Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:26:54 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 73 73 23 1249 1249 226 Max 74 74 24 1251 1251 228 Sum 2659 2659 855 45011 45011 8173 bravais-lattice index = 14 lattice parameter (alat) = 12.5430 a.u. unit-cell volume = 466.0973 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.543008 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.873651 celldm(5)= -0.873651 celldm(6)= 0.747302 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.747302 0.664485 0.000000 ) a(3) = ( -0.873651 -0.332243 0.355456 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.124633 1.406642 ) b(2) = ( 0.000000 1.504925 1.406642 ) b(3) = ( 0.000000 0.000000 2.813285 ) PseudoPot. # 1 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.8736508 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3322425 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.3736508 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3322425 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014205 k( 2) = ( 0.0000000 0.0000000 0.2557532), wk = 0.0028409 k( 3) = ( 0.0000000 0.0000000 0.5115063), wk = 0.0028409 k( 4) = ( 0.0000000 0.0000000 0.7672595), wk = 0.0028409 k( 5) = ( 0.0000000 0.0000000 1.0230127), wk = 0.0028409 k( 6) = ( 0.0000000 0.0000000 1.2787658), wk = 0.0028409 k( 7) = ( 0.0000000 0.1881156 0.1758303), wk = 0.0028409 k( 8) = ( 0.0000000 0.1881156 0.4315835), wk = 0.0028409 k( 9) = ( 0.0000000 0.1881156 0.6873366), wk = 0.0028409 k( 10) = ( 0.0000000 0.1881156 0.9430898), wk = 0.0028409 k( 11) = ( 0.0000000 0.1881156 1.1988430), wk = 0.0028409 k( 12) = ( 0.0000000 0.1881156 1.4545961), wk = 0.0028409 k( 13) = ( 0.0000000 0.1881156 -1.1029355), wk = 0.0028409 k( 14) = ( 0.0000000 0.1881156 -0.8471824), wk = 0.0028409 k( 15) = ( 0.0000000 0.1881156 -0.5914292), wk = 0.0028409 k( 16) = ( 0.0000000 0.1881156 -0.3356760), wk = 0.0028409 k( 17) = ( 0.0000000 0.1881156 -0.0799229), wk = 0.0028409 k( 18) = ( 0.0000000 0.3762312 0.3516606), wk = 0.0028409 k( 19) = ( 0.0000000 0.3762312 0.6074138), wk = 0.0028409 k( 20) = ( 0.0000000 0.3762312 0.8631669), wk = 0.0028409 k( 21) = ( 0.0000000 0.3762312 1.1189201), wk = 0.0028409 k( 22) = ( 0.0000000 0.3762312 1.3746733), wk = 0.0028409 k( 23) = ( 0.0000000 0.3762312 1.6304265), wk = 0.0028409 k( 24) = ( 0.0000000 0.3762312 -0.9271052), wk = 0.0028409 k( 25) = ( 0.0000000 0.3762312 -0.6713521), wk = 0.0028409 k( 26) = ( 0.0000000 0.3762312 -0.4155989), wk = 0.0028409 k( 27) = ( 0.0000000 0.3762312 -0.1598457), wk = 0.0028409 k( 28) = ( 0.0000000 0.3762312 0.0959074), wk = 0.0028409 k( 29) = ( 0.0000000 0.5643468 0.5274909), wk = 0.0028409 k( 30) = ( 0.0000000 0.5643468 0.7832441), wk = 0.0028409 k( 31) = ( 0.0000000 0.5643468 1.0389972), wk = 0.0028409 k( 32) = ( 0.0000000 0.5643468 1.2947504), wk = 0.0028409 k( 33) = ( 0.0000000 0.5643468 1.5505036), wk = 0.0028409 k( 34) = ( 0.0000000 0.5643468 1.8062568), wk = 0.0028409 k( 35) = ( 0.0000000 0.5643468 -0.7512749), wk = 0.0028409 k( 36) = ( 0.0000000 0.5643468 -0.4955218), wk = 0.0028409 k( 37) = ( 0.0000000 0.5643468 -0.2397686), wk = 0.0028409 k( 38) = ( 0.0000000 0.5643468 0.0159846), wk = 0.0028409 k( 39) = ( 0.0000000 0.5643468 0.2717377), wk = 0.0028409 k( 40) = ( 0.0000000 -0.7524624 -0.7033212), wk = 0.0014205 k( 41) = ( 0.0000000 -0.7524624 -0.4475680), wk = 0.0028409 k( 42) = ( 0.0000000 -0.7524624 -0.1918149), wk = 0.0028409 k( 43) = ( 0.0000000 -0.7524624 0.0639383), wk = 0.0028409 k( 44) = ( 0.0000000 -0.7524624 0.3196915), wk = 0.0028409 k( 45) = ( 0.0000000 -0.7524624 0.5754446), wk = 0.0028409 k( 46) = ( 0.1250000 -0.1405791 0.1758303), wk = 0.0028409 k( 47) = ( 0.1250000 -0.1405791 0.4315835), wk = 0.0028409 k( 48) = ( 0.1250000 -0.1405791 0.6873366), wk = 0.0028409 k( 49) = ( 0.1250000 -0.1405791 0.9430898), wk = 0.0028409 k( 50) = ( 0.1250000 -0.1405791 1.1988430), wk = 0.0028409 k( 51) = ( 0.1250000 -0.1405791 1.4545961), wk = 0.0028409 k( 52) = ( 0.1250000 -0.1405791 -1.1029355), wk = 0.0028409 k( 53) = ( 0.1250000 -0.1405791 -0.8471824), wk = 0.0028409 k( 54) = ( 0.1250000 -0.1405791 -0.5914292), wk = 0.0028409 k( 55) = ( 0.1250000 -0.1405791 -0.3356760), wk = 0.0028409 k( 56) = ( 0.1250000 -0.1405791 -0.0799229), wk = 0.0028409 k( 57) = ( 0.1250000 0.0475365 0.3516606), wk = 0.0028409 k( 58) = ( 0.1250000 0.0475365 0.6074138), wk = 0.0028409 k( 59) = ( 0.1250000 0.0475365 0.8631669), wk = 0.0028409 k( 60) = ( 0.1250000 0.0475365 1.1189201), wk = 0.0028409 k( 61) = ( 0.1250000 0.0475365 1.3746733), wk = 0.0028409 k( 62) = ( 0.1250000 0.0475365 1.6304265), wk = 0.0028409 k( 63) = ( 0.1250000 0.0475365 -0.9271052), wk = 0.0028409 k( 64) = ( 0.1250000 0.0475365 -0.6713521), wk = 0.0028409 k( 65) = ( 0.1250000 0.0475365 -0.4155989), wk = 0.0028409 k( 66) = ( 0.1250000 0.0475365 -0.1598457), wk = 0.0028409 k( 67) = ( 0.1250000 0.0475365 0.0959074), wk = 0.0028409 k( 68) = ( 0.1250000 0.2356521 0.5274909), wk = 0.0028409 k( 69) = ( 0.1250000 0.2356521 0.7832441), wk = 0.0028409 k( 70) = ( 0.1250000 0.2356521 1.0389972), wk = 0.0028409 k( 71) = ( 0.1250000 0.2356521 1.2947504), wk = 0.0028409 k( 72) = ( 0.1250000 0.2356521 1.5505036), wk = 0.0028409 k( 73) = ( 0.1250000 0.2356521 1.8062568), wk = 0.0028409 k( 74) = ( 0.1250000 0.2356521 -0.7512749), wk = 0.0028409 k( 75) = ( 0.1250000 0.2356521 -0.4955218), wk = 0.0028409 k( 76) = ( 0.1250000 0.2356521 -0.2397686), wk = 0.0028409 k( 77) = ( 0.1250000 0.2356521 0.0159846), wk = 0.0028409 k( 78) = ( 0.1250000 0.2356521 0.2717377), wk = 0.0028409 k( 79) = ( 0.1250000 0.4237677 0.7033212), wk = 0.0028409 k( 80) = ( 0.1250000 0.4237677 0.9590744), wk = 0.0028409 k( 81) = ( 0.1250000 0.4237677 1.2148276), wk = 0.0028409 k( 82) = ( 0.1250000 0.4237677 1.4705807), wk = 0.0028409 k( 83) = ( 0.1250000 0.4237677 1.7263339), wk = 0.0028409 k( 84) = ( 0.1250000 0.4237677 1.9820871), wk = 0.0028409 k( 85) = ( 0.1250000 0.4237677 -0.5754446), wk = 0.0028409 k( 86) = ( 0.1250000 0.4237677 -0.3196915), wk = 0.0028409 k( 87) = ( 0.1250000 0.4237677 -0.0639383), wk = 0.0028409 k( 88) = ( 0.1250000 0.4237677 0.1918149), wk = 0.0028409 k( 89) = ( 0.1250000 0.4237677 0.4475680), wk = 0.0028409 k( 90) = ( 0.1250000 -0.8930414 -0.5274909), wk = 0.0028409 k( 91) = ( 0.1250000 -0.8930414 -0.2717377), wk = 0.0028409 k( 92) = ( 0.1250000 -0.8930414 -0.0159846), wk = 0.0028409 k( 93) = ( 0.1250000 -0.8930414 0.2397686), wk = 0.0028409 k( 94) = ( 0.1250000 -0.8930414 0.4955218), wk = 0.0028409 k( 95) = ( 0.1250000 -0.8930414 0.7512749), wk = 0.0028409 k( 96) = ( 0.1250000 -0.8930414 -1.8062568), wk = 0.0028409 k( 97) = ( 0.1250000 -0.8930414 -1.5505036), wk = 0.0028409 k( 98) = ( 0.1250000 -0.8930414 -1.2947504), wk = 0.0028409 k( 99) = ( 0.1250000 -0.8930414 -1.0389972), wk = 0.0028409 k( 100) = ( 0.1250000 -0.8930414 -0.7832441), wk = 0.0028409 k( 101) = ( 0.1250000 -0.7049258 -0.3516606), wk = 0.0028409 k( 102) = ( 0.1250000 -0.7049258 -0.0959074), wk = 0.0028409 k( 103) = ( 0.1250000 -0.7049258 0.1598457), wk = 0.0028409 k( 104) = ( 0.1250000 -0.7049258 0.4155989), wk = 0.0028409 k( 105) = ( 0.1250000 -0.7049258 0.6713521), wk = 0.0028409 k( 106) = ( 0.1250000 -0.7049258 0.9271052), wk = 0.0028409 k( 107) = ( 0.1250000 -0.7049258 -1.6304265), wk = 0.0028409 k( 108) = ( 0.1250000 -0.7049258 -1.3746733), wk = 0.0028409 k( 109) = ( 0.1250000 -0.7049258 -1.1189201), wk = 0.0028409 k( 110) = ( 0.1250000 -0.7049258 -0.8631669), wk = 0.0028409 k( 111) = ( 0.1250000 -0.7049258 -0.6074138), wk = 0.0028409 k( 112) = ( 0.1250000 -0.5168103 -0.1758303), wk = 0.0028409 k( 113) = ( 0.1250000 -0.5168103 0.0799229), wk = 0.0028409 k( 114) = ( 0.1250000 -0.5168103 0.3356760), wk = 0.0028409 k( 115) = ( 0.1250000 -0.5168103 0.5914292), wk = 0.0028409 k( 116) = ( 0.1250000 -0.5168103 0.8471824), wk = 0.0028409 k( 117) = ( 0.1250000 -0.5168103 1.1029355), wk = 0.0028409 k( 118) = ( 0.1250000 -0.5168103 -1.4545961), wk = 0.0028409 k( 119) = ( 0.1250000 -0.5168103 -1.1988430), wk = 0.0028409 k( 120) = ( 0.1250000 -0.5168103 -0.9430898), wk = 0.0028409 k( 121) = ( 0.1250000 -0.5168103 -0.6873366), wk = 0.0028409 k( 122) = ( 0.1250000 -0.5168103 -0.4315835), wk = 0.0028409 k( 123) = ( 0.1250000 -0.3286947 -0.0000000), wk = 0.0028409 k( 124) = ( 0.1250000 -0.3286947 0.2557532), wk = 0.0056818 k( 125) = ( 0.1250000 -0.3286947 0.5115063), wk = 0.0056818 k( 126) = ( 0.1250000 -0.3286947 0.7672595), wk = 0.0056818 k( 127) = ( 0.1250000 -0.3286947 1.0230127), wk = 0.0056818 k( 128) = ( 0.1250000 -0.3286947 1.2787658), wk = 0.0056818 k( 129) = ( 0.2500000 -0.2811581 0.3516606), wk = 0.0028409 k( 130) = ( 0.2500000 -0.2811581 0.6074138), wk = 0.0028409 k( 131) = ( 0.2500000 -0.2811581 0.8631669), wk = 0.0028409 k( 132) = ( 0.2500000 -0.2811581 1.1189201), wk = 0.0028409 k( 133) = ( 0.2500000 -0.2811581 1.3746733), wk = 0.0028409 k( 134) = ( 0.2500000 -0.2811581 1.6304265), wk = 0.0028409 k( 135) = ( 0.2500000 -0.2811581 -0.9271052), wk = 0.0028409 k( 136) = ( 0.2500000 -0.2811581 -0.6713521), wk = 0.0028409 k( 137) = ( 0.2500000 -0.2811581 -0.4155989), wk = 0.0028409 k( 138) = ( 0.2500000 -0.2811581 -0.1598457), wk = 0.0028409 k( 139) = ( 0.2500000 -0.2811581 0.0959074), wk = 0.0028409 k( 140) = ( 0.2500000 -0.0930426 0.5274909), wk = 0.0028409 k( 141) = ( 0.2500000 -0.0930426 0.7832441), wk = 0.0028409 k( 142) = ( 0.2500000 -0.0930426 1.0389972), wk = 0.0028409 k( 143) = ( 0.2500000 -0.0930426 1.2947504), wk = 0.0028409 k( 144) = ( 0.2500000 -0.0930426 1.5505036), wk = 0.0028409 k( 145) = ( 0.2500000 -0.0930426 1.8062568), wk = 0.0028409 k( 146) = ( 0.2500000 -0.0930426 -0.7512749), wk = 0.0028409 k( 147) = ( 0.2500000 -0.0930426 -0.4955218), wk = 0.0028409 k( 148) = ( 0.2500000 -0.0930426 -0.2397686), wk = 0.0028409 k( 149) = ( 0.2500000 -0.0930426 0.0159846), wk = 0.0028409 k( 150) = ( 0.2500000 -0.0930426 0.2717377), wk = 0.0028409 k( 151) = ( 0.2500000 0.0950730 0.7033212), wk = 0.0028409 k( 152) = ( 0.2500000 0.0950730 0.9590744), wk = 0.0028409 k( 153) = ( 0.2500000 0.0950730 1.2148276), wk = 0.0028409 k( 154) = ( 0.2500000 0.0950730 1.4705807), wk = 0.0028409 k( 155) = ( 0.2500000 0.0950730 1.7263339), wk = 0.0028409 k( 156) = ( 0.2500000 0.0950730 1.9820871), wk = 0.0028409 k( 157) = ( 0.2500000 0.0950730 -0.5754446), wk = 0.0028409 k( 158) = ( 0.2500000 0.0950730 -0.3196915), wk = 0.0028409 k( 159) = ( 0.2500000 0.0950730 -0.0639383), wk = 0.0028409 k( 160) = ( 0.2500000 0.0950730 0.1918149), wk = 0.0028409 k( 161) = ( 0.2500000 0.0950730 0.4475680), wk = 0.0028409 k( 162) = ( 0.2500000 0.2831886 0.8791515), wk = 0.0028409 k( 163) = ( 0.2500000 0.2831886 1.1349047), wk = 0.0028409 k( 164) = ( 0.2500000 0.2831886 1.3906579), wk = 0.0028409 k( 165) = ( 0.2500000 0.2831886 1.6464110), wk = 0.0028409 k( 166) = ( 0.2500000 0.2831886 1.9021642), wk = 0.0028409 k( 167) = ( 0.2500000 0.2831886 2.1579174), wk = 0.0028409 k( 168) = ( 0.2500000 0.2831886 -0.3996143), wk = 0.0028409 k( 169) = ( 0.2500000 0.2831886 -0.1438612), wk = 0.0028409 k( 170) = ( 0.2500000 0.2831886 0.1118920), wk = 0.0028409 k( 171) = ( 0.2500000 0.2831886 0.3676452), wk = 0.0028409 k( 172) = ( 0.2500000 0.2831886 0.6233983), wk = 0.0028409 k( 173) = ( 0.2500000 -1.0336205 -0.3516606), wk = 0.0028409 k( 174) = ( 0.2500000 -1.0336205 -0.0959074), wk = 0.0028409 k( 175) = ( 0.2500000 -1.0336205 0.1598457), wk = 0.0028409 k( 176) = ( 0.2500000 -1.0336205 0.4155989), wk = 0.0028409 k( 177) = ( 0.2500000 -1.0336205 0.6713521), wk = 0.0028409 k( 178) = ( 0.2500000 -1.0336205 0.9271052), wk = 0.0028409 k( 179) = ( 0.2500000 -1.0336205 -1.6304265), wk = 0.0028409 k( 180) = ( 0.2500000 -1.0336205 -1.3746733), wk = 0.0028409 k( 181) = ( 0.2500000 -1.0336205 -1.1189201), wk = 0.0028409 k( 182) = ( 0.2500000 -1.0336205 -0.8631669), wk = 0.0028409 k( 183) = ( 0.2500000 -1.0336205 -0.6074138), wk = 0.0028409 k( 184) = ( 0.2500000 -0.8455049 -0.1758303), wk = 0.0028409 k( 185) = ( 0.2500000 -0.8455049 0.0799229), wk = 0.0028409 k( 186) = ( 0.2500000 -0.8455049 0.3356760), wk = 0.0028409 k( 187) = ( 0.2500000 -0.8455049 0.5914292), wk = 0.0028409 k( 188) = ( 0.2500000 -0.8455049 0.8471824), wk = 0.0028409 k( 189) = ( 0.2500000 -0.8455049 1.1029355), wk = 0.0028409 k( 190) = ( 0.2500000 -0.8455049 -1.4545961), wk = 0.0028409 k( 191) = ( 0.2500000 -0.8455049 -1.1988430), wk = 0.0028409 k( 192) = ( 0.2500000 -0.8455049 -0.9430898), wk = 0.0028409 k( 193) = ( 0.2500000 -0.8455049 -0.6873366), wk = 0.0028409 k( 194) = ( 0.2500000 -0.8455049 -0.4315835), wk = 0.0028409 k( 195) = ( 0.2500000 -0.6573893 -0.0000000), wk = 0.0028409 k( 196) = ( 0.2500000 -0.6573893 0.2557532), wk = 0.0056818 k( 197) = ( 0.2500000 -0.6573893 0.5115063), wk = 0.0056818 k( 198) = ( 0.2500000 -0.6573893 0.7672595), wk = 0.0056818 k( 199) = ( 0.2500000 -0.6573893 1.0230127), wk = 0.0056818 k( 200) = ( 0.2500000 -0.6573893 1.2787658), wk = 0.0056818 k( 201) = ( 0.2500000 -0.4692737 0.1758303), wk = 0.0028409 k( 202) = ( 0.2500000 -0.4692737 0.4315835), wk = 0.0028409 k( 203) = ( 0.2500000 -0.4692737 0.6873366), wk = 0.0028409 k( 204) = ( 0.2500000 -0.4692737 0.9430898), wk = 0.0028409 k( 205) = ( 0.2500000 -0.4692737 1.1988430), wk = 0.0028409 k( 206) = ( 0.2500000 -0.4692737 1.4545961), wk = 0.0028409 k( 207) = ( 0.2500000 -0.4692737 -1.1029355), wk = 0.0028409 k( 208) = ( 0.2500000 -0.4692737 -0.8471824), wk = 0.0028409 k( 209) = ( 0.2500000 -0.4692737 -0.5914292), wk = 0.0028409 k( 210) = ( 0.2500000 -0.4692737 -0.3356760), wk = 0.0028409 k( 211) = ( 0.2500000 -0.4692737 -0.0799229), wk = 0.0028409 k( 212) = ( 0.3750000 -0.4217372 0.5274909), wk = 0.0028409 k( 213) = ( 0.3750000 -0.4217372 0.7832441), wk = 0.0028409 k( 214) = ( 0.3750000 -0.4217372 1.0389972), wk = 0.0028409 k( 215) = ( 0.3750000 -0.4217372 1.2947504), wk = 0.0028409 k( 216) = ( 0.3750000 -0.4217372 1.5505036), wk = 0.0028409 k( 217) = ( 0.3750000 -0.4217372 1.8062568), wk = 0.0028409 k( 218) = ( 0.3750000 -0.4217372 -0.7512749), wk = 0.0028409 k( 219) = ( 0.3750000 -0.4217372 -0.4955218), wk = 0.0028409 k( 220) = ( 0.3750000 -0.4217372 -0.2397686), wk = 0.0028409 k( 221) = ( 0.3750000 -0.4217372 0.0159846), wk = 0.0028409 k( 222) = ( 0.3750000 -0.4217372 0.2717377), wk = 0.0028409 k( 223) = ( 0.3750000 -0.2336216 0.7033212), wk = 0.0028409 k( 224) = ( 0.3750000 -0.2336216 0.9590744), wk = 0.0028409 k( 225) = ( 0.3750000 -0.2336216 1.2148276), wk = 0.0028409 k( 226) = ( 0.3750000 -0.2336216 1.4705807), wk = 0.0028409 k( 227) = ( 0.3750000 -0.2336216 1.7263339), wk = 0.0028409 k( 228) = ( 0.3750000 -0.2336216 1.9820871), wk = 0.0028409 k( 229) = ( 0.3750000 -0.2336216 -0.5754446), wk = 0.0028409 k( 230) = ( 0.3750000 -0.2336216 -0.3196915), wk = 0.0028409 k( 231) = ( 0.3750000 -0.2336216 -0.0639383), wk = 0.0028409 k( 232) = ( 0.3750000 -0.2336216 0.1918149), wk = 0.0028409 k( 233) = ( 0.3750000 -0.2336216 0.4475680), wk = 0.0028409 k( 234) = ( 0.3750000 -0.0455060 0.8791515), wk = 0.0028409 k( 235) = ( 0.3750000 -0.0455060 1.1349047), wk = 0.0028409 k( 236) = ( 0.3750000 -0.0455060 1.3906579), wk = 0.0028409 k( 237) = ( 0.3750000 -0.0455060 1.6464110), wk = 0.0028409 k( 238) = ( 0.3750000 -0.0455060 1.9021642), wk = 0.0028409 k( 239) = ( 0.3750000 -0.0455060 2.1579174), wk = 0.0028409 k( 240) = ( 0.3750000 -0.0455060 -0.3996143), wk = 0.0028409 k( 241) = ( 0.3750000 -0.0455060 -0.1438612), wk = 0.0028409 k( 242) = ( 0.3750000 -0.0455060 0.1118920), wk = 0.0028409 k( 243) = ( 0.3750000 -0.0455060 0.3676452), wk = 0.0028409 k( 244) = ( 0.3750000 -0.0455060 0.6233983), wk = 0.0028409 k( 245) = ( 0.3750000 0.1426096 1.0549818), wk = 0.0028409 k( 246) = ( 0.3750000 0.1426096 1.3107350), wk = 0.0028409 k( 247) = ( 0.3750000 0.1426096 1.5664882), wk = 0.0028409 k( 248) = ( 0.3750000 0.1426096 1.8222413), wk = 0.0028409 k( 249) = ( 0.3750000 0.1426096 2.0779945), wk = 0.0028409 k( 250) = ( 0.3750000 0.1426096 2.3337477), wk = 0.0028409 k( 251) = ( 0.3750000 0.1426096 -0.2237840), wk = 0.0028409 k( 252) = ( 0.3750000 0.1426096 0.0319691), wk = 0.0028409 k( 253) = ( 0.3750000 0.1426096 0.2877223), wk = 0.0028409 k( 254) = ( 0.3750000 0.1426096 0.5434755), wk = 0.0028409 k( 255) = ( 0.3750000 0.1426096 0.7992287), wk = 0.0028409 k( 256) = ( 0.3750000 -1.1741996 -0.1758303), wk = 0.0028409 k( 257) = ( 0.3750000 -1.1741996 0.0799229), wk = 0.0028409 k( 258) = ( 0.3750000 -1.1741996 0.3356760), wk = 0.0028409 k( 259) = ( 0.3750000 -1.1741996 0.5914292), wk = 0.0028409 k( 260) = ( 0.3750000 -1.1741996 0.8471824), wk = 0.0028409 k( 261) = ( 0.3750000 -1.1741996 1.1029355), wk = 0.0028409 k( 262) = ( 0.3750000 -1.1741996 -1.4545961), wk = 0.0028409 k( 263) = ( 0.3750000 -1.1741996 -1.1988430), wk = 0.0028409 k( 264) = ( 0.3750000 -1.1741996 -0.9430898), wk = 0.0028409 k( 265) = ( 0.3750000 -1.1741996 -0.6873366), wk = 0.0028409 k( 266) = ( 0.3750000 -1.1741996 -0.4315835), wk = 0.0028409 k( 267) = ( 0.3750000 -0.9860840 -0.0000000), wk = 0.0028409 k( 268) = ( 0.3750000 -0.9860840 0.2557532), wk = 0.0056818 k( 269) = ( 0.3750000 -0.9860840 0.5115063), wk = 0.0056818 k( 270) = ( 0.3750000 -0.9860840 0.7672595), wk = 0.0056818 k( 271) = ( 0.3750000 -0.9860840 1.0230127), wk = 0.0056818 k( 272) = ( 0.3750000 -0.9860840 1.2787658), wk = 0.0056818 k( 273) = ( 0.3750000 -0.7979684 0.1758303), wk = 0.0028409 k( 274) = ( 0.3750000 -0.7979684 0.4315835), wk = 0.0028409 k( 275) = ( 0.3750000 -0.7979684 0.6873366), wk = 0.0028409 k( 276) = ( 0.3750000 -0.7979684 0.9430898), wk = 0.0028409 k( 277) = ( 0.3750000 -0.7979684 1.1988430), wk = 0.0028409 k( 278) = ( 0.3750000 -0.7979684 1.4545961), wk = 0.0028409 k( 279) = ( 0.3750000 -0.7979684 -1.1029355), wk = 0.0028409 k( 280) = ( 0.3750000 -0.7979684 -0.8471824), wk = 0.0028409 k( 281) = ( 0.3750000 -0.7979684 -0.5914292), wk = 0.0028409 k( 282) = ( 0.3750000 -0.7979684 -0.3356760), wk = 0.0028409 k( 283) = ( 0.3750000 -0.7979684 -0.0799229), wk = 0.0028409 k( 284) = ( 0.3750000 -0.6098528 0.3516606), wk = 0.0028409 k( 285) = ( 0.3750000 -0.6098528 0.6074138), wk = 0.0028409 k( 286) = ( 0.3750000 -0.6098528 0.8631669), wk = 0.0028409 k( 287) = ( 0.3750000 -0.6098528 1.1189201), wk = 0.0028409 k( 288) = ( 0.3750000 -0.6098528 1.3746733), wk = 0.0028409 k( 289) = ( 0.3750000 -0.6098528 1.6304265), wk = 0.0028409 k( 290) = ( 0.3750000 -0.6098528 -0.9271052), wk = 0.0028409 k( 291) = ( 0.3750000 -0.6098528 -0.6713521), wk = 0.0028409 k( 292) = ( 0.3750000 -0.6098528 -0.4155989), wk = 0.0028409 k( 293) = ( 0.3750000 -0.6098528 -0.1598457), wk = 0.0028409 k( 294) = ( 0.3750000 -0.6098528 0.0959074), wk = 0.0028409 k( 295) = ( -0.5000000 0.5623163 -0.7033212), wk = 0.0014205 k( 296) = ( -0.5000000 0.5623163 -0.4475680), wk = 0.0028409 k( 297) = ( -0.5000000 0.5623163 -0.1918149), wk = 0.0028409 k( 298) = ( -0.5000000 0.5623163 0.0639383), wk = 0.0028409 k( 299) = ( -0.5000000 0.5623163 0.3196915), wk = 0.0028409 k( 300) = ( -0.5000000 0.5623163 0.5754446), wk = 0.0028409 k( 301) = ( -0.5000000 0.7504319 -0.5274909), wk = 0.0028409 k( 302) = ( -0.5000000 0.7504319 -0.2717377), wk = 0.0028409 k( 303) = ( -0.5000000 0.7504319 -0.0159846), wk = 0.0028409 k( 304) = ( -0.5000000 0.7504319 0.2397686), wk = 0.0028409 k( 305) = ( -0.5000000 0.7504319 0.4955218), wk = 0.0028409 k( 306) = ( -0.5000000 0.7504319 0.7512749), wk = 0.0028409 k( 307) = ( -0.5000000 0.7504319 -1.8062568), wk = 0.0028409 k( 308) = ( -0.5000000 0.7504319 -1.5505036), wk = 0.0028409 k( 309) = ( -0.5000000 0.7504319 -1.2947504), wk = 0.0028409 k( 310) = ( -0.5000000 0.7504319 -1.0389972), wk = 0.0028409 k( 311) = ( -0.5000000 0.7504319 -0.7832441), wk = 0.0028409 k( 312) = ( -0.5000000 0.9385475 -0.3516606), wk = 0.0028409 k( 313) = ( -0.5000000 0.9385475 -0.0959074), wk = 0.0028409 k( 314) = ( -0.5000000 0.9385475 0.1598457), wk = 0.0028409 k( 315) = ( -0.5000000 0.9385475 0.4155989), wk = 0.0028409 k( 316) = ( -0.5000000 0.9385475 0.6713521), wk = 0.0028409 k( 317) = ( -0.5000000 0.9385475 0.9271052), wk = 0.0028409 k( 318) = ( -0.5000000 0.9385475 -1.6304265), wk = 0.0028409 k( 319) = ( -0.5000000 0.9385475 -1.3746733), wk = 0.0028409 k( 320) = ( -0.5000000 0.9385475 -1.1189201), wk = 0.0028409 k( 321) = ( -0.5000000 0.9385475 -0.8631669), wk = 0.0028409 k( 322) = ( -0.5000000 0.9385475 -0.6074138), wk = 0.0028409 k( 323) = ( -0.5000000 1.1266631 -0.1758303), wk = 0.0028409 k( 324) = ( -0.5000000 1.1266631 0.0799229), wk = 0.0028409 k( 325) = ( -0.5000000 1.1266631 0.3356760), wk = 0.0028409 k( 326) = ( -0.5000000 1.1266631 0.5914292), wk = 0.0028409 k( 327) = ( -0.5000000 1.1266631 0.8471824), wk = 0.0028409 k( 328) = ( -0.5000000 1.1266631 1.1029355), wk = 0.0028409 k( 329) = ( -0.5000000 1.1266631 -1.4545961), wk = 0.0028409 k( 330) = ( -0.5000000 1.1266631 -1.1988430), wk = 0.0028409 k( 331) = ( -0.5000000 1.1266631 -0.9430898), wk = 0.0028409 k( 332) = ( -0.5000000 1.1266631 -0.6873366), wk = 0.0028409 k( 333) = ( -0.5000000 1.1266631 -0.4315835), wk = 0.0028409 k( 334) = ( -0.5000000 -0.1901461 -1.4066424), wk = 0.0014205 k( 335) = ( -0.5000000 -0.1901461 -1.1508893), wk = 0.0028409 k( 336) = ( -0.5000000 -0.1901461 -0.8951361), wk = 0.0028409 k( 337) = ( -0.5000000 -0.1901461 -0.6393829), wk = 0.0028409 k( 338) = ( -0.5000000 -0.1901461 -0.3836298), wk = 0.0028409 k( 339) = ( -0.5000000 -0.1901461 -0.1278766), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014205 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0028409 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0028409 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0028409 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0028409 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0028409 k( 7) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0028409 k( 8) = ( 0.0000000 0.1250000 0.0909091), wk = 0.0028409 k( 9) = ( 0.0000000 0.1250000 0.1818182), wk = 0.0028409 k( 10) = ( 0.0000000 0.1250000 0.2727273), wk = 0.0028409 k( 11) = ( 0.0000000 0.1250000 0.3636364), wk = 0.0028409 k( 12) = ( 0.0000000 0.1250000 0.4545455), wk = 0.0028409 k( 13) = ( 0.0000000 0.1250000 -0.4545455), wk = 0.0028409 k( 14) = ( 0.0000000 0.1250000 -0.3636364), wk = 0.0028409 k( 15) = ( 0.0000000 0.1250000 -0.2727273), wk = 0.0028409 k( 16) = ( 0.0000000 0.1250000 -0.1818182), wk = 0.0028409 k( 17) = ( 0.0000000 0.1250000 -0.0909091), wk = 0.0028409 k( 18) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0028409 k( 19) = ( 0.0000000 0.2500000 0.0909091), wk = 0.0028409 k( 