Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15: 4 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 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 25 15 5 658 306 64 Max 27 16 6 662 326 70 Sum 905 565 193 23791 11407 2379 bravais-lattice index = 14 lattice parameter (alat) = 8.1060 a.u. unit-cell volume = 330.8510 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 8.106038 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.126392 celldm(5)= -0.126392 celldm(6)= -0.747216 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.747216 0.664582 0.000000 ) a(3) = ( -0.126392 -0.332291 0.934670 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.124340 0.534948 ) b(2) = ( 0.000000 1.504706 0.534948 ) b(3) = ( 0.000000 0.000000 1.069896 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Sr 10.00 87.62000 Sr( 1.00) No symmetry found (note: 3 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 406 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1783161), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.3566321), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.5349482), wk = 0.0020576 k( 5) = ( 0.0000000 0.1671896 0.0594387), wk = 0.0020576 k( 6) = ( 0.0000000 0.1671896 0.2377548), wk = 0.0020576 k( 7) = ( 0.0000000 0.1671896 0.4160708), wk = 0.0020576 k( 8) = ( 0.0000000 0.1671896 -0.4755095), wk = 0.0020576 k( 9) = ( 0.0000000 0.1671896 -0.2971935), wk = 0.0020576 k( 10) = ( 0.0000000 0.1671896 -0.1188774), wk = 0.0020576 k( 11) = ( 0.0000000 0.3343791 0.1188774), wk = 0.0020576 k( 12) = ( 0.0000000 0.3343791 0.2971935), wk = 0.0020576 k( 13) = ( 0.0000000 0.3343791 0.4755095), wk = 0.0020576 k( 14) = ( 0.0000000 0.3343791 -0.4160708), wk = 0.0020576 k( 15) = ( 0.0000000 0.3343791 -0.2377548), wk = 0.0020576 k( 16) = ( 0.0000000 0.3343791 -0.0594387), wk = 0.0020576 k( 17) = ( 0.0000000 0.5015687 0.1783161), wk = 0.0041152 k( 18) = ( 0.0000000 0.5015687 0.3566321), wk = 0.0041152 k( 19) = ( 0.0000000 0.5015687 0.5349482), wk = 0.0041152 k( 20) = ( 0.0000000 0.5015687 -0.0000000), wk = 0.0041152 k( 21) = ( 0.0000000 0.6687583 0.2377548), wk = 0.0020576 k( 22) = ( 0.0000000 0.6687583 0.4160708), wk = 0.0020576 k( 23) = ( 0.0000000 0.6687583 0.5943869), wk = 0.0020576 k( 24) = ( 0.0000000 0.6687583 -0.2971935), wk = 0.0020576 k( 25) = ( 0.0000000 0.6687583 -0.1188774), wk = 0.0020576 k( 26) = ( 0.0000000 0.6687583 0.0594387), wk = 0.0020576 k( 27) = ( 0.1111111 0.1249267 0.0594387), wk = 0.0020576 k( 28) = ( 0.1111111 0.1249267 0.2377548), wk = 0.0020576 k( 29) = ( 0.1111111 0.1249267 0.4160708), wk = 0.0020576 k( 30) = ( 0.1111111 0.1249267 -0.4755095), wk = 0.0020576 k( 31) = ( 0.1111111 0.1249267 -0.2971935), wk = 0.0020576 k( 32) = ( 0.1111111 0.1249267 -0.1188774), wk = 0.0020576 k( 33) = ( 0.1111111 0.2921162 0.1188774), wk = 0.0020576 k( 34) = ( 0.1111111 0.2921162 0.2971935), wk = 0.0020576 k( 35) = ( 0.1111111 0.2921162 0.4755095), wk = 0.0020576 k( 36) = ( 0.1111111 0.2921162 -0.4160708), wk = 0.0020576 k( 37) = ( 0.1111111 0.2921162 -0.2377548), wk = 0.0020576 k( 38) = ( 0.1111111 0.2921162 -0.0594387), wk = 0.0020576 k( 39) = ( 0.1111111 0.4593058 0.1783161), wk = 0.0041152 k( 40) = ( 0.1111111 0.4593058 0.3566321), wk = 0.0041152 k( 41) = ( 0.1111111 0.4593058 0.5349482), wk = 0.0041152 k( 42) = ( 0.1111111 0.4593058 -0.0000000), wk = 0.0041152 k( 43) = ( 0.1111111 0.6264954 0.2377548), wk = 0.0020576 k( 44) = ( 0.1111111 0.6264954 0.4160708), wk = 0.0020576 k( 45) = ( 0.1111111 0.6264954 0.5943869), wk = 0.0020576 k( 46) = ( 0.1111111 0.6264954 -0.2971935), wk = 0.0020576 k( 47) = ( 0.1111111 0.6264954 -0.1188774), wk = 0.0020576 k( 48) = ( 0.1111111 0.6264954 0.0594387), wk = 0.0020576 k( 49) = ( 0.1111111 0.7936850 0.2971935), wk = 0.0020576 k( 50) = ( 0.1111111 0.7936850 0.4755095), wk = 0.0020576 k( 51) = ( 0.1111111 0.7936850 0.6538256), wk = 0.0020576 k( 52) = ( 0.1111111 0.7936850 -0.2377548), wk = 0.0020576 k( 53) = ( 0.1111111 0.7936850 -0.0594387), wk = 0.0020576 k( 54) = ( 0.1111111 0.7936850 0.1188774), wk = 0.0020576 k( 55) = ( 0.1111111 -0.5438316 -0.1783161), wk = 0.0041152 k( 56) = ( 0.1111111 -0.5438316 0.0000000), wk = 0.0041152 k( 57) = ( 0.1111111 -0.5438316 -0.7132643), wk = 0.0041152 k( 58) = ( 0.1111111 -0.5438316 -0.5349482), wk = 0.0041152 k( 59) = ( 0.1111111 -0.3766420 -0.1188774), wk = 0.0020576 k( 60) = ( 0.1111111 -0.3766420 0.0594387), wk = 0.0020576 k( 61) = ( 0.1111111 -0.3766420 0.2377548), wk = 0.0020576 k( 62) = ( 0.1111111 -0.3766420 -0.6538256), wk = 0.0020576 k( 63) = ( 0.1111111 -0.3766420 -0.4755095), wk = 0.0020576 k( 64) = ( 0.1111111 -0.3766420 -0.2971935), wk = 0.0020576 k( 65) = ( 0.1111111 -0.2094525 -0.0594387), wk = 0.0020576 k( 66) = ( 0.1111111 -0.2094525 0.1188774), wk = 0.0020576 k( 67) = ( 0.1111111 -0.2094525 0.2971935), wk = 0.0020576 k( 68) = ( 0.1111111 -0.2094525 -0.5943869), wk = 0.0020576 k( 69) = ( 0.1111111 -0.2094525 -0.4160708), wk = 0.0020576 k( 70) = ( 0.1111111 -0.2094525 -0.2377548), wk = 0.0020576 k( 71) = ( 0.1111111 -0.0422629 -0.0000000), wk = 0.0041152 k( 72) = ( 0.1111111 -0.0422629 0.1783161), wk = 0.0041152 k( 73) = ( 0.1111111 -0.0422629 0.3566321), wk = 0.0041152 k( 74) = ( 0.1111111 -0.0422629 -0.5349482), wk = 0.0041152 k( 75) = ( 0.2222222 0.2498533 0.1188774), wk = 0.0020576 k( 76) = ( 0.2222222 0.2498533 0.2971935), wk = 0.0020576 k( 77) = ( 0.2222222 0.2498533 0.4755095), wk = 0.0020576 k( 78) = ( 0.2222222 0.2498533 -0.4160708), wk = 0.0020576 k( 79) = ( 0.2222222 0.2498533 -0.2377548), wk = 0.0020576 k( 80) = ( 0.2222222 0.2498533 -0.0594387), wk = 0.0020576 k( 81) = ( 0.2222222 0.4170429 0.1783161), wk = 0.0041152 k( 82) = ( 0.2222222 0.4170429 0.3566321), wk = 0.0041152 k( 83) = ( 0.2222222 0.4170429 0.5349482), wk = 0.0041152 k( 84) = ( 0.2222222 0.4170429 -0.0000000), wk = 0.0041152 k( 85) = ( 0.2222222 0.5842325 0.2377548), wk = 0.0020576 k( 86) = ( 0.2222222 0.5842325 0.4160708), wk = 0.0020576 k( 87) = ( 0.2222222 0.5842325 0.5943869), wk = 0.0020576 k( 88) = ( 0.2222222 0.5842325 -0.2971935), wk = 0.0020576 k( 89) = ( 0.2222222 0.5842325 -0.1188774), wk = 0.0020576 k( 90) = ( 0.2222222 0.5842325 0.0594387), wk = 0.0020576 k( 91) = ( 0.2222222 0.7514221 0.2971935), wk = 0.0020576 k( 92) = ( 0.2222222 0.7514221 0.4755095), wk = 0.0020576 k( 93) = ( 0.2222222 0.7514221 0.6538256), wk = 0.0020576 k( 94) = ( 0.2222222 0.7514221 -0.2377548), wk = 0.0020576 k( 95) = ( 0.2222222 0.7514221 -0.0594387), wk = 0.0020576 k( 96) = ( 0.2222222 0.7514221 0.1188774), wk = 0.0020576 k( 97) = ( 0.2222222 0.9186116 0.3566321), wk = 0.0041152 k( 98) = ( 0.2222222 0.9186116 0.5349482), wk = 0.0041152 k( 99) = ( 0.2222222 0.9186116 -0.1783161), wk = 0.0041152 k( 100) = ( 0.2222222 0.9186116 -0.0000000), wk = 0.0041152 k( 101) = ( 0.2222222 -0.4189049 -0.1188774), wk = 0.0020576 k( 102) = ( 0.2222222 -0.4189049 0.0594387), wk = 0.0020576 k( 103) = ( 0.2222222 -0.4189049 0.2377548), wk = 0.0020576 k( 104) = ( 0.2222222 -0.4189049 -0.6538256), wk = 0.0020576 k( 105) = ( 0.2222222 -0.4189049 -0.4755095), wk = 0.0020576 k( 106) = ( 0.2222222 -0.4189049 -0.2971935), wk = 0.0020576 k( 107) = ( 0.2222222 -0.2517154 -0.0594387), wk = 0.0020576 k( 108) = ( 0.2222222 -0.2517154 0.1188774), wk = 0.0020576 k( 109) = ( 0.2222222 -0.2517154 0.2971935), wk = 0.0020576 k( 110) = ( 0.2222222 -0.2517154 -0.5943869), wk = 0.0020576 k( 111) = ( 0.2222222 -0.2517154 -0.4160708), wk = 0.0020576 k( 112) = ( 0.2222222 -0.2517154 -0.2377548), wk = 0.0020576 k( 113) = ( 0.2222222 -0.0845258 -0.0000000), wk = 0.0041152 k( 114) = ( 0.2222222 -0.0845258 0.1783161), wk = 0.0041152 k( 115) = ( 0.2222222 -0.0845258 0.3566321), wk = 0.0041152 k( 116) = ( 0.2222222 -0.0845258 -0.5349482), wk = 0.0041152 k( 117) = ( 0.2222222 0.0826638 0.0594387), wk = 0.0020576 k( 118) = ( 0.2222222 0.0826638 0.2377548), wk = 0.0020576 k( 119) = ( 0.2222222 0.0826638 0.4160708), wk = 0.0020576 k( 120) = ( 0.2222222 0.0826638 -0.4755095), wk = 0.0020576 k( 121) = ( 0.2222222 0.0826638 -0.2971935), wk = 0.0020576 k( 122) = ( 0.2222222 0.0826638 -0.1188774), wk = 0.0020576 k( 123) = ( 0.3333333 0.3747800 0.1783161), wk = 0.0041152 k( 124) = ( 0.3333333 0.3747800 0.3566321), wk = 0.0041152 k( 125) = ( 0.3333333 0.3747800 0.5349482), wk = 0.0041152 k( 126) = ( 0.3333333 0.3747800 -0.0000000), wk = 0.0041152 k( 127) = ( 0.3333333 0.5419696 0.2377548), wk = 0.0020576 k( 128) = ( 0.3333333 0.5419696 0.4160708), wk = 0.0020576 k( 129) = ( 0.3333333 0.5419696 0.5943869), wk = 0.0020576 k( 130) = ( 0.3333333 0.5419696 -0.2971935), wk = 0.0020576 k( 131) = ( 0.3333333 0.5419696 -0.1188774), wk = 0.0020576 k( 132) = ( 0.3333333 0.5419696 0.0594387), wk = 0.0020576 k( 133) = ( 0.3333333 0.7091592 0.2971935), wk = 0.0020576 k( 134) = ( 0.3333333 0.7091592 0.4755095), wk = 0.0020576 k( 135) = ( 0.3333333 0.7091592 0.6538256), wk = 0.0020576 k( 136) = ( 0.3333333 0.7091592 -0.2377548), wk = 0.0020576 k( 137) = ( 0.3333333 0.7091592 -0.0594387), wk = 0.0020576 k( 138) = ( 0.3333333 0.7091592 0.1188774), wk = 0.0020576 k( 139) = ( 0.3333333 0.8763487 0.3566321), wk = 0.0041152 k( 140) = ( 0.3333333 0.8763487 0.5349482), wk = 0.0041152 k( 141) = ( 0.3333333 0.8763487 -0.1783161), wk = 0.0041152 k( 142) = ( 0.3333333 0.8763487 -0.0000000), wk = 0.0041152 k( 143) = ( 0.3333333 1.0435383 0.4160708), wk = 0.0020576 k( 144) = ( 0.3333333 1.0435383 0.5943869), wk = 0.0020576 k( 145) = ( 0.3333333 1.0435383 0.7727030), wk = 0.0020576 k( 146) = ( 0.3333333 1.0435383 -0.1188774), wk = 0.0020576 k( 147) = ( 0.3333333 1.0435383 0.0594387), wk = 0.0020576 k( 148) = ( 0.3333333 1.0435383 0.2377548), wk = 0.0020576 k( 149) = ( 0.3333333 -0.2939783 -0.0594387), wk = 0.0020576 k( 150) = ( 0.3333333 -0.2939783 0.1188774), wk = 0.0020576 k( 151) = ( 0.3333333 -0.2939783 0.2971935), wk = 0.0020576 k( 152) = ( 0.3333333 -0.2939783 -0.5943869), wk = 0.0020576 k( 153) = ( 0.3333333 -0.2939783 -0.4160708), wk = 0.0020576 k( 154) = ( 0.3333333 -0.2939783 -0.2377548), wk = 0.0020576 k( 155) = ( 0.3333333 -0.1267887 -0.0000000), wk = 0.0041152 k( 156) = ( 0.3333333 -0.1267887 0.1783161), wk = 0.0041152 k( 157) = ( 0.3333333 -0.1267887 0.3566321), wk = 0.0041152 k( 158) = ( 0.3333333 -0.1267887 -0.5349482), wk = 0.0041152 k( 159) = ( 0.3333333 0.0404009 0.0594387), wk = 0.0020576 k( 160) = ( 0.3333333 0.0404009 0.2377548), wk = 0.0020576 k( 161) = ( 0.3333333 0.0404009 0.4160708), wk = 0.0020576 k( 162) = ( 0.3333333 0.0404009 -0.4755095), wk = 0.0020576 k( 163) = ( 0.3333333 0.0404009 -0.2971935), wk = 0.0020576 k( 164) = ( 0.3333333 0.0404009 -0.1188774), wk = 0.0020576 k( 165) = ( 0.3333333 0.2075904 0.1188774), wk = 0.0020576 k( 166) = ( 0.3333333 0.2075904 0.2971935), wk = 0.0020576 k( 167) = ( 0.3333333 0.2075904 0.4755095), wk = 0.0020576 k( 168) = ( 0.3333333 0.2075904 -0.4160708), wk = 0.0020576 k( 169) = ( 0.3333333 0.2075904 -0.2377548), wk = 0.0020576 k( 170) = ( 0.3333333 0.2075904 -0.0594387), wk = 0.0020576 k( 171) = ( 0.4444444 0.4997067 0.2377548), wk = 0.0020576 k( 172) = ( 0.4444444 0.4997067 0.4160708), wk = 0.0020576 k( 173) = ( 0.4444444 0.4997067 0.5943869), wk = 0.0020576 k( 174) = ( 0.4444444 0.4997067 -0.2971935), wk = 0.0020576 k( 175) = ( 0.4444444 0.4997067 -0.1188774), wk = 0.0020576 k( 176) = ( 0.4444444 0.4997067 0.0594387), wk = 0.0020576 k( 177) = ( 0.4444444 0.6668963 0.2971935), wk = 0.0020576 k( 178) = ( 0.4444444 0.6668963 0.4755095), wk = 0.0020576 k( 179) = ( 0.4444444 0.6668963 0.6538256), wk = 0.0020576 k( 180) = ( 0.4444444 0.6668963 -0.2377548), wk = 0.0020576 k( 181) = ( 0.4444444 0.6668963 -0.0594387), wk = 0.0020576 k( 182) = ( 0.4444444 0.6668963 0.1188774), wk = 0.0020576 k( 183) = ( 0.4444444 0.8340858 0.3566321), wk = 0.0041152 k( 184) = ( 0.4444444 0.8340858 0.5349482), wk = 0.0041152 k( 185) = ( 0.4444444 0.8340858 -0.1783161), wk = 0.0041152 k( 186) = ( 0.4444444 0.8340858 -0.0000000), wk = 0.0041152 k( 187) = ( 0.4444444 1.0012754 0.4160708), wk = 0.0020576 k( 188) = ( 0.4444444 1.0012754 0.5943869), wk = 0.0020576 k( 189) = ( 0.4444444 1.0012754 0.7727030), wk = 0.0020576 k( 190) = ( 0.4444444 1.0012754 -0.1188774), wk = 0.0020576 k( 191) = ( 0.4444444 1.0012754 0.0594387), wk = 0.0020576 k( 192) = ( 0.4444444 1.0012754 0.2377548), wk = 0.0020576 k( 193) = ( 0.4444444 1.1684650 0.4755095), wk = 0.0020576 k( 194) = ( 0.4444444 1.1684650 0.6538256), wk = 0.0020576 k( 195) = ( 0.4444444 1.1684650 0.8321417), wk = 0.0020576 k( 196) = ( 0.4444444 1.1684650 -0.0594387), wk = 0.0020576 k( 197) = ( 0.4444444 1.1684650 0.1188774), wk = 0.0020576 k( 198) = ( 0.4444444 1.1684650 0.2971935), wk = 0.0020576 k( 199) = ( 0.4444444 -0.1690516 -0.0000000), wk = 0.0041152 k( 200) = ( 0.4444444 -0.1690516 0.1783161), wk = 0.0041152 k( 201) = ( 0.4444444 -0.1690516 0.3566321), wk = 0.0041152 k( 202) = ( 0.4444444 -0.1690516 -0.5349482), wk = 0.0041152 k( 203) = ( 0.4444444 -0.0018620 0.0594387), wk = 0.0020576 k( 204) = ( 0.4444444 -0.0018620 0.2377548), wk = 0.0020576 k( 205) = ( 0.4444444 -0.0018620 0.4160708), wk = 0.0020576 k( 206) = ( 0.4444444 -0.0018620 -0.4755095), wk = 0.0020576 k( 207) = ( 0.4444444 -0.0018620 -0.2971935), wk = 0.0020576 k( 208) = ( 0.4444444 -0.0018620 -0.1188774), wk = 0.0020576 k( 209) = ( 0.4444444 0.1653276 0.1188774), wk = 0.0020576 k( 210) = ( 0.4444444 0.1653276 0.2971935), wk = 0.0020576 k( 211) = ( 0.4444444 0.1653276 0.4755095), wk = 0.0020576 k( 212) = ( 0.4444444 0.1653276 -0.4160708), wk = 0.0020576 k( 213) = ( 0.4444444 0.1653276 -0.2377548), wk = 0.0020576 k( 214) = ( 0.4444444 0.1653276 -0.0594387), wk = 0.0020576 k( 215) = ( 0.4444444 0.3325171 0.1783161), wk = 0.0041152 k( 216) = ( 0.4444444 0.3325171 0.3566321), wk = 0.0041152 k( 217) = ( 0.4444444 0.3325171 0.5349482), wk = 0.0041152 k( 218) = ( 0.4444444 0.3325171 -0.0000000), wk = 0.0041152 k( 219) = ( 0.0000000 -0.1671896 0.0594387), wk = 0.0020576 k( 220) = ( 0.0000000 -0.1671896 0.2377548), wk = 0.0020576 k( 221) = ( 0.0000000 -0.1671896 0.4160708), wk = 0.0020576 k( 222) = ( 0.0000000 -0.1671896 -0.4755095), wk = 0.0020576 k( 223) = ( 0.0000000 -0.1671896 -0.2971935), wk = 0.0020576 k( 224) = ( 0.0000000 -0.1671896 -0.1188774), wk = 0.0020576 k( 225) = ( 0.0000000 -0.3343791 0.1188774), wk = 0.0020576 k( 226) = ( 0.0000000 -0.3343791 0.2971935), wk = 0.0020576 k( 227) = ( 0.0000000 -0.3343791 0.4755095), wk = 0.0020576 k( 228) = ( 0.0000000 -0.3343791 -0.4160708), wk = 0.0020576 k( 229) = ( 0.0000000 -0.3343791 -0.2377548), wk = 0.0020576 k( 230) = ( 0.0000000 -0.3343791 -0.0594387), wk = 0.0020576 k( 231) = ( 0.0000000 -0.5015687 0.1783161), wk = 0.0041152 k( 232) = ( 0.0000000 -0.5015687 0.3566321), wk = 0.0041152 k( 233) = ( 0.0000000 -0.6687583 0.2377548), wk = 0.0020576 k( 234) = ( 0.0000000 -0.6687583 0.4160708), wk = 0.0020576 k( 235) = ( 0.0000000 -0.6687583 0.5943869), wk = 0.0020576 k( 236) = ( 0.0000000 -0.6687583 -0.2971935), wk = 0.0020576 k( 237) = ( 0.0000000 -0.6687583 -0.1188774), wk = 0.0020576 k( 238) = ( 0.0000000 -0.6687583 0.0594387), wk = 0.0020576 k( 239) = ( -0.1111111 -0.1249267 0.0594387), wk = 0.0020576 k( 240) = ( -0.1111111 -0.1249267 0.2377548), wk = 0.0020576 k( 241) = ( -0.1111111 -0.1249267 0.4160708), wk = 0.0020576 k( 242) = ( -0.1111111 -0.1249267 -0.4755095), wk = 0.0020576 k( 243) = ( -0.1111111 -0.1249267 -0.2971935), wk = 0.0020576 k( 244) = ( -0.1111111 -0.1249267 -0.1188774), wk = 0.0020576 k( 245) = ( -0.1111111 -0.2921162 0.1188774), wk = 0.0020576 k( 246) = ( -0.1111111 -0.2921162 0.2971935), wk = 0.0020576 k( 247) = ( -0.1111111 -0.2921162 0.4755095), wk = 0.0020576 k( 248) = ( -0.1111111 -0.2921162 -0.4160708), wk = 0.0020576 k( 249) = ( -0.1111111 -0.2921162 -0.2377548), wk = 0.0020576 k( 250) = ( -0.1111111 -0.2921162 -0.0594387), wk = 0.0020576 k( 251) = ( -0.1111111 -0.4593058 0.1783161), wk = 0.0041152 k( 252) = ( -0.1111111 -0.4593058 0.3566321), wk = 0.0041152 k( 253) = ( -0.1111111 -0.6264954 0.2377548), wk = 0.0020576 k( 254) = ( -0.1111111 -0.6264954 0.4160708), wk = 0.0020576 k( 255) = ( -0.1111111 -0.6264954 0.5943869), wk = 0.0020576 k( 256) = ( -0.1111111 -0.6264954 -0.2971935), wk = 0.0020576 k( 257) = ( -0.1111111 -0.6264954 -0.1188774), wk = 0.0020576 k( 258) = ( -0.1111111 -0.6264954 0.0594387), wk = 0.0020576 k( 259) = ( -0.1111111 -0.7936850 0.2971935), wk = 0.0020576 k( 260) = ( -0.1111111 -0.7936850 0.4755095), wk = 0.0020576 k( 261) = ( -0.1111111 -0.7936850 0.6538256), wk = 0.0020576 k( 262) = ( -0.1111111 -0.7936850 -0.2377548), wk = 0.0020576 k( 263) = ( -0.1111111 -0.7936850 -0.0594387), wk = 0.0020576 k( 264) = ( -0.1111111 -0.7936850 0.1188774), wk = 0.0020576 k( 265) = ( -0.1111111 0.5438316 -0.1783161), wk = 0.0041152 k( 266) = ( -0.1111111 0.5438316 -0.7132643), wk = 0.0041152 k( 267) = ( -0.1111111 0.3766420 -0.1188774), wk = 0.0020576 k( 268) = ( -0.1111111 0.3766420 0.0594387), wk = 0.0020576 k( 269) = ( -0.1111111 0.3766420 0.2377548), wk = 0.0020576 k( 270) = ( -0.1111111 0.3766420 -0.6538256), wk = 0.0020576 k( 271) = ( -0.1111111 0.3766420 -0.4755095), wk = 0.0020576 k( 272) = ( -0.1111111 0.3766420 -0.2971935), wk = 0.0020576 k( 273) = ( -0.1111111 0.2094525 -0.0594387), wk = 0.0020576 k( 274) = ( -0.1111111 0.2094525 0.1188774), wk = 0.0020576 k( 275) = ( -0.1111111 0.2094525 0.2971935), wk = 0.0020576 k( 276) = ( -0.1111111 0.2094525 -0.5943869), wk = 0.0020576 k( 277) = ( -0.1111111 0.2094525 -0.4160708), wk = 0.0020576 k( 278) = ( -0.1111111 0.2094525 -0.2377548), wk = 0.0020576 k( 279) = ( -0.1111111 0.0422629 0.1783161), wk = 0.0041152 k( 280) = ( -0.1111111 0.0422629 0.3566321), wk = 0.0041152 k( 281) = ( -0.2222222 -0.2498533 0.1188774), wk = 0.0020576 k( 282) = ( -0.2222222 -0.2498533 0.2971935), wk = 0.0020576 k( 283) = ( -0.2222222 -0.2498533 0.4755095), wk = 0.0020576 k( 284) = ( -0.2222222 -0.2498533 -0.4160708), wk = 0.0020576 k( 285) = ( -0.2222222 -0.2498533 -0.2377548), wk = 0.0020576 k( 286) = ( -0.2222222 -0.2498533 -0.0594387), wk = 0.0020576 k( 287) = ( -0.2222222 -0.4170429 0.1783161), wk = 0.0041152 k( 288) = ( -0.2222222 -0.4170429 0.3566321), wk = 0.0041152 k( 289) = ( -0.2222222 -0.5842325 0.2377548), wk = 0.0020576 k( 290) = ( -0.2222222 -0.5842325 0.4160708), wk = 0.0020576 k( 291) = ( -0.2222222 -0.5842325 0.5943869), wk = 0.0020576 k( 292) = ( -0.2222222 -0.5842325 -0.2971935), wk = 0.0020576 k( 293) = ( -0.2222222 -0.5842325 -0.1188774), wk = 0.0020576 k( 294) = ( -0.2222222 -0.5842325 0.0594387), wk = 0.0020576 k( 295) = ( -0.2222222 -0.7514221 0.2971935), wk = 0.0020576 k( 296) = ( -0.2222222 -0.7514221 0.4755095), wk = 0.0020576 k( 297) = ( -0.2222222 -0.7514221 0.6538256), wk = 0.0020576 k( 298) = ( -0.2222222 -0.7514221 -0.2377548), wk = 0.0020576 k( 299) = ( -0.2222222 -0.7514221 -0.0594387), wk = 0.0020576 k( 300) = ( -0.2222222 -0.7514221 0.1188774), wk = 0.0020576 k( 301) = ( -0.2222222 -0.9186116 0.3566321), wk = 0.0041152 k( 302) = ( -0.2222222 -0.9186116 -0.1783161), wk = 0.0041152 k( 303) = ( -0.2222222 0.4189049 -0.1188774), wk = 0.0020576 k( 304) = ( -0.2222222 0.4189049 0.0594387), wk = 0.0020576 k( 305) = ( -0.2222222 0.4189049 0.2377548), wk = 0.0020576 k( 306) = ( -0.2222222 0.4189049 -0.6538256), wk = 0.0020576 k( 307) = ( -0.2222222 0.4189049 -0.4755095), wk = 0.0020576 k( 308) = ( -0.2222222 0.4189049 -0.2971935), wk = 0.0020576 k( 309) = ( -0.2222222 0.2517154 -0.0594387), wk = 0.0020576 k( 310) = ( -0.2222222 0.2517154 0.1188774), wk = 0.0020576 k( 311) = ( -0.2222222 0.2517154 0.2971935), wk = 0.0020576 k( 312) = ( -0.2222222 0.2517154 -0.5943869), wk = 0.0020576 k( 313) = ( -0.2222222 0.2517154 -0.4160708), wk = 0.0020576 k( 314) = ( -0.2222222 0.2517154 -0.2377548), wk = 0.0020576 k( 315) = ( -0.2222222 0.0845258 0.1783161), wk = 0.0041152 k( 316) = ( -0.2222222 0.0845258 0.3566321), wk = 0.0041152 k( 317) = ( -0.2222222 -0.0826638 0.0594387), wk = 0.0020576 k( 318) = ( -0.2222222 -0.0826638 0.2377548), wk = 0.0020576 k( 319) = ( -0.2222222 -0.0826638 0.4160708), wk = 0.0020576 k( 320) = ( -0.2222222 -0.0826638 -0.4755095), wk = 0.0020576 k( 321) = ( -0.2222222 -0.0826638 -0.2971935), wk = 0.0020576 k( 322) = ( -0.2222222 -0.0826638 -0.1188774), wk = 0.0020576 k( 323) = ( -0.3333333 -0.3747800 0.1783161), wk = 0.0041152 k( 324) = ( -0.3333333 -0.3747800 0.3566321), wk = 0.0041152 k( 325) = ( -0.3333333 -0.5419696 0.2377548), wk = 0.0020576 k( 326) = ( -0.3333333 -0.5419696 0.4160708), wk = 0.0020576 k( 327) = ( -0.3333333 -0.5419696 0.5943869), wk = 0.0020576 k( 328) = ( -0.3333333 -0.5419696 -0.2971935), wk = 0.0020576 k( 329) = ( -0.3333333 -0.5419696 -0.1188774), wk = 0.0020576 k( 330) = ( -0.3333333 -0.5419696 0.0594387), wk = 0.0020576 k( 331) = ( -0.3333333 -0.7091592 0.2971935), wk = 0.0020576 k( 332) = ( -0.3333333 -0.7091592 0.4755095), wk = 0.0020576 k( 333) = ( -0.3333333 -0.7091592 0.6538256), wk = 0.0020576 k( 334) = ( -0.3333333 -0.7091592 -0.2377548), wk = 0.0020576 k( 335) = ( -0.3333333 -0.7091592 -0.0594387), wk = 0.0020576 k( 336) = ( -0.3333333 -0.7091592 0.1188774), wk = 0.0020576 k( 337) = ( -0.3333333 -0.8763487 0.3566321), wk = 0.0041152 k( 338) = ( -0.3333333 -0.8763487 -0.1783161), wk = 0.0041152 k( 339) = ( -0.3333333 -1.0435383 0.4160708), wk = 0.0020576 k( 340) = ( -0.3333333 -1.0435383 0.5943869), wk = 0.0020576 k( 341) = ( -0.3333333 -1.0435383 0.7727030), wk = 0.0020576 k( 342) = ( -0.3333333 -1.0435383 -0.1188774), wk = 0.0020576 k( 343) = ( -0.3333333 -1.0435383 0.0594387), wk = 0.0020576 k( 344) = ( -0.3333333 -1.0435383 0.2377548), wk = 0.0020576 k( 345) = ( -0.3333333 0.2939783 -0.0594387), wk = 0.0020576 k( 346) = ( -0.3333333 0.2939783 0.1188774), wk = 0.0020576 k( 347) = ( -0.3333333 0.2939783 0.2971935), wk = 0.0020576 k( 348) = ( -0.3333333 0.2939783 -0.5943869), wk = 0.0020576 k( 349) = ( -0.3333333 0.2939783 -0.4160708), wk = 0.0020576 k( 350) = ( -0.3333333 0.2939783 -0.2377548), wk = 0.0020576 k( 351) = ( -0.3333333 0.1267887 0.1783161), wk = 0.0041152 k( 352) = ( -0.3333333 0.1267887 0.3566321), wk = 0.0041152 k( 353) = ( -0.3333333 -0.0404009 0.0594387), wk = 0.0020576 k( 354) = ( -0.3333333 -0.0404009 0.2377548), wk = 0.0020576 k( 355) = ( -0.3333333 -0.0404009 0.4160708), wk = 0.0020576 k( 356) = ( -0.3333333 -0.0404009 -0.4755095), wk = 0.0020576 k( 357) = ( -0.3333333 -0.0404009 -0.2971935), wk = 0.0020576 k( 358) = ( -0.3333333 -0.0404009 -0.1188774), wk = 0.0020576 k( 359) = ( -0.3333333 -0.2075904 0.1188774), wk = 0.0020576 k( 360) = ( -0.3333333 -0.2075904 0.2971935), wk = 0.0020576 k( 361) = ( -0.3333333 -0.2075904 0.4755095), wk = 0.0020576 k( 362) = ( -0.3333333 -0.2075904 -0.4160708), wk = 0.0020576 k( 363) = ( -0.3333333 -0.2075904 -0.2377548), wk = 0.0020576 k( 364) = ( -0.3333333 -0.2075904 -0.0594387), wk = 0.0020576 k( 365) = ( -0.4444444 -0.4997067 0.2377548), wk = 0.0020576 k( 366) = ( -0.4444444 -0.4997067 0.4160708), wk = 0.0020576 k( 367) = ( -0.4444444 -0.4997067 0.5943869), wk = 0.0020576 k( 368) = ( -0.4444444 -0.4997067 -0.2971935), wk = 0.0020576 k( 369) = ( -0.4444444 -0.4997067 -0.1188774), wk = 0.0020576 k( 370) = ( -0.4444444 -0.4997067 0.0594387), wk = 0.0020576 k( 371) = ( -0.4444444 -0.6668963 0.2971935), wk = 0.0020576 k( 372) = ( -0.4444444 -0.6668963 0.4755095), wk = 0.0020576 k( 373) = ( -0.4444444 -0.6668963 0.6538256), wk = 0.0020576 k( 374) = ( -0.4444444 -0.6668963 -0.2377548), wk = 0.0020576 k( 375) = ( -0.4444444 -0.6668963 -0.0594387), wk = 0.0020576 k( 376) = ( -0.4444444 -0.6668963 0.1188774), wk = 0.0020576 k( 377) = ( -0.4444444 -0.8340858 0.3566321), wk = 0.0041152 k( 378) = ( -0.4444444 -0.8340858 -0.1783161), wk = 0.0041152 k( 379) = ( -0.4444444 -1.0012754 0.4160708), wk = 0.0020576 k( 380) = ( -0.4444444 -1.0012754 0.5943869), wk = 0.0020576 k( 381) = ( -0.4444444 -1.0012754 0.7727030), wk = 0.0020576 k( 382) = ( -0.4444444 -1.0012754 -0.1188774), wk = 0.0020576 k( 383) = ( -0.4444444 -1.0012754 0.0594387), wk = 0.0020576 k( 384) = ( -0.4444444 -1.0012754 0.2377548), wk = 0.0020576 k( 385) = ( -0.4444444 -1.1684650 0.4755095), wk = 0.0020576 k( 386) = ( -0.4444444 -1.1684650 0.6538256), wk = 0.0020576 k( 387) = ( -0.4444444 -1.1684650 0.8321417), wk = 0.0020576 k( 388) = ( -0.4444444 -1.1684650 -0.0594387), wk = 0.0020576 k( 389) = ( -0.4444444 -1.1684650 0.1188774), wk = 0.0020576 k( 390) = ( -0.4444444 -1.1684650 0.2971935), wk = 0.0020576 k( 391) = ( -0.4444444 0.1690516 0.1783161), wk = 0.0041152 k( 392) = ( -0.4444444 0.1690516 0.3566321), wk = 0.0041152 k( 393) = ( -0.4444444 0.0018620 0.0594387), wk = 0.0020576 k( 394) = ( -0.4444444 0.0018620 0.2377548), wk = 0.0020576 k( 395) = ( -0.4444444 0.0018620 0.4160708), wk = 0.0020576 k( 396) = ( -0.4444444 0.0018620 -0.4755095), wk = 0.0020576 k( 397) = ( -0.4444444 0.0018620 -0.2971935), wk = 0.0020576 k( 398) = ( -0.4444444 0.0018620 -0.1188774), wk = 0.0020576 k( 399) = ( -0.4444444 -0.1653276 0.1188774), wk = 0.0020576 k( 400) = ( -0.4444444 -0.1653276 0.2971935), wk = 0.0020576 k( 401) = ( -0.4444444 -0.1653276 0.4755095), wk = 0.0020576 k( 402) = ( -0.4444444 -0.1653276 -0.4160708), wk = 0.0020576 k( 403) = ( -0.4444444 -0.1653276 -0.2377548), wk = 0.0020576 k( 404) = ( -0.4444444 -0.1653276 -0.0594387), wk = 0.0020576 k( 405) = ( -0.4444444 -0.3325171 0.1783161), wk = 0.0041152 k( 406) = ( -0.4444444 -0.3325171 0.3566321), wk = 0.0041152 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020576 k( 5) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0020576 k( 6) = ( 0.0000000 0.1111111 0.1666667), wk = 0.0020576 k( 7) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0020576 k( 8) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0020576 k( 9) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0020576 k( 10) = ( 0.0000000 0.1111111 -0.1666667), wk = 0.0020576 k( 11) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0020576 k( 12) = ( 0.0000000 0.2222222 0.1666667), wk = 0.0020576 k( 13) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0020576 k( 14) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0020576 k( 15) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0020576 k( 16) = ( 0.0000000 0.2222222 -0.1666667), wk = 0.0020576 k( 17) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0041152 k( 18) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0041152 k( 19) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0041152 k( 20) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0041152 k( 21) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0020576 k( 22) = ( 0.0000000 0.4444444 0.1666667), wk = 0.0020576 k( 23) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0020576 k( 24) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0020576 k( 25) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0020576 k( 26) = ( 0.0000000 0.4444444 -0.1666667), wk = 0.0020576 k( 27) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0020576 k( 28) = ( 0.1111111 -0.0000000 0.1666667), wk = 0.0020576 k( 29) = ( 0.1111111 -0.0000000 0.3333333), wk = 0.0020576 k( 30) = ( 0.1111111 -0.0000000 -0.5000000), wk = 0.0020576 k( 31) = ( 0.1111111 -0.0000000 -0.3333333), wk = 0.0020576 k( 32) = ( 0.1111111 -0.0000000 -0.1666667), wk = 0.0020576 k( 33) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0020576 k( 34) = ( 0.1111111 0.1111111 0.1666667), wk = 0.0020576 k( 35) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0020576 k( 36) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0020576 k( 37) = ( 0.1111111 0.1111111 -0.3333333), wk = 0.0020576 k( 38) = ( 0.1111111 0.1111111 -0.1666667), wk = 0.0020576 k( 39) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0041152 k( 40) = ( 0.1111111 0.2222222 0.1666667), wk = 0.0041152 k( 41) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0041152 k( 42) = ( 0.1111111 0.2222222 -0.1666667), wk = 0.0041152 k( 43) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0020576 k( 44) = ( 0.1111111 0.3333333 0.1666667), wk = 0.0020576 k( 45) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0020576 k( 46) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0020576 k( 47) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0020576 k( 48) = ( 0.1111111 0.3333333 -0.1666667), wk = 0.0020576 k( 49) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0020576 k( 50) = ( 0.1111111 0.4444444 0.1666667), wk = 0.0020576 k( 51) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0020576 k( 52) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0020576 k( 53) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0020576 k( 54) = ( 0.1111111 0.4444444 -0.1666667), wk = 0.0020576 k( 55) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0041152 k( 56) = ( 0.1111111 -0.4444444 0.1666667), wk = 0.0041152 k( 57) = ( 0.1111111 -0.4444444 -0.5000000), wk = 0.0041152 k( 58) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0041152 k( 59) = ( 0.1111111 -0.3333333 0.0000000), wk = 0.0020576 k( 60) = ( 0.1111111 -0.3333333 0.1666667), wk = 0.0020576 k( 61) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0020576 k( 62) = ( 0.1111111 -0.3333333 -0.5000000), wk = 0.0020576 k( 63) = ( 0.1111111 -0.3333333 -0.3333333), wk = 0.0020576 k( 64) = ( 0.1111111 -0.3333333 -0.1666667), wk = 0.0020576 k( 65) = ( 0.1111111 -0.2222222 -0.0000000), wk = 0.0020576 k( 66) = ( 0.1111111 -0.2222222 0.1666667), wk = 0.0020576 k( 67) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0020576 k( 68) = ( 0.1111111 -0.2222222 -0.5000000), wk = 0.0020576 k( 69) = ( 0.1111111 -0.2222222 -0.3333333), wk = 0.0020576 k( 70) = ( 0.1111111 -0.2222222 -0.1666667), wk = 0.0020576 k( 71) = ( 0.1111111 -0.1111111 -0.0000000), wk = 0.0041152 k( 72) = ( 0.1111111 -0.1111111 0.1666667), wk = 0.0041152 k( 73) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0041152 k( 74) = ( 0.1111111 -0.1111111 -0.5000000), wk = 0.0041152 k( 75) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0020576 k( 76) = ( 0.2222222 -0.0000000 0.1666667), wk = 0.0020576 k( 77) = ( 0.2222222 -0.0000000 0.3333333), wk = 0.0020576 k( 78) = ( 0.2222222 -0.0000000 -0.5000000), wk = 0.0020576 k( 79) = ( 0.2222222 -0.0000000 -0.3333333), wk = 0.0020576 k( 80) = ( 0.2222222 -0.0000000 -0.1666667), wk = 0.0020576 k( 81) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0041152 k( 82) = ( 0.2222222 0.1111111 0.1666667), wk = 0.0041152 k( 83) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0041152 k( 84) = ( 0.2222222 0.1111111 -0.1666667), wk = 0.0041152 k( 85) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0020576 k( 86) = ( 0.2222222 0.2222222 0.1666667), wk = 0.0020576 k( 87) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0020576 k( 88) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0020576 k( 89) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0020576 k( 90) = ( 0.2222222 0.2222222 -0.1666667), wk = 0.0020576 k( 91) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0020576 k( 92) = ( 0.2222222 0.3333333 0.1666667), wk = 0.0020576 k( 93) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0020576 k( 94) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0020576 k( 95) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0020576 k( 96) = ( 0.2222222 0.3333333 -0.1666667), wk = 0.0020576 k( 97) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0041152 k( 98) = ( 0.2222222 0.4444444 0.1666667), wk = 0.0041152 k( 99) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0041152 k( 100) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0041152 k( 101) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0020576 k( 102) = ( 0.2222222 -0.4444444 0.1666667), wk = 0.0020576 k( 103) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0020576 k( 104) = ( 0.2222222 -0.4444444 -0.5000000), wk = 0.0020576 k( 105) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0020576 k( 106) = ( 0.2222222 -0.4444444 -0.1666667), wk = 0.0020576 k( 107) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0020576 k( 108) = ( 0.2222222 -0.3333333 0.1666667), wk = 0.0020576 k( 109) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0020576 k( 110) = ( 0.2222222 -0.3333333 -0.5000000), wk = 0.0020576 k( 111) = ( 0.2222222 -0.3333333 -0.3333333), wk = 0.0020576 k( 112) = ( 0.2222222 -0.3333333 -0.1666667), wk = 0.0020576 k( 113) = ( 0.2222222 -0.2222222 -0.0000000), wk = 0.0041152 k( 114) = ( 0.2222222 -0.2222222 0.1666667), wk = 0.0041152 k( 115) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0041152 k( 116) = ( 0.2222222 -0.2222222 -0.5000000), wk = 0.0041152 k( 117) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0020576 k( 118) = ( 0.2222222 -0.1111111 0.1666667), wk = 0.0020576 k( 119) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0020576 k( 120) = ( 0.2222222 -0.1111111 -0.5000000), wk = 0.0020576 k( 121) = ( 0.2222222 -0.1111111 -0.3333333), wk = 0.0020576 k( 122) = ( 0.2222222 -0.1111111 -0.1666667), wk = 0.0020576 k( 123) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0041152 k( 124) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0041152 k( 125) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0041152 k( 126) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0041152 k( 127) = ( 0.3333333 0.1111111 -0.0000000), wk = 0.0020576 k( 128) = ( 0.3333333 0.1111111 0.1666667), wk = 0.0020576 k( 129) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0020576 k( 130) = ( 0.3333333 0.1111111 -0.5000000), wk = 0.0020576 k( 131) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0020576 k( 132) = ( 0.3333333 0.1111111 -0.1666667), wk = 0.0020576 k( 133) = ( 0.3333333 0.2222222 -0.0000000), wk = 0.0020576 k( 134) = ( 0.3333333 0.2222222 0.1666667), wk = 0.0020576 k( 135) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0020576 k( 136) = ( 0.3333333 0.2222222 -0.5000000), wk = 0.0020576 k( 137) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0020576 k( 138) = ( 0.3333333 0.2222222 -0.1666667), wk = 0.0020576 k( 139) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0041152 k( 140) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0041152 k( 141) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0041152 k( 142) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0041152 k( 143) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0020576 k( 144) = ( 0.3333333 0.4444444 0.1666667), wk = 0.0020576 k( 145) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0020576 k( 146) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0020576 k( 147) = ( 0.3333333 0.4444444 -0.3333333), wk = 0.0020576 k( 148) = ( 0.3333333 0.4444444 -0.1666667), wk = 0.0020576 k( 149) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0020576 k( 150) = ( 0.3333333 -0.4444444 0.1666667), wk = 0.0020576 k( 151) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0020576 k( 152) = ( 0.3333333 -0.4444444 -0.5000000), wk = 0.0020576 k( 153) = ( 0.3333333 -0.4444444 -0.3333333), wk = 0.0020576 k( 154) = ( 0.3333333 -0.4444444 -0.1666667), wk = 0.0020576 k( 155) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0041152 k( 156) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0041152 k( 157) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0041152 k( 158) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0041152 k( 159) = ( 0.3333333 -0.2222222 -0.0000000), wk = 0.0020576 k( 160) = ( 0.3333333 -0.2222222 0.1666667), wk = 0.0020576 k( 161) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0020576 k( 162) = ( 0.3333333 -0.2222222 -0.5000000), wk = 0.0020576 k( 163) = ( 0.3333333 -0.2222222 -0.3333333), wk = 0.0020576 k( 164) = ( 0.3333333 -0.2222222 -0.1666667), wk = 0.0020576 k( 165) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0020576 k( 166) = ( 0.3333333 -0.1111111 0.1666667), wk = 0.0020576 k( 167) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0020576 k( 168) = ( 0.3333333 -0.1111111 -0.5000000), wk = 0.0020576 k( 169) = ( 0.3333333 -0.1111111 -0.3333333), wk = 0.0020576 k( 170) = ( 0.3333333 -0.1111111 -0.1666667), wk = 0.0020576 k( 171) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0020576 k( 172) = ( 0.4444444 -0.0000000 0.1666667), wk = 0.0020576 k( 173) = ( 0.4444444 -0.0000000 0.3333333), wk = 0.0020576 k( 174) = ( 0.4444444 -0.0000000 -0.5000000), wk = 0.0020576 k( 175) = ( 0.4444444 -0.0000000 -0.3333333), wk = 0.0020576 k( 176) = ( 0.4444444 -0.0000000 -0.1666667), wk = 0.0020576 k( 177) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0020576 k( 178) = ( 0.4444444 0.1111111 0.1666667), wk = 0.0020576 k( 179) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0020576 k( 180) = ( 0.4444444 0.1111111 -0.5000000), wk = 0.0020576 k( 181) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0020576 k( 182) = ( 0.4444444 0.1111111 -0.1666667), wk = 0.0020576 k( 183) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0041152 k( 184) = ( 0.4444444 0.2222222 0.1666667), wk = 0.0041152 k( 185) = ( 0.4444444 0.2222222 -0.5000000), wk = 0.0041152 k( 186) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0041152 k( 187) = ( 0.4444444 0.3333333 -0.0000000), wk = 0.0020576 k( 188) = ( 0.4444444 0.3333333 0.1666667), wk = 0.0020576 k( 189) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0020576 k( 190) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0020576 k( 191) = ( 0.4444444 0.3333333 -0.3333333), wk = 0.0020576 k( 192) = ( 0.4444444 0.3333333 -0.1666667), wk = 0.0020576 k( 193) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0020576 k( 194) = ( 0.4444444 0.4444444 0.1666667), wk = 0.0020576 k( 195) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0020576 k( 196) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0020576 k( 197) = ( 0.4444444 0.4444444 -0.3333333), wk = 0.0020576 k( 198) = ( 0.4444444 0.4444444 -0.1666667), wk = 0.0020576 k( 199) = ( 0.4444444 -0.4444444 -0.0000000), wk = 0.0041152 k( 200) = ( 0.4444444 -0.4444444 0.1666667), wk = 0.0041152 k( 201) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0041152 k( 202) = ( 0.4444444 -0.4444444 -0.5000000), wk = 0.0041152 k( 203) = ( 0.4444444 -0.3333333 -0.0000000), wk = 0.0020576 k( 204) = ( 0.4444444 -0.3333333 0.1666667), wk = 0.0020576 k( 205) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0020576 k( 206) = ( 0.4444444 -0.3333333 -0.5000000), wk = 0.0020576 k( 207) = ( 0.4444444 -0.3333333 -0.3333333), wk = 0.0020576 k( 208) = ( 0.4444444 -0.3333333 -0.1666667), wk = 0.0020576 k( 209) = ( 0.4444444 -0.2222222 -0.0000000), wk = 0.0020576 k( 210) = ( 0.4444444 -0.2222222 0.1666667), wk = 0.0020576 k( 211) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0020576 k( 212) = ( 0.4444444 -0.2222222 -0.5000000), wk = 0.0020576 k( 213) = ( 0.4444444 -0.2222222 -0.3333333), wk = 0.0020576 k( 214) = ( 0.4444444 -0.2222222 -0.1666667), wk = 0.0020576 k( 215) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0041152 k( 216) = ( 0.4444444 -0.1111111 0.1666667), wk = 0.0041152 k( 217) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0041152 k( 218) = ( 0.4444444 -0.1111111 -0.1666667), wk = 0.0041152 k( 219) = ( 0.0000000 -0.1111111 0.1111111), wk = 0.0020576 k( 220) = ( 0.0000000 -0.1111111 0.2777778), wk = 0.0020576 k( 221) = ( 0.0000000 -0.1111111 0.4444444), wk = 0.0020576 k( 222) = ( 0.0000000 -0.1111111 -0.3888889), wk = 0.0020576 k( 223) = ( 0.0000000 -0.1111111 -0.2222222), wk = 0.0020576 k( 224) = ( 0.0000000 -0.1111111 -0.0555556), wk = 0.0020576 k( 225) = ( 0.0000000 -0.2222222 0.2222222), wk = 0.0020576 k( 226) = ( 0.0000000 -0.2222222 0.3888889), wk = 0.0020576 k( 227) = ( 0.0000000 -0.2222222 0.5555556), wk = 0.0020576 k( 228) = ( 0.0000000 -0.2222222 -0.2777778), wk = 0.0020576 k( 229) = ( 0.0000000 -0.2222222 -0.1111111), wk = 0.0020576 k( 230) = ( 0.0000000 -0.2222222 0.0555556), wk = 0.0020576 k( 231) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0041152 k( 232) = ( 0.0000000 -0.3333333 0.5000000), wk = 0.0041152 k( 233) = ( 0.0000000 -0.4444444 0.4444444), wk = 0.0020576 k( 234) = ( 0.0000000 -0.4444444 0.6111111), wk = 0.0020576 k( 235) = ( 0.0000000 -0.4444444 0.7777778), wk = 0.0020576 k( 236) = ( 0.0000000 -0.4444444 -0.0555556), wk = 0.0020576 k( 237) = ( 0.0000000 -0.4444444 0.1111111), wk = 0.0020576 k( 238) = ( 0.0000000 -0.4444444 0.2777778), wk = 0.0020576 k( 239) = ( -0.1111111 0.0000000 0.1111111), wk = 0.0020576 k( 240) = ( -0.1111111 0.0000000 0.2777778), wk = 0.0020576 k( 241) = ( -0.1111111 0.0000000 0.4444444), wk = 0.0020576 k( 242) = ( -0.1111111 0.0000000 -0.3888889), wk = 0.0020576 k( 243) = ( -0.1111111 0.0000000 -0.2222222), wk = 0.0020576 k( 244) = ( -0.1111111 0.0000000 -0.0555556), wk = 0.0020576 k( 245) = ( -0.1111111 -0.1111111 0.2222222), wk = 0.0020576 k( 246) = ( -0.1111111 -0.1111111 0.3888889), wk = 0.0020576 k( 247) = ( -0.1111111 -0.1111111 0.5555556), wk = 0.0020576 k( 248) = ( -0.1111111 -0.1111111 -0.2777778), wk = 0.0020576 k( 249) = ( -0.1111111 -0.1111111 -0.1111111), wk = 0.0020576 k( 250) = ( -0.1111111 -0.1111111 0.0555556), wk = 0.0020576 k( 251) = ( -0.1111111 -0.2222222 0.3333333), wk = 0.0041152 k( 252) = ( -0.1111111 -0.2222222 0.5000000), wk = 0.0041152 k( 253) = ( -0.1111111 -0.3333333 0.4444444), wk = 0.0020576 k( 254) = ( -0.1111111 -0.3333333 0.6111111), wk = 0.0020576 k( 255) = ( -0.1111111 -0.3333333 0.7777778), wk = 0.0020576 k( 256) = ( -0.1111111 -0.3333333 -0.0555556), wk = 0.0020576 k( 257) = ( -0.1111111 -0.3333333 0.1111111), wk = 0.0020576 k( 258) = ( -0.1111111 -0.3333333 0.2777778), wk = 0.0020576 k( 259) = ( -0.1111111 -0.4444444 0.5555556), wk = 0.0020576 k( 260) = ( -0.1111111 -0.4444444 0.7222222), wk = 0.0020576 k( 261) = ( -0.1111111 -0.4444444 0.8888889), wk = 0.0020576 k( 262) = ( -0.1111111 -0.4444444 0.0555556), wk = 0.0020576 k( 263) = ( -0.1111111 -0.4444444 0.2222222), wk = 0.0020576 k( 264) = ( -0.1111111 -0.4444444 0.3888889), wk = 0.0020576 k( 265) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0041152 k( 266) = ( -0.1111111 0.4444444 -0.8333333), wk = 0.0041152 k( 267) = ( -0.1111111 0.3333333 -0.2222222), wk = 0.0020576 k( 268) = ( -0.1111111 0.3333333 -0.0555556), wk = 0.0020576 k( 269) = ( -0.1111111 0.3333333 0.1111111), wk = 0.0020576 k( 270) = ( -0.1111111 0.3333333 -0.7222222), wk = 0.0020576 k( 271) = ( -0.1111111 0.3333333 -0.5555556), wk = 0.0020576 k( 272) = ( -0.1111111 0.3333333 -0.3888889), wk = 0.0020576 k( 273) = ( -0.1111111 0.2222222 -0.1111111), wk = 0.0020576 k( 274) = ( -0.1111111 0.2222222 0.0555556), wk = 0.0020576 k( 275) = ( -0.1111111 0.2222222 0.2222222), wk = 0.0020576 k( 276) = ( -0.1111111 0.2222222 -0.6111111), wk = 0.0020576 k( 277) = ( -0.1111111 0.2222222 -0.4444444), wk = 0.0020576 k( 278) = ( -0.1111111 0.2222222 -0.2777778), wk = 0.0020576 k( 279) = ( -0.1111111 0.1111111 0.1666667), wk = 0.0041152 k( 280) = ( -0.1111111 0.1111111 0.3333333), wk = 0.0041152 k( 281) = ( -0.2222222 0.0000000 0.2222222), wk = 0.0020576 k( 282) = ( -0.2222222 0.0000000 0.3888889), wk = 0.0020576 k( 283) = ( -0.2222222 0.0000000 0.5555556), wk = 0.0020576 k( 284) = ( -0.2222222 0.0000000 -0.2777778), wk = 0.0020576 k( 285) = ( -0.2222222 0.0000000 -0.1111111), wk = 0.0020576 k( 286) = ( -0.2222222 0.0000000 0.0555556), wk = 0.0020576 k( 287) = ( -0.2222222 -0.1111111 0.3333333), wk = 0.0041152 k( 288) = ( -0.2222222 -0.1111111 0.5000000), wk = 0.0041152 k( 289) = ( -0.2222222 -0.2222222 0.4444444), wk = 0.0020576 k( 290) = ( -0.2222222 -0.2222222 0.6111111), wk = 0.0020576 k( 291) = ( -0.2222222 -0.2222222 0.7777778), wk = 0.0020576 k( 292) = ( -0.2222222 -0.2222222 -0.0555556), wk = 0.0020576 k( 293) = ( -0.2222222 -0.2222222 0.1111111), wk = 0.0020576 k( 294) = ( -0.2222222 -0.2222222 0.2777778), wk = 0.0020576 k( 295) = ( -0.2222222 -0.3333333 0.5555556), wk = 0.0020576 k( 296) = ( -0.2222222 -0.3333333 0.7222222), wk = 0.0020576 k( 297) = ( -0.2222222 -0.3333333 0.8888889), wk = 0.0020576 k( 298) = ( -0.2222222 -0.3333333 0.0555556), wk = 0.0020576 k( 299) = ( -0.2222222 -0.3333333 0.2222222), wk = 0.0020576 k( 300) = ( -0.2222222 -0.3333333 0.3888889), wk = 0.0020576 k( 301) = ( -0.2222222 -0.4444444 0.6666667), wk = 0.0041152 k( 302) = ( -0.2222222 -0.4444444 0.1666667), wk = 0.0041152 k( 303) = ( -0.2222222 0.4444444 -0.2222222), wk = 0.0020576 k( 304) = ( -0.2222222 0.4444444 -0.0555556), wk = 0.0020576 k( 305) = ( -0.2222222 0.4444444 0.1111111), wk = 0.0020576 k( 306) = ( -0.2222222 0.4444444 -0.7222222), wk = 0.0020576 k( 307) = ( -0.2222222 0.4444444 -0.5555556), wk = 0.0020576 k( 308) = ( -0.2222222 0.4444444 -0.3888889), wk = 0.0020576 k( 309) = ( -0.2222222 0.3333333 -0.1111111), wk = 0.0020576 k( 310) = ( -0.2222222 0.3333333 0.0555556), wk = 0.0020576 k( 311) = ( -0.2222222 0.3333333 0.2222222), wk = 0.0020576 k( 312) = ( -0.2222222 0.3333333 -0.6111111), wk = 0.0020576 k( 313) = ( -0.2222222 0.3333333 -0.4444444), wk = 0.0020576 k( 314) = ( -0.2222222 0.3333333 -0.2777778), wk = 0.0020576 k( 315) = ( -0.2222222 0.2222222 0.1666667), wk = 0.0041152 k( 316) = ( -0.2222222 0.2222222 0.3333333), wk = 0.0041152 k( 317) = ( -0.2222222 0.1111111 0.1111111), wk = 0.0020576 k( 318) = ( -0.2222222 0.1111111 0.2777778), wk = 0.0020576 k( 319) = ( -0.2222222 0.1111111 0.4444444), wk = 0.0020576 k( 320) = ( -0.2222222 0.1111111 -0.3888889), wk = 0.0020576 k( 321) = ( -0.2222222 0.1111111 -0.2222222), wk = 0.0020576 k( 322) = ( -0.2222222 0.1111111 -0.0555556), wk = 0.0020576 k( 323) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0041152 k( 324) = ( -0.3333333 0.0000000 0.5000000), wk = 0.0041152 k( 325) = ( -0.3333333 -0.1111111 0.4444444), wk = 