 PWs) bands (ev): -43.1935 -43.1935 -20.8064 -20.8064 -18.7770 -18.7770 -18.6495 -18.6495 2.4711 2.4711 5.6768 5.6768 6.9574 6.9574 8.5850 8.5850 9.0842 9.0842 10.0682 10.0682 10.2319 10.2319 12.3586 12.3586 12.9436 12.9436 14.1326 14.1326 14.7573 14.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458 0.5351 ( 2408 PWs) bands (ev): -43.1926 -43.1926 -20.8116 -20.8116 -18.7878 -18.7878 -18.6507 -18.6507 3.5747 3.5747 4.5935 4.5935 6.7772 6.7772 8.2529 8.2529 9.0904 9.0904 9.8488 9.8488 10.6797 10.6797 12.2855 12.2855 12.7584 12.7584 13.9465 13.9465 14.6737 14.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458 0.7432 ( 2412 PWs) bands (ev): -43.1917 -43.1917 -20.8164 -20.8164 -18.7970 -18.7970 -18.6529 -18.6529 3.9394 3.9394 4.8863 4.8863 7.2488 7.2488 7.6833 7.6833 9.0060 9.0060 9.0869 9.0869 10.1321 10.1321 12.0394 12.0394 12.9209 12.9209 13.8133 13.8133 14.2193 14.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458 0.9513 ( 2411 PWs) bands (ev): -43.1914 -43.1914 -20.8180 -20.8180 -18.7998 -18.7998 -18.6539 -18.6539 3.7481 3.7481 5.9428 5.9428 6.4689 6.4689 8.0966 8.0966 8.5904 8.5904 8.8984 8.8984 9.8826 9.8826 12.2527 12.2527 12.9891 12.9891 13.3880 13.3880 14.3930 14.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458 1.1594 ( 2408 PWs) bands (ev): -43.1918 -43.1918 -20.8159 -20.8159 -18.7961 -18.7961 -18.6526 -18.6526 3.9983 3.9983 4.6974 4.6974 7.3210 7.3210 7.6264 7.6264 9.0372 9.0372 9.2012 9.2012 10.2121 10.2121 12.0109 12.0109 12.9105 12.9105 13.8830 13.8830 14.2386 14.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458 1.3675 ( 2412 PWs) bands (ev): -43.1928 -43.1928 -20.8107 -20.8107 -18.7860 -18.7860 -18.6504 -18.6504 3.4186 3.4186 4.7032 4.7032 6.6738 6.6738 8.3900 8.3900 9.1009 9.1009 9.9203 9.9203 10.7192 10.7192 12.4155 12.4155 12.6839 12.6839 13.9736 13.9736 14.7131 14.7131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458-0.2973 ( 2404 PWs) bands (ev): -43.1938 -43.1938 -20.8043 -20.8043 -18.7724 -18.7724 -18.6493 -18.6493 2.5273 2.5273 5.3404 5.3404 6.4131 6.4131 9.1692 9.1692 9.3989 9.3989 10.0885 10.0885 10.7986 10.7986 11.9947 11.9947 13.1384 13.1384 14.0827 14.0827 14.5560 14.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458-0.0892 ( 2401 PWs) bands (ev): -43.1945 -43.1945 -20.7999 -20.7999 -18.7623 -18.7623 -18.6496 -18.6496 2.0731 2.0731 5.2577 5.2577 7.3745 7.3745 8.8828 8.8828 9.5548 9.5548 10.3366 10.3366 10.6353 10.6353 12.0611 12.0611 12.6816 12.6816 14.2713 14.2713 14.7812 14.7812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458 0.1189 ( 2407 PWs) bands (ev): -43.1945 -43.1945 -20.8003 -20.8003 -18.7632 -18.7632 -18.6496 -18.6496 2.1086 2.1086 5.2756 5.2756 7.2184 7.2184 9.0192 9.0192 9.5145 9.5145 10.3045 10.3045 10.6566 10.6566 12.0076 12.0076 12.7656 12.7656 14.2273 14.2273 14.7008 14.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0458 0.3270 ( 2407 PWs) bands (ev): -43.1937 -43.1937 -20.8051 -20.8051 -18.7743 -18.7743 -18.6493 -18.6493 2.6299 2.6299 5.2994 5.2994 6.3647 6.3647 9.1079 9.1079 9.3272 9.3272 10.0933 10.0933 10.8035 10.8035 12.0698 12.0698 13.1043 13.1043 14.1051 14.1051 14.5809 14.