20) = ( 0.0000000 0.2500000 0.1818182), wk = 0.0028409 k( 21) = ( 0.0000000 0.2500000 0.2727273), wk = 0.0028409 k( 22) = ( 0.0000000 0.2500000 0.3636364), wk = 0.0028409 k( 23) = ( 0.0000000 0.2500000 0.4545455), wk = 0.0028409 k( 24) = ( 0.0000000 0.2500000 -0.4545455), wk = 0.0028409 k( 25) = ( 0.0000000 0.2500000 -0.3636364), wk = 0.0028409 k( 26) = ( 0.0000000 0.2500000 -0.2727273), wk = 0.0028409 k( 27) = ( 0.0000000 0.2500000 -0.1818182), wk = 0.0028409 k( 28) = ( 0.0000000 0.2500000 -0.0909091), wk = 0.0028409 k( 29) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0028409 k( 30) = ( 0.0000000 0.3750000 0.0909091), wk = 0.0028409 k( 31) = ( 0.0000000 0.3750000 0.1818182), wk = 0.0028409 k( 32) = ( 0.0000000 0.3750000 0.2727273), wk = 0.0028409 k( 33) = ( 0.0000000 0.3750000 0.3636364), wk = 0.0028409 k( 34) = ( 0.0000000 0.3750000 0.4545455), wk = 0.0028409 k( 35) = ( 0.0000000 0.3750000 -0.4545455), wk = 0.0028409 k( 36) = ( 0.0000000 0.3750000 -0.3636364), wk = 0.0028409 k( 37) = ( 0.0000000 0.3750000 -0.2727273), wk = 0.0028409 k( 38) = ( 0.0000000 0.3750000 -0.1818182), wk = 0.0028409 k( 39) = ( 0.0000000 0.3750000 -0.0909091), wk = 0.0028409 k( 40) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0014205 k( 41) = ( 0.0000000 -0.5000000 0.0909091), wk = 0.0028409 k( 42) = ( 0.0000000 -0.5000000 0.1818182), wk = 0.0028409 k( 43) = ( 0.0000000 -0.5000000 0.2727273), wk = 0.0028409 k( 44) = ( 0.0000000 -0.5000000 0.3636364), wk = 0.0028409 k( 45) = ( 0.0000000 -0.5000000 0.4545455), wk = 0.0028409 k( 46) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0028409 k( 47) = ( 0.1250000 0.0000000 0.0909091), wk = 0.0028409 k( 48) = ( 0.1250000 0.0000000 0.1818182), wk = 0.0028409 k( 49) = ( 0.1250000 0.0000000 0.2727273), wk = 0.0028409 k( 50) = ( 0.1250000 0.0000000 0.3636364), wk = 0.0028409 k( 51) = ( 0.1250000 0.0000000 0.4545455), wk = 0.0028409 k( 52) = ( 0.1250000 0.0000000 -0.4545455), wk = 0.0028409 k( 53) = ( 0.1250000 0.0000000 -0.3636364), wk = 0.0028409 k( 54) = ( 0.1250000 0.0000000 -0.2727273), wk = 0.0028409 k( 55) = ( 0.1250000 0.0000000 -0.1818182), wk = 0.0028409 k( 56) = ( 0.1250000 0.0000000 -0.0909091), wk = 0.0028409 k( 57) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0028409 k( 58) = ( 0.1250000 0.1250000 0.0909091), wk = 0.0028409 k( 59) = ( 0.1250000 0.1250000 0.1818182), wk = 0.0028409 k( 60) = ( 0.1250000 0.1250000 0.2727273), wk = 0.0028409 k( 61) = ( 0.1250000 0.1250000 0.3636364), wk = 0.0028409 k( 62) = ( 0.1250000 0.1250000 0.4545455), wk = 0.0028409 k( 63) = ( 0.1250000 0.1250000 -0.4545455), wk = 0.0028409 k( 64) = ( 0.1250000 0.1250000 -0.3636364), wk = 0.0028409 k( 65) = ( 0.1250000 0.1250000 -0.2727273), wk = 0.0028409 k( 66) = ( 0.1250000 0.1250000 -0.1818182), wk = 0.0028409 k( 67) = ( 0.1250000 0.1250000 -0.0909091), wk = 0.0028409 k( 68) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0028409 k( 69) = ( 0.1250000 0.2500000 0.0909091), wk = 0.0028409 k( 70) = ( 0.1250000 0.2500000 0.1818182), wk = 0.0028409 k( 71) = ( 0.1250000 0.2500000 0.2727273), wk = 0.0028409 k( 72) = ( 0.1250000 0.2500000 0.3636364), wk = 0.0028409 k( 73) = ( 0.1250000 0.2500000 0.4545455), wk = 0.0028409 k( 74) = ( 0.1250000 0.2500000 -0.4545455), wk = 0.0028409 k( 75) = ( 0.1250000 0.2500000 -0.3636364), wk = 0.0028409 k( 76) = ( 0.1250000 0.2500000 -0.2727273), wk = 0.0028409 k( 77) = ( 0.1250000 0.2500000 -0.1818182), wk = 0.0028409 k( 78) = ( 0.1250000 0.2500000 -0.0909091), wk = 0.0028409 k( 79) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0028409 k( 80) = ( 0.1250000 0.3750000 0.0909091), wk = 0.0028409 k( 81) = ( 0.1250000 0.3750000 0.1818182), wk = 0.0028409 k( 82) = ( 0.1250000 0.3750000 0.2727273), wk = 0.0028409 k( 83) = ( 0.1250000 0.3750000 0.3636364), wk = 0.0028409 k( 84) = ( 0.1250000 0.3750000 0.4545455), wk = 0.0028409 k( 85) = ( 0.1250000 0.3750000 -0.4545455), wk = 0.0028409 k( 86) = ( 0.1250000 0.3750000 -0.3636364), wk = 0.0028409 k( 87) = ( 0.1250000 0.3750000 -0.2727273), wk = 0.0028409 k( 88) = ( 0.1250000 0.3750000 -0.1818182), wk = 0.0028409 k( 89) = ( 0.1250000 0.3750000 -0.0909091), wk = 0.0028409 k( 90) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0028409 k( 91) = ( 0.1250000 -0.5000000 0.0909091), wk = 0.0028409 k( 92) = ( 0.1250000 -0.5000000 0.1818182), wk = 0.0028409 k( 93) = ( 0.1250000 -0.5000000 0.2727273), wk = 0.0028409 k( 94) = ( 0.1250000 -0.5000000 0.3636364), wk = 0.0028409 k( 95) = ( 0.1250000 -0.5000000 0.4545455), wk = 0.0028409 k( 96) = ( 0.1250000 -0.5000000 -0.4545455), wk = 0.0028409 k( 97) = ( 0.1250000 -0.5000000 -0.3636364), wk = 0.0028409 k( 98) = ( 0.1250000 -0.5000000 -0.2727273), wk = 0.0028409 k( 99) = ( 0.1250000 -0.5000000 -0.1818182), wk = 0.0028409 k( 100) = ( 0.1250000 -0.5000000 -0.0909091), wk = 0.0028409 k( 101) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0028409 k( 102) = ( 0.1250000 -0.3750000 0.0909091), wk = 0.0028409 k( 103) = ( 0.1250000 -0.3750000 0.1818182), wk = 0.0028409 k( 104) = ( 0.1250000 -0.3750000 0.2727273), wk = 0.0028409 k( 105) = ( 0.1250000 -0.3750000 0.3636364), wk = 0.0028409 k( 106) = ( 0.1250000 -0.3750000 0.4545455), wk = 0.0028409 k( 107) = ( 0.1250000 -0.3750000 -0.4545455), wk = 0.0028409 k( 108) = ( 0.1250000 -0.3750000 -0.3636364), wk = 0.0028409 k( 109) = ( 0.1250000 -0.3750000 -0.2727273), wk = 0.0028409 k( 110) = ( 0.1250000 -0.3750000 -0.1818182), wk = 0.0028409 k( 111) = ( 0.1250000 -0.3750000 -0.0909091), wk = 0.0028409 k( 112) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0028409 k( 113) = ( 0.1250000 -0.2500000 0.0909091), wk = 0.0028409 k( 114) = ( 0.1250000 -0.2500000 0.1818182), wk = 0.0028409 k( 115) = ( 0.1250000 -0.2500000 0.2727273), wk = 0.0028409 k( 116) = ( 0.1250000 -0.2500000 0.3636364), wk = 0.0028409 k( 117) = ( 0.1250000 -0.2500000 0.4545455), wk = 0.0028409 k( 118) = ( 0.1250000 -0.2500000 -0.4545455), wk = 0.0028409 k( 119) = ( 0.1250000 -0.2500000 -0.3636364), wk = 0.0028409 k( 120) = ( 0.1250000 -0.2500000 -0.2727273), wk = 0.0028409 k( 121) = ( 0.1250000 -0.2500000 -0.1818182), wk = 0.0028409 k( 122) = ( 0.1250000 -0.2500000 -0.0909091), wk = 0.0028409 k( 123) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0028409 k( 124) = ( 0.1250000 -0.1250000 0.0909091), wk = 0.0056818 k( 125) = ( 0.1250000 -0.1250000 0.1818182), wk = 0.0056818 k( 126) = ( 0.1250000 -0.1250000 0.2727273), wk = 0.0056818 k( 127) = ( 0.1250000 -0.1250000 0.3636364), wk = 0.0056818 k( 128) = ( 0.1250000 -0.1250000 0.4545455), wk = 0.0056818 k( 129) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0028409 k( 130) = ( 0.2500000 0.0000000 0.0909091), wk = 0.0028409 k( 131) = ( 0.2500000 0.0000000 0.1818182), wk = 0.0028409 k( 132) = ( 0.2500000 0.0000000 0.2727273), wk = 0.0028409 k( 133) = ( 0.2500000 0.0000000 0.3636364), wk = 0.0028409 k( 134) = ( 0.2500000 0.0000000 0.4545455), wk = 0.0028409 k( 135) = ( 0.2500000 0.0000000 -0.4545455), wk = 0.0028409 k( 136) = ( 0.2500000 0.0000000 -0.3636364), wk = 0.0028409 k( 137) = ( 0.2500000 0.0000000 -0.2727273), wk = 0.0028409 k( 138) = ( 0.2500000 0.0000000 -0.1818182), wk = 0.0028409 k( 139) = ( 0.2500000 0.0000000 -0.0909091), wk = 0.0028409 k( 140) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0028409 k( 141) = ( 0.2500000 0.1250000 0.0909091), wk = 0.0028409 k( 142) = ( 0.2500000 0.1250000 0.1818182), wk = 0.0028409 k( 143) = ( 0.2500000 0.1250000 0.2727273), wk = 0.0028409 k( 144) = ( 0.2500000 0.1250000 0.3636364), wk = 0.0028409 k( 145) = ( 0.2500000 0.1250000 0.4545455), wk = 0.0028409 k( 146) = ( 0.2500000 0.1250000 -0.4545455), wk = 0.0028409 k( 147) = ( 0.2500000 0.1250000 -0.3636364), wk = 0.0028409 k( 148) = ( 0.2500000 0.1250000 -0.2727273), wk = 0.0028409 k( 149) = ( 0.2500000 0.1250000 -0.1818182), wk = 0.0028409 k( 150) = ( 0.2500000 0.1250000 -0.0909091), wk = 0.0028409 k( 151) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028409 k( 152) = ( 0.2500000 0.2500000 0.0909091), wk = 0.0028409 k( 153) = ( 0.2500000 0.2500000 0.1818182), wk = 0.0028409 k( 154) = ( 0.2500000 0.2500000 0.2727273), wk = 0.0028409 k( 155) = ( 0.2500000 0.2500000 0.3636364), wk = 0.0028409 k( 156) = ( 0.2500000 0.2500000 0.4545455), wk = 0.0028409 k( 157) = ( 0.2500000 0.2500000 -0.4545455), wk = 0.0028409 k( 158) = ( 0.2500000 0.2500000 -0.3636364), wk = 0.0028409 k( 159) = ( 0.2500000 0.2500000 -0.2727273), wk = 0.0028409 k( 160) = ( 0.2500000 0.2500000 -0.1818182), wk = 0.0028409 k( 161) = ( 0.2500000 0.2500000 -0.0909091), wk = 0.0028409 k( 162) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0028409 k( 163) = ( 0.2500000 0.3750000 0.0909091), wk = 0.0028409 k( 164) = ( 0.2500000 0.3750000 0.1818182), wk = 0.0028409 k( 165) = ( 0.2500000 0.3750000 0.2727273), wk = 0.0028409 k( 166) = ( 0.2500000 0.3750000 0.3636364), wk = 0.0028409 k( 167) = ( 0.2500000 0.3750000 0.4545455), wk = 0.0028409 k( 168) = ( 0.2500000 0.3750000 -0.4545455), wk = 0.0028409 k( 169) = ( 0.2500000 0.3750000 -0.3636364), wk = 0.0028409 k( 170) = ( 0.2500000 0.3750000 -0.2727273), wk = 0.0028409 k( 171) = ( 0.2500000 0.3750000 -0.1818182), wk = 0.0028409 k( 172) = ( 0.2500000 0.3750000 -0.0909091), wk = 0.0028409 k( 173) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0028409 k( 174) = ( 0.2500000 -0.5000000 0.0909091), wk = 0.0028409 k( 175) = ( 0.2500000 -0.5000000 0.1818182), wk = 0.0028409 k( 176) = ( 0.2500000 -0.5000000 0.2727273), wk = 0.0028409 k( 177) = ( 0.2500000 -0.5000000 0.3636364), wk = 0.0028409 k( 178) = ( 0.2500000 -0.5000000 0.4545455), wk = 0.0028409 k( 179) = ( 0.2500000 -0.5000000 -0.4545455), wk = 0.0028409 k( 180) = ( 0.2500000 -0.5000000 -0.3636364), wk = 0.0028409 k( 181) = ( 0.2500000 -0.5000000 -0.2727273), wk = 0.0028409 k( 182) = ( 0.2500000 -0.5000000 -0.1818182), wk = 0.0028409 k( 183) = ( 0.2500000 -0.5000000 -0.0909091), wk = 0.0028409 k( 184) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0028409 k( 185) = ( 0.2500000 -0.3750000 0.0909091), wk = 0.0028409 k( 186) = ( 0.2500000 -0.3750000 0.1818182), wk = 0.0028409 k( 187) = ( 0.2500000 -0.3750000 0.2727273), wk = 0.0028409 k( 188) = ( 0.2500000 -0.3750000 0.3636364), wk = 0.0028409 k( 189) = ( 0.2500000 -0.3750000 0.4545455), wk = 0.0028409 k( 190) = ( 0.2500000 -0.3750000 -0.4545455), wk = 0.0028409 k( 191) = ( 0.2500000 -0.3750000 -0.3636364), wk = 0.0028409 k( 192) = ( 0.2500000 -0.3750000 -0.2727273), wk = 0.0028409 k( 193) = ( 0.2500000 -0.3750000 -0.1818182), wk = 0.0028409 k( 194) = ( 0.2500000 -0.3750000 -0.0909091), wk = 0.0028409 k( 195) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0028409 k( 196) = ( 0.2500000 -0.2500000 0.0909091), wk = 0.0056818 k( 197) = ( 0.2500000 -0.2500000 0.1818182), wk = 0.0056818 k( 198) = ( 0.2500000 -0.2500000 0.2727273), wk = 0.0056818 k( 199) = ( 0.2500000 -0.2500000 0.3636364), wk = 0.0056818 k( 200) = ( 0.2500000 -0.2500000 0.4545455), wk = 0.0056818 k( 201) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0028409 k( 202) = ( 0.2500000 -0.1250000 0.0909091), wk = 0.0028409 k( 203) = ( 0.2500000 -0.1250000 0.1818182), wk = 0.0028409 k( 204) = ( 0.2500000 -0.1250000 0.2727273), wk = 0.0028409 k( 205) = ( 0.2500000 -0.1250000 0.3636364), wk = 0.0028409 