0.0020576 k( 326) = ( -0.3333333 -0.1111111 0.6111111), wk = 0.0020576 k( 327) = ( -0.3333333 -0.1111111 0.7777778), wk = 0.0020576 k( 328) = ( -0.3333333 -0.1111111 -0.0555556), wk = 0.0020576 k( 329) = ( -0.3333333 -0.1111111 0.1111111), wk = 0.0020576 k( 330) = ( -0.3333333 -0.1111111 0.2777778), wk = 0.0020576 k( 331) = ( -0.3333333 -0.2222222 0.5555556), wk = 0.0020576 k( 332) = ( -0.3333333 -0.2222222 0.7222222), wk = 0.0020576 k( 333) = ( -0.3333333 -0.2222222 0.8888889), wk = 0.0020576 k( 334) = ( -0.3333333 -0.2222222 0.0555556), wk = 0.0020576 k( 335) = ( -0.3333333 -0.2222222 0.2222222), wk = 0.0020576 k( 336) = ( -0.3333333 -0.2222222 0.3888889), wk = 0.0020576 k( 337) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0041152 k( 338) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0041152 k( 339) = ( -0.3333333 -0.4444444 0.7777778), wk = 0.0020576 k( 340) = ( -0.3333333 -0.4444444 0.9444444), wk = 0.0020576 k( 341) = ( -0.3333333 -0.4444444 1.1111111), wk = 0.0020576 k( 342) = ( -0.3333333 -0.4444444 0.2777778), wk = 0.0020576 k( 343) = ( -0.3333333 -0.4444444 0.4444444), wk = 0.0020576 k( 344) = ( -0.3333333 -0.4444444 0.6111111), wk = 0.0020576 k( 345) = ( -0.3333333 0.4444444 -0.1111111), wk = 0.0020576 k( 346) = ( -0.3333333 0.4444444 0.0555556), wk = 0.0020576 k( 347) = ( -0.3333333 0.4444444 0.2222222), wk = 0.0020576 k( 348) = ( -0.3333333 0.4444444 -0.6111111), wk = 0.0020576 k( 349) = ( -0.3333333 0.4444444 -0.4444444), wk = 0.0020576 k( 350) = ( -0.3333333 0.4444444 -0.2777778), wk = 0.0020576 k( 351) = ( -0.3333333 0.3333333 0.1666667), wk = 0.0041152 k( 352) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0041152 k( 353) = ( -0.3333333 0.2222222 0.1111111), wk = 0.0020576 k( 354) = ( -0.3333333 0.2222222 0.2777778), wk = 0.0020576 k( 355) = ( -0.3333333 0.2222222 0.4444444), wk = 0.0020576 k( 356) = ( -0.3333333 0.2222222 -0.3888889), wk = 0.0020576 k( 357) = ( -0.3333333 0.2222222 -0.2222222), wk = 0.0020576 k( 358) = ( -0.3333333 0.2222222 -0.0555556), wk = 0.0020576 k( 359) = ( -0.3333333 0.1111111 0.2222222), wk = 0.0020576 k( 360) = ( -0.3333333 0.1111111 0.3888889), wk = 0.0020576 k( 361) = ( -0.3333333 0.1111111 0.5555556), wk = 0.0020576 k( 362) = ( -0.3333333 0.1111111 -0.2777778), wk = 0.0020576 k( 363) = ( -0.3333333 0.1111111 -0.1111111), wk = 0.0020576 k( 364) = ( -0.3333333 0.1111111 0.0555556), wk = 0.0020576 k( 365) = ( -0.4444444 0.0000000 0.4444444), wk = 0.0020576 k( 366) = ( -0.4444444 0.0000000 0.6111111), wk = 0.0020576 k( 367) = ( -0.4444444 0.0000000 0.7777778), wk = 0.0020576 k( 368) = ( -0.4444444 0.0000000 -0.0555556), wk = 0.0020576 k( 369) = ( -0.4444444 0.0000000 0.1111111), wk = 0.0020576 k( 370) = ( -0.4444444 0.0000000 0.2777778), wk = 0.0020576 k( 371) = ( -0.4444444 -0.1111111 0.5555556), wk = 0.0020576 k( 372) = ( -0.4444444 -0.1111111 0.7222222), wk = 0.0020576 k( 373) = ( -0.4444444 -0.1111111 0.8888889), wk = 0.0020576 k( 374) = ( -0.4444444 -0.1111111 0.0555556), wk = 0.0020576 k( 375) = ( -0.4444444 -0.1111111 0.2222222), wk = 0.0020576 k( 376) = ( -0.4444444 -0.1111111 0.3888889), wk = 0.0020576 k( 377) = ( -0.4444444 -0.2222222 0.6666667), wk = 0.0041152 k( 378) = ( -0.4444444 -0.2222222 0.1666667), wk = 0.0041152 k( 379) = ( -0.4444444 -0.3333333 0.7777778), wk = 0.0020576 k( 380) = ( -0.4444444 -0.3333333 0.9444444), wk = 0.0020576 k( 381) = ( -0.4444444 -0.3333333 1.1111111), wk = 0.0020576 k( 382) = ( -0.4444444 -0.3333333 0.2777778), wk = 0.0020576 k( 383) = ( -0.4444444 -0.3333333 0.4444444), wk = 0.0020576 k( 384) = ( -0.4444444 -0.3333333 0.6111111), wk = 0.0020576 k( 385) = ( -0.4444444 -0.4444444 0.8888889), wk = 0.0020576 k( 386) = ( -0.4444444 -0.4444444 1.0555556), wk = 0.0020576 k( 387) = ( -0.4444444 -0.4444444 1.2222222), wk = 0.0020576 k( 388) = ( -0.4444444 -0.4444444 0.3888889), wk = 0.0020576 k( 389) = ( -0.4444444 -0.4444444 0.5555556), wk = 0.0020576 k( 390) = ( -0.4444444 -0.4444444 0.7222222), wk = 0.0020576 k( 391) = ( -0.4444444 0.4444444 0.1666667), wk = 0.0041152 k( 392) = ( -0.4444444 0.4444444 0.3333333), wk = 0.0041152 k( 393) = ( -0.4444444 0.3333333 0.1111111), wk = 0.0020576 k( 394) = ( -0.4444444 0.3333333 0.2777778), wk = 0.0020576 k( 395) = ( -0.4444444 0.3333333 0.4444444), wk = 0.0020576 k( 396) = ( -0.4444444 0.3333333 -0.3888889), wk = 0.0020576 k( 397) = ( -0.4444444 0.3333333 -0.2222222), wk = 0.0020576 k( 398) = ( -0.4444444 0.3333333 -0.0555556), wk = 0.0020576 k( 399) = ( -0.4444444 0.2222222 0.2222222), wk = 0.0020576 k( 400) = ( -0.4444444 0.2222222 0.3888889), wk = 0.0020576 k( 401) = ( -0.4444444 0.2222222 0.5555556), wk = 0.0020576 k( 402) = ( -0.4444444 0.2222222 -0.2777778), wk = 0.0020576 k( 403) = ( -0.4444444 0.2222222 -0.1111111), wk = 0.0020576 k( 404) = ( -0.4444444 0.2222222 0.0555556), wk = 0.0020576 k( 405) = ( -0.4444444 0.1111111 0.3333333), wk = 0.0041152 k( 406) = ( -0.4444444 0.1111111 0.5000000), wk = 0.0041152 Dense grid: 23791 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 11407 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 88, 28) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 662) G-vector shells 0.00 Mb ( 302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 88, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 19.98480, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 27.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-05, avg # of iterations = 4.3 total cpu time spent up to now is 41.1 secs total energy = -140.16057649 Ry Harris-Foulkes estimate = -140.16981267 Ry estimated scf accuracy < 0.01707725 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 53.0 secs total energy = -140.16392977 Ry Harris-Foulkes estimate = -140.16394675 Ry estimated scf accuracy < 0.00049611 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 3.7 total cpu time spent up to now is 67.3 secs total energy = -140.16400950 Ry Harris-Foulkes estimate = -140.16398566 Ry estimated scf accuracy < 0.00004076 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 77.7 secs total energy = -140.16401260 Ry Harris-Foulkes estimate = -140.16401263 Ry estimated scf accuracy < 0.00000021 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.5 total cpu time spent up to now is 92.4 secs total energy = -140.16401271 Ry Harris-Foulkes estimate = -140.16401271 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1429 PWs) bands (ev): -22.9728 -22.9728 -22.1958 -22.1958 -6.1865 -6.1865 -5.3990 -5.3990 -4.5179 -4.5179 -3.6608 -3.6608 -3.3185 -3.3185 -3.2706 -3.2706 9.3672 9.3672 10.6748 10.6748 13.8248 13.8248 13.8926 13.8926 14.9020 14.9020 18.2112 18.2125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1783 ( 1411 PWs) bands (ev): -22.9221 -22.9221 -22.2491 -22.2491 -6.0964 -6.0964 -5.3034 -5.3034 -4.6395 -4.6395 -3.7113 -3.7113 -3.4226 -3.4226 -3.3487 -3.3487 9.8394 9.8394 11.0786 11.0786 13.6901 13.6901 14.1237 14.1237 14.6767 14.6767 18.4819 18.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3566 ( 1411 PWs) bands (ev): -22.7825 -22.7825 -22.3938 -22.3938 -5.8348 -5.8348 -5.0708 -5.0708 -4.9255 -4.9255 -4.0452 -4.0452 -3.5372 -3.5372 -3.4335 -3.4335 10.9797 10.9797 11.9831 11.9831 13.4803 13.4803 14.3703 14.3703 14.9975 14.9975 18.0937 18.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5349 ( 1408 PWs) bands (ev): -22.5895 -22.5895 -22.5894 -22.5894 -5.4388 -5.4388 -5.4388 -5.4388 -4.5544 -4.5544 -4.5544 -4.5544 -3.5088 -3.5088 -3.5087 -3.5087 12.0028 12.0028 12.0028 12.0028 14.0554 14.0554 14.0554 14.0554 16.3728 16.3728 16.3728 16.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672 0.0594 ( 1407 PWs) bands (ev): -22.9239 -22.9239 -22.1881 -22.1881 -6.1390 -6.1390 -5.3439 -5.3439 -4.6386 -4.6386 -3.8829 -3.8829 -3.5101 -3.5101 -3.2923 -3.2923 9.8439 9.8439 10.9390 10.9390 13.9670 13.9670 14.4440 14.4440 15.2036 15.2036 16.1740 16.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672 0.2378 ( 1407 PWs) bands (ev): -22.8439 -22.8439 -22.2714 -22.2714 -6.0180 -6.0180 -5.1877 -5.1877 -4.8123 -4.8123 -3.9345 -3.9345 -3.6588 -3.6587 -3.4211 -3.4211 10.5434 10.5434 11.5352 11.5352 14.0105 14.0105 14.4065 14.4065 14.7335 14.7335 17.0256 17.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672 0.4161 ( 1412 PWs) bands (ev): -22.6877 -22.6877 -22.4318 -22.4318 -5.7508 -5.7508 -5.2318 -5.2318 -4.7990 -4.7990 -4.2043 -4.2043 -3.7463 -3.7463 -3.5680 -3.5680 11.6822 11.6822 12.2951 12.2951 13.9687 13.9687 14.4362 14.4362 15.3233 15.3233 16.8224 16.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672-0.4755 ( 1418 PWs) bands (ev): -22.6254 -22.6254 -22.4949 -22.4949 -5.6359 -5.6359 -5.3578 -5.3578 -4.6831 -4.6831 -4.3295 -4.3295 -3.7447 -3.7446 -3.5979 -3.5979 12.0080 12.0080 12.3432 12.3432 14.0959 14.0959 14.4102 14.4102 15.6413 15.6413 16.4936 16.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672-0.2972 ( 1411 PWs) bands (ev): -22.7987 -22.7987 -22.3182 -22.3182 -5.9445 -5.9445 -5.1204 -5.1204 -4.8902 -4.8902 -3.9919 -3.9919 -3.7101 -3.7101 -3.4752 -3.4752 10.9099 10.9099 11.8296 11.8296 13.9261 13.9261 14.5603 14.5603 14.6971 14.6971 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1672-0.1189 ( 1409 PWs) bands (ev): -22.9074 -22.9074 -22.2054 -22.2054 -6.1150 -6.1150 -5.3105 -5.3105 -4.6750 -4.6750 -3.8902 -3.8902 -3.5447 -3.5447 -3.3230 -3.3230 9.9926 9.9926 11.0672 11.0672 14.0450 14.0450 14.3153 14.3153 15.0718 15.0718 16.3324 16.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3344 0.1189 ( 1399 PWs) bands (ev): -22.7941 -22.7941 -22.1720 -22.1720 -6.0454 -6.0454 -5.2880 -5.2880 -4.9563 -4.9563 -4.3673 -4.3673 -3.8421 -3.8421 -3.3403 -3.3403 10.9627 10.9627 11.6123 11.6123 13.7375 13.7375 14.5165 14.5165 14.8841 14.8841 16.1912 16.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3344 0.2972 ( 1406 PWs) bands (ev): -22.6981 -22.6981 -22.2704 -22.2704 -5.9537 -5.9537 -5.3276 -5.3276 -4.9025 -4.9025 -4.3044 -4.3044 -4.0591 -4.0591 -3.4821 -3.4821 11.6291 11.6291 12.0857 12.0857 13.8486 13.8486 14.6050 14.6050 15.5079 15.5079 16.4618 16.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3344 0.4755 ( 1413 PWs) bands (ev): -22.5492 -22.5492 -22.4213 -22.4213 -5.7807 -5.7807 -5.5177 -5.5177 -4.7889 -4.7889 -4.3048 -4.3047 -4.0935 -4.0935 -3.6966 -3.6966 12.3628 12.3628 12.5281 12.5281 14.0856 14.0856 14.5168 14.5168 15.9011 15.9011 16.5733 16.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3344-0.4161 ( 1410 PWs) bands (ev): -22.6013 -22.6013 -22.3687 -22.3687 -5.8408 -5.8407 -5.4512 -5.4511 -4.8193 -4.8193 -4.2805 -4.2804 -4.1245 -4.1245 -3.6316 -3.6316 12.1743 12.1743 12.4131 12.4131 14.0282 14.0282 14.5808 14.5808 15.8045 15.8045 16.4585 16.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3344-0.2378 ( 1410 PWs) bands (ev): -22.7380 -22.7380 -22.2297 -22.2297 -5.9952 -5.9952 -5.2930 -5.2929 -4.9355 -4.9354 -4.3327 -4.3327 -3.9834 -3.9834 -3.4198 -3.4198 11.3616 11.3616 11.9096 11.9096 13.7528 13.7528 14.6168 14.6168 15.3189 15.3189 16.2751 16.2752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3344-0.0594 ( 1404 PWs) bands (ev): -22.8087 -22.8087 -22.1570 -22.1570 -6.0564 -6.0564 -5.2980 -5.2980 -4.9542 -4.9542 -4.3745 -4.3745 -3.7980 -3.7980 -3.3227 -3.3227 10.8563 10.8563 11.5248 11.5248 13.8285 13.8285 14.3297 14.3297 14.8045 14.8045 16.2877 16.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5016 0.1783 ( 1415 PWs) bands (ev): -22.6313 -22.6313 -22.1637 -22.1637 -6.0121 -6.0121 -5.7136 -5.7136 -5.0658 -5.0658 -4.6206 -4.6206 -4.0552 -4.0552 -3.3847 -3.3847 11.8273 11.8273 11.9533 11.9533 13.2972 13.2972 14.3109 14.3109 15.3136 15.3136 16.4191 16.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5016 0.3566 ( 1416 PWs) bands (ev): -22.5436 -22.5436 -22.2522 -22.2522 -6.0036 -6.0036 -5.7582 -5.7582 -5.0526 -5.0526 -4.4876 -4.4876 -4.1605 -4.1605 -3.4968 -3.4968 11.9994 11.9994 12.1648 12.1648 13.5943 13.5943 14.6280 14.6280 16.1960 16.1960 16.2311 16.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5016 0.5349 ( 1419 PWs) bands (ev): -22.4653 -22.4653 -22.3310 -22.3310 -6.0182 -6.0181 -5.7431 -5.7431 -5.0025 -5.0025 -4.6476 -4.6476 -3.9429 -3.9429 -3.6581 -3.6581 12.2142 12.2142 12.2895 12.2895 13.7891 13.7891 14.2102 14.2102 16.5489 16.5490 17.2476 17.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5016-0.0000 ( 1405 PWs) bands (ev): -22.6645 -22.6645 -22.1302 -22.1302 -6.0283 -6.0283 -5.6563 -5.6563 -5.0406 -5.0406 -4.7937 -4.7937 -3.9053 -3.9053 -3.3738 -3.3738 11.7698 11.7698 11.9475 11.9475 13.3042 13.3042 13.5012 13.5012 15.3874 15.3874 16.9018 16.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6688 0.2378 ( 1419 PWs) bands (ev): -22.5084 -22.5084 -22.1718 -22.1718 -6.1106 -6.1106 -6.0372 -6.0372 -5.2016 -5.2016 -4.5492 -4.5492 -4.1253 -4.1253 -3.4142 -3.4142 11.6710 11.6710 11.8518 11.8518 13.4603 13.4603 15.1985 15.1985 15.7181 15.7181 16.6238 16.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6688 0.4161 ( 1414 PWs) bands (ev): -22.4738 -22.4738 -22.2064 -22.2064 -6.1916 -6.1916 -5.9635 -5.9635 -5.1482 -5.1482 -4.6934 -4.6934 -3.9832 -3.9832 -3.4873 -3.4873 11.7131 11.7131 11.9252 11.9252 13.5168 13.5168 15.1338 15.1338 15.7491 15.7491 16.7954 16.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6688 0.5944 ( 1418 PWs) bands (ev): -22.4664 -22.4664 -22.2139 -22.2139 -6.2102 -6.2102 -5.9427 -5.9426 -5.1065 -5.1065 -4.7797 -4.7796 -3.9092 -3.9092 -3.5242 -3.5242 11.7617 11.7617 11.8967 11.8967 13.6373 13.6373 14.8147 14.8147 15.8537 15.8537 16.9327 16.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6688-0.2972 ( 1420 PWs) bands (ev): -22.4965 -22.4965 -22.1837 -22.1837 -6.1294 -6.1294 -6.0252 -6.0252 -5.2005 -5.2005 -4.5352 -4.5352 -4.1329 -4.1329 -3.4260 -3.4260 11.6678 11.6678 11.8887 11.8887 13.4427 13.4427 15.2038 15.2038 16.1039 16.1039 16.4381 16.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6688-0.1189 ( 1415 PWs) bands (ev): -22.5269 -22.5269 -22.1532 -22.1532 -6.1474 -6.1474 -5.9768 -5.9768 -5.1537 -5.1537 -4.7323 -4.7322 -3.9820 -3.9820 -3.4265 -3.4265 11.7019 11.7019 11.8084 11.8084 13.5254 13.5254 14.8158 14.8158 15.7291 15.7291 16.0199 16.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6688 0.0594 ( 1410 PWs) bands (ev): -22.5320 -22.5320 -22.1481 -22.1481 -6.1624 -6.1624 -5.9519 -5.9518 -5.1124 -5.1124 -4.8225 -4.8225 -3.9233 -3.9233 -3.4402 -3.4402 11.7144 11.7144 11.8044 11.8044 13.5682 13.5682 14.5882 14.5882 15.7437 15.7437 16.1058 16.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1249 0.0594 ( 1407 PWs) bands (ev): -22.9239 -22.9239 -22.1881 -22.1881 -6.1390 -6.1390 -5.3439 -5.3439 -4.6386 -4.6386 -3.8829 -3.8829 -3.5101 -3.5101 -3.2923 -3.2923 9.8439 9.8439 10.9390 10.9390 13.9670 13.9670 14.4440 14.4440 15.2036 15.2036 16.1740 16.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1249 0.2378 ( 1407 PWs) bands (ev): -22.8439 -22.8439 -22.2714 -22.2714 -6.0180 -6.0180 -5.1877 -5.1877 -4.8123 -4.8123 -3.9345 -3.9345 -3.6588 -3.6587 -3.4211 -3.4211 10.5434 10.5434 11.5352 11.5352 14.0105 14.0105 14.4064 14.4065 14.7335 14.7335 17.0256 17.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1249 0.4161 ( 1412 PWs) bands (ev): -22.6877 -22.6877 -22.4318 -22.4318 -5.7508 -5.7508 -5.2318 -5.2318 -4.7990 -4.7990 -4.2043 -4.2043 -3.7463 -3.7463 -3.5680 -3.5680 11.6822 11.6822 12.2951 12.2951 13.9687 13.9687 14.4362 14.4362 15.3233 15.3233 16.8223 16.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1249-0.4755 ( 1418 PWs) bands (ev): -22.6254 -22.6254 -22.4949 -22.4949 -5.6359 -5.6359 -5.3578 -5.3578 -4.6831 -4.6831 -4.3295 -4.3295 -3.7447 -3.7446 -3.5979 -3.5979 12.0080 12.0080 12.3432 12.3432 14.0959 14.0959 14.4102 14.4102 15.6413 15.6413 16.4936 16.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1249-0.2972 ( 1411 PWs) bands (ev): -22.7987 -22.7987 -22.3182 -22.3182 -5.9445 -5.9445 -5.1204 -5.1204 -4.8902 -4.8902 -3.9919 -3.9919 -3.7101 -3.7101 -3.4752 -3.4752 10.9099 10.9099 11.8296 11.8296 13.9261 13.9261 14.5603 14.5603 14.6971 14.6971 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1249-0.1189 ( 1409 PWs) bands (ev): -22.9074 -22.9074 -22.2054 -22.2054 -6.1150 -6.1150 -5.3105 -5.3105 -4.6750 -4.6750 -3.8902 -3.8902 -3.5447 -3.5447 -3.3230 -3.3230 9.9926 9.9926 11.0672 11.0672 14.0450 14.0450 14.3153 14.3153 15.0718 15.0718 16.3324 16.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2921 0.1189 ( 1403 PWs) bands (ev): -22.8136 -22.8136 -22.1519 -22.1519 -6.0600 -6.0600 -5.3025 -5.3025 -4.9528 -4.9528 -4.3767 -4.3767 -3.7823 -3.7823 -3.3172 -3.3172 10.8202 10.8202 11.4944 11.4944 13.9070 13.9070 14.2069 14.2069 14.7873 14.7873 16.3668 16.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2921 0.2972 ( 1406 PWs) bands (ev): -22.7113 -22.7113 -22.2587 -22.2587 -5.9036 -5.9036 -5.3032 -5.3032 -4.9026 -4.9026 -4.3624 -4.3624 -3.9710 -3.9710 -3.5692 -3.5692 11.5301 11.5301 11.9605 11.9605 14.0968 14.0968 14.1259 14.1259 15.4483 15.4483 16.9372 16.9372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2921 0.4755 ( 1412 PWs) bands (ev): -22.5479 -22.5479 -22.4256 -22.4256 -5.6687 -5.6686 -5.4590 -5.4590 -4.7442 -4.7442 -4.3661 -4.3661 -4.1038 -4.1037 -3.8463 -3.8463 12.3295 12.3295 12.3919 12.3919 14.1093 14.1093 14.3484 14.3484 16.1080 16.1080 16.6689 16.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2921-0.4161 ( 1412 PWs) bands (ev): -22.6068 -22.6068 -22.3660 -22.3660 -5.7481 -5.7481 -5.3942 -5.3942 -4.7967 -4.7967 -4.3494 -4.3494 -4.0912 -4.0912 -3.7687 -3.7687 12.1199 12.1199 12.2823 12.2823 14.0677 14.0677 14.3820 14.3820 15.8210 15.8210 16.8753 16.8756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2921-0.2378 ( 1406 PWs) bands (ev): -22.7539 -22.7539 -22.2145 -22.2145 -5.9685 -5.9685 -5.2888 -5.2888 -4.9335 -4.9335 -4.3718 -4.3718 -3.8976 -3.8976 -3.4708 -3.4708 11.2444 11.2444 11.7871 11.7871 13.9494 13.9494 14.1630 14.1630 15.2817 15.2817 16.7488 16.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2921-0.0594 ( 1403 PWs) bands (ev): -22.8291 -22.8291 -22.1357 -22.1357 -6.0836 -6.0836 -5.3124 -5.3124 -4.9535 -4.9535 -4.3756 -4.3756 -3.7507 -3.7507 -3.2744 -3.2744 10.7071 10.7071 11.4080 11.4080 14.0282 14.0282 14.2127 14.2127 14.4969 14.4969 16.2858 16.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4593 0.1783 ( 1410 PWs) bands (ev): -22.6607 -22.6607 -22.1340 -22.1340 -6.0262 -6.0261 -5.6644 -5.6644 -5.0462 -5.0462 -4.7697 -4.7697 -3.9245 -3.9245 -3.3735 -3.3735 11.7716 11.7716 11.9506 11.9506 13.2510 13.2510 13.6498 13.6498 15.3979 15.3979 16.6825 16.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4593 0.3566 ( 1406 PWs) bands (ev): -22.5527 -22.5527 -22.2463 -22.2463 -5.9666 -5.9665 -5.7196 -5.7196 -4.9441 -4.9441 -4.5008 -4.5007 -4.1806 -4.1806 -3.6359 -3.6359 11.9415 11.9415 12.0954 12.0954 13.3909 13.3909 14.3042 14.3042 15.8671 15.8671 16.7481 16.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4593 0.5349 ( 1413 PWs) bands (ev): -22.4238 -22.4238 -22.3773 -22.3773 -5.9229 -5.9229 -5.7621 -5.7621 -4.8350 -4.8350 -4.4103 -4.4103 -4.2017 -4.2017 -3.8868 -3.8868 12.3023 12.3023 12.3249 12.3249 13.4057 13.4057 13.5776 13.5776 16.8143 16.8143 17.0724 17.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4593-0.0000 ( 1417 PWs) bands (ev): -22.7001 -22.7001 -22.0925 -22.0925 -6.0533 -6.0533 -5.6285 -5.6285 -5.1187 -5.1187 -4.8376 -4.8376 -3.8202 -3.8202 -3.2745 -3.2745 11.8247 11.8247 12.1726 12.1726 12.9486 12.9486 12.9783 12.9783 14.8001 14.8001 17.6667 17.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6265 0.2378 ( 1415 PWs) bands (ev): -22.5269 -22.5269 -22.1532 -22.1532 -6.1474 -6.1474 -5.9768 -5.9767 -5.1537 -5.1537 -4.7323 -4.7323 -3.9819 -3.9819 -3.4265 -3.4265 11.7019 11.7019 11.8084 11.8084 13.5254 13.5254 14.8158 14.8158 15.7291 15.7291 16.0199 16.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6265 0.4161 ( 1417 PWs) bands (ev): -22.4440 -22.4440 -22.2400 -22.2400 -6.1803 -6.1802 -5.9752 -5.9752 -5.0084 -5.0084 -4.4841 -4.4841 -4.1766 -4.1766 -3.6497 -3.6497 11.7278 11.7278 12.0939 12.0939 12.9673 12.9673 14.2150 14.2150 16.0980 16.0980 17.3965 17.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6265 0.5944 ( 1418 PWs) bands (ev): -22.4191 -22.4191 -22.2656 -22.2656 -6.1832 -6.1832 -5.9800 -5.9800 -4.9431 -4.9431 -4.5230 -4.5230 -4.1276 -4.1276 -3.7277 -3.7277 11.8294 11.8294 12.1249 12.1249 12.9324 12.9324 13.8153 13.8153 16.3856 16.3856 17.6295 17.6296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6265-0.2972 ( 1415 PWs) bands (ev): -22.5016 -22.5016 -22.1800 -22.1800 -6.1621 -6.1620 -5.9724 -5.9724 -5.1233 -5.1233 -4.6167 -4.6167 -4.0746 -4.0746 -3.4901 -3.4901 11.6597 11.6597 11.8675 11.8675 13.3673 13.3673 14.9024 14.9024 15.7580 15.7580 16.1977 16.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6265-0.1189 ( 1413 PWs) bands (ev): -22.5633 -22.5633 -22.1144 -22.1144 -6.1248 -6.1248 -5.9792 -5.9792 -5.1657 -5.1657 -4.9387 -4.9386 -3.8330 -3.8330 -3.3421 -3.3421 11.8517 11.8517 11.8795 11.8795 13.5248 13.5248 14.1825 14.1825 15.4810 15.4810 16.2841 16.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.6265 0.0594 ( 1411 PWs) bands (ev): -22.5728 -22.5728 -22.1041 -22.1041 -6.1219 -6.1219 -5.9739 -5.9739 -5.1569 -5.1569 -5.0073 -5.0072 -3.7917 -3.7917 -3.3215 -3.3215 11.9187 11.9187 11.9535 11.9535 13.4663 13.4663 13.9099 13.9099 15.4010 15.4010 16.5264 16.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.7937 0.2972 ( 1423 PWs) bands (ev): -22.4844 -22.4844 -22.1958 -22.1958 -6.1628 -6.1628 -5.9937 -5.9937 -5.1822 -5.1822 -4.5990 -4.5990 -4.0701 -4.0701 -3.4514 -3.4514 11.6808 11.6808 11.9200 11.9200 13.4511 13.4511 15.2703 15.2703 15.8779 15.8779 16.6318 16.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.7937 0.4755 ( 1414 PWs) bands (ev): -22.4696 -22.4696 -22.2141 -22.2141 -6.1755 -6.1754 -5.9681 -5.9680 -5.0057 -5.0057 -4.5804 -4.5804 -4.1068 -4.1068 -3.6218 -3.6218 11.6976 11.6976 11.9666 11.9666 13.1261 13.1261 14.3349 14.3349 15.8141 15.8141 17.0731 17.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2823 0.2823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.7937 0.6538 ( 1410 PWs) bands (ev): -22.4731 -22.4731 -22.2098 -22.2098 -6.1735 -6.1734 -5.9717 -5.9717 -5.0735 -5.0735 -4.5181 -4.5181 -4.1556 -4.1556 -3.5661 -3.5661 11.6675 11.6675 11.9765 11.9765 13.1499 13.1499 14.6439 14.6439 15.8220 15.8220 16.7866 16.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0639 0.0639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.7937-0.2378 ( 1422 PWs) bands (ev): -22.4906 -22.4906 -22.1881 -22.1881 -6.1597 -6.1597 -6.0042 -6.0042 -5.2068 -5.2068 -4.7130 -4.7130 -3.9648 -3.9648 -3.4111 -3.4111 11.7289 11.7289 11.8959 11.8959 13.6762 13.6762 15.2726 15.2726 16.2053 16.2053 16.4503 16.