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124 0.6689 ( 2419 PWs) bands (ev): -43.1916 -43.1916 -20.8173 -20.8173 -18.7985 -18.7985 -18.6538 -18.6538 4.2949 4.2949 4.9036 4.9036 6.5382 6.5382 7.8749 7.8749 8.7270 8.7270 9.4001 9.4001 10.0570 10.0570 12.1568 12.1568 12.7718 12.7718 13.5050 13.5050 14.7988 14.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124 0.8770 ( 2423 PWs) bands (ev): -43.1909 -43.1909 -20.8217 -20.8217 -18.8074 -18.8074 -18.6548 -18.6548 4.4160 4.4160 5.8359 5.8359 6.4235 6.4235 7.4348 7.4348 8.6026 8.6026 9.0811 9.0811 9.4516 9.4516 12.5384 12.5384 12.8248 12.8248 13.0675 13.0675 14.4995 14.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124 1.0851 ( 2418 PWs) bands (ev): -43.1910 -43.1910 -20.8205 -20.8205 -18.8049 -18.8049 -18.6545 -18.6545 4.4772 4.4772 5.2750 5.2750 6.5688 6.5688 7.9392 7.9392 8.2538 8.2538 9.2062 9.2062 9.6407 9.6407 12.3825 12.3825 12.9550 12.9550 13.1449 13.1449 14.5187 14.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124 1.2932 ( 2416 PWs) bands (ev): -43.1922 -43.1922 -20.8141 -20.8141 -18.7918 -18.7918 -18.6531 -18.6531 3.8228 3.8228 5.0422 5.0422 6.3654 6.3654 7.8731 7.8731 9.1359 9.1359 9.6353 9.6353 10.4492 10.4492 12.1020 12.1020 12.6259 12.6259 13.5632 13.5632 15.1842 15.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124 1.5013 ( 2412 PWs) bands (ev): -43.1938 -43.1938 -20.8051 -20.8051 -18.7729 -18.7729 -18.6513 -18.6513 2.8348 2.8348 4.9596 4.9596 6.5103 6.5103 8.5167 8.5167 9.6593 9.6593 10.2581 10.2581 10.8586 10.8586 12.0504 12.0504 12.5830 12.5830 14.1124 14.1124 15.5498 15.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124-0.1635 ( 2397 PWs) bands (ev): -43.1949 -43.1949 -20.7976 -20.7976 -18.7568 -18.7568 -18.6501 -18.6501 2.2329 2.2329 4.4883 4.4883 7.4900 7.4900 9.4216 9.4216 9.7676 9.7676 10.4594 10.4594 11.0307 11.0307 11.7161 11.7161 12.3372 12.3372 14.2452 14.2452 15.0084 15.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124 0.0446 ( 2397 PWs) bands (ev): -43.1952 -43.1952 -20.7956 -20.7956 -18.7524 -18.7524 -18.6498 -18.6498 2.0946 2.0946 4.3654 4.3654 7.9441 7.9441 9.3644 9.3644 9.9347 9.9347 10.5522 10.5522 11.1348 11.1348 11.6452 11.6452 12.0900 12.0900 13.9405 13.9405 15.2368 15.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124 0.2527 ( 2395 PWs) bands (ev): -43.1944 -43.1944 -20.8003 -20.8003 -18.7627 -18.7627 -18.6505 -18.6505 2.4372 2.4372 4.6633 4.6633 7.0488 7.0488 9.0558 9.0558 9.8109 9.8109 10.4064 10.4064 10.9384 10.9384 11.8088 11.8088 12.5090 12.5090 14.7030 14.7030 14.7602 14.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1124 0.4608 ( 2423 PWs) bands (ev): -43.1932 -43.1932 -20.8090 -20.8090 -18.7813 -18.7813 -18.6521 -18.6521 3.2183 3.2183 5.1239 5.1239 6.2712 6.2712 8.1700 8.1700 9.4676 9.4676 10.0183 10.0183 10.7892 10.7892 12.1931 12.1931 12.5233 12.5233 13.6934 13.6934 15.4880 15.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706 0.8027 ( 2415 PWs) bands (ev): -43.1907 -43.1907 -20.8220 -20.8220 -18.8079 -18.8079 -18.6551 -18.6551 4.8160 4.8160 5.5309 5.5309 6.1905 6.1905 7.7836 7.7836 8.1245 8.1245 9.2061 9.2061 9.2920 9.2920 12.7889 12.7889 12.8912 12.8912 13.4135 13.4135 14.5733 14.