k( 206) = ( 0.2500000 -0.1250000 0.4545455), wk = 0.0028409 k( 207) = ( 0.2500000 -0.1250000 -0.4545455), wk = 0.0028409 k( 208) = ( 0.2500000 -0.1250000 -0.3636364), wk = 0.0028409 k( 209) = ( 0.2500000 -0.1250000 -0.2727273), wk = 0.0028409 k( 210) = ( 0.2500000 -0.1250000 -0.1818182), wk = 0.0028409 k( 211) = ( 0.2500000 -0.1250000 -0.0909091), wk = 0.0028409 k( 212) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0028409 k( 213) = ( 0.3750000 0.0000000 0.0909091), wk = 0.0028409 k( 214) = ( 0.3750000 0.0000000 0.1818182), wk = 0.0028409 k( 215) = ( 0.3750000 0.0000000 0.2727273), wk = 0.0028409 k( 216) = ( 0.3750000 0.0000000 0.3636364), wk = 0.0028409 k( 217) = ( 0.3750000 0.0000000 0.4545455), wk = 0.0028409 k( 218) = ( 0.3750000 0.0000000 -0.4545455), wk = 0.0028409 k( 219) = ( 0.3750000 0.0000000 -0.3636364), wk = 0.0028409 k( 220) = ( 0.3750000 0.0000000 -0.2727273), wk = 0.0028409 k( 221) = ( 0.3750000 0.0000000 -0.1818182), wk = 0.0028409 k( 222) = ( 0.3750000 0.0000000 -0.0909091), wk = 0.0028409 k( 223) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0028409 k( 224) = ( 0.3750000 0.1250000 0.0909091), wk = 0.0028409 k( 225) = ( 0.3750000 0.1250000 0.1818182), wk = 0.0028409 k( 226) = ( 0.3750000 0.1250000 0.2727273), wk = 0.0028409 k( 227) = ( 0.3750000 0.1250000 0.3636364), wk = 0.0028409 k( 228) = ( 0.3750000 0.1250000 0.4545455), wk = 0.0028409 k( 229) = ( 0.3750000 0.1250000 -0.4545455), wk = 0.0028409 k( 230) = ( 0.3750000 0.1250000 -0.3636364), wk = 0.0028409 k( 231) = ( 0.3750000 0.1250000 -0.2727273), wk = 0.0028409 k( 232) = ( 0.3750000 0.1250000 -0.1818182), wk = 0.0028409 k( 233) = ( 0.3750000 0.1250000 -0.0909091), wk = 0.0028409 k( 234) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0028409 k( 235) = ( 0.3750000 0.2500000 0.0909091), wk = 0.0028409 k( 236) = ( 0.3750000 0.2500000 0.1818182), wk = 0.0028409 k( 237) = ( 0.3750000 0.2500000 0.2727273), wk = 0.0028409 k( 238) = ( 0.3750000 0.2500000 0.3636364), wk = 0.0028409 k( 239) = ( 0.3750000 0.2500000 0.4545455), wk = 0.0028409 k( 240) = ( 0.3750000 0.2500000 -0.4545455), wk = 0.0028409 k( 241) = ( 0.3750000 0.2500000 -0.3636364), wk = 0.0028409 k( 242) = ( 0.3750000 0.2500000 -0.2727273), wk = 0.0028409 k( 243) = ( 0.3750000 0.2500000 -0.1818182), wk = 0.0028409 k( 244) = ( 0.3750000 0.2500000 -0.0909091), wk = 0.0028409 k( 245) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0028409 k( 246) = ( 0.3750000 0.3750000 0.0909091), wk = 0.0028409 k( 247) = ( 0.3750000 0.3750000 0.1818182), wk = 0.0028409 k( 248) = ( 0.3750000 0.3750000 0.2727273), wk = 0.0028409 k( 249) = ( 0.3750000 0.3750000 0.3636364), wk = 0.0028409 k( 250) = ( 0.3750000 0.3750000 0.4545455), wk = 0.0028409 k( 251) = ( 0.3750000 0.3750000 -0.4545455), wk = 0.0028409 k( 252) = ( 0.3750000 0.3750000 -0.3636364), wk = 0.0028409 k( 253) = ( 0.3750000 0.3750000 -0.2727273), wk = 0.0028409 k( 254) = ( 0.3750000 0.3750000 -0.1818182), wk = 0.0028409 k( 255) = ( 0.3750000 0.3750000 -0.0909091), wk = 0.0028409 k( 256) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0028409 k( 257) = ( 0.3750000 -0.5000000 0.0909091), wk = 0.0028409 k( 258) = ( 0.3750000 -0.5000000 0.1818182), wk = 0.0028409 k( 259) = ( 0.3750000 -0.5000000 0.2727273), wk = 0.0028409 k( 260) = ( 0.3750000 -0.5000000 0.3636364), wk = 0.0028409 k( 261) = ( 0.3750000 -0.5000000 0.4545455), wk = 0.0028409 k( 262) = ( 0.3750000 -0.5000000 -0.4545455), wk = 0.0028409 k( 263) = ( 0.3750000 -0.5000000 -0.3636364), wk = 0.0028409 k( 264) = ( 0.3750000 -0.5000000 -0.2727273), wk = 0.0028409 k( 265) = ( 0.3750000 -0.5000000 -0.1818182), wk = 0.0028409 k( 266) = ( 0.3750000 -0.5000000 -0.0909091), wk = 0.0028409 k( 267) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0028409 k( 268) = ( 0.3750000 -0.3750000 0.0909091), wk = 0.0056818 k( 269) = ( 0.3750000 -0.3750000 0.1818182), wk = 0.0056818 k( 270) = ( 0.3750000 -0.3750000 0.2727273), wk = 0.0056818 k( 271) = ( 0.3750000 -0.3750000 0.3636364), wk = 0.0056818 k( 272) = ( 0.3750000 -0.3750000 0.4545455), wk = 0.0056818 k( 273) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0028409 k( 274) = ( 0.3750000 -0.2500000 0.0909091), wk = 0.0028409 k( 275) = ( 0.3750000 -0.2500000 0.1818182), wk = 0.0028409 k( 276) = ( 0.3750000 -0.2500000 0.2727273), wk = 0.0028409 k( 277) = ( 0.3750000 -0.2500000 0.3636364), wk = 0.0028409 k( 278) = ( 0.3750000 -0.2500000 0.4545455), wk = 0.0028409 k( 279) = ( 0.3750000 -0.2500000 -0.4545455), wk = 0.0028409 k( 280) = ( 0.3750000 -0.2500000 -0.3636364), wk = 0.0028409 k( 281) = ( 0.3750000 -0.2500000 -0.2727273), wk = 0.0028409 k( 282) = ( 0.3750000 -0.2500000 -0.1818182), wk = 0.0028409 k( 283) = ( 0.3750000 -0.2500000 -0.0909091), wk = 0.0028409 k( 284) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0028409 k( 285) = ( 0.3750000 -0.1250000 0.0909091), wk = 0.0028409 k( 286) = ( 0.3750000 -0.1250000 0.1818182), wk = 0.0028409 k( 287) = ( 0.3750000 -0.1250000 0.2727273), wk = 0.0028409 k( 288) = ( 0.3750000 -0.1250000 0.3636364), wk = 0.0028409 k( 289) = ( 0.3750000 -0.1250000 0.4545455), wk = 0.0028409 k( 290) = ( 0.3750000 -0.1250000 -0.4545455), wk = 0.0028409 k( 291) = ( 0.3750000 -0.1250000 -0.3636364), wk = 0.0028409 k( 292) = ( 0.3750000 -0.1250000 -0.2727273), wk = 0.0028409 k( 293) = ( 0.3750000 -0.1250000 -0.1818182), wk = 0.0028409 k( 294) = ( 0.3750000 -0.1250000 -0.0909091), wk = 0.0028409 k( 295) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0014205 k( 296) = ( -0.5000000 0.0000000 0.0909091), wk = 0.0028409 k( 297) = ( -0.5000000 0.0000000 0.1818182), wk = 0.0028409 k( 298) = ( -0.5000000 0.0000000 0.2727273), wk = 0.0028409 k( 299) = ( -0.5000000 0.0000000 0.3636364), wk = 0.0028409 k( 300) = ( -0.5000000 0.0000000 0.4545455), wk = 0.0028409 k( 301) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0028409 k( 302) = ( -0.5000000 0.1250000 0.0909091), wk = 0.0028409 k( 303) = ( -0.5000000 0.1250000 0.1818182), wk = 0.0028409 k( 304) = ( -0.5000000 0.1250000 0.2727273), wk = 0.0028409 k( 305) = ( -0.5000000 0.1250000 0.3636364), wk = 0.0028409 k( 306) = ( -0.5000000 0.1250000 0.4545455), wk = 0.0028409 k( 307) = ( -0.5000000 0.1250000 -0.4545455), wk = 0.0028409 k( 308) = ( -0.5000000 0.1250000 -0.3636364), wk = 0.0028409 k( 309) = ( -0.5000000 0.1250000 -0.2727273), wk = 0.0028409 k( 310) = ( -0.5000000 0.1250000 -0.1818182), wk = 0.0028409 k( 311) = ( -0.5000000 0.1250000 -0.0909091), wk = 0.0028409 k( 312) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0028409 k( 313) = ( -0.5000000 0.2500000 0.0909091), wk = 0.0028409 k( 314) = ( -0.5000000 0.2500000 0.1818182), wk = 0.0028409 k( 315) = ( -0.5000000 0.2500000 0.2727273), wk = 0.0028409 k( 316) = ( -0.5000000 0.2500000 0.3636364), wk = 0.0028409 k( 317) = ( -0.5000000 0.2500000 0.4545455), wk = 0.0028409 k( 318) = ( -0.5000000 0.2500000 -0.4545455), wk = 0.0028409 k( 319) = ( -0.5000000 0.2500000 -0.3636364), wk = 0.0028409 k( 320) = ( -0.5000000 0.2500000 -0.2727273), wk = 0.0028409 k( 321) = ( -0.5000000 0.2500000 -0.1818182), wk = 0.0028409 k( 322) = ( -0.5000000 0.2500000 -0.0909091), wk = 0.0028409 k( 323) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0028409 k( 324) = ( -0.5000000 0.3750000 0.0909091), wk = 0.0028409 k( 325) = ( -0.5000000 0.3750000 0.1818182), wk = 0.0028409 k( 326) = ( -0.5000000 0.3750000 0.2727273), wk = 0.0028409 k( 327) = ( -0.5000000 0.3750000 0.3636364), wk = 0.0028409 k( 328) = ( -0.5000000 0.3750000 0.4545455), wk = 0.0028409 k( 329) = ( -0.5000000 0.3750000 -0.4545455), wk = 0.0028409 k( 330) = ( -0.5000000 0.3750000 -0.3636364), wk = 0.0028409 k( 331) = ( -0.5000000 0.3750000 -0.2727273), wk = 0.0028409 k( 332) = ( -0.5000000 0.3750000 -0.1818182), wk = 0.0028409 k( 333) = ( -0.5000000 0.3750000 -0.0909091), wk = 0.0028409 k( 334) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0014205 k( 335) = ( -0.5000000 -0.5000000 0.0909091), wk = 0.0028409 k( 336) = ( -0.5000000 -0.5000000 0.1818182), wk = 0.0028409 k( 337) = ( -0.5000000 -0.5000000 0.2727273), wk = 0.0028409 k( 338) = ( -0.5000000 -0.5000000 0.3636364), wk = 0.0028409 k( 339) = ( -0.5000000 -0.5000000 0.4545455), wk = 0.0028409 Dense grid: 45011 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 324, 26) NL pseudopotentials 0.31 Mb ( 162, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1251) G-vector shells 0.00 Mb ( 592) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 324, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.10 Mb ( 124, 2, 26) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 17.92362, renormalised to 18.00000 Starting wfc are 20 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 11.3 secs per-process dynamical memory: 73.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 70.9 secs total energy = -78.65700318 Ry Harris-Foulkes estimate = -78.78291494 Ry estimated scf accuracy < 0.19487777 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.1 total cpu time spent up to now is 108.4 secs total energy = -78.69541380 Ry Harris-Foulkes estimate = -78.69596137 Ry estimated scf accuracy < 0.00160013 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.89E-06, avg # of iterations = 8.4 total cpu time spent up to now is 169.9 secs total energy = -78.69641461 Ry Harris-Foulkes estimate = -78.69639821 Ry estimated scf accuracy < 0.00004227 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 4.2 total cpu time spent up to now is 214.9 secs total energy = -78.69643319 Ry Harris-Foulkes estimate = -78.69643334 Ry estimated scf accuracy < 0.00000164 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-09, avg # of iterations = 3.7 total cpu time spent up to now is 260.6 secs total energy = -78.69643415 Ry Harris-Foulkes estimate = -78.69643424 Ry estimated scf accuracy < 0.00000014 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-10, avg # of iterations = 3.1 total cpu time spent up to now is 301.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5553 PWs) bands (ev): -11.6683 -11.6683 -10.8748 -10.8748 -1.0116 -1.0116 1.9563 1.9563 2.5644 2.5644 3.5919 3.5919 3.6123 3.6123 3.7035 3.7035 11.2088 11.2088 12.1424 12.1424 12.5067 12.5067 12.5775 12.5775 13.5089 13.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2558 ( 5605 PWs) bands (ev): -11.5676 -11.5676 -10.7977 -10.7977 -0.8994 -0.8994 1.7176 1.7176 2.2650 2.2650 3.1407 3.1407 3.2955 3.2955 3.5742 3.5742 11.7802 11.7802 12.7674 12.7674 13.1403 13.1403 13.2396 13.2396 13.7372 13.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5115 ( 5631 PWs) bands (ev): -11.2847 -11.2847 -10.5883 -10.5883 -0.6078 -0.6078 1.0962 1.0962 1.6113 1.6113 2.2973 2.2973 2.4450 2.4450 3.4179 3.4179 12.8106 12.8106 13.6212 13.6212 13.8656 13.8656 13.9958 13.9958 14.8768 14.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7673 ( 5639 PWs) bands (ev): -10.8793 -10.8793 -10.3130 -10.3130 -0.3378 -0.3378 0.3797 0.3797 1.0487 1.0487 1.4598 1.4598 1.6986 1.6986 3.2495 3.2495 12.5267 12.5267 12.7570 12.7570 13.1062 13.1062 13.5469 13.5469 14.9625 14.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0230 ( 5656 PWs) bands (ev): -10.4505 -10.4505 -10.0755 -10.0755 -0.4012 -0.4012 -0.1900 -0.1900 0.6956 0.6956 0.8398 0.8398 1.6108 1.6108 2.9946 2.9946 10.9659 10.9659 11.2403 11.2403 12.7546 12.7546 13.6009 13.6009 14.0519 14.