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.7937-0.0594 ( 1414 PWs) bands (ev): -22.5031 -22.5031 -22.1720 -22.1720 -6.1911 -6.1910 -5.9727 -5.9726 -5.2039 -5.2039 -5.0007 -5.0006 -3.7209 -3.7209 -3.3700 -3.3700 11.8919 11.8919 11.9227 11.9227 14.2773 14.2773 15.3472 15.3472 15.4914 15.4914 16.2312 16.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.7937 0.1189 ( 1413 PWs) bands (ev): -22.5004 -22.5004 -22.1756 -22.1756 -6.1788 -6.1788 -5.9884 -5.9884 -5.2120 -5.2120 -4.9289 -4.9288 -3.7782 -3.7782 -3.3730 -3.3730 11.8500 11.8500 11.9057 11.9057 14.1050 14.1050 15.3642 15.3642 15.7063 15.7063 16.2346 16.2346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5438-0.1783 ( 1414 PWs) bands (ev): -22.5771 -22.5771 -22.2185 -22.2185 -6.0011 -6.0011 -5.7546 -5.7546 -5.0647 -5.0647 -4.4662 -4.4662 -4.1935 -4.1935 -3.4443 -3.4443 11.9555 11.9555 12.0362 12.0362 13.5315 13.5315 14.6725 14.6725 15.6618 15.6618 16.3450 16.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5438 0.0000 ( 1409 PWs) bands (ev): -22.5972 -22.5972 -22.2007 -22.2007 -5.9856 -5.9856 -5.6938 -5.6938 -4.9572 -4.9572 -4.6473 -4.6473 -4.0593 -4.0593 -3.5544 -3.5544 11.8850 11.8850 11.9190 11.9190 13.4498 13.4498 14.1289 14.1289 15.9195 15.9195 16.4849 16.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5438-0.7133 ( 1415 PWs) bands (ev): -22.5289 -22.5289 -22.2621 -22.2621 -6.0413 -6.0412 -5.8459 -5.8459 -5.0965 -5.0965 -4.6980 -4.6980 -3.9089 -3.9089 -3.3865 -3.3865 12.1754 12.1754 12.2574 12.2574 13.9932 13.9932 14.7652 14.7652 16.3891 16.3891 16.6359 16.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5438-0.5349 ( 1425 PWs) bands (ev): -22.4974 -22.4974 -22.2915 -22.2915 -6.0856 -6.0856 -5.8407 -5.8406 -5.1183 -5.1183 -4.8295 -4.8295 -3.6852 -3.6852 -3.4435 -3.4435 12.2922 12.2922 12.3866 12.3866 14.4036 14.4036 14.7488 14.7488 16.5686 16.5686 16.7300 16.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3766-0.1189 ( 1410 PWs) bands (ev): -22.7380 -22.7380 -22.2297 -22.2297 -5.9952 -5.9952 -5.2930 -5.2930 -4.9354 -4.9354 -4.3327 -4.3327 -3.9834 -3.9834 -3.4198 -3.4198 11.3616 11.3616 11.9095 11.9095 13.7528 13.7528 14.6168 14.6168 15.3189 15.3189 16.2751 16.2751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3766 0.0594 ( 1406 PWs) bands (ev): -22.7499 -22.7499 -22.2183 -22.2183 -5.9761 -5.9761 -5.2874 -5.2874 -4.9360 -4.9360 -4.3610 -4.3610 -3.9231 -3.9231 -3.4547 -3.4547 11.2739 11.2739 11.8186 11.8186 13.8522 13.8522 14.3249 14.3249 15.2931 15.2931 16.5615 16.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3766 0.2378 ( 1408 PWs) bands (ev): -22.6925 -22.6925 -22.2733 -22.2733 -6.0339 -6.0339 -5.3860 -5.3860 -4.8813 -4.8813 -4.2889 -4.2888 -4.0725 -4.0725 -3.3691 -3.3691 11.6947 11.6947 12.2210 12.2210 13.7409 13.7409 15.1876 15.1876 15.4216 15.4216 15.9751 15.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3766-0.6538 ( 1417 PWs) bands (ev): -22.5868 -22.5868 -22.3763 -22.3763 -6.0038 -6.0038 -5.6551 -5.6550 -4.7808 -4.7808 -4.3924 -4.3923 -3.8802 -3.8802 -3.4340 -3.4340 12.3927 12.3927 12.7323 12.7323 14.0593 14.0593 14.6847 14.6847 15.9211 15.9211 16.4099 16.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3766-0.4755 ( 1412 PWs) bands (ev): -22.5519 -22.5519 -22.4106 -22.4106 -5.9695 -5.9695 -5.7325 -5.7325 -4.7685 -4.7685 -4.4112 -4.4112 -3.8067 -3.8067 -3.4791 -3.4791 12.5687 12.5687 12.8311 12.8311 14.1417 14.1417 14.5382 14.5382 15.9530 15.9530 16.5561 16.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3766-0.2972 ( 1412 PWs) bands (ev): -22.6608 -22.6608 -22.3041 -22.3041 -6.0390 -6.0390 -5.4695 -5.4695 -4.8398 -4.8398 -4.3184 -4.3184 -4.0359 -4.0359 -3.3713 -3.3713 11.9206 11.9206 12.4061 12.4061 13.8245 13.8245 15.0553 15.0553 15.7180 15.7180 16.1065 16.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2095-0.0594 ( 1401 PWs) bands (ev): -22.8805 -22.8805 -22.2334 -22.2334 -6.0748 -6.0748 -5.2569 -5.2569 -4.7344 -4.7344 -3.9050 -3.9050 -3.5977 -3.5977 -3.3682 -3.3682 10.2307 10.2307 11.2714 11.2714 14.1105 14.1105 14.2410 14.2410 14.8972 14.8972 16.6452 16.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2095 0.1189 ( 1408 PWs) bands (ev): -22.8658 -22.8658 -22.2481 -22.2481 -6.0840 -6.0840 -5.2002 -5.2002 -4.7923 -4.7923 -3.9088 -3.9087 -3.6487 -3.6487 -3.3395 -3.3395 10.3510 10.3510 11.4000 11.4000 14.0249 14.0249 14.3030 14.3030 14.9793 14.9793 16.5090 16.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2095 0.2972 ( 1412 PWs) bands (ev): -22.7687 -22.7687 -22.3449 -22.3449 -6.0655 -6.0655 -5.1971 -5.1971 -4.8359 -4.8359 -3.9685 -3.9685 -3.7602 -3.7602 -3.3425 -3.3425 11.1168 11.1168 12.1701 12.1701 13.7658 13.7658 14.7023 14.7023 14.9978 14.9978 16.9789 16.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2095-0.5944 ( 1411 PWs) bands (ev): -22.6171 -22.6171 -22.4964 -22.4964 -5.8809 -5.8808 -5.6205 -5.6205 -4.5153 -4.5153 -4.1085 -4.1085 -3.7559 -3.7559 -3.4477 -3.4477 12.1377 12.1377 12.5815 12.5815 14.0105 14.0105 14.6771 14.6771 15.2629 15.2629 16.3038 16.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2095-0.4161 ( 1408 PWs) bands (ev): -22.6708 -22.6708 -22.4427 -22.4427 -5.9622 -5.9622 -5.4854 -5.4854 -4.6057 -4.6057 -4.0613 -4.0613 -3.7626 -3.7626 -3.4156 -3.4156 11.8121 11.8121 12.5960 12.5960 13.8524 13.8524 14.6900 14.6900 15.2609 15.2609 16.3699 16.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2095-0.2378 ( 1415 PWs) bands (ev): -22.8090 -22.8090 -22.3047 -22.3047 -6.0863 -6.0863 -5.0935 -5.0935 -4.9192 -4.9191 -3.9368 -3.9368 -3.7390 -3.7389 -3.3226 -3.3226 10.8055 10.8055 11.8724 11.8724 13.8278 13.8278 14.5798 14.5798 14.9856 14.9856 16.7697 16.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0423-0.0000 ( 1417 PWs) bands (ev): -22.9500 -22.9500 -22.2198 -22.2198 -6.1463 -6.1463 -5.3563 -5.3563 -4.5724 -4.5724 -3.6790 -3.6790 -3.3567 -3.3567 -3.3220 -3.3220 9.5829 9.5829 10.8586 10.8586 13.7925 13.7925 13.9581 13.9581 14.7891 14.7891 18.3390 18.3395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0423 0.1783 ( 1417 PWs) bands (ev): -22.9018 -22.9018 -22.2692 -22.2692 -6.1131 -6.1131 -5.2138 -5.2138 -4.7364 -4.7364 -3.7265 -3.7265 -3.5068 -3.5067 -3.2782 -3.2782 10.0046 10.0046 11.2634 11.2634 13.6206 13.6206 14.2463 14.2463 14.6580 14.6580 18.4860 18.4860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0423 0.3566 ( 1416 PWs) bands (ev): -22.7695 -22.7695 -22.4041 -22.4041 -5.9562 -5.9562 -5.1642 -5.1642 -4.8451 -4.8451 -3.9637 -3.9637 -3.5676 -3.5675 -3.3559 -3.3559 11.0502 11.0502 12.1620 12.1620 13.4448 13.4448 14.4095 14.4095 15.1076 15.1076 17.3953 17.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0423-0.5349 ( 1418 PWs) bands (ev): -22.5875 -22.5875 -22.5875 -22.5874 -5.6584 -5.6584 -5.5827 -5.5827 -4.4907 -4.4907 -4.2806 -4.2805 -3.5567 -3.5567 -3.4195 -3.4194 12.0645 12.0645 12.0756 12.0756 14.1075 14.1076 14.1254 14.1255 16.0906 16.0906 16.0909 16.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2499 0.1189 ( 1399 PWs) bands (ev): -22.7941 -22.7941 -22.1720 -22.1720 -6.0454 -6.0454 -5.2880 -5.2880 -4.9563 -4.9563 -4.3673 -4.3673 -3.8421 -3.8421 -3.3403 -3.3403 10.9627 10.9627 11.6123 11.6123 13.7375 13.7375 14.5165 14.5165 14.8841 14.8841 16.1912 16.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2499 0.2972 ( 1406 PWs) bands (ev): -22.6981 -22.6981 -22.2704 -22.2704 -5.9537 -5.9537 -5.3276 -5.3276 -4.9025 -4.9025 -4.3044 -4.3044 -4.0591 -4.0591 -3.4821 -3.4821 11.6291 11.6291 12.0857 12.0857 13.8486 13.8486 14.6050 14.6050 15.5079 15.5079 16.4618 16.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2499 0.4755 ( 1413 PWs) bands (ev): -22.5492 -22.5492 -22.4213 -22.4213 -5.7807 -5.7807 -5.5177 -5.5177 -4.7889 -4.7889 -4.3048 -4.3047 -4.0935 -4.0935 -3.6966 -3.6966 12.3628 12.3628 12.5281 12.5281 14.0856 14.0856 14.5168 14.5168 15.9011 15.9011 16.5733 16.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2499-0.4161 ( 1410 PWs) bands (ev): -22.6013 -22.6013 -22.3687 -22.3687 -5.8408 -5.8407 -5.4512 -5.4511 -4.8193 -4.8193 -4.2805 -4.2804 -4.1245 -4.1245 -3.6316 -3.6316 12.1743 12.1743 12.4131 12.4131 14.0282 14.0282 14.5808 14.5808 15.8045 15.8045 16.4585 16.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2499-0.2378 ( 1410 PWs) bands (ev): -22.7380 -22.7380 -22.2297 -22.2297 -5.9952 -5.9952 -5.2930 -5.2929 -4.9355 -4.9354 -4.3327 -4.3327 -3.9834 -3.9834 -3.4198 -3.4198 11.3616 11.3616 11.9096 11.9096 13.7528 13.7528 14.6168 14.6168 15.3189 15.3189 16.2751 16.2752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2499-0.0594 ( 1404 PWs) bands (ev): -22.8087 -22.8087 -22.1570 -22.1570 -6.0564 -6.0564 -5.2980 -5.2980 -4.9542 -4.9542 -4.3745 -4.3745 -3.7980 -3.7980 -3.3227 -3.3227 10.8563 10.8563 11.5248 11.5248 13.8285 13.8285 14.3297 14.3297 14.8045 14.8045 16.2877 16.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4170 0.1783 ( 1410 PWs) bands (ev): -22.6607 -22.6607 -22.1340 -22.1340 -6.0262 -6.0261 -5.6644 -5.6644 -5.0462 -5.0462 -4.7697 -4.7697 -3.9245 -3.9245 -3.3735 -3.3735 11.7716 11.7716 11.9506 11.9506 13.2510 13.2510 13.6498 13.6498 15.3979 15.3979 16.6825 16.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4170 0.3566 ( 1406 PWs) bands (ev): -22.5527 -22.5527 -22.2463 -22.2463 -5.9666 -5.9665 -5.7196 -5.7196 -4.9441 -4.9441 -4.5008 -4.5007 -4.1806 -4.1806 -3.6359 -3.6359 11.9415 11.9415 12.0954 12.0954 13.3909 13.3909 14.3042 14.3042 15.8671 15.8671 16.7481 16.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4170 0.5349 ( 1413 PWs) bands (ev): -22.4238 -22.4238 -22.3773 -22.3773 -5.9229 -5.9229 -5.7621 -5.7621 -4.8350 -4.8350 -4.4103 -4.4103 -4.2017 -4.2017 -3.8868 -3.8868 12.3023 12.3023 12.3249 12.3249 13.4057 13.4057 13.5776 13.5776 16.8143 16.8143 17.0724 17.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4170-0.0000 ( 1417 PWs) bands (ev): -22.7001 -22.7001 -22.0925 -22.0925 -6.0533 -6.0533 -5.6285 -5.6285 -5.1187 -5.1187 -4.8376 -4.8376 -3.8202 -3.8202 -3.2745 -3.2745 11.8247 11.8247 12.1726 12.1726 12.9485 12.9485 12.9783 12.9783 14.8001 14.8001 17.6665 17.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5842 0.2378 ( 1416 PWs) bands (ev): -22.5337 -22.5337 -22.1464 -22.1464 -6.1677 -6.1677 -5.9428 -5.9428 -5.0884 -5.0884 -4.8640 -4.8640 -3.9012 -3.9012 -3.4465 -3.4465 11.7181 11.7181 11.8051 11.8051 13.5883 13.5883 14.5073 14.5073 15.6551 15.6551 16.3687 16.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5842 0.4161 ( 1423 PWs) bands (ev): -22.4292 -22.4292 -22.2563 -22.2563 -6.1644 -6.1644 -5.9961 -5.9961 -4.8925 -4.8925 -4.5004 -4.5003 -4.1632 -4.1632 -3.7604 -3.7604 11.8210 11.8210 12.1537 12.1537 12.8217 12.8217 13.7205 13.7205 16.2254 16.2254 17.6374 17.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5842 0.5944 ( 1422 PWs) bands (ev): -22.3871 -22.3871 -22.2994 -22.2994 -6.1472 -6.1471 -6.0260 -6.0259 -4.8194 -4.8193 -4.4317 -4.4316 -4.1984 -4.1984 -3.8670 -3.8670 11.9911 11.9911 12.4089 12.4089 12.5421 12.5421 13.2425 13.2425 16.6757 16.6757 17.4707 17.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5842-0.2972 ( 1412 PWs) bands (ev): -22.5035 -22.5035 -22.1786 -22.1786 -6.1774 -6.1773 -5.9480 -5.9480 -5.0389 -5.0389 -4.7443 -4.7443 -3.9866 -3.9866 -3.5397 -3.5397 11.6831 11.6831 11.8354 11.8354 13.4138 13.4138 14.5825 14.5825 15.5262 15.5262 16.8278 16.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5842-0.1189 ( 1411 PWs) bands (ev): -22.5760 -22.5760 -22.1007 -22.1007 -6.1217 -6.1216 -5.9710 -5.9710 -5.1503 -5.1503 -5.0345 -5.0345 -3.7776 -3.7776 -3.3147 -3.3147 11.9558 11.9558 11.9770 11.9770 13.4437 13.4437 13.8041 13.8041 15.3572 15.3572 16.8614 16.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5842 0.0594 ( 1409 PWs) bands (ev): -22.5869 -22.5869 -22.0887 -22.0887 -6.0940 -6.0940 -5.9940 -5.9940 -5.1768 -5.1768 -5.0673 -5.0673 -3.7453 -3.7453 -3.2804 -3.2804 12.1005 12.1005 12.1265 12.1265 13.2384 13.2384 13.5109 13.5109 15.1735 15.1735 17.1868 17.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7514 0.2972 ( 1418 PWs) bands (ev): -22.4664 -22.4664 -22.2139 -22.2139 -6.2102 -6.2102 -5.9426 -5.9426 -5.1065 -5.1065 -4.7797 -4.7797 -3.9091 -3.9091 -3.5242 -3.5242 11.7617 11.7617 11.8967 11.8967 13.6373 13.6373 14.8147 14.8147 15.8537 15.8537 16.9327 16.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7514 0.4755 ( 1420 PWs) bands (ev): -22.3973 -22.3973 -22.2887 -22.2887 -6.1598 -6.1598 -6.0105 -6.0104 -4.8583 -4.8583 -4.4448 -4.4448 -4.1921 -4.1921 -3.8227 -3.8227 11.9281 11.9281 12.3056 12.3056 12.6610 12.6610 13.4210 13.4210 16.5919 16.5919 17.5239 17.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7514 0.6538 ( 1418 PWs) bands (ev): -22.4191 -22.4191 -22.2656 -22.2656 -6.1832 -6.1832 -5.9800 -5.9800 -4.9430 -4.9430 -4.5231 -4.5231 -4.1275 -4.1275 -3.7277 -3.7277 11.8294 11.8294 12.1249 12.1249 12.9324 12.9324 13.8153 13.8153 16.3856 16.3856 17.6295 17.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7514-0.2378 ( 1416 PWs) bands (ev): -22.4866 -22.4866 -22.1910 -22.1910 -6.2063 -6.2062 -5.9500 -5.9500 -5.1607 -5.1607 -4.9033 -4.9033 -3.8064 -3.8064 -3.4388 -3.4388 11.8080 11.8080 11.8800 11.8800 13.9935 13.9935 15.2588 15.2588 15.6244 15.6244 16.4551 16.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7514-0.0594 ( 1418 PWs) bands (ev): -22.5228 -22.5228 -22.1491 -22.1491 -6.1431 -6.1431 -6.0312 -6.0311 -5.2889 -5.2889 -5.0807 -5.0807 -3.6177 -3.6177 -3.2892 -3.2892 12.0584 12.0584 12.0969 12.0969 14.4346 14.4346 14.9223 14.9223 15.2353 15.2353 16.4160 16.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.7514 0.1189 ( 1415 PWs) bands (ev): -22.5153 -22.5153 -22.1578 -22.1578 -6.1679 -6.1679 -6.0027 -6.0027 -5.2488 -5.2488 -5.0579 -5.0579 -3.6571 -3.6571 -3.3197 -3.3197 11.9814 11.9814 12.0122 12.0122 14.4175 14.4175 15.1420 15.1420 15.3497 15.3497 16.2362 16.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.9186 0.3566 ( 1418 PWs) bands (ev): -22.5091 -22.5091 -22.2870 -22.2870 -6.0099 -6.0099 -5.7531 -5.7531 -5.0333 -5.0333 -4.5584 -4.5584 -4.0719 -4.0719 -3.5610 -3.5610 12.0683 12.0683 12.2713 12.2713 13.6294 13.6294 14.5249 14.5249 16.2316 16.2316 16.7636 16.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.9186 0.5349 ( 1410 PWs) bands (ev): -22.5058 -22.5058 -22.2948 -22.2948 -5.9329 -5.9329 -5.7438 -5.7438 -4.8603 -4.8603 -4.4305 -4.4305 -4.2369 -4.2369 -3.7807 -3.7807 12.0474 12.0474 12.2697 12.2697 13.2463 13.2463 14.0727 14.0727 16.0333 16.0333 17.4644 17.4651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.9186-0.1783 ( 1421 PWs) bands (ev): -22.5150 -22.5150 -22.2719 -22.2719 -6.0802 -6.0802 -5.9008 -5.9008 -5.1444 -5.1444 -4.8292 -4.8292 -3.6868 -3.6868 -3.3508 -3.3508 12.3482 12.3482 12.3975 12.3975 14.4454 14.4454 14.7825 14.7825 16.4485 16.4485 16.8205 16.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.9186-0.0000 ( 1419 PWs) bands (ev): -22.5176 -22.5176 -22.2647 -22.2647 -6.1110 -6.1110 -5.9640 -5.9640 -5.2504 -5.2504 -4.8571 -4.8571 -3.5118 -3.5118 -3.3004 -3.3004 12.5335 12.5335 12.5911 12.5911 14.7794 14.7794 15.0098 15.0098 15.8919 15.8919 16.4057 16.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4189-0.1189 ( 1410 PWs) bands (ev): -22.6520 -22.6520 -22.3173 -22.3173 -5.9013 -5.9013 -5.3832 -5.3832 -4.8604 -4.8604 -4.2782 -4.2782 -4.1164 -4.1164 -3.5551 -3.5551 11.9125 11.9125 12.2587 12.2587 13.9526 13.9526 14.5984 14.5984 15.6597 15.6597 16.5057 16.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4189 0.0594 ( 1411 PWs) bands (ev): -22.6593 -22.6593 -22.3116 -22.3116 -5.8494 -5.8494 -5.3471 -5.3471 -4.8605 -4.8605 -4.3246 -4.3246 -4.0728 -4.0728 -3.6349 -3.6348 11.8536 11.8536 12.1641 12.1641 14.0201 14.0201 14.3903 14.3904 15.6219 15.6219 16.7678 16.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4189 0.2378 ( 1412 PWs) bands (ev): -22.6247 -22.6247 -22.3391 -22.3391 -6.0290 -6.0290 -5.5629 -5.5629 -4.8045 -4.8045 -4.3599 -4.3598 -3.9633 -3.9633 -3.3942 -3.3942 12.1628 12.1628 12.5835 12.5835 13.9427 13.9427 14.8682 14.8682 15.8625 15.8625 16.3138 16.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4189-0.6538 ( 1417 PWs) bands (ev): -22.5685 -22.5685 -22.3866 -22.3866 -6.1270 -6.1270 -5.8860 -5.8860 -4.7784 -4.7783 -4.4307 -4.4306 -3.6219 -3.6219 -3.3014 -3.3014 12.7713 12.7713 13.1466 13.1466 14.1575 14.1575 14.3832 14.3832 16.1628 16.1628 16.5440 16.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4189-0.4755 ( 1419 PWs) bands (ev): -22.5543 -22.5543 -22.3992 -22.3992 -6.1231 -6.1231 -5.9596 -5.9596 -4.7876 -4.7875 -4.4273 -4.4273 -3.5409 -3.5409 -3.3128 -3.3128 12.9569 12.9569 13.2381 13.2381 14.2221 14.2221 14.2457 14.2457 16.1292 16.1292 16.5380 16.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4189-0.2972 ( 1411 PWs) bands (ev): -22.6065 -22.6065 -22.3541 -22.3541 -6.0800 -6.0800 -5.6773 -5.6773 -4.7792 -4.7792 -4.4056 -4.4056 -3.8439 -3.8439 -3.3393 -3.3393 12.3473 12.3473 12.7846 12.7846 13.9944 13.9944 14.7574 14.7574 16.1631 16.1631 16.3537 16.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2517-0.0594 ( 1411 PWs) bands (ev): -22.7987 -22.7987 -22.3182 -22.3182 -5.9445 -5.9445 -5.1204 -5.1204 -4.8902 -4.8902 -3.9919 -3.9919 -3.7102 -3.7102 -3.4752 -3.4751 10.9098 10.9098 11.8295 11.8295 13.9261 13.9261 14.5603 14.5603 14.6971 14.6971 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2517 0.1189 ( 1409 PWs) bands (ev): -22.7873 -22.7873 -22.3283 -22.3283 -6.0002 -6.0002 -5.1028 -5.1028 -4.9139 -4.9139 -3.9769 -3.9769 -3.7436 -3.7436 -3.4096 -3.4096 10.9877 10.9877 11.9596 11.9596 13.8508 13.8508 14.6211 14.6211 14.8315 14.8315 17.1712 17.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2517 0.2972 ( 1408 PWs) bands (ev): -22.7131 -22.7131 -22.3956 -22.3956 -6.1624 -6.1624 -5.5095 -5.5095 -4.5897 -4.5897 -3.9912 -3.9912 -3.7185 -3.7185 -3.2574 -3.2574 11.5176 11.5176 12.7742 12.7742 13.6045 13.6045 14.8305 14.8305 15.2630 15.2630 16.3786 16.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2517-0.5944 ( 1415 PWs) bands (ev): -22.6035 -22.6035 -22.4996 -22.4996 -6.1261 -6.1261 -5.9345 -5.9345 -4.3486 -4.3486 -4.0326 -4.0326 -3.5701 -3.5701 -3.2865 -3.2865 12.3633 12.3633 12.9225 12.9225 14.0521 14.0521 14.6716 14.6716 15.2997 15.2997 16.0586 16.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2517-0.4161 ( 1411 PWs) bands (ev): -22.6406 -22.6406 -22.4638 -22.4638 -6.1652 -6.1652 -5.8129 -5.8129 -4.3990 -4.3990 -4.0236 -4.0236 -3.6189 -3.6189 -3.2627 -3.2627 12.0654 12.0654 13.0957 13.0957 13.7672 13.7672 14.7627 14.7627 15.2971 15.2971 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7859 0.7859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2517-0.2378 ( 1412 PWs) bands (ev): -22.7437 -22.7437 -22.3676 -22.3676 -6.1231 -6.1231 -5.3469 -5.3469 -4.7137 -4.7136 -3.9749 -3.9749 -3.7503 -3.7503 -3.2892 -3.2892 11.2948 11.2948 12.4498 12.4498 13.6823 13.6823 14.7827 14.7827 15.1519 15.1519 16.6720 16.6720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0845-0.0000 ( 1415 PWs) bands (ev): -22.8841 -22.8841 -22.2887 -22.2887 -6.0273 -6.0273 -5.2305 -5.2305 -4.7302 -4.7302 -3.7795 -3.7795 -3.4868 -3.4867 -3.3755 -3.3755 10.1746 10.1746 11.3651 11.3651 13.5819 13.5819 14.3533 14.3533 14.5586 14.5586 18.6437 18.6438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0845 0.1783 ( 1413 PWs) bands (ev): -22.8434 -22.8434 -22.3275 -22.3275 -6.1194 -6.1194 -5.0287 -5.0287 -4.9539 -4.9539 -3.7869 -3.7869 -3.5700 -3.5700 -3.2494 -3.2494 10.4698 10.4698 11.7768 11.7768 13.4580 13.4580 14.4782 14.4782 14.7344 14.7344 18.0322 18.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0845 0.3566 ( 1412 PWs) bands (ev): -22.7326 -22.7326 -22.4343 -22.4343 -6.1484 -6.1484 -5.5051 -5.5051 -4.5506 -4.5506 -3.8666 -3.8665 -3.5688 -3.5688 -3.2290 -3.2290 11.2652 11.2652 12.6683 12.6683 13.3317 13.3317 14.5288 14.5288 15.3780 15.3780 16.5226 16.5226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0845-0.5349 ( 1414 PWs) bands (ev): -22.5826 -22.5825 -22.5825 -22.5825 -5.9711 -5.9711 -5.9069 -5.9069 -4.2691 -4.2691 -3.9855 -3.9855 -3.5205 -3.5204 -3.2968 -3.2968 12.2100 12.2101 12.2298 12.2298 14.3019 14.3019 14.3375 14.3375 15.7078 15.7078 15.7110 15.7110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0827 0.0594 ( 1401 PWs) bands (ev): -22.8805 -22.8805 -22.2334 -22.2334 -6.0748 -6.0748 -5.2569 -5.2569 -4.7344 -4.7344 -3.9050 -3.9050 -3.5977 -3.5977 -3.3682 -3.3682 10.2307 10.2307 11.2714 11.2714 14.1105 14.1105 14.2410 14.2410 14.8972 14.8972 16.6452 16.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0827 0.2378 ( 1415 PWs) bands (ev): -22.8090 -22.8090 -22.3047 -22.3047 -6.0863 -6.0863 -5.0935 -5.0935 -4.9192 -4.9191 -3.9368 -3.9368 -3.7390 -3.7389 -3.3226 -3.3226 10.8055 10.8055 11.8724 11.8724 13.8278 13.8278 14.5797 14.5797 14.9856 14.9856 16.7697 16.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0827 0.4161 ( 1408 PWs) bands (ev): -22.6708 -22.6708 -22.4427 -22.4427 -5.9622 -5.9622 -5.4854 -5.4854 -4.6057 -4.6057 -4.0613 -4.0613 -3.7626 -3.7626 -3.4156 -3.4156 11.8121 11.8121 12.5960 12.5960 13.8524 13.8524 14.6900 14.6900 15.2608 15.2609 16.3699 16.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0827-0.4755 ( 1411 PWs) bands (ev): -22.6171 -22.6171 -22.4964 -22.4964 -5.8809 -5.8808 -5.6205 -5.6205 -4.5153 -4.5153 -4.1085 -4.1085 -3.7559 -3.7559 -3.4477 -3.4477 12.1377 12.1377 12.5815 12.5815 14.0105 14.0105 14.6771 14.6771 15.2629 15.2629 16.3038 16.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0827-0.2972 ( 1412 PWs) bands (ev): -22.7687 -22.7687 -22.3449 -22.3449 -6.0655 -6.0655 -5.1971 -5.1971 -4.8359 -4.8359 -3.9685 -3.9685 -3.7602 -3.7602 -3.3425 -3.3425 11.1168 11.1168 12.1701 12.1701 13.7658 13.7658 14.7023 14.7023 14.9977 14.9978 16.9789 16.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0827-0.1189 ( 1408 PWs) bands (ev): -22.8658 -22.8658 -22.2481 -22.2481 -6.0840 -6.0840 -5.2002 -5.2002 -4.7923 -4.7923 -3.9088 -3.9087 -3.6487 -3.6487 -3.3395 -3.3395 10.3510 10.3510 11.4000 11.4000 14.0249 14.0249 14.3030 14.3030 14.9793 14.9793 16.5090 16.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3748 0.1783 ( 1415 PWs) bands (ev): -22.6313 -22.6313 -22.1637 -22.1637 -6.0121 -6.0121 -5.7136 -5.7136 -5.0658 -5.0658 -4.6206 -4.6206 -4.0552 -4.0552 -3.3847 -3.3847 11.8273 11.8273 11.9533 11.9533 13.2972 13.2972 14.3109 14.3109 15.3136 15.3136 16.4191 16.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3748 0.3566 ( 1416 PWs) bands (ev): -22.5436 -22.5436 -22.2522 -22.2522 -6.0036 -6.0036 -5.7582 -5.7582 -5.0526 -5.0526 -4.4876 -4.4876 -4.1605 -4.1605 -3.4968 -3.4968 11.9994 11.9994 12.1648 12.1648 13.5943 13.5943 14.6280 14.6280 16.1960 16.1960 16.2311 16.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3748 0.5349 ( 1419 PWs) bands (ev): -22.4653 -22.4653 -22.3310 -22.3310 -6.0182 -6.0181 -5.7431 -5.7431 -5.0025 -5.0025 -4.6476 -4.6476 -3.9429 -3.9429 -3.6581 -3.6581 12.2142 12.2142 12.2895 12.2895 13.7891 13.7891 14.2102 14.2102 16.5489 16.5490 17.2476 17.