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706 1.0108 ( 2423 PWs) bands (ev): -43.1907 -43.1907 -20.8229 -20.8229 -18.8098 -18.8098 -18.6552 -18.6552 4.7949 4.7949 5.8873 5.8873 6.1483 6.1483 7.4449 7.4449 8.3355 8.3355 8.9958 8.9958 9.2480 9.2480 12.9033 12.9033 12.9510 12.9510 13.3479 13.3479 14.3587 14.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706 1.2189 ( 2422 PWs) bands (ev): -43.1916 -43.1916 -20.8177 -20.8177 -18.7988 -18.7988 -18.6546 -18.6546 4.4295 4.4295 5.0962 5.0962 6.3987 6.3987 7.2140 7.2140 9.1332 9.1332 9.5044 9.5044 9.8179 9.8179 12.3395 12.3395 12.6192 12.6192 13.4615 13.4615 15.3019 15.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706 1.4270 ( 2415 PWs) bands (ev): -43.1932 -43.1932 -20.8083 -20.8083 -18.7789 -18.7789 -18.6531 -18.6531 3.3962 3.3962 4.6789 4.6789 6.9128 6.9128 7.3027 7.3027 9.9960 9.9960 10.0846 10.0846 10.9444 10.9444 11.7364 11.7364 12.5634 12.5634 13.6034 13.6034 16.0141 16.0141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706 1.6351 ( 2394 PWs) bands (ev): -43.1946 -43.1946 -20.7989 -20.7989 -18.7589 -18.7589 -18.6513 -18.6513 2.6950 2.6950 3.9894 3.9894 7.6015 7.6015 8.5380 8.5380 10.3891 10.3891 10.6676 10.6676 11.1111 11.1111 11.2460 11.2460 12.1736 12.1736 15.2239 15.2239 15.6208 15.6208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6654 0.6654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706-0.0297 ( 2370 PWs) bands (ev): -43.1951 -43.1951 -20.7943 -20.7943 -18.7490 -18.7490 -18.6504 -18.6504 2.4078 2.4078 3.6736 3.6736 8.1263 8.1263 9.9926 9.9926 10.1048 10.1048 10.4168 10.4168 11.3059 11.3059 11.3558 11.3558 11.5443 11.5443 14.1068 14.1068 15.8658 15.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0239 0.0239 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706 0.1784 ( 2392 PWs) bands (ev): -43.1950 -43.1950 -20.7969 -20.7969 -18.7547 -18.7547 -18.6509 -18.6509 2.5684 2.5684 3.8511 3.8511 7.7980 7.7980 8.9716 8.9716 10.3392 10.3392 10.7152 10.7152 11.1442 11.1442 11.2409 11.2409 11.9880 11.9880 14.7501 14.7501 15.8690 15.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7440 0.7440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706 0.3865 ( 2406 PWs) bands (ev): -43.1937 -43.1937 -20.8054 -20.8054 -18.7727 -18.7727 -18.6526 -18.6526 3.1570 3.1570 4.4656 4.4656 7.0984 7.0984 7.5859 7.5859 10.1522 10.1522 10.2876 10.2876 11.0513 11.0513 11.5650 11.5650 12.5136 12.5136 14.0391 14.0391 16.0195 16.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2706 0.5946 ( 2421 PWs) bands (ev): -43.1921 -43.1921 -20.8153 -20.8153 -18.7937 -18.7937 -18.6542 -18.6542 4.1129 4.1129 5.0562 5.0562 6.5210 6.5210 7.0671 7.0671 9.4764 9.4764 9.6273 9.6273 10.1813 10.1813 12.1645 12.1645 12.5421 12.5421 13.4069 13.4069 15.5922 15.5922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6787 0.0000 ( 2418 PWs) bands (ev): -43.1908 -43.1908 -20.8219 -20.8219 -18.8079 -18.8079 -18.6548 -18.6548 4.2894 4.2894 6.2503 6.2503 6.4403 6.4403 7.3144 7.3144 8.6020 8.6020 8.7528 8.7528 9.3597 9.3597 12.4948 12.4948 13.1185 13.1185 13.8888 13.8888 14.3674 14.