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.2788 ( 5658 PWs) bands (ev): -10.1205 -10.1205 -9.9885 -9.9885 -0.5557 -0.5557 -0.5080 -0.5080 0.4641 0.4641 0.5045 0.5045 2.0842 2.0842 2.6005 2.6005 10.1120 10.1120 10.2276 10.2276 13.0413 13.0413 13.4902 13.4903 13.5934 13.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1881 0.1758 ( 5607 PWs) bands (ev): -11.5679 -11.5679 -10.8120 -10.8120 -0.8796 -0.8796 1.6535 1.6535 2.1853 2.1853 3.1730 3.1730 3.3905 3.3905 3.7039 3.7039 11.6780 11.6780 12.4049 12.4049 13.1510 13.1510 13.3432 13.3432 13.8682 13.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1881 0.4316 ( 5615 PWs) bands (ev): -11.3484 -11.3484 -10.6504 -10.6504 -0.6593 -0.6593 0.9670 0.9670 1.4589 1.4589 2.6979 2.6979 3.0305 3.0305 3.5652 3.5652 12.4674 12.4674 13.1205 13.1205 13.4586 13.4586 13.8722 13.8722 14.5893 14.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1881 0.6873 ( 5627 PWs) bands (ev): -10.9934 -10.9934 -10.4070 -10.4070 -0.4343 -0.4343 0.2271 0.2271 0.9168 0.9168 2.0218 2.0218 2.3554 2.3554 3.3077 3.3077 12.4005 12.4005 13.0764 13.0764 13.2940 13.2940 14.2015 14.2015 15.1983 15.1984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1881 0.9431 ( 5641 PWs) bands (ev): -10.5894 -10.5894 -10.1713 -10.1713 -0.4806 -0.4806 -0.2575 -0.2575 0.8740 0.8740 1.2764 1.2764 1.7899 1.7899 3.0437 3.0437 11.5662 11.5662 11.6377 11.6377 12.5100 12.5100 13.9307 13.9307 14.6127 14.6127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1881 1.1988 ( 5654 PWs) bands (ev): -10.2472 -10.2472 -10.0459 -10.0459 -0.5543 -0.5543 -0.4428 -0.4428 0.6337 0.6337 0.7339 0.7339 1.9348 1.9348 2.6951 2.6951 10.5164 10.5164 10.6311 10.6311 12.3377 12.3377 13.6508 13.6508 14.0262 14.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1881 1.4546 ( 5653 PWs) bands (ev): -10.1135 -10.1135 -10.0553 -10.0553 -0.5393 -0.5393 -0.4743 -0.4743 0.4779 0.4779 0.5936 0.5936 2.2130 2.2130 2.4363 2.4363 10.2728 10.2728 10.3053 10.3053 12.5256 12.5256 13.3304 13.3304 13.8301 13.8302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1881-1.1029 ( 5655 PWs) bands (ev): -10.3612 -10.3612 -10.0742 -10.0742 -0.5437 -0.5437 -0.4008 -0.4008 0.7672 0.7672 0.8939 0.8939 1.8002 1.8002 2.8383 2.8383 10.8352 10.8352 10.9601 10.9601 12.2951 12.2951 13.7862 13.7862 14.2676 14.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1881-0.8472 ( 5638 PWs) bands (ev): -10.7398 -10.7398 -10.2521 -10.2521 -0.4365 -0.4365 -0.1140 -0.1140 0.8610 0.8610 1.5473 1.5473 1.9485 1.9485 3.1493 3.1493 11.9015 11.9015 12.2057 12.2057 12.8354 12.8354 13.9898 13.9898 14.7877 14.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1881-0.5914 ( 5637 PWs) bands (ev): -11.1377 -11.1377 -10.5028 -10.5028 -0.4972 -0.4972 0.4849 0.4849 1.0622 1.0622 2.2978 2.2978 2.6238 2.6238 3.4012 3.4012 12.7123 12.7123 13.0459 13.0459 13.5623 13.5623 14.2391 14.2392 14.9824 14.9824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1881-0.3357 ( 5616 PWs) bands (ev): -11.4500 -11.4500 -10.7243 -10.7243 -0.7569 -0.7569 1.2572 1.2572 1.7427 1.7427 2.8931 2.8931 3.2163 3.2163 3.6536 3.6536 12.1087 12.1087 12.7784 12.7784 13.5979 13.5979 13.7136 13.7136 14.2394 14.2394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1881-0.0799 ( 5601 PWs) bands (ev): -11.6043 -11.6043 -10.8395 -10.8395 -0.9190 -0.9190 1.7891 1.7891 2.3629 2.3629 3.3018 3.3018 3.4473 3.4473 3.6490 3.6490 11.5666 11.5666 12.3736 12.3736 12.9196 12.9196 12.9967 12.9967 13.7630 13.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3762 0.3517 ( 5617 PWs) bands (ev): -11.3031 -11.3031 -10.6583 -10.6583 -0.5842 -0.5842 0.5924 0.5924 1.1987 1.1987 2.7346 2.7346 3.3527 3.3527 3.7910 3.7910 12.3093 12.3093 12.6899 12.6899 12.9367 12.9367 13.7227 13.7227 14.9323 14.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3762 0.6074 ( 5633 PWs) bands (ev): -11.0375 -11.0375 -10.4845 -10.4845 -0.5478 -0.5478 -0.1525 -0.1525 0.7508 0.7508 2.5057 2.5057 3.1155 3.1155 3.6054 3.6054 11.7953 11.7953 12.8681 12.8681 13.6652 13.6652 13.9529 13.9529 15.1100 15.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3762 0.8632 ( 5629 PWs) bands (ev): -10.7209 -10.7209 -10.3047 -10.3047 -0.7061 -0.7061 -0.4960 -0.4960 0.8870 0.8870 1.9979 1.9979 2.4912 2.4912 3.1455 3.1455 11.2460 11.2460 12.5550 12.5550 13.2183 13.2183 13.9422 13.9422 15.3026 15.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3762 1.1189 ( 5648 PWs) bands (ev): -10.4446 -10.4446 -10.1901 -10.1901 -0.6553 -0.6553 -0.4459 -0.4459 0.9980 0.9980 1.2880 1.2880 1.9867 1.9867 2.7490 2.7490 11.0638 11.0638 11.4396 11.4396 12.1971 12.1971 13.7808 13.7809 14.7055 14.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3762 1.3747 ( 5644 PWs) bands (ev): -10.3013 -10.3013 -10.1664 -10.1664 -0.3987 -0.3987 -0.2824 -0.2824 0.6343 0.6343 0.8769 0.8769 2.0361 2.0361 2.4945 2.4945 10.8908 10.8908 10.9333 10.9333 12.0833 12.0833 13.4426 13.4426 14.2216 14.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3762 1.6304 ( 5644 PWs) bands (ev): -10.3922 -10.3922 -10.1768 -10.1768 -0.5929 -0.5929 -0.3950 -0.3950 0.9131 0.9131 1.1417 1.1417 1.9651 1.9651 2.6655 2.6655 11.0214 11.0214 11.2381 11.2381 12.0863 12.0863 13.7426 13.7426 14.4661 14.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3762-0.9271 ( 5638 PWs) bands (ev): -10.6445 -10.6445 -10.2677 -10.2677 -0.7255 -0.7255 -0.5146 -0.5146 0.9528 0.9528 1.8242 1.8242 2.3265 2.3265 3.0367 3.0367 11.1776 11.1776 12.2680 12.2680 12.9268 12.9268 13.8322 13.8322 15.4059 15.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3762-0.6714 ( 5630 PWs) bands (ev): -10.9597 -10.9597 -10.4370 -10.4370 -0.5807 -0.5807 -0.2819 -0.2819 0.7429 0.7429 2.4101 2.4101 2.9794 2.9794 3.4966 3.4966 11.6152 11.6152 12.9192 12.9192 13.8136 13.8136 14.1168 14.1168 14.9865 14.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3762-0.4156 ( 5620 PWs) bands (ev): -11.2460 -11.2460 -10.6196 -10.6196 -0.5557 -0.5557 0.3815 0.3815 1.0321 1.0321 2.6946 2.6946 3.3497 3.3497 3.7959 3.7959 12.4063 12.4063 12.5134 12.5134 12.9922 12.9922 13.7438 13.7438 15.0347 15.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3762-0.1598 ( 5608 PWs) bands (ev): -11.4231 -11.4231 -10.7419 -10.7419 -0.6717 -0.6717 1.2140 1.2140 1.7670 1.7670 2.8220 2.8220 3.1549 3.1549 3.5714 3.5714 12.2387 12.2387 12.8036 12.8036 13.5605 13.5606 13.7962 13.7962 14.2665 14.2665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3762 0.0959 ( 5623 PWs) bands (ev): -11.4439 -11.4439 -10.7567 -10.7567 -0.6898 -0.6898 1.3671 1.3671 1.9225 1.9225 2.8445 2.8445 3.0652 3.0652 3.4716 3.4716 12.2775 12.2775 12.9237 12.9237 13.6253 13.6254 13.7229 13.7229 14.2610 14.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5643 0.5275 ( 5622 PWs) bands (ev): -10.9918 -10.9918 -10.5096 -10.5096 -0.6369 -0.6369 -0.4505 -0.4505 0.7628 0.7628 2.4607 2.4607 3.4468 3.4468 3.9071 3.9071 11.3317 11.3317 12.7207 12.7207 13.2334 13.2334 13.9900 13.9900 15.7094 15.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5643 0.7832 ( 5630 PWs) bands (ev): -10.8089 -10.8089 -10.4149 -10.4149 -0.8905 -0.8905 -0.6907 -0.6907 0.8896 0.8896 2.2876 2.2876 3.1744 3.1744 3.6520 3.6520 10.9162 10.9162 12.7705 12.7706 14.0173 14.0173 14.4965 14.4965 14.7769 14.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5643 1.0390 ( 5632 PWs) bands (ev): -10.6641 -10.6641 -10.3486 -10.3486 -0.7401 -0.7401 -0.5136 -0.5136 1.0696 1.0696 1.9112 1.9112 2.4926 2.4926 3.0286 3.0286 11.0060 11.0060 12.5695 12.5695 13.2583 13.2584 13.8371 13.8371 15.3056 15.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5643 1.2948 ( 5642 PWs) bands (ev): -10.5934 -10.5934 -10.3179 -10.3179 -0.2816 -0.2816 -0.0787 -0.0787 0.9700 0.9700 1.3363 1.3363 1.9250 1.9250 2.6793 2.6793 11.5096 11.5096 11.9767 11.9767 12.3840 12.3840 13.8916 13.8916 14.6447 14.6447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6421 0.6421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5643 1.5505 ( 5643 PWs) bands (ev): -10.5980 -10.5980 -10.3199 -10.3199 -0.3349 -0.3349 -0.1321 -0.1321 1.0145 1.0145 1.3792 1.3792 1.9744 1.9744 2.6983 2.6983 11.4361 11.4361 12.0389 12.0389 12.4520 12.4520 13.8947 13.8947 14.7098 14.7098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0182 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5643 1.8063 ( 5633 PWs) bands (ev): -10.6785 -10.6785 -10.3549 -10.3549 -0.7828 -0.7828 -0.5559 -0.5559 1.0540 1.0540 1.9794 1.9794 2.5797 2.5797 3.1039 3.1039 10.9675 10.9675 12.6375 12.6375 13.4120 13.4120 13.8718 13.8718 15.1845 15.1845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5643-0.7513 ( 5628 PWs) bands (ev): -10.8309 -10.8309 -10.4256 -10.4256 -0.8772 -0.8772 -0.6845 -0.6845 0.8643 0.8643 2.3164 2.3164 3.2418 3.2418 3.7155 3.7155 10.9411 10.9411 12.7634 12.7634 13.8744 13.8744 14.5041 14.5042 14.9386 14.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5643-0.4955 ( 5623 PWs) bands (ev): -11.0142 -11.0142 -10.5220 -10.5220 -0.5963 -0.5963 -0.3859 -0.3859 0.7694 0.7694 2.4731 2.4731 3.4316 3.4316 3.8916 3.8916 11.4163 11.4163 12.7202 12.7202 13.2037 13.2037 13.9592 13.9592 15.6850 15.6850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5643-0.2398 ( 5619 PWs) bands (ev): -11.1598 -11.1598 -10.6070 -10.6070 -0.4077 -0.4077 0.3684 0.3684 1.1416 1.1416 2.4424 2.4424 2.9703 2.9703 3.4452 3.4452 12.2767 12.2767 12.9445 12.9445 13.3915 13.3915 14.1054 14.1054 15.3052 15.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5643 0.0160 ( 5612 PWs) bands (ev): -11.2103 -11.2103 -10.6381 -10.6381 -0.3889 -0.3889 0.9656 0.9656 1.5435 1.5435 2.3202 2.3202 2.4188 2.4188 3.1313 3.1313 12.8523 12.8523 13.2262 13.2262 13.8701 13.8701 14.0598 14.0598 15.0658 15.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5643 0.2717 ( 5628 PWs) bands (ev): -11.1459 -11.1459 -10.5986 -10.5986 -0.4175 -0.4175 0.2595 0.2595 1.0668 1.0668 2.4646 2.4646 3.0502 3.0502 3.5191 3.5191 12.1588 12.1588 12.8952 12.8952 13.3341 13.3341 14.0722 14.0722 15.3377 15.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7525-0.7033 ( 5632 PWs) bands (ev): -10.8391 -10.8391 -10.4573 -10.4573 -0.9580 -0.9580 -0.7635 -0.7635 0.8999 0.8999 2.2875 2.2875 3.4952 3.4952 3.9636 3.9636 10.8045 10.8045 12.6886 12.6886 13.4341 13.4341 14.4536 14.4537 15.9109 15.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7525-0.4476 ( 5628 PWs) bands (ev): -10.8596 -10.8596 -10.4639 -10.4639 -0.7230 -0.7230 -0.5523 -0.5523 0.9108 0.9108 2.2612 2.2612 3.1391 3.1391 3.6193 3.6193 11.0556 11.0556 12.8593 12.8593 13.7537 13.7537 14.4733 14.4733 15.0727 15.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7525-0.1918 ( 5643 PWs) bands (ev): -10.8958 -10.8958 -10.4767 -10.4767 -0.2745 -0.2745 0.0446 0.0446 1.0748 1.0748 1.9224 1.9224 2.4210 2.4210 3.0031 3.0031 11.7717 11.7717 12.9788 12.9788 13.5354 13.5354 14.0761 14.0761 15.3021 15.3021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7525 0.0639 ( 5641 PWs) bands (ev): -10.9058 -10.9058 -10.4804 -10.4804 -0.1643 -0.1643 0.3890 0.3890 1.1462 1.1462 1.7574 1.7574 2.0536 2.0536 2.8833 2.8833 12.2356 12.2356 12.7034 12.7034 13.3415 13.3415 14.1291 14.1291 15.1716 15.