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3748-0.0000 ( 1405 PWs) bands (ev): -22.6645 -22.6645 -22.1302 -22.1302 -6.0283 -6.0283 -5.6563 -5.6563 -5.0406 -5.0406 -4.7937 -4.7937 -3.9053 -3.9053 -3.3738 -3.3738 11.7698 11.7698 11.9475 11.9475 13.3042 13.3042 13.5012 13.5012 15.3874 15.3874 16.9018 16.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5420 0.2378 ( 1415 PWs) bands (ev): -22.5269 -22.5269 -22.1532 -22.1532 -6.1474 -6.1474 -5.9768 -5.9767 -5.1537 -5.1537 -4.7323 -4.7323 -3.9819 -3.9819 -3.4265 -3.4265 11.7019 11.7019 11.8084 11.8084 13.5254 13.5254 14.8158 14.8158 15.7291 15.7291 16.0199 16.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5420 0.4161 ( 1417 PWs) bands (ev): -22.4440 -22.4440 -22.2400 -22.2400 -6.1803 -6.1802 -5.9752 -5.9752 -5.0084 -5.0084 -4.4841 -4.4840 -4.1766 -4.1766 -3.6497 -3.6497 11.7278 11.7278 12.0940 12.0940 12.9673 12.9673 14.2150 14.2150 16.0980 16.0980 17.3965 17.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5420 0.5944 ( 1418 PWs) bands (ev): -22.4191 -22.4191 -22.2656 -22.2656 -6.1832 -6.1832 -5.9800 -5.9800 -4.9431 -4.9431 -4.5230 -4.5230 -4.1276 -4.1276 -3.7277 -3.7277 11.8294 11.8294 12.1249 12.1249 12.9324 12.9324 13.8153 13.8153 16.3856 16.3856 17.6296 17.6296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5420-0.2972 ( 1415 PWs) bands (ev): -22.5016 -22.5016 -22.1800 -22.1800 -6.1621 -6.1620 -5.9724 -5.9724 -5.1233 -5.1233 -4.6167 -4.6167 -4.0746 -4.0746 -3.4901 -3.4901 11.6597 11.6597 11.8675 11.8675 13.3673 13.3673 14.9024 14.9024 15.7580 15.7580 16.1976 16.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5420-0.1189 ( 1413 PWs) bands (ev): -22.5633 -22.5633 -22.1144 -22.1144 -6.1248 -6.1248 -5.9792 -5.9792 -5.1657 -5.1657 -4.9387 -4.9386 -3.8330 -3.8330 -3.3421 -3.3421 11.8517 11.8517 11.8795 11.8795 13.5248 13.5248 14.1825 14.1825 15.4810 15.4810 16.2841 16.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5420 0.0594 ( 1411 PWs) bands (ev): -22.5728 -22.5728 -22.1041 -22.1041 -6.1219 -6.1219 -5.9739 -5.9739 -5.1569 -5.1569 -5.0073 -5.0072 -3.7917 -3.7917 -3.3215 -3.3215 11.9188 11.9188 11.9535 11.9535 13.4663 13.4663 13.9098 13.9098 15.4010 15.4010 16.5264 16.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7092 0.2972 ( 1418 PWs) bands (ev): -22.4664 -22.4664 -22.2139 -22.2139 -6.2102 -6.2102 -5.9426 -5.9426 -5.1065 -5.1065 -4.7797 -4.7797 -3.9091 -3.9091 -3.5242 -3.5242 11.7617 11.7617 11.8967 11.8967 13.6373 13.6373 14.8147 14.8147 15.8537 15.8537 16.9327 16.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7092 0.4755 ( 1420 PWs) bands (ev): -22.3973 -22.3973 -22.2887 -22.2887 -6.1598 -6.1598 -6.0105 -6.0104 -4.8583 -4.8583 -4.4448 -4.4448 -4.1921 -4.1921 -3.8227 -3.8227 11.9282 11.9282 12.3056 12.3056 12.6610 12.6610 13.4210 13.4210 16.5919 16.5919 17.5239 17.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7092 0.6538 ( 1418 PWs) bands (ev): -22.4191 -22.4191 -22.2656 -22.2656 -6.1832 -6.1832 -5.9800 -5.9800 -4.9430 -4.9430 -4.5231 -4.5231 -4.1275 -4.1275 -3.7277 -3.7277 11.8294 11.8294 12.1249 12.1249 12.9324 12.9324 13.8153 13.8153 16.3856 16.3856 17.6295 17.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7092-0.2378 ( 1416 PWs) bands (ev): -22.4866 -22.4866 -22.1910 -22.1910 -6.2063 -6.2062 -5.9500 -5.9500 -5.1607 -5.1607 -4.9033 -4.9033 -3.8064 -3.8064 -3.4388 -3.4388 11.8080 11.8080 11.8800 11.8800 13.9935 13.9935 15.2588 15.2588 15.6244 15.6244 16.4551 16.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7092-0.0594 ( 1418 PWs) bands (ev): -22.5228 -22.5228 -22.1491 -22.1491 -6.1431 -6.1431 -6.0312 -6.0311 -5.2889 -5.2889 -5.0807 -5.0807 -3.6177 -3.6177 -3.2892 -3.2892 12.0584 12.0584 12.0969 12.0969 14.4346 14.4346 14.9223 14.9223 15.2353 15.2353 16.4160 16.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7092 0.1189 ( 1415 PWs) bands (ev): -22.5153 -22.5153 -22.1578 -22.1578 -6.1679 -6.1679 -6.0027 -6.0027 -5.2488 -5.2488 -5.0579 -5.0579 -3.6571 -3.6571 -3.3197 -3.3197 11.9814 11.9814 12.0122 12.0122 14.4175 14.4175 15.1420 15.1420 15.3497 15.3497 16.2362 16.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8763 0.3566 ( 1419 PWs) bands (ev): -22.4653 -22.4653 -22.3310 -22.3310 -6.0182 -6.0182 -5.7431 -5.7431 -5.0025 -5.0025 -4.6477 -4.6477 -3.9428 -3.9428 -3.6581 -3.6581 12.2142 12.2142 12.2894 12.2894 13.7891 13.7891 14.2102 14.2102 16.5489 16.5489 17.2476 17.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8763 0.5349 ( 1406 PWs) bands (ev): -22.4010 -22.4009 -22.4008 -22.4008 -5.8975 -5.8975 -5.7801 -5.7800 -4.7920 -4.7920 -4.3618 -4.3617 -4.2502 -4.2501 -3.9383 -3.9383 12.3284 12.3284 12.3426 12.3426 13.4017 13.4017 13.4176 13.4176 16.9330 16.9330 16.9586 16.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8763-0.1783 ( 1417 PWs) bands (ev): -22.5091 -22.5091 -22.2761 -22.2761 -6.1029 -6.1029 -5.9070 -5.9070 -5.1850 -5.1849 -4.8566 -4.8566 -3.5855 -3.5855 -3.3613 -3.3612 12.4029 12.4029 12.4832 12.4832 14.7150 14.7150 14.8204 14.8204 16.2842 16.2842 16.6364 16.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8763-0.0000 ( 1422 PWs) bands (ev): -22.5245 -22.5245 -22.2552 -22.2552 -6.1135 -6.1135 -6.0151 -6.0151 -5.3136 -5.3136 -4.8478 -4.8478 -3.4512 -3.4512 -3.2504 -3.2504 12.6793 12.6793 12.7245 12.7245 14.7177 14.7177 15.2304 15.2304 15.5744 15.5744 16.1381 16.1381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0435 0.4161 ( 1413 PWs) bands (ev): -22.5492 -22.5492 -22.4213 -22.4213 -5.7808 -5.7807 -5.5177 -5.5177 -4.7889 -4.7889 -4.3049 -4.3048 -4.0934 -4.0934 -3.6966 -3.6965 12.3627 12.3627 12.5280 12.5280 14.0856 14.0856 14.5168 14.5168 15.9012 15.9012 16.5733 16.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0435 0.5944 ( 1414 PWs) bands (ev): -22.5483 -22.5483 -22.4245 -22.4245 -5.7022 -5.7021 -5.4689 -5.4688 -4.7664 -4.7664 -4.3230 -4.3230 -4.1288 -4.1288 -3.7972 -3.7972 12.3310 12.3310 12.4325 12.4325 14.0951 14.0951 14.4048 14.4048 16.0403 16.0403 16.6023 16.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0435 0.7727 ( 1412 PWs) bands (ev): -22.5519 -22.5519 -22.4106 -22.4106 -5.9695 -5.9695 -5.7325 -5.7325 -4.7686 -4.7685 -4.4113 -4.4112 -3.8067 -3.8067 -3.4791 -3.4791 12.5686 12.5686 12.8310 12.8310 14.1418 14.1418 14.5382 14.5382 15.9531 15.9531 16.5561 16.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0435-0.1189 ( 1419 PWs) bands (ev): -22.5551 -22.5551 -22.3948 -22.3948 -6.1730 -6.1730 -6.0428 -6.0428 -4.8116 -4.8116 -4.4117 -4.4116 -3.4436 -3.4436 -3.2623 -3.2623 13.1917 13.1917 13.4413 13.4413 14.0927 14.0927 14.2401 14.2401 15.8651 15.8651 16.7565 16.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0435 0.0594 ( 1429 PWs) bands (ev): -22.5556 -22.5556 -22.3920 -22.3920 -6.2023 -6.2023 -6.0963 -6.0963 -4.8298 -4.8298 -4.3982 -4.3981 -3.3793 -3.3793 -3.2350 -3.2350 13.4149 13.4149 13.5902 13.5902 13.9829 13.9829 14.2135 14.2135 15.6604 15.6604 16.8527 16.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0435 0.2378 ( 1417 PWs) bands (ev): -22.5532 -22.5532 -22.4046 -22.4046 -6.0540 -6.0540 -5.8530 -5.8530 -4.7690 -4.7690 -4.4325 -4.4324 -3.6643 -3.6643 -3.3863 -3.3863 12.7434 12.7434 13.0269 13.0269 14.1892 14.1892 14.4007 14.4007 16.1889 16.1889 16.4367 16.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2940-0.0594 ( 1412 PWs) bands (ev): -22.6877 -22.6877 -22.4318 -22.4318 -5.7508 -5.7508 -5.2319 -5.2319 -4.7990 -4.7990 -4.2043 -4.2043 -3.7463 -3.7463 -3.5679 -3.5679 11.6821 11.6821 12.2950 12.2950 13.9688 13.9688 14.4363 14.4363 15.3233 15.3233 16.8224 16.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2940 0.1189 ( 1412 PWs) bands (ev): -22.6813 -22.6813 -22.4359 -22.4359 -5.8471 -5.8471 -5.3351 -5.3350 -4.7184 -4.7184 -4.1293 -4.1293 -3.7696 -3.7696 -3.4977 -3.4977 11.7309 11.7309 12.4106 12.4106 13.9108 13.9108 14.5568 14.5568 15.2981 15.2981 16.5864 16.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2940 0.2972 ( 1411 PWs) bands (ev): -22.6406 -22.6406 -22.4638 -22.4638 -6.1652 -6.1652 -5.8129 -5.8129 -4.3990 -4.3990 -4.0236 -4.0236 -3.6189 -3.6189 -3.2627 -3.2627 12.0654 12.0654 13.0956 13.0956 13.7673 13.7673 14.7627 14.7627 15.2971 15.2971 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7873 0.7873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2940-0.5944 ( 1417 PWs) bands (ev): -22.5901 -22.5901 -22.5038 -22.5038 -6.2787 -6.2787 -6.1715 -6.1715 -4.2749 -4.2749 -4.0166 -4.0166 -3.3514 -3.3514 -3.1786 -3.1786 12.6222 12.6222 13.0345 13.0345 14.3642 14.3642 14.6531 14.6531 15.4942 15.4942 15.7701 15.7701 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2940-0.4161 ( 1416 PWs) bands (ev): -22.6049 -22.6049 -22.4915 -22.4915 -6.2710 -6.2710 -6.0804 -6.0804 -4.2937 -4.2937 -4.0206 -4.0206 -3.4249 -3.4249 -3.1835 -3.1835 12.4195 12.4195 13.1990 13.1990 14.0902 14.0902 14.6675 14.6675 15.4372 15.4372 15.9299 15.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2940-0.2378 ( 1410 PWs) bands (ev): -22.6570 -22.6570 -22.4521 -22.4521 -6.0725 -6.0725 -5.6512 -5.6512 -4.4927 -4.4927 -4.0295 -4.0295 -3.7078 -3.7078 -3.3338 -3.3338 11.9243 11.9243 12.8367 12.8367 13.8005 13.8005 14.7739 14.7739 15.2460 15.2460 16.2168 16.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1268-0.0000 ( 1411 PWs) bands (ev): -22.7825 -22.7825 -22.3938 -22.3938 -5.8348 -5.8348 -5.0708 -5.0707 -4.9255 -4.9255 -4.0452 -4.0452 -3.5372 -3.5372 -3.4334 -3.4334 10.9796 10.9796 11.9830 11.9830 13.4804 13.4804 14.3703 14.3703 14.9975 14.9975 18.0937 18.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1268 0.1783 ( 1410 PWs) bands (ev): -22.7538 -22.7538 -22.4168 -22.4168 -6.0563 -6.0563 -5.3248 -5.3248 -4.7038 -4.7038 -3.9063 -3.9063 -3.5769 -3.5769 -3.2914 -3.2914 11.1393 11.1393 12.3796 12.3796 13.3979 13.3979 14.4602 14.4602 15.2299 15.2299 16.9438 16.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1268 0.3566 ( 1419 PWs) bands (ev): -22.6772 -22.6772 -22.4822 -22.4822 -6.2650 -6.2650 -5.8506 -5.8506 -4.2802 -4.2802 -3.8530 -3.8530 -3.4876 -3.4876 -3.1524 -3.1524 11.6224 11.6224 12.9707 12.9707 13.5620 13.5620 14.6852 14.6852 15.6553 15.6553 15.8444 15.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1268-0.5349 ( 1406 PWs) bands (ev): -22.5769 -22.5769 -22.5768 -22.5768 -6.2217 -6.2217 -6.1832 -6.1832 -4.0946 -4.0946 -3.8918 -3.8918 -3.3412 -3.3412 -3.1731 -3.1731 12.3298 12.3298 12.3489 12.3489 14.6728 14.6728 14.7204 14.7205 15.4804 15.4804 15.4962 15.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0404 0.0594 ( 1411 PWs) bands (ev): -22.7987 -22.7987 -22.3182 -22.3182 -5.9445 -5.9445 -5.1204 -5.1204 -4.8902 -4.8902 -3.9919 -3.9919 -3.7102 -3.7102 -3.4752 -3.4751 10.9098 10.9098 11.8295 11.8295 13.9262 13.9262 14.5603 14.5603 14.6971 14.6971 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0404 0.2378 ( 1412 PWs) bands (ev): -22.7437 -22.7437 -22.3676 -22.3676 -6.1231 -6.1231 -5.3469 -5.3469 -4.7137 -4.7136 -3.9749 -3.9749 -3.7503 -3.7503 -3.2892 -3.2892 11.2948 11.2948 12.4498 12.4498 13.6823 13.6823 14.7827 14.7827 15.1519 15.1519 16.6720 16.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0404 0.4161 ( 1411 PWs) bands (ev): -22.6406 -22.6406 -22.4638 -22.4638 -6.1652 -6.1652 -5.8129 -5.8129 -4.3990 -4.3990 -4.0236 -4.0236 -3.6189 -3.6189 -3.2627 -3.2627 12.0654 12.0654 13.0957 13.0957 13.7672 13.7672 14.7627 14.7627 15.2971 15.2971 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7859 0.7859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0404-0.4755 ( 1415 PWs) bands (ev): -22.6035 -22.6035 -22.4996 -22.4996 -6.1261 -6.1261 -5.9345 -5.9345 -4.3486 -4.3486 -4.0326 -4.0326 -3.5701 -3.5701 -3.2865 -3.2865 12.3633 12.3633 12.9225 12.9225 14.0521 14.0521 14.6716 14.6716 15.2997 15.2997 16.0586 16.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0404-0.2972 ( 1408 PWs) bands (ev): -22.7131 -22.7131 -22.3956 -22.3956 -6.1624 -6.1624 -5.5095 -5.5095 -4.5897 -4.5897 -3.9912 -3.9912 -3.7185 -3.7185 -3.2574 -3.2574 11.5176 11.5176 12.7742 12.7742 13.6045 13.6045 14.8305 14.8305 15.2630 15.2630 16.3786 16.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0404-0.1189 ( 1409 PWs) bands (ev): -22.7873 -22.7873 -22.3283 -22.3283 -6.0002 -6.0002 -5.1028 -5.1028 -4.9139 -4.9139 -3.9769 -3.9769 -3.7436 -3.7436 -3.4096 -3.4096 10.9877 10.9877 11.9596 11.9596 13.8508 13.8508 14.6211 14.6211 14.8315 14.8315 17.1711 17.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2076 0.1189 ( 1410 PWs) bands (ev): -22.7380 -22.7380 -22.2297 -22.2297 -5.9952 -5.9952 -5.2930 -5.2930 -4.9354 -4.9354 -4.3327 -4.3327 -3.9834 -3.9834 -3.4198 -3.4198 11.3616 11.3616 11.9095 11.9095 13.7528 13.7528 14.6168 14.6168 15.3189 15.3189 16.2751 16.2751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2076 0.2972 ( 1412 PWs) bands (ev): -22.6608 -22.6608 -22.3041 -22.3041 -6.0390 -6.0390 -5.4695 -5.4695 -4.8398 -4.8398 -4.3184 -4.3184 -4.0359 -4.0359 -3.3713 -3.3713 11.9206 11.9206 12.4061 12.4061 13.8245 13.8245 15.0553 15.0553 15.7180 15.7180 16.1065 16.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2076 0.4755 ( 1412 PWs) bands (ev): -22.5519 -22.5519 -22.4106 -22.4106 -5.9695 -5.9695 -5.7325 -5.7325 -4.7685 -4.7685 -4.4112 -4.4112 -3.8067 -3.8067 -3.4791 -3.4791 12.5687 12.5687 12.8311 12.8311 14.1417 14.1417 14.5382 14.5382 15.9530 15.9530 16.5561 16.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2076-0.4161 ( 1417 PWs) bands (ev): -22.5868 -22.5868 -22.3763 -22.3763 -6.0038 -6.0038 -5.6551 -5.6550 -4.7808 -4.7808 -4.3924 -4.3923 -3.8802 -3.8802 -3.4340 -3.4340 12.3927 12.3927 12.7323 12.7323 14.0593 14.0593 14.6847 14.6847 15.9211 15.9211 16.4099 16.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2076-0.2378 ( 1408 PWs) bands (ev): -22.6925 -22.6925 -22.2733 -22.2733 -6.0339 -6.0339 -5.3860 -5.3860 -4.8813 -4.8813 -4.2889 -4.2888 -4.0725 -4.0725 -3.3691 -3.3691 11.6947 11.6947 12.2210 12.2210 13.7409 13.7409 15.1876 15.1876 15.4216 15.4216 15.9751 15.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2076-0.0594 ( 1406 PWs) bands (ev): -22.7499 -22.7499 -22.2183 -22.2183 -5.9761 -5.9761 -5.2874 -5.2874 -4.9360 -4.9360 -4.3610 -4.3610 -3.9231 -3.9231 -3.4547 -3.4547 11.2739 11.2739 11.8186 11.8186 13.8522 13.8522 14.3249 14.3249 15.2931 15.2931 16.5615 16.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4997 0.2378 ( 1419 PWs) bands (ev): -22.5084 -22.5084 -22.1718 -22.1718 -6.1106 -6.1106 -6.0372 -6.0372 -5.2016 -5.2016 -4.5492 -4.5492 -4.1253 -4.1253 -3.4142 -3.4142 11.6710 11.6710 11.8518 11.8518 13.4603 13.4603 15.1985 15.1985 15.7181 15.7181 16.6238 16.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4997 0.4161 ( 1414 PWs) bands (ev): -22.4738 -22.4738 -22.2064 -22.2064 -6.1916 -6.1916 -5.9635 -5.9635 -5.1482 -5.1482 -4.6934 -4.6934 -3.9832 -3.9832 -3.4873 -3.4873 11.7131 11.7131 11.9252 11.9252 13.5168 13.5168 15.1338 15.1338 15.7491 15.7491 16.7954 16.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4997 0.5944 ( 1418 PWs) bands (ev): -22.4664 -22.4664 -22.2139 -22.2139 -6.2102 -6.2102 -5.9427 -5.9426 -5.1065 -5.1065 -4.7797 -4.7796 -3.9092 -3.9092 -3.5242 -3.5242 11.7617 11.7617 11.8967 11.8967 13.6373 13.6373 14.8147 14.8147 15.8537 15.8537 16.9327 16.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4997-0.2972 ( 1420 PWs) bands (ev): -22.4965 -22.4965 -22.1837 -22.1837 -6.1294 -6.1294 -6.0252 -6.0252 -5.2005 -5.2005 -4.5352 -4.5352 -4.1329 -4.1329 -3.4260 -3.4260 11.6678 11.6678 11.8887 11.8887 13.4427 13.4427 15.2038 15.2038 16.1039 16.1039 16.4380 16.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4997-0.1189 ( 1415 PWs) bands (ev): -22.5269 -22.5269 -22.1532 -22.1532 -6.1474 -6.1474 -5.9768 -5.9768 -5.1537 -5.1537 -4.7323 -4.7322 -3.9820 -3.9820 -3.4265 -3.4265 11.7019 11.7019 11.8084 11.8084 13.5254 13.5254 14.8158 14.8158 15.7291 15.7291 16.0199 16.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4997 0.0594 ( 1410 PWs) bands (ev): -22.5320 -22.5320 -22.1481 -22.1481 -6.1624 -6.1624 -5.9519 -5.9518 -5.1124 -5.1124 -4.8225 -4.8225 -3.9233 -3.9233 -3.4402 -3.4402 11.7144 11.7144 11.8044 11.8044 13.5682 13.5682 14.5882 14.5882 15.7437 15.7437 16.1058 16.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.6669 0.2972 ( 1423 PWs) bands (ev): -22.4844 -22.4844 -22.1958 -22.1958 -6.1628 -6.1628 -5.9937 -5.9937 -5.1822 -5.1822 -4.5990 -4.5990 -4.0701 -4.0701 -3.4514 -3.4514 11.6808 11.6808 11.9200 11.9200 13.4511 13.4511 15.2703 15.2703 15.8779 15.8779 16.6317 16.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.6669 0.4755 ( 1414 PWs) bands (ev): -22.4696 -22.4696 -22.2141 -22.2141 -6.1755 -6.1754 -5.9681 -5.9680 -5.0057 -5.0057 -4.5804 -4.5804 -4.1068 -4.1068 -3.6218 -3.6218 11.6976 11.6976 11.9666 11.9666 13.1261 13.1261 14.3349 14.3349 15.8141 15.8141 17.0731 17.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2824 0.2824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.6669 0.6538 ( 1410 PWs) bands (ev): -22.4731 -22.4731 -22.2098 -22.2098 -6.1735 -6.1734 -5.9717 -5.9717 -5.0735 -5.0735 -4.5181 -4.5181 -4.1556 -4.1556 -3.5661 -3.5661 11.6676 11.6676 11.9765 11.9765 13.1499 13.1499 14.6439 14.6439 15.8220 15.8220 16.7866 16.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0639 0.0639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.6669-0.2378 ( 1422 PWs) bands (ev): -22.4906 -22.4906 -22.1881 -22.1881 -6.1597 -6.1597 -6.0042 -6.0042 -5.2068 -5.2068 -4.7130 -4.7130 -3.9648 -3.9648 -3.4111 -3.4111 11.7289 11.7289 11.8959 11.8959 13.6762 13.6762 15.2726 15.2726 16.2053 16.2053 16.4503 16.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.6669-0.0594 ( 1414 PWs) bands (ev): -22.5031 -22.5031 -22.1720 -22.1720 -6.1911 -6.1910 -5.9727 -5.9726 -5.2039 -5.2039 -5.0007 -5.0006 -3.7209 -3.7209 -3.3700 -3.3700 11.8919 11.8919 11.9227 11.9227 14.2773 14.2773 15.3472 15.3472 15.4914 15.4914 16.2312 16.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.6669 0.1189 ( 1413 PWs) bands (ev): -22.5004 -22.5004 -22.1756 -22.1756 -6.1788 -6.1788 -5.9884 -5.9884 -5.2120 -5.2120 -4.9288 -4.9288 -3.7782 -3.7782 -3.3730 -3.3730 11.8500 11.8500 11.9057 11.9057 14.1050 14.1050 15.3642 15.3642 15.7063 15.7063 16.2345 16.2346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.8341 0.3566 ( 1418 PWs) bands (ev): -22.5091 -22.5091 -22.2870 -22.2870 -6.0099 -6.0099 -5.7531 -5.7531 -5.0333 -5.0333 -4.5584 -4.5584 -4.0719 -4.0719 -3.5610 -3.5610 12.0683 12.0683 12.2713 12.2713 13.6294 13.6294 14.5249 14.5249 16.2316 16.2316 16.7636 16.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.8341 0.5349 ( 1410 PWs) bands (ev): -22.5058 -22.5058 -22.2948 -22.2948 -5.9329 -5.9329 -5.7438 -5.7438 -4.8603 -4.8603 -4.4305 -4.4305 -4.2369 -4.2369 -3.7807 -3.7807 12.0474 12.0474 12.2697 12.2697 13.2463 13.2463 14.0727 14.0727 16.0333 16.0333 17.4644 17.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.8341-0.1783 ( 1421 PWs) bands (ev): -22.5150 -22.5150 -22.2719 -22.2719 -6.0802 -6.0802 -5.9008 -5.9008 -5.1444 -5.1444 -4.8292 -4.8292 -3.6868 -3.6868 -3.3508 -3.3508 12.3482 12.3482 12.3975 12.3975 14.4454 14.4454 14.7825 14.7825 16.4485 16.4485 16.8206 16.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.8341-0.0000 ( 1419 PWs) bands (ev): -22.5176 -22.5176 -22.2647 -22.2647 -6.1110 -6.1110 -5.9640 -5.9640 -5.2504 -5.2504 -4.8571 -4.8571 -3.5118 -3.5118 -3.3004 -3.3004 12.5335 12.5335 12.5911 12.5911 14.7794 14.7794 15.0098 15.0098 15.8919 15.8919 16.4057 16.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0013 0.4161 ( 1413 PWs) bands (ev): -22.5492 -22.5492 -22.4213 -22.4213 -5.7808 -5.7807 -5.5177 -5.5177 -4.7889 -4.7889 -4.3049 -4.3048 -4.0934 -4.0934 -3.6966 -3.6965 12.3627 12.3627 12.5280 12.5280 14.0856 14.0856 14.5168 14.5168 15.9012 15.9012 16.5732 16.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0013 0.5944 ( 1414 PWs) bands (ev): -22.5483 -22.5483 -22.4245 -22.4245 -5.7022 -5.7021 -5.4689 -5.4688 -4.7664 -4.7664 -4.3230 -4.3230 -4.1288 -4.1288 -3.7972 -3.7972 12.3310 12.3310 12.4325 12.4325 14.0951 14.0951 14.4048 14.4048 16.0403 16.0403 16.6023 16.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0013 0.7727 ( 1412 PWs) bands (ev): -22.5519 -22.5519 -22.4106 -22.4106 -5.9695 -5.9695 -5.7325 -5.7325 -4.7686 -4.7685 -4.4113 -4.4112 -3.8067 -3.8067 -3.4791 -3.4791 12.5686 12.5686 12.8310 12.8310 14.1418 14.1418 14.5382 14.5382 15.9531 15.9531 16.5561 16.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0013-0.1189 ( 1419 PWs) bands (ev): -22.5551 -22.5551 -22.3948 -22.3948 -6.1730 -6.1730 -6.0428 -6.0428 -4.8116 -4.8116 -4.4117 -4.4116 -3.4436 -3.4436 -3.2623 -3.2623 13.1917 13.1917 13.4413 13.4413 14.0927 14.0927 14.2401 14.2401 15.8651 15.8651 16.7564 16.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0013 0.0594 ( 1429 PWs) bands (ev): -22.5556 -22.5556 -22.3920 -22.3920 -6.2023 -6.2023 -6.0963 -6.0963 -4.8298 -4.8298 -4.3982 -4.3981 -3.3793 -3.3793 -3.2350 -3.2350 13.4149 13.4149 13.5902 13.5902 13.9829 13.9829 14.2135 14.2135 15.6604 15.6604 16.8527 16.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0013 0.2378 ( 1417 PWs) bands (ev): -22.5532 -22.5532 -22.4046 -22.4046 -6.0540 -6.0540 -5.8530 -5.8530 -4.7690 -4.7690 -4.4325 -4.4324 -3.6643 -3.6643 -3.3863 -3.3863 12.7434 12.7434 13.0269 13.0269 14.1892 14.1892 14.4007 14.4007 16.1889 16.1889 16.4367 16.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.1685 0.4755 ( 1424 PWs) bands (ev): -22.5671 -22.5671 -22.5534 -22.5534 -5.5458 -5.5458 -5.4527 -5.4527 -4.6107 -4.6107 -4.4047 -4.4047 -3.7426 -3.7425 -3.6091 -3.6090 12.2196 12.2196 12.2598 12.2598 14.1734 14.1734 14.3946 14.3946 15.7943 15.7944 16.3554 16.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.1685 0.6538 ( 1416 PWs) bands (ev): -22.5724 -22.5724 -22.5453 -22.5453 -5.6711 -5.6711 -5.5569 -5.5569 -4.5603 -4.5603 -4.2607 -4.2607 -3.7676 -3.7676 -3.5393 -3.5393 12.2695 12.2695 12.3448 12.3448 14.1156 14.1156 14.5410 14.5410 15.4735 15.4735 16.4017 16.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.1685 0.8321 ( 1421 PWs) bands (ev): -22.5817 -22.5817 -22.5210 -22.5210 -6.0846 -6.0846 -6.0040 -6.0040 -4.3317 -4.3317 -4.0356 -4.0356 -3.5483 -3.5483 -3.2996 -3.2996 12.6055 12.6055 12.7162 12.7162 14.1925 14.1925 14.6131 14.6131 15.3153 15.3153 16.0164 16.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.1685-0.0594 ( 1410 PWs) bands (ev): -22.5843 -22.5843 -22.5060 -22.5060 -6.3176 -6.3176 -6.2703 -6.2703 -4.2610 -4.2610 -4.0068 -4.0068 -3.2509 -3.2509 -3.1548 -3.1548 12.8570 12.8571 12.8779 12.8779 14.6699 14.6699 14.7429 14.7429 15.4157 15.4157 15.6357 15.6357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.1685 0.1189 ( 1415 PWs) bands (ev): -22.5839 -22.5839 -22.5093 -22.5093 -6.2691 -6.2691 -6.2146 -6.2146 -4.2696 -4.2696 -4.0148 -4.0148 -3.3209 -3.3209 -3.1822 -3.1822 12.8163 12.8163 12.8483 12.8483 14.4835 14.4835 14.6559 14.6559 15.5767 15.5767 15.6238 15.