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6787 0.2081 ( 2406 PWs) bands (ev): -43.1911 -43.1911 -20.8191 -20.8191 -18.8021 -18.8021 -18.6543 -18.6543 4.4905 4.4905 5.1364 5.1364 6.3136 6.3136 7.8601 7.8601 8.7228 8.7228 9.2714 9.2714 9.5449 9.5449 12.5705 12.5705 12.9606 12.9606 13.3317 13.3317 14.7958 14.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6787 0.4162 ( 2415 PWs) bands (ev): -43.1926 -43.1926 -20.8118 -20.8118 -18.7868 -18.7868 -18.6531 -18.6531 3.9911 3.9911 4.7030 4.7030 5.9066 5.9066 7.8917 7.8917 9.7886 9.7886 9.8690 9.8690 10.6277 10.6277 12.0835 12.0835 12.8014 12.8014 13.2047 13.2047 15.3296 15.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6787 0.6243 ( 2399 PWs) bands (ev): -43.1940 -43.1940 -20.8029 -20.8029 -18.7677 -18.7677 -18.6517 -18.6517 3.2162 3.2162 4.0287 4.0287 6.6145 6.6145 8.6706 8.6706 10.1133 10.1133 10.4837 10.4837 11.2286 11.2286 11.5675 11.5675 12.3539 12.3539 14.9151 14.9151 15.0366 15.0366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8771 0.8771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6787 0.8324 ( 2385 PWs) bands (ev): -43.1949 -43.1949 -20.7967 -20.7967 -18.7541 -18.7541 -18.6511 -18.6511 2.8285 2.8285 3.5015 3.5015 7.6583 7.6583 9.4383 9.4383 9.9931 9.9931 10.9658 10.9658 11.1474 11.1474 11.2449 11.2449 11.7934 11.7934 14.8022 14.8022 16.0452 16.0452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.6832 0.6832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205 0.1338 ( 2413 PWs) bands (ev): -43.1916 -43.1916 -20.8171 -20.8171 -18.7984 -18.7984 -18.6531 -18.6531 3.5749 3.5749 5.7329 5.7329 6.9283 6.9283 7.9915 7.9915 8.5721 8.5721 9.3307 9.3307 9.5461 9.5461 12.5483 12.5483 13.0333 13.0333 13.3916 13.3916 14.5846 14.5846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205 0.3419 ( 2419 PWs) bands (ev): -43.1924 -43.1924 -20.8133 -20.8133 -18.7910 -18.7910 -18.6516 -18.6516 4.0846 4.0846 4.4721 4.4721 6.1487 6.1487 8.5292 8.5292 9.2164 9.2164 9.7694 9.7694 10.2924 10.2924 12.6126 12.6126 12.8273 12.8273 13.3445 13.3445 15.0468 15.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205 0.5500 ( 2400 PWs) bands (ev): -43.1933 -43.1933 -20.8073 -20.8073 -18.7784 -18.7784 -18.6505 -18.6505 3.5013 3.5013 4.6560 4.6560 5.5619 5.5619 9.0902 9.0902 9.6458 9.6458 10.1111 10.1111 11.1110 11.1110 12.2581 12.2581 12.7941 12.7941 14.0280 14.0280 14.7594 14.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205 0.7581 ( 2396 PWs) bands (ev): -43.1942 -43.1942 -20.8018 -20.8018 -18.7658 -18.7658 -18.6511 -18.6511 2.9305 2.9305 4.2416 4.2416 6.5922 6.5922 9.1583 9.1583 9.8422 9.8422 10.4514 10.4514 11.1712 11.1712 11.7453 11.7453 12.3876 12.3876 14.6348 14.6348 15.4221 15.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205 0.9662 ( 2395 PWs) bands (ev): -43.1944 -43.1944 -20.8001 -20.8001 -18.7615 -18.7615 -18.6516 -18.6516 2.7756 2.7756 4.0763 4.0763 7.4470 7.4470 8.3805 8.3805 10.3480 10.3480 10.6141 10.6141 11.1076 11.1076 11.3031 11.3031 12.2585 12.2585 15.2791 15.2791 15.4607 15.