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7525 0.3197 ( 5634 PWs) bands (ev): -10.8786 -10.8786 -10.4704 -10.4704 -0.4826 -0.4826 -0.3010 -0.3010 0.9610 0.9610 2.1615 2.1615 2.7871 2.7871 3.2830 3.2830 11.3633 11.3633 12.9845 12.9845 13.9022 13.9022 14.0573 14.0573 15.0424 15.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7525 0.5754 ( 5629 PWs) bands (ev): -10.8447 -10.8447 -10.4591 -10.4591 -0.8967 -0.8967 -0.7090 -0.7090 0.9000 0.9000 2.2848 2.2848 3.3998 3.3998 3.8715 3.8715 10.8675 10.8675 12.7366 12.7367 13.5250 13.5250 14.5263 14.5263 15.4871 15.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1406 0.1758 ( 5607 PWs) bands (ev): -11.5679 -11.5679 -10.8120 -10.8120 -0.8796 -0.8796 1.6535 1.6535 2.1853 2.1853 3.1730 3.1730 3.3905 3.3905 3.7039 3.7039 11.6780 11.6780 12.4049 12.4049 13.1510 13.1510 13.3432 13.3432 13.8682 13.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1406 0.4316 ( 5615 PWs) bands (ev): -11.3484 -11.3484 -10.6504 -10.6504 -0.6593 -0.6593 0.9670 0.9670 1.4589 1.4589 2.6979 2.6979 3.0305 3.0305 3.5652 3.5652 12.4674 12.4674 13.1205 13.1205 13.4586 13.4586 13.8722 13.8722 14.5893 14.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1406 0.6873 ( 5627 PWs) bands (ev): -10.9934 -10.9934 -10.4070 -10.4070 -0.4343 -0.4343 0.2271 0.2271 0.9168 0.9168 2.0218 2.0218 2.3554 2.3554 3.3077 3.3077 12.4005 12.4005 13.0764 13.0764 13.2940 13.2940 14.2015 14.2015 15.1986 15.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1406 0.9431 ( 5641 PWs) bands (ev): -10.5894 -10.5894 -10.1713 -10.1713 -0.4806 -0.4806 -0.2575 -0.2575 0.8740 0.8740 1.2764 1.2764 1.7899 1.7899 3.0437 3.0437 11.5662 11.5662 11.6377 11.6377 12.5100 12.5100 13.9307 13.9307 14.6127 14.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1406 1.1988 ( 5654 PWs) bands (ev): -10.2472 -10.2472 -10.0459 -10.0459 -0.5543 -0.5543 -0.4428 -0.4428 0.6337 0.6337 0.7339 0.7339 1.9348 1.9348 2.6951 2.6951 10.5164 10.5164 10.6311 10.6311 12.3377 12.3377 13.6508 13.6508 14.0261 14.0261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1406 1.4546 ( 5653 PWs) bands (ev): -10.1135 -10.1135 -10.0553 -10.0553 -0.5393 -0.5393 -0.4743 -0.4743 0.4779 0.4779 0.5936 0.5936 2.2130 2.2130 2.4363 2.4363 10.2728 10.2728 10.3053 10.3053 12.5256 12.5256 13.3304 13.3304 13.8302 13.8302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1406-1.1029 ( 5655 PWs) bands (ev): -10.3612 -10.3612 -10.0742 -10.0742 -0.5437 -0.5437 -0.4008 -0.4008 0.7672 0.7672 0.8939 0.8939 1.8002 1.8002 2.8383 2.8383 10.8352 10.8352 10.9601 10.9601 12.2951 12.2951 13.7862 13.7862 14.2676 14.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1406-0.8472 ( 5638 PWs) bands (ev): -10.7398 -10.7398 -10.2521 -10.2521 -0.4365 -0.4365 -0.1140 -0.1140 0.8610 0.8610 1.5473 1.5473 1.9485 1.9485 3.1493 3.1493 11.9015 11.9015 12.2057 12.2057 12.8354 12.8354 13.9898 13.9898 14.7878 14.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1406-0.5914 ( 5637 PWs) bands (ev): -11.1377 -11.1377 -10.5028 -10.5028 -0.4972 -0.4972 0.4849 0.4849 1.0622 1.0622 2.2978 2.2978 2.6238 2.6238 3.4012 3.4012 12.7123 12.7123 13.0459 13.0459 13.5623 13.5623 14.2391 14.2391 14.9824 14.9824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1406-0.3357 ( 5616 PWs) bands (ev): -11.4500 -11.4500 -10.7243 -10.7243 -0.7569 -0.7569 1.2572 1.2572 1.7427 1.7427 2.8931 2.8931 3.2163 3.2163 3.6536 3.6536 12.1087 12.1087 12.7784 12.7784 13.5979 13.5979 13.7136 13.7136 14.2394 14.2394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1406-0.0799 ( 5601 PWs) bands (ev): -11.6043 -11.6043 -10.8395 -10.8395 -0.9190 -0.9190 1.7891 1.7891 2.3629 2.3629 3.3018 3.3018 3.4473 3.4473 3.6490 3.6490 11.5666 11.5666 12.3736 12.3736 12.9196 12.9196 12.9967 12.9967 13.7630 13.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0475 0.3517 ( 5627 PWs) bands (ev): -11.4557 -11.4557 -10.7651 -10.7651 -0.7004 -0.7004 1.4657 1.4657 2.0280 2.0280 2.8586 2.8586 3.0026 3.0026 3.3951 3.3951 12.3108 12.3108 13.1026 13.1026 13.4322 13.4322 13.7159 13.7159 14.3899 14.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0475 0.6074 ( 5626 PWs) bands (ev): -11.1204 -11.1204 -10.5162 -10.5162 -0.4051 -0.4051 0.7905 0.7905 1.3512 1.3512 2.0151 2.0151 2.1442 2.1442 3.2296 3.2296 13.0008 13.0008 13.1443 13.1443 13.7155 13.7155 13.8617 13.8617 15.3279 15.3280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0475 0.8632 ( 5649 PWs) bands (ev): -10.6974 -10.6974 -10.2342 -10.2342 -0.2877 -0.2877 0.1251 0.1251 0.8726 0.8726 1.2469 1.2469 1.6154 1.6154 3.0688 3.0688 11.9693 11.9693 12.1272 12.1272 12.5592 12.5592 13.6566 13.6566 15.0586 15.0586 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 0.7545 0.7545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0475 1.1189 ( 5654 PWs) bands (ev): -10.2983 -10.2983 -10.0315 -10.0315 -0.4754 -0.4754 -0.3329 -0.3329 0.5291 0.5291 0.7332 0.7332 1.8074 1.8074 2.8092 2.8092 10.5946 10.5946 10.7751 10.7751 12.3682 12.3682 13.4088 13.4088 14.4544 14.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0475 1.3747 ( 5672 PWs) bands (ev): -10.0433 -10.0433 -10.0126 -10.0126 -0.6054 -0.6054 -0.5130 -0.5130 0.3650 0.3650 0.5317 0.5317 2.2781 2.2781 2.4219 2.4219 10.0717 10.0717 10.0966 10.0966 12.7274 12.7274 12.8733 12.8733 14.3200 14.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0475 1.6304 ( 5661 PWs) bands (ev): -10.2169 -10.2169 -10.0065 -10.0065 -0.5243 -0.5243 -0.4049 -0.4049 0.4650 0.4650 0.6528 0.6528 1.9207 1.9207 2.7229 2.7229 10.3730 10.3730 10.5251 10.5251 12.4151 12.4151 13.2915 13.2915 14.3739 14.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0475-0.9271 ( 5653 PWs) bands (ev): -10.5905 -10.5905 -10.1715 -10.1715 -0.3191 -0.3191 -0.0132 -0.0132 0.7805 0.7805 1.0909 1.0909 1.6011 1.6011 3.0159 3.0159 11.5705 11.5705 11.7582 11.7582 12.4479 12.4479 13.6358 13.6358 14.8673 14.8673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0475-0.6714 ( 5632 PWs) bands (ev): -11.0190 -11.0190 -10.4448 -10.4448 -0.3430 -0.3430 0.6128 0.6128 1.2052 1.2052 1.8062 1.8062 1.9589 1.9589 3.1940 3.1940 12.9037 12.9037 12.9934 12.9934 13.4020 13.4020 13.7189 13.7189 15.4101 15.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0475-0.4156 ( 5623 PWs) bands (ev): -11.3849 -11.3849 -10.7111 -10.7111 -0.6302 -0.6302 1.3127 1.3127 1.8581 1.8581 2.6572 2.6572 2.7863 2.7863 3.3463 3.3463 12.5464 12.5464 13.4123 13.4123 13.7169 13.7169 13.8268 13.8268 14.5796 14.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0475-0.1598 ( 5591 PWs) bands (ev): -11.6027 -11.6027 -10.8791 -10.8791 -0.8542 -0.8542 1.7927 1.7927 2.4364 2.4364 3.3108 3.3108 3.5252 3.5252 3.5857 3.5857 11.6180 11.6180 12.2272 12.2272 12.6323 12.6323 13.0143 13.0143 13.9658 13.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0475 0.0959 ( 5587 PWs) bands (ev): -11.6279 -11.6279 -10.8990 -10.8990 -0.8814 -0.8814 1.8485 1.8485 2.5151 2.5151 3.3857 3.3857 3.6097 3.6097 3.6619 3.6619 11.4683 11.4683 12.0556 12.0556 12.4805 12.4805 12.8561 12.8561 13.8959 13.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357 0.5275 ( 5629 PWs) bands (ev): -11.1829 -11.1829 -10.6211 -10.6211 -0.3959 -0.3959 0.5858 0.5858 1.2990 1.2990 2.3796 2.3796 2.8051 2.8051 3.3069 3.3069 12.5053 12.5053 13.0450 13.0450 13.5315 13.5315 14.1456 14.1457 15.2737 15.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357 0.7832 ( 5640 PWs) bands (ev): -10.8068 -10.8068 -10.3547 -10.3547 -0.3443 -0.3443 -0.0498 -0.0498 0.9673 0.9673 1.7035 1.7035 2.1534 2.1534 3.0343 3.0343 11.8632 11.8632 12.7248 12.7248 12.9355 12.9355 13.8364 13.8364 15.3932 15.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357 1.0390 ( 5640 PWs) bands (ev): -10.4282 -10.4282 -10.1284 -10.1284 -0.5026 -0.5026 -0.3787 -0.3787 0.8120 0.8120 1.0843 1.0843 1.8227 1.8227 2.8198 2.8198 11.1991 11.1991 11.2257 11.2257 12.0257 12.0257 13.5991 13.5991 14.9664 14.9664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357 1.2948 ( 5653 PWs) bands (ev): -10.1671 -10.1671 -10.0327 -10.0327 -0.5608 -0.5608 -0.4436 -0.4436 0.4560 0.4560 0.6859 0.6859 2.0727 2.0727 2.5692 2.5692 10.3902 10.3902 10.4391 10.4391 12.0910 12.0910 13.3102 13.3102 14.3165 14.3166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357 1.5505 ( 5653 PWs) bands (ev): -10.1888 -10.1888 -10.0363 -10.0363 -0.5590 -0.5590 -0.4445 -0.4445 0.4882 0.4882 0.7168 0.7168 2.0372 2.0372 2.5989 2.5989 10.4433 10.4433 10.5015 10.5015 12.0632 12.0632 13.3492 13.3493 14.3763 14.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2357 1.8063 ( 5642 PWs) bands (ev): -10.4716 -10.4716 -10.1510 -10.1510 -0.4855 -0.4855 -0.3542 -0.3542 0.8533 0.8533 1.1512 1.1512 1.8203 1.8203 2.8487 2.8487 11.3127 11.3127 11.3854 11.3854 12.0768 12.0768 13.6224 13.6224 15.0158 15.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357-0.7513 ( 5638 PWs) bands (ev): -10.8563 -10.8563 -10.3879 -10.3879 -0.3325 -0.3325 0.0140 0.0140 0.9812 0.9812 1.7913 1.7913 2.2337 2.2337 3.0612 3.0612 11.9363 11.9363 12.8675 12.8675 13.1022 13.1022 13.9051 13.9051 15.4182 15.4183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357-0.4955 ( 5622 PWs) bands (ev): -11.2244 -11.2244 -10.6521 -10.6521 -0.4209 -0.4209 0.6803 0.6803 1.3741 1.3741 2.4517 2.4517 2.8772 2.8772 3.3529 3.3529 12.5478 12.5478 13.0516 13.0516 13.3755 13.3755 14.1417 14.1417 15.1262 15.1263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357-0.2398 ( 5614 PWs) bands (ev): -11.4793 -11.4793 -10.8482 -10.8482 -0.6274 -0.6274 1.4015 1.4015 2.0495 2.0495 2.9215 2.9215 3.2946 3.2946 3.6581 3.6581 11.9712 11.9712 12.4393 12.4393 13.3737 13.3737 13.5113 13.5113 14.3098 14.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7278 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357 0.0160 ( 5595 PWs) bands (ev): -11.5624 -11.5624 -10.9139 -10.9139 -0.7079 -0.7079 1.6832 1.6832 2.4055 2.4055 3.1650 3.1650 3.4911 3.4911 3.5728 3.5728 11.8346 11.8346 12.1742 12.1742 12.5690 12.5690 13.2590 13.2590 14.2990 14.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2357 0.2717 ( 5617 PWs) bands (ev): -11.4560 -11.4560 -10.8299 -10.8299 -0.6057 -0.6057 1.3252 1.3252 1.9684 1.9684 2.8675 2.8675 3.2603 3.2603 3.6391 3.6391 12.0468 12.0468 12.5153 12.5153 13.4920 13.4920 13.5689 13.5689 14.2590 14.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238 0.7033 ( 5633 PWs) bands (ev): -10.8738 -10.8738 -10.4687 -10.4687 -0.5439 -0.5439 -0.3731 -0.3731 0.9428 0.9428 2.1985 2.1985 2.8782 2.8782 3.3684 3.3684 11.2759 11.2759 12.9592 12.9592 13.9075 13.9075 14.1394 14.1394 15.0167 15.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238 0.9591 ( 5633 PWs) bands (ev): -10.5918 -10.5918 -10.2691 -10.2691 -0.6992 -0.6992 -0.5499 -0.5499 1.0510 1.0510 1.7221 1.7221 2.2553 2.2553 2.9168 2.9168 11.1428 11.1428 12.1781 12.1781 12.6873 12.6873 13.6005 13.6005 15.4509 15.4509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238 1.2148 ( 5639 PWs) bands (ev): -10.3999 -10.3999 -10.1392 -10.1392 -0.5262 -0.5262 -0.4049 -0.4049 0.8173 0.8173 1.0989 1.0989 1.8851 1.8851 2.7403 2.7403 11.1283 11.1283 11.2179 11.2179 11.9160 11.9160 13.6100 13.6100 14.7561 14.7562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238 1.4706 ( 5644 PWs) bands (ev): -10.3585 -10.3585 -10.1116 -10.1116 -0.4259 -0.4259 -0.2753 -0.2753 0.6123 0.6123 0.9075 0.9075 1.8542 1.8542 2.7154 2.7154 11.0024 11.0024 11.0254 11.0254 11.9435 11.9435 13.6248 13.6248 14.4288 14.