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.1685 0.2972 ( 1411 PWs) bands (ev): -22.5796 -22.5796 -22.5287 -22.5287 -5.9571 -5.9571 -5.8603 -5.8603 -4.3959 -4.3959 -4.0598 -4.0597 -3.6718 -3.6718 -3.3783 -3.3783 12.4769 12.4769 12.5942 12.5942 14.1212 14.1212 14.6810 14.6810 15.1916 15.1916 16.1780 16.1780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1691-0.0000 ( 1412 PWs) bands (ev): -22.6568 -22.6568 -22.5218 -22.5218 -5.5813 -5.5812 -5.2924 -5.2924 -4.7137 -4.7137 -4.3852 -4.3852 -3.5256 -3.5256 -3.4870 -3.4869 11.7349 11.7349 12.1568 12.1568 13.8168 13.8168 14.2155 14.2155 15.8656 15.8656 16.9207 16.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1691 0.1783 ( 1414 PWs) bands (ev): -22.6438 -22.6438 -22.5267 -22.5267 -5.9005 -5.9005 -5.6378 -5.6378 -4.4402 -4.4402 -4.0690 -4.0690 -3.5595 -3.5595 -3.3506 -3.3506 11.8438 11.8438 12.3653 12.3653 13.9083 13.9083 14.3646 14.3646 15.7076 15.7076 16.1263 16.1263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1691 0.3566 ( 1408 PWs) bands (ev): -22.6111 -22.6111 -22.5433 -22.5433 -6.2594 -6.2594 -6.1124 -6.1124 -4.1182 -4.1182 -3.8837 -3.8837 -3.3679 -3.3679 -3.1619 -3.1619 12.0886 12.0886 12.5829 12.5829 14.4096 14.4096 14.7800 14.7800 15.4797 15.4797 15.6182 15.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1691-0.5349 ( 1412 PWs) bands (ev): -22.5732 -22.5732 -22.5731 -22.5731 -6.3526 -6.3526 -6.3399 -6.3399 -3.9841 -3.9841 -3.9166 -3.9166 -3.1700 -3.1700 -3.1136 -3.1136 12.3779 12.3779 12.3855 12.3855 15.1053 15.1053 15.1553 15.1553 15.3533 15.3533 15.3902 15.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0019 0.0594 ( 1412 PWs) bands (ev): -22.6877 -22.6877 -22.4318 -22.4318 -5.7508 -5.7508 -5.2319 -5.2319 -4.7990 -4.7990 -4.2043 -4.2043 -3.7463 -3.7463 -3.5679 -3.5679 11.6821 11.6821 12.2950 12.2950 13.9689 13.9689 14.4363 14.4363 15.3233 15.3233 16.8224 16.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0019 0.2378 ( 1410 PWs) bands (ev): -22.6570 -22.6570 -22.4521 -22.4521 -6.0725 -6.0725 -5.6512 -5.6512 -4.4927 -4.4927 -4.0295 -4.0295 -3.7078 -3.7078 -3.3338 -3.3338 11.9243 11.9243 12.8367 12.8367 13.8005 13.8005 14.7739 14.7739 15.2460 15.2460 16.2168 16.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0019 0.4161 ( 1416 PWs) bands (ev): -22.6049 -22.6049 -22.4915 -22.4915 -6.2710 -6.2710 -6.0804 -6.0804 -4.2937 -4.2937 -4.0206 -4.0206 -3.4249 -3.4249 -3.1835 -3.1835 12.4195 12.4195 13.1990 13.1990 14.0902 14.0902 14.6675 14.6675 15.4372 15.4372 15.9299 15.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0019-0.4755 ( 1417 PWs) bands (ev): -22.5901 -22.5901 -22.5038 -22.5038 -6.2787 -6.2787 -6.1715 -6.1715 -4.2749 -4.2749 -4.0166 -4.0166 -3.3514 -3.3514 -3.1786 -3.1786 12.6222 12.6222 13.0345 13.0345 14.3642 14.3642 14.6531 14.6531 15.4942 15.4942 15.7701 15.7701 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0019-0.2972 ( 1411 PWs) bands (ev): -22.6406 -22.6406 -22.4638 -22.4638 -6.1652 -6.1652 -5.8129 -5.8129 -4.3990 -4.3990 -4.0236 -4.0236 -3.6189 -3.6189 -3.2627 -3.2627 12.0654 12.0654 13.0956 13.0956 13.7673 13.7673 14.7627 14.7627 15.2971 15.2971 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7873 0.7873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0019-0.1189 ( 1412 PWs) bands (ev): -22.6813 -22.6813 -22.4359 -22.4359 -5.8471 -5.8471 -5.3351 -5.3350 -4.7184 -4.7184 -4.1293 -4.1293 -3.7696 -3.7696 -3.4977 -3.4977 11.7309 11.7309 12.4106 12.4106 13.9108 13.9108 14.5568 14.5568 15.2981 15.2981 16.5864 16.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1653 0.1189 ( 1410 PWs) bands (ev): -22.6520 -22.6520 -22.3173 -22.3173 -5.9013 -5.9013 -5.3832 -5.3832 -4.8604 -4.8604 -4.2782 -4.2782 -4.1164 -4.1164 -3.5551 -3.5551 11.9125 11.9125 12.2587 12.2587 13.9526 13.9526 14.5984 14.5984 15.6597 15.6597 16.5057 16.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1653 0.2972 ( 1411 PWs) bands (ev): -22.6065 -22.6065 -22.3541 -22.3541 -6.0800 -6.0800 -5.6773 -5.6773 -4.7792 -4.7792 -4.4056 -4.4056 -3.8439 -3.8439 -3.3393 -3.3393 12.3473 12.3473 12.7846 12.7846 13.9944 13.9944 14.7574 14.7574 16.1631 16.1631 16.3537 16.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1653 0.4755 ( 1419 PWs) bands (ev): -22.5543 -22.5543 -22.3992 -22.3992 -6.1231 -6.1231 -5.9596 -5.9596 -4.7876 -4.7875 -4.4273 -4.4273 -3.5409 -3.5409 -3.3128 -3.3128 12.9569 12.9569 13.2381 13.2381 14.2221 14.2221 14.2457 14.2457 16.1292 16.1292 16.5380 16.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1653-0.4161 ( 1417 PWs) bands (ev): -22.5685 -22.5685 -22.3866 -22.3866 -6.1270 -6.1270 -5.8860 -5.8860 -4.7784 -4.7783 -4.4307 -4.4306 -3.6219 -3.6219 -3.3014 -3.3014 12.7713 12.7713 13.1466 13.1466 14.1575 14.1575 14.3832 14.3832 16.1628 16.1628 16.5440 16.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0801 0.0801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1653-0.2378 ( 1412 PWs) bands (ev): -22.6247 -22.6247 -22.3391 -22.3391 -6.0290 -6.0290 -5.5629 -5.5629 -4.8045 -4.8045 -4.3599 -4.3598 -3.9633 -3.9633 -3.3942 -3.3942 12.1628 12.1628 12.5835 12.5835 13.9427 13.9427 14.8682 14.8682 15.8625 15.8625 16.3138 16.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1653-0.0594 ( 1411 PWs) bands (ev): -22.6593 -22.6593 -22.3116 -22.3116 -5.8494 -5.8494 -5.3471 -5.3471 -4.8605 -4.8605 -4.3246 -4.3246 -4.0728 -4.0728 -3.6349 -3.6349 11.8536 11.8536 12.1641 12.1641 14.0201 14.0201 14.3904 14.3904 15.6219 15.6219 16.7678 16.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3325 0.1783 ( 1414 PWs) bands (ev): -22.5771 -22.5771 -22.2185 -22.2185 -6.0011 -6.0011 -5.7546 -5.7546 -5.0647 -5.0647 -4.4662 -4.4662 -4.1935 -4.1935 -3.4443 -3.4443 11.9555 11.9555 12.0362 12.0362 13.5314 13.5314 14.6725 14.6725 15.6618 15.6618 16.3450 16.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3325 0.3566 ( 1415 PWs) bands (ev): -22.5289 -22.5289 -22.2621 -22.2621 -6.0413 -6.0412 -5.8459 -5.8459 -5.0965 -5.0965 -4.6980 -4.6980 -3.9089 -3.9089 -3.3865 -3.3865 12.1754 12.1754 12.2574 12.2574 13.9931 13.9931 14.7652 14.7652 16.3891 16.3891 16.6359 16.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3325 0.5349 ( 1425 PWs) bands (ev): -22.4974 -22.4974 -22.2915 -22.2915 -6.0856 -6.0856 -5.8407 -5.8406 -5.1183 -5.1183 -4.8295 -4.8295 -3.6852 -3.6852 -3.4435 -3.4435 12.2922 12.2922 12.3866 12.3866 14.4036 14.4036 14.7488 14.7488 16.5686 16.5686 16.7300 16.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3325-0.0000 ( 1409 PWs) bands (ev): -22.5972 -22.5972 -22.2007 -22.2007 -5.9856 -5.9856 -5.6938 -5.6938 -4.9572 -4.9572 -4.6473 -4.6473 -4.0593 -4.0593 -3.5544 -3.5544 11.8850 11.8850 11.9190 11.9190 13.4498 13.4498 14.1289 14.1289 15.9195 15.9195 16.4849 16.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1672 0.0594 ( 1407 PWs) bands (ev): -22.9239 -22.9239 -22.1881 -22.1881 -6.1390 -6.1390 -5.3439 -5.3439 -4.6386 -4.6386 -3.8829 -3.8829 -3.5101 -3.5101 -3.2923 -3.2923 9.8439 9.8439 10.9390 10.9390 13.9670 13.9670 14.4440 14.4440 15.2036 15.2036 16.1740 16.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1672 0.2378 ( 1407 PWs) bands (ev): -22.8439 -22.8439 -22.2714 -22.2714 -6.0180 -6.0180 -5.1877 -5.1877 -4.8123 -4.8123 -3.9345 -3.9345 -3.6588 -3.6587 -3.4211 -3.4211 10.5434 10.5434 11.5352 11.5352 14.0105 14.0105 14.4065 14.4065 14.7335 14.7335 17.0256 17.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1672 0.4161 ( 1412 PWs) bands (ev): -22.6877 -22.6877 -22.4318 -22.4318 -5.7508 -5.7508 -5.2318 -5.2318 -4.7990 -4.7990 -4.2043 -4.2043 -3.7463 -3.7463 -3.5680 -3.5680 11.6822 11.6822 12.2951 12.2951 13.9687 13.9687 14.4362 14.4362 15.3233 15.3233 16.8223 16.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1672-0.4755 ( 1418 PWs) bands (ev): -22.6254 -22.6254 -22.4949 -22.4949 -5.6359 -5.6359 -5.3578 -5.3578 -4.6831 -4.6831 -4.3295 -4.3295 -3.7447 -3.7446 -3.5979 -3.5979 12.0080 12.0080 12.3432 12.3432 14.0959 14.0959 14.4102 14.4102 15.6413 15.6413 16.4936 16.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1672-0.2972 ( 1411 PWs) bands (ev): -22.7987 -22.7987 -22.3182 -22.3182 -5.9445 -5.9445 -5.1204 -5.1204 -4.8902 -4.8902 -3.9919 -3.9919 -3.7101 -3.7101 -3.4752 -3.4752 10.9099 10.9099 11.8296 11.8296 13.9261 13.9261 14.5603 14.5603 14.6971 14.6971 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1672-0.1189 ( 1409 PWs) bands (ev): -22.9074 -22.9074 -22.2054 -22.2054 -6.1150 -6.1150 -5.3105 -5.3105 -4.6750 -4.6750 -3.8902 -3.8902 -3.5447 -3.5447 -3.3230 -3.3230 9.9926 9.9926 11.0672 11.0672 14.0450 14.0450 14.3153 14.3153 15.0718 15.0718 16.3324 16.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3344 0.1189 ( 1399 PWs) bands (ev): -22.7941 -22.7941 -22.1720 -22.1720 -6.0454 -6.0454 -5.2880 -5.2880 -4.9563 -4.9563 -4.3673 -4.3673 -3.8421 -3.8421 -3.3403 -3.3403 10.9627 10.9627 11.6123 11.6123 13.7375 13.7375 14.5165 14.5165 14.8841 14.8841 16.1912 16.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3344 0.2972 ( 1406 PWs) bands (ev): -22.6981 -22.6981 -22.2704 -22.2704 -5.9537 -5.9537 -5.3276 -5.3276 -4.9025 -4.9025 -4.3044 -4.3044 -4.0591 -4.0591 -3.4821 -3.4821 11.6291 11.6291 12.0857 12.0857 13.8486 13.8486 14.6050 14.6050 15.5079 15.5079 16.4618 16.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3344 0.4755 ( 1413 PWs) bands (ev): -22.5492 -22.5492 -22.4213 -22.4213 -5.7807 -5.7807 -5.5177 -5.5177 -4.7889 -4.7889 -4.3048 -4.3047 -4.0935 -4.0935 -3.6966 -3.6966 12.3628 12.3628 12.5281 12.5281 14.0856 14.0856 14.5168 14.5168 15.9011 15.9011 16.5733 16.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3344-0.4161 ( 1410 PWs) bands (ev): -22.6013 -22.6013 -22.3687 -22.3687 -5.8408 -5.8407 -5.4512 -5.4511 -4.8193 -4.8193 -4.2805 -4.2804 -4.1245 -4.1245 -3.6316 -3.6316 12.1743 12.1743 12.4131 12.4131 14.0282 14.0282 14.5808 14.5808 15.8045 15.8045 16.4585 16.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3344-0.2378 ( 1410 PWs) bands (ev): -22.7380 -22.7380 -22.2297 -22.2297 -5.9952 -5.9952 -5.2930 -5.2929 -4.9355 -4.9354 -4.3327 -4.3327 -3.9834 -3.9834 -3.4198 -3.4198 11.3616 11.3616 11.9096 11.9096 13.7528 13.7528 14.6168 14.6168 15.3189 15.3189 16.2751 16.2752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3344-0.0594 ( 1404 PWs) bands (ev): -22.8087 -22.8087 -22.1570 -22.1570 -6.0564 -6.0564 -5.2980 -5.2980 -4.9542 -4.9542 -4.3745 -4.3745 -3.7980 -3.7980 -3.3227 -3.3227 10.8563 10.8563 11.5248 11.5248 13.8285 13.8285 14.3297 14.3297 14.8045 14.8045 16.2877 16.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5016 0.1783 ( 1415 PWs) bands (ev): -22.6313 -22.6313 -22.1637 -22.1637 -6.0121 -6.0121 -5.7136 -5.7136 -5.0658 -5.0658 -4.6206 -4.6206 -4.0552 -4.0552 -3.3847 -3.3847 11.8273 11.8273 11.9533 11.9533 13.2972 13.2972 14.3109 14.3109 15.3136 15.3136 16.4191 16.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5016 0.3566 ( 1416 PWs) bands (ev): -22.5436 -22.5436 -22.2522 -22.2522 -6.0036 -6.0036 -5.7582 -5.7582 -5.0526 -5.0526 -4.4876 -4.4876 -4.1605 -4.1605 -3.4968 -3.4968 11.9994 11.9994 12.1648 12.1648 13.5943 13.5943 14.6280 14.6280 16.1960 16.1960 16.2311 16.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6688 0.2378 ( 1419 PWs) bands (ev): -22.5084 -22.5084 -22.1718 -22.1718 -6.1106 -6.1106 -6.0372 -6.0372 -5.2016 -5.2016 -4.5492 -4.5492 -4.1253 -4.1253 -3.4142 -3.4142 11.6710 11.6710 11.8518 11.8518 13.4603 13.4603 15.1985 15.1985 15.7181 15.7181 16.6238 16.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6688 0.4161 ( 1414 PWs) bands (ev): -22.4738 -22.4738 -22.2064 -22.2064 -6.1916 -6.1916 -5.9635 -5.9635 -5.1482 -5.1482 -4.6934 -4.6934 -3.9832 -3.9832 -3.4873 -3.4873 11.7131 11.7131 11.9252 11.9252 13.5168 13.5168 15.1338 15.1338 15.7491 15.7491 16.7954 16.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6688 0.5944 ( 1418 PWs) bands (ev): -22.4664 -22.4664 -22.2139 -22.2139 -6.2102 -6.2102 -5.9427 -5.9426 -5.1065 -5.1065 -4.7797 -4.7796 -3.9092 -3.9092 -3.5242 -3.5242 11.7617 11.7617 11.8967 11.8967 13.6373 13.6373 14.8147 14.8147 15.8537 15.8537 16.9327 16.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6688-0.2972 ( 1420 PWs) bands (ev): -22.4965 -22.4965 -22.1837 -22.1837 -6.1294 -6.1294 -6.0252 -6.0252 -5.2005 -5.2005 -4.5352 -4.5352 -4.1329 -4.1329 -3.4260 -3.4260 11.6678 11.6678 11.8887 11.8887 13.4427 13.4427 15.2038 15.2038 16.1039 16.1039 16.4380 16.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6688-0.1189 ( 1415 PWs) bands (ev): -22.5269 -22.5269 -22.1532 -22.1532 -6.1474 -6.1474 -5.9768 -5.9768 -5.1537 -5.1537 -4.7323 -4.7322 -3.9820 -3.9820 -3.4265 -3.4265 11.7019 11.7019 11.8084 11.8084 13.5254 13.5254 14.8158 14.8158 15.7291 15.7291 16.0199 16.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6688 0.0594 ( 1410 PWs) bands (ev): -22.5320 -22.5320 -22.1481 -22.1481 -6.1624 -6.1624 -5.9519 -5.9518 -5.1124 -5.1124 -4.8225 -4.8225 -3.9233 -3.9233 -3.4402 -3.4402 11.7144 11.7144 11.8044 11.8044 13.5682 13.5682 14.5882 14.5882 15.7437 15.7437 16.1058 16.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.1249 0.0594 ( 1407 PWs) bands (ev): -22.9239 -22.9239 -22.1881 -22.1881 -6.1390 -6.1390 -5.3439 -5.3439 -4.6386 -4.6386 -3.8829 -3.8829 -3.5101 -3.5101 -3.2923 -3.2923 9.8439 9.8439 10.9390 10.9390 13.9670 13.9670 14.4440 14.4440 15.2036 15.2036 16.1740 16.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.1249 0.2378 ( 1407 PWs) bands (ev): -22.8439 -22.8439 -22.2714 -22.2714 -6.0180 -6.0180 -5.1877 -5.1877 -4.8123 -4.8123 -3.9345 -3.9345 -3.6588 -3.6587 -3.4211 -3.4211 10.5434 10.5434 11.5352 11.5352 14.0105 14.0105 14.4064 14.4065 14.7335 14.7335 17.0256 17.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.1249 0.4161 ( 1412 PWs) bands (ev): -22.6877 -22.6877 -22.4318 -22.4318 -5.7508 -5.7508 -5.2318 -5.2318 -4.7990 -4.7990 -4.2043 -4.2043 -3.7463 -3.7463 -3.5680 -3.5680 11.6822 11.6822 12.2951 12.2951 13.9687 13.9687 14.4362 14.4362 15.3233 15.3233 16.8224 16.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.1249-0.4755 ( 1418 PWs) bands (ev): -22.6254 -22.6254 -22.4949 -22.4949 -5.6359 -5.6359 -5.3578 -5.3578 -4.6831 -4.6831 -4.3295 -4.3295 -3.7447 -3.7446 -3.5979 -3.5979 12.0080 12.0080 12.3432 12.3432 14.0959 14.0959 14.4102 14.4102 15.6413 15.6413 16.4936 16.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.1249-0.2972 ( 1411 PWs) bands (ev): -22.7987 -22.7987 -22.3182 -22.3182 -5.9445 -5.9445 -5.1204 -5.1204 -4.8902 -4.8902 -3.9919 -3.9919 -3.7101 -3.7101 -3.4752 -3.4752 10.9099 10.9099 11.8296 11.8296 13.9261 13.9261 14.5603 14.5603 14.6971 14.6971 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.1249-0.1189 ( 1409 PWs) bands (ev): -22.9074 -22.9074 -22.2054 -22.2054 -6.1150 -6.1150 -5.3105 -5.3105 -4.6750 -4.6750 -3.8902 -3.8902 -3.5447 -3.5447 -3.3230 -3.3230 9.9926 9.9926 11.0672 11.0672 14.0450 14.0450 14.3153 14.3153 15.0718 15.0718 16.3324 16.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.2921 0.1189 ( 1403 PWs) bands (ev): -22.8136 -22.8136 -22.1519 -22.1519 -6.0600 -6.0600 -5.3025 -5.3025 -4.9528 -4.9528 -4.3767 -4.3767 -3.7823 -3.7823 -3.3172 -3.3172 10.8202 10.8202 11.4944 11.4944 13.9070 13.9070 14.2069 14.2069 14.7873 14.7873 16.3668 16.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.2921 0.2972 ( 1406 PWs) bands (ev): -22.7113 -22.7113 -22.2587 -22.2587 -5.9036 -5.9036 -5.3032 -5.3032 -4.9026 -4.9026 -4.3624 -4.3624 -3.9710 -3.9710 -3.5692 -3.5692 11.5301 11.5301 11.9605 11.9605 14.0968 14.0968 14.1259 14.1259 15.4483 15.4483 16.9372 16.9372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.2921 0.4755 ( 1412 PWs) bands (ev): -22.5479 -22.5479 -22.4256 -22.4256 -5.6687 -5.6686 -5.4590 -5.4590 -4.7442 -4.7442 -4.3661 -4.3661 -4.1038 -4.1037 -3.8463 -3.8463 12.3295 12.3295 12.3919 12.3919 14.1093 14.1093 14.3484 14.3484 16.1080 16.1080 16.6689 16.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.2921-0.4161 ( 1412 PWs) bands (ev): -22.6068 -22.6068 -22.3660 -22.3660 -5.7481 -5.7481 -5.3942 -5.3942 -4.7967 -4.7967 -4.3494 -4.3494 -4.0912 -4.0912 -3.7687 -3.7687 12.1199 12.1199 12.2823 12.2823 14.0677 14.0677 14.3820 14.3820 15.8210 15.8210 16.8758 16.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.2921-0.2378 ( 1406 PWs) bands (ev): -22.7539 -22.7539 -22.2145 -22.2145 -5.9685 -5.9685 -5.2888 -5.2888 -4.9335 -4.9335 -4.3718 -4.3718 -3.8976 -3.8976 -3.4708 -3.4708 11.2444 11.2444 11.7871 11.7871 13.9494 13.9494 14.1630 14.1630 15.2817 15.2817 16.7488 16.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.2921-0.0594 ( 1403 PWs) bands (ev): -22.8291 -22.8291 -22.1357 -22.1357 -6.0836 -6.0836 -5.3124 -5.3124 -4.9535 -4.9535 -4.3756 -4.3756 -3.7507 -3.7507 -3.2744 -3.2744 10.7071 10.7071 11.4080 11.4080 14.0282 14.0282 14.2127 14.2127 14.4969 14.4969 16.2858 16.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.4593 0.1783 ( 1410 PWs) bands (ev): -22.6607 -22.6607 -22.1340 -22.1340 -6.0262 -6.0261 -5.6644 -5.6644 -5.0462 -5.0462 -4.7697 -4.7697 -3.9245 -3.9245 -3.3735 -3.3735 11.7716 11.7716 11.9506 11.9506 13.2510 13.2510 13.6498 13.6498 15.3979 15.3979 16.6825 16.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.4593 0.3566 ( 1406 PWs) bands (ev): -22.5527 -22.5527 -22.2463 -22.2463 -5.9666 -5.9665 -5.7196 -5.7196 -4.9441 -4.9441 -4.5008 -4.5007 -4.1806 -4.1806 -3.6359 -3.6359 11.9415 11.9415 12.0954 12.0954 13.3909 13.3909 14.3042 14.3042 15.8671 15.8671 16.7481 16.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.6265 0.2378 ( 1415 PWs) bands (ev): -22.5269 -22.5269 -22.1532 -22.1532 -6.1474 -6.1474 -5.9768 -5.9767 -5.1537 -5.1537 -4.7323 -4.7323 -3.9819 -3.9819 -3.4265 -3.4265 11.7019 11.7019 11.8084 11.8084 13.5254 13.5254 14.8158 14.8158 15.7291 15.7291 16.0199 16.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.6265 0.4161 ( 1417 PWs) bands (ev): -22.4440 -22.4440 -22.2400 -22.2400 -6.1803 -6.1802 -5.9752 -5.9752 -5.0084 -5.0084 -4.4841 -4.4841 -4.1766 -4.1766 -3.6497 -3.6497 11.7278 11.7278 12.0939 12.0939 12.9673 12.9673 14.2150 14.2150 16.0980 16.0980 17.3964 17.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.6265 0.5944 ( 1418 PWs) bands (ev): -22.4191 -22.4191 -22.2656 -22.2656 -6.1832 -6.1832 -5.9800 -5.9800 -4.9431 -4.9431 -4.5230 -4.5230 -4.1276 -4.1276 -3.7277 -3.7277 11.8294 11.8294 12.1249 12.1249 12.9324 12.9324 13.8153 13.8153 16.3856 16.3856 17.6295 17.6296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.6265-0.2972 ( 1415 PWs) bands (ev): -22.5016 -22.5016 -22.1800 -22.1800 -6.1621 -6.1620 -5.9724 -5.9724 -5.1233 -5.1233 -4.6167 -4.6167 -4.0746 -4.0746 -3.4901 -3.4901 11.6597 11.6597 11.8675 11.8675 13.3673 13.3673 14.9024 14.9024 15.7580 15.7580 16.1977 16.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.6265-0.1189 ( 1413 PWs) bands (ev): -22.5633 -22.5633 -22.1144 -22.1144 -6.1248 -6.1248 -5.9792 -5.9792 -5.1657 -5.1657 -4.9387 -4.9386 -3.8330 -3.8330 -3.3421 -3.3421 11.8517 11.8517 11.8795 11.8795 13.5248 13.5248 14.1825 14.1825 15.4810 15.4810 16.2841 16.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.6265 0.0594 ( 1411 PWs) bands (ev): -22.5728 -22.5728 -22.1041 -22.1041 -6.1219 -6.1219 -5.9739 -5.9739 -5.1569 -5.1569 -5.0073 -5.0072 -3.7917 -3.7917 -3.3215 -3.3215 11.9187 11.9187 11.9535 11.9535 13.4663 13.4663 13.9099 13.9099 15.4010 15.4010 16.5264 16.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.7937 0.2972 ( 1423 PWs) bands (ev): -22.4844 -22.4844 -22.1958 -22.1958 -6.1628 -6.1628 -5.9937 -5.9937 -5.1822 -5.1822 -4.5990 -4.5990 -4.0701 -4.0701 -3.4514 -3.4514 11.6808 11.6808 11.9200 11.9200 13.4511 13.4511 15.2703 15.2703 15.8779 15.8779 16.6318 16.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.7937 0.4755 ( 1414 PWs) bands (ev): -22.4696 -22.4696 -22.2141 -22.2141 -6.1755 -6.1754 -5.9681 -5.9680 -5.0057 -5.0057 -4.5804 -4.5804 -4.1068 -4.1068 -3.6218 -3.6218 11.6976 11.6976 11.9666 11.9666 13.1261 13.1261 14.3349 14.3349 15.8141 15.8141 17.0731 17.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2823 0.2823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.7937 0.6538 ( 1410 PWs) bands (ev): -22.4731 -22.4731 -22.2098 -22.2098 -6.1735 -6.1734 -5.9717 -5.9717 -5.0735 -5.0735 -4.5181 -4.5181 -4.1556 -4.1556 -3.5661 -3.5661 11.6675 11.6675 11.9765 11.9765 13.1499 13.1499 14.6439 14.6439 15.8220 15.8220 16.7866 16.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0639 0.0639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.7937-0.2378 ( 1422 PWs) bands (ev): -22.4906 -22.4906 -22.1881 -22.1881 -6.1597 -6.1597 -6.0042 -6.0042 -5.2068 -5.2068 -4.7130 -4.7130 -3.9648 -3.9648 -3.4111 -3.4111 11.7289 11.7289 11.8959 11.8959 13.6762 13.6762 15.2726 15.2726 16.2053 16.2053 16.4503 16.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.7937-0.0594 ( 1414 PWs) bands (ev): -22.5031 -22.5031 -22.1720 -22.1720 -6.1911 -6.1910 -5.9727 -5.9726 -5.2039 -5.2039 -5.0007 -5.0006 -3.7209 -3.7209 -3.3700 -3.3700 11.8919 11.8919 11.9227 11.9227 14.2773 14.2773 15.3472 15.3472 15.4914 15.4914 16.2312 16.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.7937 0.1189 ( 1413 PWs) bands (ev): -22.5004 -22.5004 -22.1756 -22.1756 -6.1788 -6.1788 -5.9884 -5.9884 -5.2120 -5.2120 -4.9289 -4.9288 -3.7782 -3.7782 -3.3730 -3.3730 11.8500 11.8500 11.9057 11.9057 14.1050 14.1050 15.3642 15.3642 15.7063 15.7063 16.2345 16.2346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.5438-0.1783 ( 1414 PWs) bands (ev): -22.5771 -22.5771 -22.2185 -22.2185 -6.0011 -6.0011 -5.7546 -5.7546 -5.0647 -5.0647 -4.4662 -4.4662 -4.1935 -4.1935 -3.4443 -3.4443 11.9555 11.9555 12.0362 12.0362 13.5315 13.5315 14.6725 14.6725 15.6618 15.6618 16.3450 16.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.5438-0.7133 ( 1415 PWs) bands (ev): -22.5289 -22.5289 -22.2621 -22.2621 -6.0413 -6.0412 -5.8459 -5.8459 -5.0965 -5.0965 -4.6980 -4.6980 -3.9089 -3.9089 -3.3865 -3.3865 12.1754 12.1754 12.2574 12.2574 13.9932 13.9932 14.7652 14.7652 16.3891 16.3891 16.6359 16.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3766-0.1189 ( 1410 PWs) bands (ev): -22.7380 -22.7380 -22.2297 -22.2297 -5.9952 -5.9952 -5.2930 -5.2930 -4.9354 -4.9354 -4.3327 -4.3327 -3.9834 -3.9834 -3.4198 -3.4198 11.3616 11.3616 11.9095 11.9095 13.7528 13.7528 14.6168 14.6168 15.3189 15.3189 16.2751 16.2751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3766 0.0594 ( 1406 PWs) bands (ev): -22.7499 -22.7499 -22.2183 -22.2183 -5.9761 -5.9761 -5.2874 -5.2874 -4.9360 -4.9360 -4.3610 -4.3610 -3.9231 -3.9231 -3.4547 -3.4547 11.2739 11.2739 11.8186 11.8186 13.8522 13.8522 14.3249 14.3249 15.2931 15.2931 16.5615 16.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3766 0.2378 ( 1408 PWs) bands (ev): -22.6925 -22.6925 -22.2733 -22.2733 -6.0339 -6.0339 -5.3860 -5.3860 -4.8813 -4.8813 -4.2889 -4.2888 -4.0725 -4.0725 -3.3691 -3.3691 11.6947 11.6947 12.2210 12.2210 13.7409 13.7409 15.1876 15.1876 15.4216 15.4216 15.9751 15.