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205-0.6986 ( 2397 PWs) bands (ev): -43.1940 -43.1940 -20.8031 -20.8031 -18.7689 -18.7689 -18.6508 -18.6508 3.0529 3.0529 4.3652 4.3652 6.2252 6.2252 9.4165 9.4165 9.6287 9.6287 10.3442 10.3442 11.1879 11.1879 11.8879 11.8879 12.5312 12.5312 14.4008 14.4008 15.4302 15.4302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205-0.4905 ( 2405 PWs) bands (ev): -43.1930 -43.1930 -20.8091 -20.8091 -18.7823 -18.7823 -18.6507 -18.6507 3.7340 3.7340 4.5971 4.5971 5.5718 5.5718 8.9117 8.9117 9.5551 9.5551 10.0297 10.0297 10.9869 10.9869 12.4403 12.4403 12.7799 12.7799 13.7455 13.7455 14.7701 14.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205-0.2824 ( 2414 PWs) bands (ev): -43.1921 -43.1921 -20.8147 -20.8147 -18.7938 -18.7938 -18.6521 -18.6521 3.9049 3.9049 4.7981 4.7981 6.4291 6.4291 8.4090 8.4090 9.0391 9.0391 9.6427 9.6427 9.9603 9.9603 12.6204 12.6204 12.8863 12.8863 13.3148 13.3148 14.9568 14.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5205-0.0743 ( 2414 PWs) bands (ev): -43.1915 -43.1915 -20.8176 -20.8176 -18.7994 -18.7994 -18.6534 -18.6534 3.5063 3.5063 6.1291 6.1291 6.9261 6.9261 7.7165 7.7165 8.5736 8.5736 9.2742 9.2742 9.4752 9.4752 12.4545 12.4545 13.1575 13.1575 13.4240 13.4240 14.4525 14.4525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623 0.2676 ( 2409 PWs) bands (ev): -43.1926 -43.1926 -20.8114 -20.8114 -18.7877 -18.7877 -18.6501 -18.6501 3.1609 3.1609 5.0373 5.0373 7.2137 7.2137 8.0640 8.0640 9.1534 9.1534 9.8606 9.8606 10.0884 10.0884 12.7311 12.7311 12.7990 12.7990 13.9249 13.9249 14.6462 14.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623 0.4757 ( 2411 PWs) bands (ev): -43.1930 -43.1930 -20.8098 -20.8098 -18.7849 -18.7849 -18.6490 -18.6490 3.9118 3.9118 4.0139 4.0139 6.3058 6.3058 8.8562 8.8562 9.1929 9.1929 10.0152 10.0152 10.9448 10.9448 12.7503 12.7503 13.1726 13.1726 13.8483 13.8483 14.5746 14.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623 0.6838 ( 2408 PWs) bands (ev): -43.1933 -43.1933 -20.8075 -20.8075 -18.7789 -18.7789 -18.6503 -18.6503 3.1953 3.1953 4.9238 4.9238 5.9127 5.9127 9.0117 9.0117 9.3648 9.3648 10.0947 10.0947 10.9846 10.9846 12.3040 12.3040 12.7330 12.7330 13.9610 13.9610 15.2213 15.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623 0.8919 ( 2409 PWs) bands (ev): -43.1936 -43.1936 -20.8060 -20.8060 -18.7744 -18.7744 -18.6521 -18.6521 2.8706 2.8706 5.0039 5.0039 6.9509 6.9509 7.8266 7.8266 9.7605 9.7605 10.1759 10.1759 10.7760 10.7760 11.9921 11.9921 12.5677 12.5677 13.9776 13.9776 15.6912 15.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623 1.1000 ( 2416 PWs) bands (ev): -43.1936 -43.1936 -20.8066 -20.8066 -18.7764 -18.7764 -18.6513 -18.6513 3.0016 3.0016 5.0310 5.0310 6.2374 6.2374 8.5774 8.5774 9.5370 9.5370 10.1732 10.1732 10.8797 10.8797 12.1676 12.1676 12.5796 12.5796 13.9388 13.9388 15.4880 15.