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.9535 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238 1.7263 ( 5636 PWs) bands (ev): -10.4797 -10.4797 -10.1927 -10.1927 -0.6427 -0.6427 -0.5142 -0.5142 1.0052 1.0052 1.3967 1.3967 2.0051 2.0051 2.8005 2.8005 11.1743 11.1743 11.6266 11.6266 12.1407 12.1407 13.5707 13.5707 15.1900 15.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4238 1.9821 ( 5639 PWs) bands (ev): -10.7271 -10.7271 -10.3635 -10.3635 -0.6635 -0.6635 -0.5024 -0.5024 0.9998 0.9998 2.0041 2.0041 2.5699 2.5699 3.1117 3.1117 11.1595 11.1595 12.6905 12.6905 13.4014 13.4014 13.8658 13.8658 15.1665 15.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238-0.5754 ( 5631 PWs) bands (ev): -11.0195 -11.0195 -10.5762 -10.5762 -0.4095 -0.4095 -0.1469 -0.1469 0.9635 0.9635 2.3152 2.3152 3.1339 3.1339 3.6116 3.6116 11.5021 11.5021 13.0242 13.0242 13.3207 13.3207 14.2830 14.2830 15.5092 15.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238-0.3197 ( 5614 PWs) bands (ev): -11.2612 -11.2612 -10.7606 -10.7606 -0.3469 -0.3469 0.5902 0.5902 1.4137 1.4137 2.4645 2.4645 3.2812 3.2812 3.7491 3.7491 12.0902 12.0902 12.5212 12.5212 13.0891 13.0891 14.0728 14.0728 15.0733 15.0733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238-0.0639 ( 5618 PWs) bands (ev): -11.3786 -11.3786 -10.8527 -10.8527 -0.3983 -0.3983 1.2668 1.2668 1.9801 1.9801 2.7379 2.7379 3.0029 3.0029 3.3050 3.3050 12.5305 12.5305 12.8729 12.8729 13.3665 13.3665 13.7059 13.7059 14.5962 14.5963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238 0.1918 ( 5622 PWs) bands (ev): -11.3385 -11.3385 -10.8211 -10.8211 -0.3761 -0.3761 0.9915 0.9915 1.7421 1.7421 2.5815 2.5815 3.1379 3.1379 3.5764 3.5764 12.2550 12.2550 12.6959 12.6959 13.3052 13.3052 13.9722 13.9722 14.5065 14.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4238 0.4476 ( 5622 PWs) bands (ev): -11.1521 -11.1521 -10.6765 -10.6765 -0.3439 -0.3439 0.1874 0.1874 1.1243 1.1243 2.3912 2.3912 3.2828 3.2828 3.7575 3.7575 11.8155 11.8155 12.6754 12.6754 13.1268 13.1268 14.0878 14.0878 15.6325 15.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930-0.5275 ( 5629 PWs) bands (ev): -10.7473 -10.7473 -10.3858 -10.3858 -0.8873 -0.8873 -0.6702 -0.6702 0.9669 0.9669 2.1840 2.1840 2.9355 2.9355 3.4285 3.4285 10.8900 10.8900 12.7734 12.7734 14.0698 14.0698 14.2859 14.2859 14.5252 14.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930-0.2717 ( 5642 PWs) bands (ev): -10.6726 -10.6726 -10.2826 -10.2826 -0.5541 -0.5541 -0.4075 -0.4075 0.9586 0.9586 1.7209 1.7209 2.2164 2.2164 2.9948 2.9948 11.4103 11.4103 12.3285 12.3285 12.7895 12.7895 13.6931 13.6931 15.4846 15.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930-0.0160 ( 5650 PWs) bands (ev): -10.6497 -10.6497 -10.2428 -10.2428 -0.2625 -0.2625 0.0690 0.0690 0.8332 0.8332 1.2435 1.2435 1.6745 1.6745 2.9450 2.9450 11.9431 11.9431 11.9713 11.9713 12.2629 12.2629 13.7495 13.7495 14.8661 14.8662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.7265 0.7265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930 0.2398 ( 5640 PWs) bands (ev): -10.6673 -10.6673 -10.2738 -10.2738 -0.5002 -0.5002 -0.3467 -0.3467 0.9557 0.9557 1.6278 1.6278 2.1232 2.1232 2.9770 2.9770 11.4928 11.4928 12.2604 12.2604 12.6811 12.6811 13.6917 13.6917 15.4217 15.4217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930 0.4955 ( 5628 PWs) bands (ev): -10.7346 -10.7346 -10.3702 -10.3702 -0.8653 -0.8653 -0.6594 -0.6594 0.9672 0.9672 2.1627 2.1627 2.8511 2.8511 3.3527 3.3527 10.9344 10.9344 12.7367 12.7367 13.8747 13.8747 14.1731 14.1731 14.6637 14.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930 0.7513 ( 5623 PWs) bands (ev): -10.8593 -10.8593 -10.5071 -10.5071 -0.8335 -0.8335 -0.5680 -0.5680 0.9563 0.9563 2.2048 2.2048 3.3707 3.3707 3.8544 3.8544 10.8024 10.8024 13.0203 13.0203 13.3443 13.3443 14.5722 14.5722 15.5974 15.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930-1.8063 ( 5628 PWs) bands (ev): -11.0060 -11.0060 -10.6421 -10.6421 -0.4012 -0.4012 -0.1371 -0.1371 1.0475 1.0475 2.1771 2.1771 3.2728 3.2728 3.7730 3.7730 11.2285 11.2285 12.8749 12.8749 13.3637 13.3637 14.3486 14.3486 15.8263 15.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930-1.5505 ( 5631 PWs) bands (ev): -11.1073 -11.1073 -10.7286 -10.7286 -0.1055 -0.1055 0.5864 0.5864 1.4610 1.4610 2.1946 2.1946 2.6527 2.6527 3.1085 3.1085 12.1666 12.1666 13.2493 13.2493 13.4904 13.4904 14.4424 14.4424 15.2855 15.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930-1.2948 ( 5634 PWs) bands (ev): -11.1138 -11.1138 -10.7341 -10.7341 -0.0933 -0.0933 0.6726 0.6726 1.5038 1.5038 2.2142 2.2142 2.5826 2.5826 3.0194 3.0194 12.3062 12.3062 13.1975 13.1975 13.5750 13.5750 14.3683 14.3683 15.3308 15.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930-1.0390 ( 5631 PWs) bands (ev): -11.0225 -11.0225 -10.6564 -10.6564 -0.3423 -0.3423 -0.0619 -0.0619 1.0827 1.0827 2.1748 2.1748 3.2116 3.2116 3.7132 3.7132 11.3212 11.3212 12.8915 12.8915 13.3984 13.3984 14.3798 14.3798 15.7034 15.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8930-0.7832 ( 5621 PWs) bands (ev): -10.8777 -10.8777 -10.5251 -10.5251 -0.7965 -0.7965 -0.5299 -0.5299 0.9564 0.9564 2.2012 2.2012 3.3983 3.3983 3.8835 3.8835 10.8242 10.8242 13.0601 13.0601 13.2328 13.2328 14.4937 14.4937 15.7957 15.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049-0.3517 ( 5633 PWs) bands (ev): -10.9200 -10.9200 -10.4136 -10.4136 -0.6019 -0.6019 -0.3356 -0.3356 0.7528 0.7528 2.3546 2.3546 2.9042 2.9042 3.4385 3.4385 11.5357 11.5357 12.9174 12.9174 13.7856 13.7856 14.2317 14.2317 14.8813 14.8813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049-0.0959 ( 5635 PWs) bands (ev): -10.9628 -10.9628 -10.4088 -10.4088 -0.3380 -0.3380 0.3853 0.3853 1.0764 1.0764 1.7620 1.7620 2.0683 2.0683 3.1855 3.1855 12.5541 12.5541 13.0404 13.0404 13.1614 13.1614 13.8461 13.8461 15.4159 15.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049 0.1598 ( 5631 PWs) bands (ev): -10.9560 -10.9560 -10.4091 -10.4091 -0.3744 -0.3744 0.2047 0.2047 0.9752 0.9752 1.9095 1.9095 2.2789 2.2789 3.2074 3.2074 12.3083 12.3083 13.0193 13.0193 13.2581 13.2581 14.0117 14.0117 15.4437 15.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049 0.4156 ( 5629 PWs) bands (ev): -10.9046 -10.9046 -10.4174 -10.4174 -0.7050 -0.7050 -0.4682 -0.4682 0.7352 0.7352 2.4134 2.4134 3.0826 3.0826 3.5738 3.5738 11.3103 11.3103 12.8997 12.8997 13.9425 13.9425 14.1346 14.1346 14.8948 14.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049 0.6714 ( 5623 PWs) bands (ev): -10.8450 -10.8450 -10.4509 -10.4509 -0.9983 -0.9983 -0.6991 -0.6991 0.8365 0.8365 2.3365 2.3365 3.4934 3.4934 3.9611 3.9611 10.7057 10.7057 12.9708 12.9708 13.5061 13.5061 14.3633 14.3633 15.5306 15.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049 0.9271 ( 5629 PWs) bands (ev): -10.8133 -10.8133 -10.5105 -10.5105 -0.8466 -0.8466 -0.4878 -0.4878 1.0282 1.0282 2.1104 2.1104 3.1961 3.1961 3.6921 3.6921 10.6858 10.6858 13.2731 13.2731 13.5598 13.5598 14.9111 14.9112 15.0885 15.0886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049-1.6304 ( 5639 PWs) bands (ev): -10.8119 -10.8119 -10.5664 -10.5664 -0.2869 -0.2869 0.0186 0.0186 1.2302 1.2302 1.8325 1.8325 2.4634 2.4634 2.9403 2.9403 11.2804 11.2804 12.9909 12.9909 13.8627 13.8627 14.2083 14.2083 15.5236 15.5242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049-1.3747 ( 5641 PWs) bands (ev): -10.8153 -10.8153 -10.5848 -10.5848 0.0438 0.0438 0.3532 0.3532 1.2231 1.2231 1.7694 1.7694 2.0647 2.0647 2.5516 2.5516 12.0241 12.0241 12.3053 12.3053 13.5815 13.5815 14.2530 14.2530 15.3449 15.3450 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 0.0519 0.0519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049-1.1189 ( 5629 PWs) bands (ev): -10.8107 -10.8107 -10.5549 -10.5549 -0.4473 -0.4473 -0.1178 -0.1178 1.1792 1.1792 1.9128 1.9128 2.6446 2.6446 3.1407 3.1407 11.0793 11.0793 13.1449 13.1449 13.9102 13.9102 14.2491 14.2491 15.3924 15.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049-0.8632 ( 5626 PWs) bands (ev): -10.8178 -10.8178 -10.4944 -10.4944 -0.9302 -0.9302 -0.5782 -0.5782 0.9792 0.9792 2.1698 2.1698 3.3349 3.3349 3.8227 3.8227 10.6315 10.6315 13.2018 13.2018 13.4890 13.4890 14.7561 14.7561 15.2847 15.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7049-0.6074 ( 5618 PWs) bands (ev): -10.8583 -10.8583 -10.4396 -10.4396 -0.9599 -0.9599 -0.6843 -0.6843 0.7953 0.7953 2.3816 2.3816 3.4510 3.4510 3.9160 3.9160 10.8064 10.8064 12.9265 12.9265 13.5965 13.5965 14.3023 14.3023 15.3612 15.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168-0.1758 ( 5627 PWs) bands (ev): -11.2273 -11.2273 -10.5645 -10.5645 -0.5578 -0.5578 0.6727 0.6727 1.2028 1.2028 2.4689 2.4689 2.7967 2.7967 3.4660 3.4660 12.7797 12.7797 13.0281 13.0281 13.5593 13.5593 14.1087 14.1087 14.8090 14.8090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168 0.0799 ( 5630 PWs) bands (ev): -11.2502 -11.2502 -10.5765 -10.5765 -0.5622 -0.5622 0.9466 0.9466 1.4654 1.4654 2.3028 2.3028 2.5174 2.5174 3.3912 3.3912 12.8575 12.8575 13.3996 13.3996 13.7267 13.7267 14.0853 14.0853 14.9372 14.9372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168 0.3357 ( 5625 PWs) bands (ev): -11.1547 -11.1547 -10.5281 -10.5281 -0.5753 -0.5753 0.1397 0.1397 0.7867 0.7867 2.6582 2.6582 3.2248 3.2248 3.7125 3.7125 12.1652 12.1652 12.8414 12.8414 13.3120 13.3120 13.9460 13.9460 14.6824 14.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168 0.5914 ( 5631 PWs) bands (ev): -10.9746 -10.9746 -10.4500 -10.4500 -0.7911 -0.7911 -0.4727 -0.4727 0.6112 0.6112 2.5795 2.5795 3.4616 3.4616 3.9177 3.9177 11.2075 11.2075 13.0125 13.0125 13.5244 13.5245 13.8516 13.8516 14.9241 14.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168 0.8472 ( 5624 PWs) bands (ev): -10.7712 -10.7712 -10.3901 -10.3901 -0.9481 -0.9481 -0.6078 -0.6078 0.8742 0.8742 2.2590 2.2590 3.0278 3.0278 3.5169 3.5169 10.7561 10.7561 13.0936 13.0936 14.1434 14.1434 14.2521 14.2521 14.8508 14.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168 1.1029 ( 5631 PWs) bands (ev): -10.6018 -10.6018 -10.3790 -10.3790 -0.6901 -0.6901 -0.3330 -0.3330 1.1725 1.1725 1.6916 1.6916 2.3346 2.3346 2.8303 2.8303 10.8903 10.8903 12.3479 12.3479 13.1884 13.1885 14.0424 14.0424 15.3310 15.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168-1.4546 ( 5624 PWs) bands (ev): -10.5048 -10.5048 -10.4044 -10.4044 -0.1693 -0.1693 -0.0187 -0.0187 0.9796 0.9796 1.2631 1.2631 2.0433 2.0433 2.3756 2.3756 11.4394 11.4394 11.6591 11.6591 12.7181 12.7181 13.3209 13.3209 15.2762 15.2762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5168-1.1988 ( 5633 PWs) bands (ev): -10.5544 -10.5544 -10.3871 -10.3871 -0.4966 -0.4966 -0.1750 -0.1750 1.1884 1.1884 1.4477 1.4477 2.1492 2.1492 2.6072 2.6072 11.0705 11.0705 12.0531 12.0531 12.9103 12.9103 13.7845 13.7845 15.2003 15.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168-0.9431 ( 5628 PWs) bands (ev): -10.7014 -10.7014 -10.3797 -10.3797 -0.9029 -0.9029 -0.5450 -0.5450 1.0009 1.0009 2.0804 2.0804 2.7623 2.7623 3.2648 3.2648 10.7391 10.7391 12.8853 12.8853 13.8268 13.8268 14.2080 14.2080 15.0972 15.