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3766-0.6538 ( 1417 PWs) bands (ev): -22.5868 -22.5868 -22.3763 -22.3763 -6.0038 -6.0038 -5.6551 -5.6550 -4.7808 -4.7808 -4.3924 -4.3923 -3.8802 -3.8802 -3.4340 -3.4340 12.3927 12.3927 12.7323 12.7323 14.0593 14.0593 14.6847 14.6847 15.9211 15.9211 16.4099 16.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3766-0.4755 ( 1412 PWs) bands (ev): -22.5519 -22.5519 -22.4106 -22.4106 -5.9695 -5.9695 -5.7325 -5.7325 -4.7685 -4.7685 -4.4112 -4.4112 -3.8067 -3.8067 -3.4791 -3.4791 12.5687 12.5687 12.8311 12.8311 14.1417 14.1417 14.5382 14.5382 15.9530 15.9530 16.5561 16.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3766-0.2972 ( 1412 PWs) bands (ev): -22.6608 -22.6608 -22.3041 -22.3041 -6.0390 -6.0390 -5.4695 -5.4695 -4.8398 -4.8398 -4.3184 -4.3184 -4.0359 -4.0359 -3.3713 -3.3713 11.9206 11.9206 12.4061 12.4061 13.8245 13.8245 15.0553 15.0553 15.7180 15.7180 16.1065 16.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2095-0.0594 ( 1401 PWs) bands (ev): -22.8805 -22.8805 -22.2334 -22.2334 -6.0748 -6.0748 -5.2569 -5.2569 -4.7344 -4.7344 -3.9050 -3.9050 -3.5977 -3.5977 -3.3682 -3.3682 10.2307 10.2307 11.2714 11.2714 14.1105 14.1105 14.2410 14.2410 14.8972 14.8972 16.6452 16.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2095 0.1189 ( 1408 PWs) bands (ev): -22.8658 -22.8658 -22.2481 -22.2481 -6.0840 -6.0840 -5.2002 -5.2002 -4.7923 -4.7923 -3.9088 -3.9087 -3.6487 -3.6487 -3.3395 -3.3395 10.3510 10.3510 11.4000 11.4000 14.0249 14.0249 14.3030 14.3030 14.9793 14.9793 16.5090 16.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2095 0.2972 ( 1412 PWs) bands (ev): -22.7687 -22.7687 -22.3449 -22.3449 -6.0655 -6.0655 -5.1971 -5.1971 -4.8359 -4.8359 -3.9685 -3.9685 -3.7602 -3.7602 -3.3425 -3.3425 11.1168 11.1168 12.1701 12.1701 13.7658 13.7658 14.7023 14.7023 14.9978 14.9978 16.9789 16.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2095-0.5944 ( 1411 PWs) bands (ev): -22.6171 -22.6171 -22.4964 -22.4964 -5.8809 -5.8808 -5.6205 -5.6205 -4.5153 -4.5153 -4.1085 -4.1085 -3.7559 -3.7559 -3.4477 -3.4477 12.1377 12.1377 12.5815 12.5815 14.0105 14.0105 14.6771 14.6771 15.2629 15.2629 16.3037 16.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2095-0.4161 ( 1408 PWs) bands (ev): -22.6708 -22.6708 -22.4427 -22.4427 -5.9622 -5.9622 -5.4854 -5.4854 -4.6057 -4.6057 -4.0613 -4.0613 -3.7626 -3.7626 -3.4156 -3.4156 11.8121 11.8121 12.5960 12.5960 13.8524 13.8524 14.6900 14.6900 15.2609 15.2609 16.3699 16.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2095-0.2378 ( 1415 PWs) bands (ev): -22.8090 -22.8090 -22.3047 -22.3047 -6.0863 -6.0863 -5.0935 -5.0935 -4.9192 -4.9191 -3.9368 -3.9368 -3.7390 -3.7389 -3.3226 -3.3226 10.8055 10.8055 11.8724 11.8724 13.8278 13.8278 14.5798 14.5798 14.9856 14.9856 16.7697 16.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.0423 0.1783 ( 1417 PWs) bands (ev): -22.9018 -22.9018 -22.2692 -22.2692 -6.1131 -6.1131 -5.2138 -5.2138 -4.7364 -4.7364 -3.7265 -3.7265 -3.5068 -3.5067 -3.2782 -3.2782 10.0046 10.0046 11.2634 11.2634 13.6206 13.6206 14.2463 14.2463 14.6580 14.6580 18.4861 18.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.0423 0.3566 ( 1416 PWs) bands (ev): -22.7695 -22.7695 -22.4041 -22.4041 -5.9562 -5.9562 -5.1642 -5.1642 -4.8451 -4.8451 -3.9637 -3.9637 -3.5676 -3.5675 -3.3559 -3.3559 11.0502 11.0502 12.1620 12.1620 13.4448 13.4448 14.4095 14.4095 15.1076 15.1076 17.3953 17.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.2499 0.1189 ( 1399 PWs) bands (ev): -22.7941 -22.7941 -22.1720 -22.1720 -6.0454 -6.0454 -5.2880 -5.2880 -4.9563 -4.9563 -4.3673 -4.3673 -3.8421 -3.8421 -3.3403 -3.3403 10.9627 10.9627 11.6123 11.6123 13.7375 13.7375 14.5165 14.5165 14.8841 14.8841 16.1912 16.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.2499 0.2972 ( 1406 PWs) bands (ev): -22.6981 -22.6981 -22.2704 -22.2704 -5.9537 -5.9537 -5.3276 -5.3276 -4.9025 -4.9025 -4.3044 -4.3044 -4.0591 -4.0591 -3.4821 -3.4821 11.6291 11.6291 12.0857 12.0857 13.8486 13.8486 14.6050 14.6050 15.5079 15.5079 16.4618 16.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.2499 0.4755 ( 1413 PWs) bands (ev): -22.5492 -22.5492 -22.4213 -22.4213 -5.7807 -5.7807 -5.5177 -5.5177 -4.7889 -4.7889 -4.3048 -4.3047 -4.0935 -4.0935 -3.6966 -3.6966 12.3628 12.3628 12.5281 12.5281 14.0856 14.0856 14.5168 14.5168 15.9011 15.9011 16.5733 16.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.2499-0.4161 ( 1410 PWs) bands (ev): -22.6013 -22.6013 -22.3687 -22.3687 -5.8408 -5.8407 -5.4512 -5.4511 -4.8193 -4.8193 -4.2805 -4.2804 -4.1245 -4.1245 -3.6316 -3.6316 12.1743 12.1743 12.4131 12.4131 14.0282 14.0282 14.5808 14.5808 15.8045 15.8045 16.4585 16.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.2499-0.2378 ( 1410 PWs) bands (ev): -22.7380 -22.7380 -22.2297 -22.2297 -5.9952 -5.9952 -5.2930 -5.2929 -4.9355 -4.9354 -4.3327 -4.3327 -3.9834 -3.9834 -3.4198 -3.4198 11.3616 11.3616 11.9096 11.9096 13.7528 13.7528 14.6168 14.6168 15.3189 15.3189 16.2752 16.2752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.2499-0.0594 ( 1404 PWs) bands (ev): -22.8087 -22.8087 -22.1570 -22.1570 -6.0564 -6.0564 -5.2980 -5.2980 -4.9542 -4.9542 -4.3745 -4.3745 -3.7980 -3.7980 -3.3227 -3.3227 10.8563 10.8563 11.5248 11.5248 13.8285 13.8285 14.3297 14.3297 14.8045 14.8045 16.2877 16.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.4170 0.1783 ( 1410 PWs) bands (ev): -22.6607 -22.6607 -22.1340 -22.1340 -6.0262 -6.0261 -5.6644 -5.6644 -5.0462 -5.0462 -4.7697 -4.7697 -3.9245 -3.9245 -3.3735 -3.3735 11.7716 11.7716 11.9506 11.9506 13.2510 13.2510 13.6498 13.6498 15.3979 15.3979 16.6825 16.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.4170 0.3566 ( 1406 PWs) bands (ev): -22.5527 -22.5527 -22.2463 -22.2463 -5.9666 -5.9665 -5.7196 -5.7196 -4.9441 -4.9441 -4.5008 -4.5007 -4.1806 -4.1806 -3.6359 -3.6359 11.9415 11.9415 12.0954 12.0954 13.3909 13.3909 14.3042 14.3042 15.8671 15.8671 16.7481 16.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5842 0.2378 ( 1416 PWs) bands (ev): -22.5337 -22.5337 -22.1464 -22.1464 -6.1677 -6.1677 -5.9428 -5.9428 -5.0884 -5.0884 -4.8640 -4.8640 -3.9012 -3.9012 -3.4465 -3.4465 11.7181 11.7181 11.8051 11.8051 13.5883 13.5883 14.5073 14.5073 15.6551 15.6551 16.3687 16.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5842 0.4161 ( 1423 PWs) bands (ev): -22.4292 -22.4292 -22.2563 -22.2563 -6.1644 -6.1644 -5.9961 -5.9961 -4.8925 -4.8925 -4.5004 -4.5003 -4.1632 -4.1632 -3.7604 -3.7604 11.8210 11.8210 12.1537 12.1537 12.8217 12.8217 13.7205 13.7205 16.2254 16.2254 17.6374 17.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5842 0.5944 ( 1422 PWs) bands (ev): -22.3871 -22.3871 -22.2994 -22.2994 -6.1472 -6.1471 -6.0260 -6.0259 -4.8194 -4.8193 -4.4317 -4.4316 -4.1984 -4.1984 -3.8670 -3.8670 11.9911 11.9911 12.4089 12.4089 12.5421 12.5421 13.2425 13.2425 16.6757 16.6757 17.4707 17.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5842-0.2972 ( 1412 PWs) bands (ev): -22.5035 -22.5035 -22.1786 -22.1786 -6.1774 -6.1773 -5.9480 -5.9480 -5.0389 -5.0389 -4.7443 -4.7443 -3.9866 -3.9866 -3.5397 -3.5397 11.6831 11.6831 11.8354 11.8354 13.4138 13.4138 14.5825 14.5825 15.5262 15.5262 16.8278 16.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5842-0.1189 ( 1411 PWs) bands (ev): -22.5760 -22.5760 -22.1007 -22.1007 -6.1217 -6.1216 -5.9710 -5.9710 -5.1503 -5.1503 -5.0345 -5.0345 -3.7776 -3.7776 -3.3147 -3.3147 11.9558 11.9558 11.9770 11.9770 13.4437 13.4437 13.8041 13.8041 15.3572 15.3572 16.8614 16.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5842 0.0594 ( 1409 PWs) bands (ev): -22.5869 -22.5869 -22.0887 -22.0887 -6.0940 -6.0940 -5.9940 -5.9940 -5.1768 -5.1768 -5.0673 -5.0673 -3.7453 -3.7453 -3.2804 -3.2804 12.1005 12.1005 12.1265 12.1265 13.2384 13.2384 13.5109 13.5109 15.1735 15.1735 17.1864 17.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.7514 0.2972 ( 1418 PWs) bands (ev): -22.4664 -22.4664 -22.2139 -22.2139 -6.2102 -6.2102 -5.9426 -5.9426 -5.1065 -5.1065 -4.7797 -4.7797 -3.9091 -3.9091 -3.5242 -3.5242 11.7617 11.7617 11.8967 11.8967 13.6373 13.6373 14.8147 14.8147 15.8537 15.8537 16.9327 16.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.7514 0.4755 ( 1420 PWs) bands (ev): -22.3973 -22.3973 -22.2887 -22.2887 -6.1598 -6.1598 -6.0105 -6.0104 -4.8583 -4.8583 -4.4448 -4.4448 -4.1921 -4.1921 -3.8227 -3.8227 11.9281 11.9281 12.3056 12.3056 12.6610 12.6610 13.4210 13.4210 16.5919 16.5919 17.5239 17.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.7514 0.6538 ( 1418 PWs) bands (ev): -22.4191 -22.4191 -22.2656 -22.2656 -6.1832 -6.1832 -5.9800 -5.9800 -4.9430 -4.9430 -4.5231 -4.5231 -4.1275 -4.1275 -3.7277 -3.7277 11.8294 11.8294 12.1249 12.1249 12.9324 12.9324 13.8153 13.8153 16.3856 16.3856 17.6295 17.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.7514-0.2378 ( 1416 PWs) bands (ev): -22.4866 -22.4866 -22.1910 -22.1910 -6.2063 -6.2062 -5.9500 -5.9500 -5.1607 -5.1607 -4.9033 -4.9033 -3.8064 -3.8064 -3.4388 -3.4388 11.8080 11.8080 11.8800 11.8800 13.9935 13.9935 15.2588 15.2588 15.6244 15.6244 16.4551 16.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.7514-0.0594 ( 1418 PWs) bands (ev): -22.5228 -22.5228 -22.1491 -22.1491 -6.1431 -6.1431 -6.0312 -6.0311 -5.2889 -5.2889 -5.0807 -5.0807 -3.6177 -3.6177 -3.2892 -3.2892 12.0584 12.0584 12.0969 12.0969 14.4346 14.4346 14.9223 14.9223 15.2353 15.2353 16.4160 16.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.7514 0.1189 ( 1415 PWs) bands (ev): -22.5153 -22.5153 -22.1578 -22.1578 -6.1679 -6.1679 -6.0027 -6.0027 -5.2488 -5.2488 -5.0579 -5.0579 -3.6571 -3.6571 -3.3197 -3.3197 11.9814 11.9814 12.0122 12.0122 14.4175 14.4175 15.1420 15.1420 15.3497 15.3497 16.2362 16.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.9186 0.3566 ( 1418 PWs) bands (ev): -22.5091 -22.5091 -22.2870 -22.2870 -6.0099 -6.0099 -5.7531 -5.7531 -5.0333 -5.0333 -4.5584 -4.5584 -4.0719 -4.0719 -3.5610 -3.5610 12.0683 12.0683 12.2713 12.2713 13.6294 13.6294 14.5249 14.5249 16.2316 16.2316 16.7636 16.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.9186-0.1783 ( 1421 PWs) bands (ev): -22.5150 -22.5150 -22.2719 -22.2719 -6.0802 -6.0802 -5.9008 -5.9008 -5.1444 -5.1444 -4.8292 -4.8292 -3.6868 -3.6868 -3.3508 -3.3508 12.3482 12.3482 12.3975 12.3975 14.4454 14.4454 14.7825 14.7825 16.4485 16.4485 16.8205 16.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.4189-0.1189 ( 1410 PWs) bands (ev): -22.6520 -22.6520 -22.3173 -22.3173 -5.9013 -5.9013 -5.3832 -5.3832 -4.8604 -4.8604 -4.2782 -4.2782 -4.1164 -4.1164 -3.5551 -3.5551 11.9125 11.9125 12.2587 12.2587 13.9526 13.9526 14.5984 14.5984 15.6597 15.6597 16.5057 16.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.4189 0.0594 ( 1411 PWs) bands (ev): -22.6593 -22.6593 -22.3116 -22.3116 -5.8494 -5.8494 -5.3471 -5.3471 -4.8605 -4.8605 -4.3246 -4.3246 -4.0728 -4.0728 -3.6349 -3.6348 11.8536 11.8536 12.1641 12.1641 14.0201 14.0201 14.3903 14.3903 15.6219 15.6219 16.7678 16.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.4189 0.2378 ( 1412 PWs) bands (ev): -22.6247 -22.6247 -22.3391 -22.3391 -6.0290 -6.0290 -5.5629 -5.5629 -4.8045 -4.8045 -4.3599 -4.3598 -3.9633 -3.9633 -3.3942 -3.3942 12.1628 12.1628 12.5835 12.5835 13.9427 13.9427 14.8682 14.8682 15.8625 15.8625 16.3138 16.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.4189-0.6538 ( 1417 PWs) bands (ev): -22.5685 -22.5685 -22.3866 -22.3866 -6.1270 -6.1270 -5.8860 -5.8860 -4.7784 -4.7783 -4.4307 -4.4306 -3.6219 -3.6219 -3.3014 -3.3014 12.7713 12.7713 13.1466 13.1466 14.1575 14.1575 14.3832 14.3832 16.1628 16.1628 16.5440 16.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.4189-0.4755 ( 1419 PWs) bands (ev): -22.5543 -22.5543 -22.3992 -22.3992 -6.1231 -6.1231 -5.9596 -5.9596 -4.7876 -4.7875 -4.4273 -4.4273 -3.5409 -3.5409 -3.3128 -3.3128 12.9569 12.9569 13.2381 13.2381 14.2221 14.2221 14.2457 14.2457 16.1292 16.1292 16.5380 16.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.4189-0.2972 ( 1411 PWs) bands (ev): -22.6065 -22.6065 -22.3541 -22.3541 -6.0800 -6.0800 -5.6773 -5.6773 -4.7792 -4.7792 -4.4056 -4.4056 -3.8439 -3.8439 -3.3393 -3.3393 12.3473 12.3473 12.7846 12.7846 13.9944 13.9944 14.7574 14.7574 16.1631 16.1631 16.3537 16.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2517-0.0594 ( 1411 PWs) bands (ev): -22.7987 -22.7987 -22.3182 -22.3182 -5.9445 -5.9445 -5.1204 -5.1204 -4.8902 -4.8902 -3.9919 -3.9919 -3.7102 -3.7102 -3.4752 -3.4751 10.9098 10.9098 11.8295 11.8295 13.9261 13.9261 14.5603 14.5603 14.6971 14.6971 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2517 0.1189 ( 1409 PWs) bands (ev): -22.7873 -22.7873 -22.3283 -22.3283 -6.0002 -6.0002 -5.1028 -5.1028 -4.9139 -4.9139 -3.9769 -3.9769 -3.7436 -3.7436 -3.4096 -3.4096 10.9877 10.9877 11.9596 11.9596 13.8508 13.8508 14.6211 14.6211 14.8315 14.8315 17.1711 17.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2517 0.2972 ( 1408 PWs) bands (ev): -22.7131 -22.7131 -22.3956 -22.3956 -6.1624 -6.1624 -5.5095 -5.5095 -4.5897 -4.5897 -3.9912 -3.9912 -3.7185 -3.7185 -3.2574 -3.2574 11.5176 11.5176 12.7742 12.7742 13.6045 13.6045 14.8305 14.8305 15.2630 15.2630 16.3786 16.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2517-0.5944 ( 1415 PWs) bands (ev): -22.6035 -22.6035 -22.4996 -22.4996 -6.1261 -6.1261 -5.9345 -5.9345 -4.3486 -4.3486 -4.0326 -4.0326 -3.5701 -3.5701 -3.2865 -3.2865 12.3633 12.3633 12.9225 12.9225 14.0521 14.0521 14.6716 14.6716 15.2997 15.2997 16.0586 16.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2517-0.4161 ( 1411 PWs) bands (ev): -22.6406 -22.6406 -22.4638 -22.4638 -6.1652 -6.1652 -5.8129 -5.8129 -4.3990 -4.3990 -4.0236 -4.0236 -3.6189 -3.6189 -3.2627 -3.2627 12.0654 12.0654 13.0957 13.0957 13.7672 13.7672 14.7627 14.7627 15.2971 15.2971 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7859 0.7859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2517-0.2378 ( 1412 PWs) bands (ev): -22.7437 -22.7437 -22.3676 -22.3676 -6.1231 -6.1231 -5.3469 -5.3469 -4.7137 -4.7136 -3.9749 -3.9749 -3.7503 -3.7503 -3.2892 -3.2892 11.2948 11.2948 12.4498 12.4498 13.6823 13.6823 14.7827 14.7827 15.1519 15.1519 16.6721 16.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.0845 0.1783 ( 1413 PWs) bands (ev): -22.8434 -22.8434 -22.3275 -22.3275 -6.1194 -6.1194 -5.0287 -5.0287 -4.9539 -4.9539 -3.7869 -3.7869 -3.5700 -3.5700 -3.2494 -3.2494 10.4698 10.4698 11.7768 11.7768 13.4580 13.4580 14.4782 14.4782 14.7344 14.7344 18.0322 18.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.0845 0.3566 ( 1412 PWs) bands (ev): -22.7326 -22.7326 -22.4343 -22.4343 -6.1484 -6.1484 -5.5051 -5.5051 -4.5506 -4.5506 -3.8666 -3.8665 -3.5688 -3.5688 -3.2290 -3.2290 11.2652 11.2652 12.6683 12.6683 13.3317 13.3317 14.5288 14.5288 15.3780 15.3780 16.5226 16.5226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.0827 0.0594 ( 1401 PWs) bands (ev): -22.8805 -22.8805 -22.2334 -22.2334 -6.0748 -6.0748 -5.2569 -5.2569 -4.7344 -4.7344 -3.9050 -3.9050 -3.5977 -3.5977 -3.3682 -3.3682 10.2307 10.2307 11.2714 11.2714 14.1105 14.1105 14.2410 14.2410 14.8972 14.8972 16.6452 16.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.0827 0.2378 ( 1415 PWs) bands (ev): -22.8090 -22.8090 -22.3047 -22.3047 -6.0863 -6.0863 -5.0935 -5.0935 -4.9192 -4.9191 -3.9368 -3.9368 -3.7390 -3.7389 -3.3226 -3.3226 10.8055 10.8055 11.8724 11.8724 13.8278 13.8278 14.5797 14.5797 14.9856 14.9856 16.7697 16.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.0827 0.4161 ( 1408 PWs) bands (ev): -22.6708 -22.6708 -22.4427 -22.4427 -5.9622 -5.9622 -5.4854 -5.4854 -4.6057 -4.6057 -4.0613 -4.0613 -3.7626 -3.7626 -3.4156 -3.4156 11.8121 11.8121 12.5960 12.5960 13.8524 13.8524 14.6900 14.6900 15.2609 15.2609 16.3699 16.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.0827-0.4755 ( 1411 PWs) bands (ev): -22.6171 -22.6171 -22.4964 -22.4964 -5.8809 -5.8808 -5.6205 -5.6205 -4.5153 -4.5153 -4.1085 -4.1085 -3.7559 -3.7559 -3.4477 -3.4477 12.1377 12.1377 12.5815 12.5815 14.0105 14.0105 14.6771 14.6771 15.2629 15.2629 16.3038 16.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.0827-0.2972 ( 1412 PWs) bands (ev): -22.7687 -22.7687 -22.3449 -22.3449 -6.0655 -6.0655 -5.1971 -5.1971 -4.8359 -4.8359 -3.9685 -3.9685 -3.7602 -3.7602 -3.3425 -3.3425 11.1168 11.1168 12.1701 12.1701 13.7658 13.7658 14.7023 14.7023 14.9977 14.9978 16.9789 16.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.0827-0.1189 ( 1408 PWs) bands (ev): -22.8658 -22.8658 -22.2481 -22.2481 -6.0840 -6.0840 -5.2002 -5.2002 -4.7923 -4.7923 -3.9088 -3.9087 -3.6487 -3.6487 -3.3395 -3.3395 10.3510 10.3510 11.4000 11.4000 14.0249 14.0249 14.3030 14.3030 14.9793 14.9793 16.5090 16.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3748 0.1783 ( 1415 PWs) bands (ev): -22.6313 -22.6313 -22.1637 -22.1637 -6.0121 -6.0121 -5.7136 -5.7136 -5.0658 -5.0658 -4.6206 -4.6206 -4.0552 -4.0552 -3.3847 -3.3847 11.8273 11.8273 11.9533 11.9533 13.2972 13.2972 14.3109 14.3109 15.3136 15.3136 16.4191 16.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3748 0.3566 ( 1416 PWs) bands (ev): -22.5436 -22.5436 -22.2522 -22.2522 -6.0036 -6.0036 -5.7582 -5.7582 -5.0526 -5.0526 -4.4876 -4.4876 -4.1605 -4.1605 -3.4968 -3.4968 11.9994 11.9994 12.1648 12.1648 13.5943 13.5943 14.6280 14.6280 16.1960 16.1960 16.2311 16.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5420 0.2378 ( 1415 PWs) bands (ev): -22.5269 -22.5269 -22.1532 -22.1532 -6.1474 -6.1474 -5.9768 -5.9767 -5.1537 -5.1537 -4.7323 -4.7323 -3.9819 -3.9819 -3.4265 -3.4265 11.7019 11.7019 11.8084 11.8084 13.5254 13.5254 14.8158 14.8158 15.7291 15.7291 16.0199 16.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5420 0.4161 ( 1417 PWs) bands (ev): -22.4440 -22.4440 -22.2400 -22.2400 -6.1803 -6.1802 -5.9752 -5.9752 -5.0084 -5.0084 -4.4841 -4.4840 -4.1766 -4.1766 -3.6497 -3.6497 11.7278 11.7278 12.0940 12.0940 12.9673 12.9673 14.2150 14.2150 16.0980 16.0980 17.3965 17.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5420 0.5944 ( 1418 PWs) bands (ev): -22.4191 -22.4191 -22.2656 -22.2656 -6.1832 -6.1832 -5.9800 -5.9800 -4.9431 -4.9431 -4.5230 -4.5230 -4.1276 -4.1276 -3.7277 -3.7277 11.8294 11.8294 12.1249 12.1249 12.9324 12.9324 13.8153 13.8153 16.3856 16.3856 17.6296 17.6296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5420-0.2972 ( 1415 PWs) bands (ev): -22.5016 -22.5016 -22.1800 -22.1800 -6.1621 -6.1620 -5.9724 -5.9724 -5.1233 -5.1233 -4.6167 -4.6167 -4.0746 -4.0746 -3.4901 -3.4901 11.6597 11.6597 11.8675 11.8675 13.3673 13.3673 14.9024 14.9024 15.7580 15.7580 16.1977 16.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5420-0.1189 ( 1413 PWs) bands (ev): -22.5633 -22.5633 -22.1144 -22.1144 -6.1248 -6.1248 -5.9792 -5.9792 -5.1657 -5.1657 -4.9387 -4.9386 -3.8330 -3.8330 -3.3421 -3.3421 11.8517 11.8517 11.8795 11.8795 13.5248 13.5248 14.1825 14.1825 15.4810 15.4810 16.2841 16.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5420 0.0594 ( 1411 PWs) bands (ev): -22.5728 -22.5728 -22.1041 -22.1041 -6.1219 -6.1219 -5.9739 -5.9739 -5.1569 -5.1569 -5.0073 -5.0072 -3.7917 -3.7917 -3.3215 -3.3215 11.9188 11.9188 11.9535 11.9535 13.4663 13.4663 13.9098 13.9098 15.4010 15.4010 16.5264 16.5264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7092 0.2972 ( 1418 PWs) bands (ev): -22.4664 -22.4664 -22.2139 -22.2139 -6.2102 -6.2102 -5.9426 -5.9426 -5.1065 -5.1065 -4.7797 -4.7797 -3.9091 -3.9091 -3.5242 -3.5242 11.7617 11.7617 11.8967 11.8967 13.6373 13.6373 14.8147 14.8147 15.8537 15.8537 16.9327 16.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7092 0.4755 ( 1420 PWs) bands (ev): -22.3973 -22.3973 -22.2887 -22.2887 -6.1598 -6.1598 -6.0105 -6.0104 -4.8583 -4.8583 -4.4448 -4.4448 -4.1921 -4.1921 -3.8227 -3.8227 11.9282 11.9282 12.3056 12.3056 12.6610 12.6610 13.4210 13.4210 16.5919 16.5919 17.5239 17.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7092 0.6538 ( 1418 PWs) bands (ev): -22.4191 -22.4191 -22.2656 -22.2656 -6.1832 -6.1832 -5.9800 -5.9800 -4.9430 -4.9430 -4.5231 -4.5231 -4.1275 -4.1275 -3.7277 -3.7277 11.8294 11.8294 12.1249 12.1249 12.9324 12.9324 13.8153 13.8153 16.3856 16.3856 17.6295 17.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7092-0.2378 ( 1416 PWs) bands (ev): -22.4866 -22.4866 -22.1910 -22.1910 -6.2063 -6.2062 -5.9500 -5.9500 -5.1607 -5.1607 -4.9033 -4.9033 -3.8064 -3.8064 -3.4388 -3.4388 11.8080 11.8080 11.8800 11.8800 13.9935 13.9935 15.2588 15.2588 15.6244 15.6244 16.4551 16.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7092-0.0594 ( 1418 PWs) bands (ev): -22.5228 -22.5228 -22.1491 -22.1491 -6.1431 -6.1431 -6.0312 -6.0311 -5.2889 -5.2889 -5.0807 -5.0807 -3.6177 -3.6177 -3.2892 -3.2892 12.0584 12.0584 12.0969 12.0969 14.4346 14.4346 14.9223 14.9223 15.2353 15.2353 16.4160 16.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7092 0.1189 ( 1415 PWs) bands (ev): -22.5153 -22.5153 -22.1578 -22.1578 -6.1679 -6.1679 -6.0027 -6.0027 -5.2488 -5.2488 -5.0579 -5.0579 -3.6571 -3.6571 -3.3197 -3.3197 11.9814 11.9814 12.0122 12.0122 14.4175 14.4175 15.1420 15.1420 15.3497 15.3497 16.2362 16.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.8763 0.3566 ( 1419 PWs) bands (ev): -22.4653 -22.4653 -22.3310 -22.3310 -6.0182 -6.0182 -5.7431 -5.7431 -5.0025 -5.0025 -4.6477 -4.6477 -3.9428 -3.9428 -3.6581 -3.6581 12.2142 12.2142 12.2894 12.2894 13.7891 13.7891 14.2102 14.2102 16.5489 16.5489 17.2476 17.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.8763-0.1783 ( 1417 PWs) bands (ev): -22.5091 -22.5091 -22.2761 -22.2761 -6.1029 -6.1029 -5.9070 -5.9070 -5.1850 -5.1849 -4.8566 -4.8566 -3.5855 -3.5855 -3.3613 -3.3612 12.4029 12.4029 12.4832 12.4832 14.7150 14.7150 14.8204 14.8204 16.2842 16.2842 16.6364 16.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0435 0.4161 ( 1413 PWs) bands (ev): -22.5492 -22.5492 -22.4213 -22.4213 -5.7808 -5.7807 -5.5177 -5.5177 -4.7889 -4.7889 -4.3049 -4.3048 -4.0934 -4.0934 -3.6966 -3.6965 12.3627 12.3627 12.5280 12.5280 14.0856 14.0856 14.5168 14.5168 15.9012 15.9012 16.5732 16.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0435 0.5944 ( 1414 PWs) bands (ev): -22.5483 -22.5483 -22.4245 -22.4245 -5.7022 -5.7022 -5.4689 -5.4688 -4.7664 -4.7664 -4.3230 -4.3230 -4.1288 -4.1288 -3.7972 -3.7972 12.3310 12.3310 12.4325 12.4325 14.0951 14.0951 14.4048 14.4048 16.0403 16.0403 16.6023 16.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0435 0.7727 ( 1412 PWs) bands (ev): -22.5519 -22.5519 -22.4106 -22.4106 -5.9695 -5.9695 -5.7325 -5.7325 -4.7686 -4.7685 -4.4113 -4.4112 -3.8067 -3.8067 -3.4791 -3.4791 12.5686 12.5686 12.8310 12.8310 14.1418 14.1418 14.5382 14.5382 15.9531 15.9531 16.5561 16.