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623-0.5649 ( 2407 PWs) bands (ev): -43.1931 -43.1931 -20.8088 -20.8088 -18.7826 -18.7826 -18.6493 -18.6493 3.5726 3.5726 4.4251 4.4251 6.0188 6.0188 9.1020 9.1020 9.2238 9.2238 10.0375 10.0375 11.0356 11.0356 12.5217 12.5217 13.1064 13.1064 13.9762 13.9762 14.7281 14.7281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623-0.3567 ( 2405 PWs) bands (ev): -43.1927 -43.1927 -20.8108 -20.8108 -18.7870 -18.7870 -18.6494 -18.6494 3.4652 3.4652 4.5332 4.5332 6.8010 6.8010 8.4167 8.4167 9.1787 9.1787 9.9393 9.9393 10.5611 10.5611 12.8324 12.8324 12.8798 12.8798 13.8252 13.8252 14.6979 14.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623-0.1486 ( 2413 PWs) bands (ev): -43.1925 -43.1925 -20.8118 -20.8118 -18.7879 -18.7879 -18.6512 -18.6512 2.8825 2.8825 5.7699 5.7699 7.5564 7.5564 7.7686 7.7686 9.0119 9.0119 9.4360 9.4360 9.7734 9.7734 12.7622 12.7622 12.8921 12.8921 13.9480 13.9480 14.3907 14.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3623 0.0595 ( 2413 PWs) bands (ev): -43.1925 -43.1925 -20.8119 -20.8119 -18.7878 -18.7878 -18.6517 -18.6517 2.7763 2.7763 6.3256 6.3256 7.1141 7.1141 8.1306 8.1306 8.8190 8.8190 9.1259 9.1259 9.7372 9.7372 12.8310 12.8310 13.1180 13.1180 13.7604 13.7604 14.2876 14.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.2554 ev ! total energy = -133.29906196 Ry Harris-Foulkes estimate = -133.29906196 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -40.06255330 Ry hartree contribution = 29.26475509 Ry xc contribution = -26.53019523 Ry ewald contribution = -95.97102498 Ry smearing contrib. (-TS) = -0.00004353 Ry convergence has been achieved in 9 iterations Writing output data file NbAl3.save init_run : 6.29s CPU 6.49s WALL ( 1 calls) electrons : 142.42s CPU 145.10s WALL ( 1 calls) Called by init_run: wfcinit : 6.10s CPU 6.23s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 116.99s CPU 119.42s WALL ( 10 calls) sum_band : 24.82s CPU 25.04s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.56s CPU 0.57s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 4389 calls) cegterg : 111.26s CPU 112.65s WALL ( 2090 calls) Called by sum_band: sum_band:bec : 8.33s CPU 8.37s WALL ( 2090 calls) addusdens : 0.24s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 85.28s CPU 86.62s WALL ( 8565 calls) s_psi : 3.72s CPU 3.78s WALL ( 8565 calls) g_psi : 0.09s CPU 0.10s WALL ( 6266 calls) cdiaghg : 21.89s CPU 22.41s WALL ( 8147 calls) cegterg:over : 1.82s CPU 1.72s WALL ( 6266 calls) cegterg:upda : 1.38s CPU 1.29s WALL ( 6266 calls) cegterg:last : 0.67s CPU 0.57s WALL ( 2097 calls) cdiaghg:chol : 1.16s CPU 1.27s WALL ( 8147 calls) cdiaghg:inve : 0.27s CPU 0.32s WALL ( 8147 calls) cdiaghg:para : 1.45s CPU 1.50s WALL ( 16294 calls) Called by h_psi: h_psi:vloc : 77.42s CPU 78.40s WALL ( 8565 calls) h_psi:vnl : 7.78s CPU 8.15s WALL ( 8565 calls) add_vuspsi : 4.42s CPU 4.49s WALL ( 8565 calls) General routines calbec : 4.62s CPU 4.75s WALL ( 10655 calls) fft : 0.10s CPU 0.09s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 86.59s CPU 87.85s WALL ( 819716 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 29.66s CPU 30.09s WALL ( 820100 calls) PWSCF : 2m34.57s CPU 2m44.17s WALL This run was terminated on: 18:34:20 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=