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0435-0.1189 ( 1419 PWs) bands (ev): -22.5551 -22.5551 -22.3948 -22.3948 -6.1730 -6.1730 -6.0428 -6.0428 -4.8116 -4.8116 -4.4117 -4.4116 -3.4436 -3.4436 -3.2623 -3.2623 13.1917 13.1917 13.4413 13.4413 14.0927 14.0927 14.2401 14.2401 15.8651 15.8651 16.7565 16.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0435 0.0594 ( 1429 PWs) bands (ev): -22.5556 -22.5556 -22.3920 -22.3920 -6.2023 -6.2023 -6.0963 -6.0963 -4.8298 -4.8298 -4.3982 -4.3981 -3.3793 -3.3793 -3.2350 -3.2350 13.4149 13.4149 13.5902 13.5902 13.9829 13.9829 14.2135 14.2135 15.6604 15.6604 16.8527 16.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0435 0.2378 ( 1417 PWs) bands (ev): -22.5532 -22.5532 -22.4046 -22.4046 -6.0540 -6.0540 -5.8530 -5.8530 -4.7690 -4.7690 -4.4325 -4.4324 -3.6643 -3.6643 -3.3863 -3.3863 12.7434 12.7434 13.0269 13.0269 14.1892 14.1892 14.4007 14.4007 16.1889 16.1889 16.4367 16.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2940-0.0594 ( 1412 PWs) bands (ev): -22.6877 -22.6877 -22.4318 -22.4318 -5.7508 -5.7508 -5.2319 -5.2319 -4.7990 -4.7990 -4.2043 -4.2043 -3.7463 -3.7463 -3.5679 -3.5679 11.6821 11.6821 12.2950 12.2950 13.9688 13.9688 14.4363 14.4363 15.3233 15.3233 16.8224 16.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2940 0.1189 ( 1412 PWs) bands (ev): -22.6813 -22.6813 -22.4359 -22.4359 -5.8471 -5.8471 -5.3351 -5.3350 -4.7184 -4.7184 -4.1293 -4.1293 -3.7696 -3.7696 -3.4977 -3.4977 11.7309 11.7309 12.4106 12.4106 13.9108 13.9108 14.5568 14.5568 15.2981 15.2981 16.5864 16.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2940 0.2972 ( 1411 PWs) bands (ev): -22.6406 -22.6406 -22.4638 -22.4638 -6.1652 -6.1652 -5.8129 -5.8129 -4.3990 -4.3990 -4.0236 -4.0236 -3.6189 -3.6189 -3.2627 -3.2627 12.0654 12.0654 13.0956 13.0956 13.7673 13.7673 14.7627 14.7627 15.2971 15.2971 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7873 0.7873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2940-0.5944 ( 1417 PWs) bands (ev): -22.5901 -22.5901 -22.5038 -22.5038 -6.2787 -6.2787 -6.1715 -6.1715 -4.2749 -4.2749 -4.0166 -4.0166 -3.3514 -3.3514 -3.1786 -3.1786 12.6222 12.6222 13.0345 13.0345 14.3642 14.3642 14.6531 14.6531 15.4942 15.4942 15.7701 15.7701 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2940-0.4161 ( 1416 PWs) bands (ev): -22.6049 -22.6049 -22.4915 -22.4915 -6.2710 -6.2710 -6.0804 -6.0804 -4.2937 -4.2937 -4.0206 -4.0206 -3.4249 -3.4249 -3.1835 -3.1835 12.4195 12.4195 13.1990 13.1990 14.0902 14.0902 14.6675 14.6675 15.4372 15.4372 15.9299 15.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2940-0.2378 ( 1410 PWs) bands (ev): -22.6570 -22.6570 -22.4521 -22.4521 -6.0725 -6.0725 -5.6512 -5.6512 -4.4927 -4.4927 -4.0295 -4.0295 -3.7078 -3.7078 -3.3338 -3.3338 11.9243 11.9243 12.8367 12.8367 13.8005 13.8005 14.7739 14.7739 15.2460 15.2460 16.2168 16.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1268 0.1783 ( 1410 PWs) bands (ev): -22.7538 -22.7538 -22.4168 -22.4168 -6.0563 -6.0563 -5.3248 -5.3248 -4.7038 -4.7038 -3.9063 -3.9063 -3.5769 -3.5769 -3.2914 -3.2914 11.1393 11.1393 12.3796 12.3796 13.3979 13.3979 14.4602 14.4602 15.2299 15.2299 16.9438 16.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1268 0.3566 ( 1419 PWs) bands (ev): -22.6772 -22.6772 -22.4822 -22.4822 -6.2650 -6.2650 -5.8506 -5.8506 -4.2802 -4.2802 -3.8530 -3.8530 -3.4876 -3.4876 -3.1524 -3.1524 11.6224 11.6224 12.9707 12.9707 13.5620 13.5620 14.6852 14.6852 15.6553 15.6553 15.8444 15.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0404 0.0594 ( 1411 PWs) bands (ev): -22.7987 -22.7987 -22.3182 -22.3182 -5.9445 -5.9445 -5.1204 -5.1204 -4.8902 -4.8902 -3.9919 -3.9919 -3.7102 -3.7102 -3.4752 -3.4751 10.9098 10.9098 11.8295 11.8295 13.9261 13.9262 14.5603 14.5603 14.6971 14.6971 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0404 0.2378 ( 1412 PWs) bands (ev): -22.7437 -22.7437 -22.3676 -22.3676 -6.1231 -6.1231 -5.3469 -5.3469 -4.7137 -4.7136 -3.9749 -3.9749 -3.7503 -3.7503 -3.2892 -3.2892 11.2948 11.2948 12.4498 12.4498 13.6823 13.6823 14.7827 14.7827 15.1519 15.1519 16.6721 16.6722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0404 0.4161 ( 1411 PWs) bands (ev): -22.6406 -22.6406 -22.4638 -22.4638 -6.1652 -6.1652 -5.8129 -5.8129 -4.3990 -4.3990 -4.0236 -4.0236 -3.6189 -3.6189 -3.2627 -3.2627 12.0654 12.0654 13.0957 13.0957 13.7672 13.7672 14.7627 14.7627 15.2971 15.2971 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7859 0.7859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0404-0.4755 ( 1415 PWs) bands (ev): -22.6035 -22.6035 -22.4996 -22.4996 -6.1261 -6.1261 -5.9345 -5.9345 -4.3486 -4.3486 -4.0326 -4.0326 -3.5701 -3.5701 -3.2865 -3.2865 12.3633 12.3633 12.9225 12.9225 14.0521 14.0521 14.6716 14.6716 15.2997 15.2997 16.0586 16.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0404-0.2972 ( 1408 PWs) bands (ev): -22.7131 -22.7131 -22.3956 -22.3956 -6.1624 -6.1624 -5.5095 -5.5095 -4.5897 -4.5897 -3.9912 -3.9912 -3.7185 -3.7185 -3.2574 -3.2574 11.5176 11.5176 12.7742 12.7742 13.6045 13.6045 14.8305 14.8305 15.2630 15.2630 16.3786 16.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0404-0.1189 ( 1409 PWs) bands (ev): -22.7873 -22.7873 -22.3283 -22.3283 -6.0002 -6.0002 -5.1028 -5.1028 -4.9139 -4.9139 -3.9769 -3.9769 -3.7436 -3.7436 -3.4096 -3.4096 10.9877 10.9877 11.9596 11.9596 13.8508 13.8508 14.6211 14.6211 14.8315 14.8315 17.1711 17.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2076 0.1189 ( 1410 PWs) bands (ev): -22.7380 -22.7380 -22.2297 -22.2297 -5.9952 -5.9952 -5.2930 -5.2930 -4.9354 -4.9354 -4.3327 -4.3327 -3.9834 -3.9834 -3.4198 -3.4198 11.3616 11.3616 11.9095 11.9095 13.7528 13.7528 14.6168 14.6168 15.3189 15.3189 16.2751 16.2751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2076 0.2972 ( 1412 PWs) bands (ev): -22.6608 -22.6608 -22.3041 -22.3041 -6.0390 -6.0390 -5.4695 -5.4695 -4.8398 -4.8398 -4.3184 -4.3184 -4.0359 -4.0359 -3.3713 -3.3713 11.9206 11.9206 12.4061 12.4061 13.8245 13.8245 15.0553 15.0553 15.7180 15.7180 16.1065 16.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2076 0.4755 ( 1412 PWs) bands (ev): -22.5519 -22.5519 -22.4106 -22.4106 -5.9695 -5.9695 -5.7325 -5.7325 -4.7685 -4.7685 -4.4112 -4.4112 -3.8067 -3.8067 -3.4791 -3.4791 12.5687 12.5687 12.8311 12.8311 14.1417 14.1417 14.5382 14.5382 15.9530 15.9530 16.5561 16.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2076-0.4161 ( 1417 PWs) bands (ev): -22.5868 -22.5868 -22.3763 -22.3763 -6.0038 -6.0038 -5.6551 -5.6550 -4.7808 -4.7808 -4.3924 -4.3923 -3.8802 -3.8802 -3.4340 -3.4340 12.3927 12.3927 12.7323 12.7323 14.0593 14.0593 14.6847 14.6847 15.9211 15.9211 16.4099 16.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2076-0.2378 ( 1408 PWs) bands (ev): -22.6925 -22.6925 -22.2733 -22.2733 -6.0339 -6.0339 -5.3860 -5.3860 -4.8813 -4.8813 -4.2889 -4.2888 -4.0725 -4.0725 -3.3691 -3.3691 11.6947 11.6947 12.2210 12.2210 13.7409 13.7409 15.1876 15.1876 15.4216 15.4216 15.9751 15.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2076-0.0594 ( 1406 PWs) bands (ev): -22.7499 -22.7499 -22.2183 -22.2183 -5.9761 -5.9761 -5.2874 -5.2874 -4.9360 -4.9360 -4.3610 -4.3610 -3.9231 -3.9231 -3.4547 -3.4547 11.2739 11.2739 11.8186 11.8186 13.8522 13.8522 14.3249 14.3249 15.2931 15.2931 16.5615 16.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.4997 0.2378 ( 1419 PWs) bands (ev): -22.5084 -22.5084 -22.1718 -22.1718 -6.1106 -6.1106 -6.0372 -6.0372 -5.2016 -5.2016 -4.5492 -4.5492 -4.1253 -4.1253 -3.4142 -3.4142 11.6710 11.6710 11.8518 11.8518 13.4603 13.4603 15.1985 15.1985 15.7181 15.7181 16.6238 16.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.4997 0.4161 ( 1414 PWs) bands (ev): -22.4738 -22.4738 -22.2064 -22.2064 -6.1916 -6.1916 -5.9635 -5.9635 -5.1482 -5.1482 -4.6934 -4.6934 -3.9832 -3.9832 -3.4873 -3.4873 11.7131 11.7131 11.9252 11.9252 13.5168 13.5168 15.1338 15.1338 15.7491 15.7491 16.7954 16.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.4997 0.5944 ( 1418 PWs) bands (ev): -22.4664 -22.4664 -22.2139 -22.2139 -6.2102 -6.2102 -5.9427 -5.9426 -5.1065 -5.1065 -4.7797 -4.7796 -3.9092 -3.9092 -3.5242 -3.5242 11.7617 11.7617 11.8967 11.8967 13.6373 13.6373 14.8147 14.8147 15.8537 15.8537 16.9327 16.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.4997-0.2972 ( 1420 PWs) bands (ev): -22.4965 -22.4965 -22.1837 -22.1837 -6.1294 -6.1294 -6.0252 -6.0252 -5.2005 -5.2005 -4.5352 -4.5352 -4.1329 -4.1329 -3.4260 -3.4260 11.6678 11.6678 11.8887 11.8887 13.4427 13.4427 15.2038 15.2038 16.1039 16.1039 16.4381 16.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.4997-0.1189 ( 1415 PWs) bands (ev): -22.5269 -22.5269 -22.1532 -22.1532 -6.1474 -6.1474 -5.9768 -5.9768 -5.1537 -5.1537 -4.7323 -4.7322 -3.9820 -3.9820 -3.4265 -3.4265 11.7019 11.7019 11.8084 11.8084 13.5254 13.5254 14.8158 14.8158 15.7291 15.7291 16.0199 16.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.4997 0.0594 ( 1410 PWs) bands (ev): -22.5320 -22.5320 -22.1481 -22.1481 -6.1624 -6.1624 -5.9519 -5.9518 -5.1124 -5.1124 -4.8225 -4.8225 -3.9233 -3.9233 -3.4402 -3.4402 11.7144 11.7144 11.8044 11.8044 13.5682 13.5682 14.5882 14.5882 15.7437 15.7437 16.1058 16.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.6669 0.2972 ( 1423 PWs) bands (ev): -22.4844 -22.4844 -22.1958 -22.1958 -6.1628 -6.1628 -5.9937 -5.9937 -5.1822 -5.1822 -4.5990 -4.5990 -4.0701 -4.0701 -3.4514 -3.4514 11.6808 11.6808 11.9200 11.9200 13.4511 13.4511 15.2703 15.2703 15.8779 15.8779 16.6318 16.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.6669 0.4755 ( 1414 PWs) bands (ev): -22.4696 -22.4696 -22.2141 -22.2141 -6.1755 -6.1754 -5.9681 -5.9680 -5.0057 -5.0057 -4.5804 -4.5804 -4.1068 -4.1068 -3.6218 -3.6218 11.6976 11.6976 11.9666 11.9666 13.1261 13.1261 14.3349 14.3349 15.8141 15.8141 17.0731 17.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2823 0.2823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.6669 0.6538 ( 1410 PWs) bands (ev): -22.4731 -22.4731 -22.2098 -22.2098 -6.1735 -6.1734 -5.9717 -5.9717 -5.0735 -5.0735 -4.5181 -4.5181 -4.1556 -4.1556 -3.5661 -3.5661 11.6676 11.6676 11.9765 11.9765 13.1499 13.1499 14.6439 14.6439 15.8220 15.8220 16.7866 16.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0639 0.0639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.6669-0.2378 ( 1422 PWs) bands (ev): -22.4906 -22.4906 -22.1881 -22.1881 -6.1597 -6.1597 -6.0042 -6.0042 -5.2068 -5.2068 -4.7130 -4.7130 -3.9648 -3.9648 -3.4111 -3.4111 11.7289 11.7289 11.8959 11.8959 13.6762 13.6762 15.2726 15.2726 16.2053 16.2053 16.4503 16.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.6669-0.0594 ( 1414 PWs) bands (ev): -22.5031 -22.5031 -22.1720 -22.1720 -6.1911 -6.1910 -5.9727 -5.9726 -5.2039 -5.2039 -5.0007 -5.0006 -3.7209 -3.7209 -3.3700 -3.3700 11.8919 11.8919 11.9227 11.9227 14.2773 14.2773 15.3472 15.3472 15.4914 15.4914 16.2312 16.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.6669 0.1189 ( 1413 PWs) bands (ev): -22.5004 -22.5004 -22.1756 -22.1756 -6.1788 -6.1788 -5.9884 -5.9884 -5.2120 -5.2120 -4.9288 -4.9288 -3.7782 -3.7782 -3.3730 -3.3730 11.8500 11.8500 11.9057 11.9057 14.1050 14.1050 15.3642 15.3642 15.7063 15.7063 16.2345 16.2345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.8341 0.3566 ( 1418 PWs) bands (ev): -22.5091 -22.5091 -22.2870 -22.2870 -6.0099 -6.0099 -5.7531 -5.7531 -5.0333 -5.0333 -4.5584 -4.5584 -4.0719 -4.0719 -3.5610 -3.5610 12.0683 12.0683 12.2713 12.2713 13.6294 13.6294 14.5249 14.5249 16.2316 16.2316 16.7636 16.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.8341-0.1783 ( 1421 PWs) bands (ev): -22.5150 -22.5150 -22.2719 -22.2719 -6.0802 -6.0802 -5.9008 -5.9008 -5.1444 -5.1444 -4.8292 -4.8292 -3.6868 -3.6868 -3.3508 -3.3508 12.3482 12.3482 12.3975 12.3975 14.4454 14.4454 14.7825 14.7825 16.4485 16.4485 16.8205 16.8205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.0013 0.4161 ( 1413 PWs) bands (ev): -22.5492 -22.5492 -22.4213 -22.4213 -5.7808 -5.7807 -5.5177 -5.5177 -4.7889 -4.7889 -4.3049 -4.3048 -4.0934 -4.0934 -3.6966 -3.6965 12.3627 12.3627 12.5280 12.5280 14.0856 14.0856 14.5168 14.5168 15.9012 15.9012 16.5733 16.5733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.0013 0.5944 ( 1414 PWs) bands (ev): -22.5483 -22.5483 -22.4245 -22.4245 -5.7022 -5.7021 -5.4689 -5.4688 -4.7664 -4.7664 -4.3230 -4.3230 -4.1288 -4.1288 -3.7972 -3.7972 12.3310 12.3310 12.4325 12.4325 14.0951 14.0951 14.4048 14.4048 16.0403 16.0403 16.6023 16.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.0013 0.7727 ( 1412 PWs) bands (ev): -22.5519 -22.5519 -22.4106 -22.4106 -5.9695 -5.9695 -5.7325 -5.7325 -4.7686 -4.7685 -4.4113 -4.4112 -3.8067 -3.8067 -3.4791 -3.4791 12.5686 12.5686 12.8310 12.8311 14.1418 14.1418 14.5382 14.5382 15.9531 15.9531 16.5561 16.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.0013-0.1189 ( 1419 PWs) bands (ev): -22.5551 -22.5551 -22.3948 -22.3948 -6.1730 -6.1730 -6.0428 -6.0428 -4.8116 -4.8116 -4.4117 -4.4116 -3.4436 -3.4436 -3.2623 -3.2623 13.1917 13.1917 13.4413 13.4413 14.0927 14.0927 14.2401 14.2401 15.8651 15.8651 16.7565 16.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.0013 0.0594 ( 1429 PWs) bands (ev): -22.5556 -22.5556 -22.3920 -22.3920 -6.2023 -6.2023 -6.0963 -6.0963 -4.8298 -4.8298 -4.3982 -4.3981 -3.3793 -3.3793 -3.2350 -3.2350 13.4149 13.4149 13.5902 13.5902 13.9829 13.9829 14.2135 14.2135 15.6604 15.6604 16.8527 16.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.0013 0.2378 ( 1417 PWs) bands (ev): -22.5532 -22.5532 -22.4046 -22.4046 -6.0540 -6.0540 -5.8530 -5.8530 -4.7690 -4.7690 -4.4325 -4.4324 -3.6643 -3.6643 -3.3863 -3.3863 12.7434 12.7434 13.0269 13.0269 14.1892 14.1892 14.4007 14.4007 16.1889 16.1889 16.4367 16.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.1685 0.4755 ( 1424 PWs) bands (ev): -22.5671 -22.5671 -22.5534 -22.5534 -5.5458 -5.5458 -5.4527 -5.4527 -4.6107 -4.6107 -4.4047 -4.4047 -3.7426 -3.7425 -3.6091 -3.6090 12.2196 12.2196 12.2598 12.2598 14.1734 14.1734 14.3946 14.3946 15.7944 15.7944 16.3554 16.3555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.1685 0.6538 ( 1416 PWs) bands (ev): -22.5724 -22.5724 -22.5453 -22.5453 -5.6711 -5.6711 -5.5569 -5.5569 -4.5603 -4.5603 -4.2607 -4.2607 -3.7676 -3.7676 -3.5393 -3.5393 12.2695 12.2695 12.3448 12.3448 14.1156 14.1156 14.5410 14.5410 15.4735 15.4735 16.4017 16.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.1685 0.8321 ( 1421 PWs) bands (ev): -22.5817 -22.5817 -22.5210 -22.5210 -6.0846 -6.0846 -6.0040 -6.0040 -4.3317 -4.3317 -4.0356 -4.0356 -3.5483 -3.5483 -3.2996 -3.2996 12.6055 12.6055 12.7162 12.7162 14.1925 14.1925 14.6131 14.6131 15.3153 15.3153 16.0164 16.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.1685-0.0594 ( 1410 PWs) bands (ev): -22.5843 -22.5843 -22.5060 -22.5060 -6.3176 -6.3176 -6.2703 -6.2703 -4.2610 -4.2610 -4.0068 -4.0068 -3.2509 -3.2509 -3.1548 -3.1548 12.8570 12.8571 12.8779 12.8779 14.6699 14.6699 14.7429 14.7429 15.4157 15.4157 15.6357 15.6357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.1685 0.1189 ( 1415 PWs) bands (ev): -22.5839 -22.5839 -22.5093 -22.5093 -6.2691 -6.2691 -6.2146 -6.2146 -4.2696 -4.2696 -4.0148 -4.0148 -3.3209 -3.3209 -3.1822 -3.1822 12.8163 12.8163 12.8483 12.8483 14.4835 14.4835 14.6559 14.6559 15.5767 15.5767 15.6238 15.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.1685 0.2972 ( 1411 PWs) bands (ev): -22.5796 -22.5796 -22.5287 -22.5287 -5.9571 -5.9571 -5.8603 -5.8603 -4.3959 -4.3959 -4.0598 -4.0597 -3.6718 -3.6718 -3.3783 -3.3783 12.4769 12.4769 12.5942 12.5942 14.1212 14.1212 14.6810 14.6810 15.1916 15.1916 16.1780 16.1780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.1691 0.1783 ( 1414 PWs) bands (ev): -22.6438 -22.6438 -22.5267 -22.5267 -5.9005 -5.9005 -5.6378 -5.6378 -4.4402 -4.4402 -4.0690 -4.0690 -3.5595 -3.5595 -3.3506 -3.3506 11.8438 11.8438 12.3653 12.3653 13.9083 13.9083 14.3646 14.3646 15.7076 15.7076 16.1263 16.1263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.1691 0.3566 ( 1408 PWs) bands (ev): -22.6111 -22.6111 -22.5433 -22.5433 -6.2594 -6.2594 -6.1124 -6.1124 -4.1182 -4.1182 -3.8837 -3.8837 -3.3679 -3.3679 -3.1619 -3.1619 12.0886 12.0886 12.5829 12.5829 14.4096 14.4096 14.7800 14.7800 15.4797 15.4797 15.6182 15.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.0019 0.0594 ( 1412 PWs) bands (ev): -22.6877 -22.6877 -22.4318 -22.4318 -5.7508 -5.7508 -5.2319 -5.2319 -4.7990 -4.7990 -4.2043 -4.2043 -3.7463 -3.7463 -3.5679 -3.5679 11.6821 11.6821 12.2950 12.2950 13.9688 13.9689 14.4363 14.4363 15.3233 15.3233 16.8224 16.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.0019 0.2378 ( 1410 PWs) bands (ev): -22.6570 -22.6570 -22.4521 -22.4521 -6.0725 -6.0725 -5.6512 -5.6512 -4.4927 -4.4927 -4.0295 -4.0295 -3.7078 -3.7078 -3.3338 -3.3338 11.9243 11.9243 12.8367 12.8367 13.8005 13.8005 14.7739 14.7739 15.2460 15.2460 16.2168 16.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.0019 0.4161 ( 1416 PWs) bands (ev): -22.6049 -22.6049 -22.4915 -22.4915 -6.2710 -6.2710 -6.0804 -6.0804 -4.2937 -4.2937 -4.0206 -4.0206 -3.4249 -3.4249 -3.1835 -3.1835 12.4195 12.4195 13.1990 13.1990 14.0902 14.0902 14.6675 14.6675 15.4372 15.4372 15.9299 15.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.0019-0.4755 ( 1417 PWs) bands (ev): -22.5901 -22.5901 -22.5038 -22.5038 -6.2787 -6.2787 -6.1715 -6.1715 -4.2749 -4.2749 -4.0166 -4.0166 -3.3514 -3.3514 -3.1786 -3.1786 12.6222 12.6222 13.0345 13.0345 14.3642 14.3642 14.6531 14.6531 15.4942 15.4942 15.7701 15.7701 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.0019-0.2972 ( 1411 PWs) bands (ev): -22.6406 -22.6406 -22.4638 -22.4638 -6.1652 -6.1652 -5.8129 -5.8129 -4.3990 -4.3990 -4.0236 -4.0236 -3.6189 -3.6189 -3.2627 -3.2627 12.0654 12.0654 13.0956 13.0956 13.7673 13.7673 14.7627 14.7627 15.2971 15.2971 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7873 0.7873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.0019-0.1189 ( 1412 PWs) bands (ev): -22.6813 -22.6813 -22.4359 -22.4359 -5.8471 -5.8471 -5.3351 -5.3350 -4.7184 -4.7184 -4.1293 -4.1293 -3.7696 -3.7696 -3.4977 -3.4977 11.7309 11.7309 12.4106 12.4106 13.9108 13.9108 14.5568 14.5568 15.2981 15.2981 16.5864 16.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.1653 0.1189 ( 1410 PWs) bands (ev): -22.6520 -22.6520 -22.3173 -22.3173 -5.9013 -5.9013 -5.3832 -5.3832 -4.8604 -4.8604 -4.2782 -4.2782 -4.1164 -4.1164 -3.5551 -3.5551 11.9125 11.9125 12.2587 12.2587 13.9526 13.9526 14.5984 14.5984 15.6597 15.6597 16.5057 16.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.1653 0.2972 ( 1411 PWs) bands (ev): -22.6065 -22.6065 -22.3541 -22.3541 -6.0800 -6.0800 -5.6773 -5.6773 -4.7792 -4.7792 -4.4056 -4.4056 -3.8439 -3.8439 -3.3393 -3.3393 12.3473 12.3473 12.7846 12.7846 13.9944 13.9944 14.7574 14.7574 16.1631 16.1631 16.3537 16.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.1653 0.4755 ( 1419 PWs) bands (ev): -22.5543 -22.5543 -22.3992 -22.3992 -6.1231 -6.1231 -5.9596 -5.9596 -4.7876 -4.7875 -4.4273 -4.4273 -3.5409 -3.5409 -3.3128 -3.3128 12.9569 12.9569 13.2381 13.2381 14.2221 14.2221 14.2457 14.2457 16.1292 16.1292 16.5380 16.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.1653-0.4161 ( 1417 PWs) bands (ev): -22.5685 -22.5685 -22.3866 -22.3866 -6.1270 -6.1270 -5.8860 -5.8860 -4.7784 -4.7783 -4.4307 -4.4306 -3.6219 -3.6219 -3.3014 -3.3014 12.7713 12.7713 13.1466 13.1466 14.1575 14.1575 14.3832 14.3832 16.1628 16.1628 16.5440 16.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0801 0.0801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.1653-0.2378 ( 1412 PWs) bands (ev): -22.6247 -22.6247 -22.3391 -22.3391 -6.0290 -6.0290 -5.5629 -5.5629 -4.8045 -4.8045 -4.3599 -4.3598 -3.9633 -3.9633 -3.3942 -3.3942 12.1628 12.1628 12.5835 12.5835 13.9427 13.9427 14.8682 14.8682 15.8625 15.8625 16.3138 16.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.1653-0.0594 ( 1411 PWs) bands (ev): -22.6593 -22.6593 -22.3116 -22.3116 -5.8494 -5.8494 -5.3471 -5.3471 -4.8605 -4.8605 -4.3246 -4.3246 -4.0728 -4.0728 -3.6349 -3.6348 11.8536 11.8536 12.1641 12.1641 14.0201 14.0201 14.3904 14.3904 15.6219 15.6219 16.7678 16.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.3325 0.1783 ( 1414 PWs) bands (ev): -22.5771 -22.5771 -22.2185 -22.2185 -6.0011 -6.0011 -5.7546 -5.7546 -5.0647 -5.0647 -4.4662 -4.4662 -4.1935 -4.1935 -3.4443 -3.4443 11.9555 11.9555 12.0362 12.0362 13.5314 13.5314 14.6725 14.6725 15.6618 15.6618 16.3450 16.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.3325 0.3566 ( 1415 PWs) bands (ev): -22.5289 -22.5289 -22.2621 -22.2621 -6.0413 -6.0412 -5.8459 -5.8459 -5.0965 -5.0965 -4.6980 -4.6980 -3.9089 -3.9089 -3.3865 -3.3865 12.1754 12.1754 12.2574 12.2574 13.9931 13.9931 14.7652 14.7652 16.3891 16.3891 16.6359 16.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 13.1134 ev ! total energy = -140.16401271 Ry Harris-Foulkes estimate = -140.16401271 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.57169322 Ry hartree contribution = 16.76664710 Ry xc contribution = -37.22698448 Ry ewald contribution = -104.13194554 Ry smearing contrib. (-TS) = -0.00003657 Ry convergence has been achieved in 6 iterations Writing output data file Sr.save init_run : 3.86s CPU 4.08s WALL ( 1 calls) electrons : 96.48s CPU 99.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.55s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 82.36s CPU 85.05s WALL ( 7 calls) sum_band : 13.91s CPU 14.15s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.18s CPU 0.19s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 6090 calls) cegterg : 79.71s CPU 81.70s WALL ( 2842 calls) Called by sum_band: sum_band:bec : 5.58s CPU 5.66s WALL ( 2842 calls) addusdens : 0.06s CPU 0.07s WALL ( 7 calls) Called by *egterg: h_psi : 44.17s CPU 45.47s WALL ( 12825 calls) s_psi : 1.95s CPU 1.99s WALL ( 12825 calls) g_psi : 0.08s CPU 0.08s WALL ( 9577 calls) cdiaghg : 31.34s CPU 31.88s WALL ( 12013 calls) cegterg:over : 1.82s CPU 1.90s WALL ( 9577 calls) cegterg:upda : 1.25s CPU 1.40s WALL ( 9577 calls) cegterg:last : 0.62s CPU 0.55s WALL ( 2842 calls) cdiaghg:chol : 1.63s CPU 1.64s WALL ( 12013 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 12013 calls) cdiaghg:para : 2.16s CPU 2.16s WALL ( 24026 calls) Called by h_psi: h_psi:vloc : 39.87s CPU 40.82s WALL ( 12825 calls) h_psi:vnl : 4.26s CPU 4.59s WALL ( 12825 calls) add_vuspsi : 2.40s CPU 2.68s WALL ( 12825 calls) General routines calbec : 2.36s CPU 2.40s WALL ( 15667 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 43.64s CPU 44.46s WALL ( 1075916 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 21.43s CPU 21.67s WALL ( 1076183 calls) PWSCF : 1m47.64s CPU 2m 5.96s WALL This run was terminated on: 21:17:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=