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168-0.6873 ( 5630 PWs) bands (ev): -10.8975 -10.8975 -10.4230 -10.4230 -0.8875 -0.8875 -0.5779 -0.5779 0.6834 0.6834 2.4829 2.4829 3.3665 3.3665 3.8313 3.8313 10.9711 10.9711 13.1085 13.1085 13.7938 13.7939 14.0279 14.0279 15.0453 15.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5168-0.4316 ( 5625 PWs) bands (ev): -11.0941 -11.0941 -10.4998 -10.4998 -0.6281 -0.6281 -0.1417 -0.1417 0.6421 0.6421 2.6685 2.6685 3.3940 3.3940 3.8536 3.8536 11.7591 11.7591 12.8645 12.8645 13.2796 13.2796 13.8518 13.8518 14.7192 14.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3287-0.0000 ( 5625 PWs) bands (ev): -11.4805 -11.4805 -10.7320 -10.7320 -0.8052 -0.8052 1.5164 1.5164 2.0372 2.0372 2.8462 2.8462 2.9957 2.9957 3.5160 3.5160 12.1768 12.1768 13.2024 13.2024 13.5940 13.5940 13.7807 13.7807 13.9094 13.9094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3287 0.2558 ( 5615 PWs) bands (ev): -11.3973 -11.3973 -10.6755 -10.6755 -0.7282 -0.7282 0.9767 0.9767 1.4248 1.4248 2.8687 2.8687 3.3013 3.3013 3.7549 3.7549 12.1598 12.1598 12.7756 12.7756 13.3620 13.3620 13.7522 13.7522 14.4712 14.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3287 0.5115 ( 5620 PWs) bands (ev): -11.1685 -11.1685 -10.5280 -10.5280 -0.6011 -0.6011 0.1517 0.1517 0.7543 0.7543 2.7041 2.7041 3.2827 3.2827 3.7655 3.7655 12.1361 12.1361 12.9369 12.9369 13.1368 13.1368 14.1947 14.1947 14.2814 14.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3287 0.7673 ( 5636 PWs) bands (ev): -10.8543 -10.8543 -10.3504 -10.3504 -0.6869 -0.6869 -0.3718 -0.3718 0.7129 0.7129 2.2675 2.2675 2.7438 2.7438 3.3668 3.3668 11.3976 11.3976 12.9855 12.9855 13.5366 13.5366 14.6454 14.6454 14.9562 14.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3287 1.0230 ( 5640 PWs) bands (ev): -10.5400 -10.5400 -10.2195 -10.2195 -0.7404 -0.7404 -0.4658 -0.4658 1.0048 1.0048 1.5370 1.5370 2.1138 2.1138 2.9092 2.9092 11.0539 11.0539 11.7730 11.7730 12.6188 12.6188 14.0478 14.0478 15.1941 15.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3287 1.2788 ( 5637 PWs) bands (ev): -10.3053 -10.3053 -10.1958 -10.1958 -0.4925 -0.4925 -0.3110 -0.3110 0.7919 0.7919 0.9354 0.9354 2.0658 2.0658 2.4756 2.4756 10.8741 10.8741 10.9666 10.9666 12.3294 12.3294 13.1470 13.1470 14.9656 14.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2812 0.3517 ( 5617 PWs) bands (ev): -11.3031 -11.3031 -10.6583 -10.6583 -0.5842 -0.5842 0.5924 0.5924 1.1987 1.1987 2.7346 2.7346 3.3527 3.3527 3.7910 3.7910 12.3093 12.3093 12.6899 12.6899 12.9367 12.9367 13.7227 13.7227 14.9323 14.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812 0.6074 ( 5633 PWs) bands (ev): -11.0375 -11.0375 -10.4845 -10.4845 -0.5478 -0.5478 -0.1525 -0.1525 0.7508 0.7508 2.5057 2.5057 3.1155 3.1155 3.6054 3.6054 11.7953 11.7953 12.8681 12.8681 13.6652 13.6652 13.9529 13.9529 15.1100 15.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812 0.8632 ( 5629 PWs) bands (ev): -10.7209 -10.7209 -10.3047 -10.3047 -0.7061 -0.7061 -0.4960 -0.4960 0.8870 0.8870 1.9979 1.9979 2.4912 2.4912 3.1455 3.1455 11.2460 11.2460 12.5550 12.5550 13.2183 13.2183 13.9422 13.9422 15.3026 15.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812 1.1189 ( 5648 PWs) bands (ev): -10.4446 -10.4446 -10.1901 -10.1901 -0.6553 -0.6553 -0.4459 -0.4459 0.9980 0.9980 1.2880 1.2880 1.9867 1.9867 2.7490 2.7490 11.0638 11.0638 11.4396 11.4396 12.1971 12.1971 13.7809 13.7809 14.7055 14.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2812 1.3747 ( 5644 PWs) bands (ev): -10.3013 -10.3013 -10.1664 -10.1664 -0.3987 -0.3987 -0.2824 -0.2824 0.6343 0.6343 0.8769 0.8769 2.0361 2.0361 2.4945 2.4945 10.8908 10.8908 10.9333 10.9333 12.0833 12.0833 13.4426 13.4426 14.2216 14.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812 1.6304 ( 5644 PWs) bands (ev): -10.3922 -10.3922 -10.1768 -10.1768 -0.5929 -0.5929 -0.3950 -0.3950 0.9131 0.9131 1.1417 1.1417 1.9651 1.9651 2.6655 2.6655 11.0214 11.0214 11.2381 11.2381 12.0863 12.0863 13.7426 13.7426 14.4661 14.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812-0.9271 ( 5638 PWs) bands (ev): -10.6445 -10.6445 -10.2677 -10.2677 -0.7255 -0.7255 -0.5146 -0.5146 0.9528 0.9528 1.8242 1.8242 2.3265 2.3265 3.0367 3.0367 11.1776 11.1776 12.2680 12.2680 12.9268 12.9268 13.8322 13.8322 15.4060 15.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812-0.6714 ( 5630 PWs) bands (ev): -10.9597 -10.9597 -10.4370 -10.4370 -0.5807 -0.5807 -0.2819 -0.2819 0.7429 0.7429 2.4101 2.4101 2.9794 2.9794 3.4966 3.4966 11.6152 11.6152 12.9192 12.9192 13.8136 13.8136 14.1168 14.1168 14.9865 14.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812-0.4156 ( 5620 PWs) bands (ev): -11.2460 -11.2460 -10.6196 -10.6196 -0.5557 -0.5557 0.3815 0.3815 1.0321 1.0321 2.6946 2.6946 3.3497 3.3497 3.7959 3.7959 12.4063 12.4063 12.5134 12.5134 12.9922 12.9922 13.7438 13.7438 15.0347 15.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812-0.1598 ( 5608 PWs) bands (ev): -11.4231 -11.4231 -10.7419 -10.7419 -0.6717 -0.6717 1.2140 1.2140 1.7670 1.7670 2.8220 2.8220 3.1549 3.1549 3.5714 3.5714 12.2387 12.2387 12.8036 12.8036 13.5605 13.5606 13.7962 13.7962 14.2665 14.2665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2812 0.0959 ( 5623 PWs) bands (ev): -11.4439 -11.4439 -10.7567 -10.7567 -0.6898 -0.6898 1.3671 1.3671 1.9225 1.9225 2.8445 2.8445 3.0652 3.0652 3.4716 3.4716 12.2775 12.2775 12.9237 12.9237 13.6253 13.6254 13.7229 13.7229 14.2610 14.2611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 0.5275 ( 5629 PWs) bands (ev): -11.1829 -11.1829 -10.6211 -10.6211 -0.3959 -0.3959 0.5858 0.5858 1.2990 1.2990 2.3796 2.3796 2.8051 2.8051 3.3069 3.3069 12.5053 12.5053 13.0450 13.0450 13.5315 13.5315 14.1456 14.1457 15.2739 15.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 0.7832 ( 5640 PWs) bands (ev): -10.8068 -10.8068 -10.3547 -10.3547 -0.3443 -0.3443 -0.0498 -0.0498 0.9673 0.9673 1.7035 1.7035 2.1534 2.1534 3.0343 3.0343 11.8632 11.8632 12.7248 12.7248 12.9355 12.9355 13.8364 13.8364 15.3932 15.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 1.0390 ( 5640 PWs) bands (ev): -10.4282 -10.4282 -10.1284 -10.1284 -0.5026 -0.5026 -0.3787 -0.3787 0.8120 0.8120 1.0843 1.0843 1.8227 1.8227 2.8198 2.8198 11.1991 11.1991 11.2257 11.2257 12.0257 12.0257 13.5991 13.5991 14.9664 14.9664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 1.2948 ( 5653 PWs) bands (ev): -10.1671 -10.1671 -10.0327 -10.0327 -0.5608 -0.5608 -0.4436 -0.4436 0.4560 0.4560 0.6859 0.6859 2.0727 2.0727 2.5692 2.5692 10.3902 10.3902 10.4391 10.4391 12.0910 12.0910 13.3101 13.3102 14.3164 14.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 1.5505 ( 5653 PWs) bands (ev): -10.1888 -10.1888 -10.0363 -10.0363 -0.5590 -0.5590 -0.4445 -0.4445 0.4882 0.4882 0.7168 0.7168 2.0372 2.0372 2.5989 2.5989 10.4433 10.4433 10.5015 10.5015 12.0632 12.0632 13.3493 13.3493 14.3763 14.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0930 1.8063 ( 5642 PWs) bands (ev): -10.4716 -10.4716 -10.1510 -10.1510 -0.4855 -0.4855 -0.3542 -0.3542 0.8533 0.8533 1.1512 1.1512 1.8203 1.8203 2.8487 2.8487 11.3127 11.3127 11.3854 11.3854 12.0768 12.0768 13.6224 13.6224 15.0159 15.0160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930-0.7513 ( 5638 PWs) bands (ev): -10.8563 -10.8563 -10.3879 -10.3879 -0.3325 -0.3325 0.0140 0.0140 0.9812 0.9812 1.7913 1.7913 2.2337 2.2337 3.0612 3.0612 11.9363 11.9363 12.8675 12.8675 13.1022 13.1022 13.9051 13.9051 15.4181 15.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9721 0.9721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930-0.4955 ( 5622 PWs) bands (ev): -11.2244 -11.2244 -10.6521 -10.6521 -0.4209 -0.4209 0.6803 0.6803 1.3741 1.3741 2.4517 2.4517 2.8772 2.8772 3.3529 3.3529 12.5478 12.5478 13.0516 13.0516 13.3755 13.3755 14.1417 14.1417 15.1262 15.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930-0.2398 ( 5614 PWs) bands (ev): -11.4793 -11.4793 -10.8482 -10.8482 -0.6274 -0.6274 1.4015 1.4015 2.0495 2.0495 2.9215 2.9215 3.2946 3.2946 3.6581 3.6581 11.9712 11.9712 12.4393 12.4393 13.3737 13.3737 13.5113 13.5113 14.3098 14.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7278 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 0.0160 ( 5595 PWs) bands (ev): -11.5624 -11.5624 -10.9139 -10.9139 -0.7079 -0.7079 1.6832 1.6832 2.4055 2.4055 3.1650 3.1650 3.4911 3.4911 3.5728 3.5728 11.8346 11.8346 12.1742 12.1742 12.5690 12.5690 13.2590 13.2590 14.2990 14.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0930 0.2717 ( 5617 PWs) bands (ev): -11.4560 -11.4560 -10.8299 -10.8299 -0.6057 -0.6057 1.3252 1.3252 1.9684 1.9684 2.8675 2.8675 3.2603 3.2603 3.6391 3.6391 12.0468 12.0468 12.5153 12.5153 13.4920 13.4920 13.5689 13.5689 14.2591 14.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0951 0.7033 ( 5648 PWs) bands (ev): -10.9072 -10.9072 -10.4809 -10.4809 -0.1505 -0.1505 0.4577 0.4577 1.1325 1.1325 1.7872 1.7872 1.9510 1.9510 2.8708 2.8708 12.4168 12.4168 12.5404 12.5404 13.3226 13.3226 14.1385 14.1385 15.1297 15.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0951 0.9591 ( 5632 PWs) bands (ev): -10.4948 -10.4948 -10.1923 -10.1923 -0.3045 -0.3045 -0.1007 -0.1007 0.7116 0.7116 1.0743 1.0743 1.7687 1.7687 2.7689 2.7689 11.4580 11.4580 11.5122 11.5122 11.9822 11.9822 13.8012 13.8012 14.4258 14.4258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5439 0.5439 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0951 1.2148 ( 5661 PWs) bands (ev): -10.1595 -10.1595 -10.0208 -10.0208 -0.5560 -0.5560 -0.4204 -0.4204 0.4045 0.4045 0.6576 0.6576 2.0657 2.0657 2.5817 2.5817 10.3561 10.3561 10.4061 10.4061 12.1046 12.1046 13.1533 13.1533 14.6098 14.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0951 1.4706 ( 5666 PWs) bands (ev): -10.0569 -10.0569 -10.0100 -10.0100 -0.6160 -0.6160 -0.4846 -0.4846 0.3350 0.3350 0.5732 0.5732 2.2423 2.2423 2.4495 2.4495 10.1278 10.1278 10.1500 10.1500 12.3724 12.3724 12.7402 12.7402 14.8590 14.8590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0951 1.7263 ( 5652 PWs) bands (ev): -10.3097 -10.3097 -10.0849 -10.0849 -0.4441 -0.4441 -0.2925 -0.2925 0.5360 0.5360 0.8255 0.8255 1.8897 1.8897 2.6901 2.6901 10.8250 10.8250 10.8659 10.8659 11.9677 11.9677 13.5423 13.5423 14.4075 14.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7762 0.7762 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0951 1.9821 ( 5642 PWs) bands (ev): -10.6992 -10.6992 -10.3294 -10.3294 -0.1867 -0.1867 0.1533 0.1533 0.9079 0.9079 1.3984 1.3984 1.7749 1.7749 2.8244 2.8244 12.0665 12.0665 12.1119 12.1119 12.4071 12.4071 13.9462 13.9463 14.7243 14.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0951-0.5754 ( 5629 PWs) bands (ev): -11.1038 -11.1038 -10.6321 -10.6321 -0.2083 -0.2083 0.7874 0.7874 1.4202 1.4202 2.2180 2.2180 2.2531 2.2531 2.9339 2.9339 12.7682 12.7682 12.8565 12.8565 13.9196 13.9196 14.2069 14.2069 15.2483 15.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0951-0.3197 ( 5606 PWs) bands (ev): -11.4145 -11.4145 -10.8821 -10.8821 -0.4277 -0.4277 1.3639 1.3639 2.0994 2.0994 2.8114 2.8114 3.1226 3.1226 3.2915 3.2915 12.5048 12.5048 12.7738 12.7739 13.0378 13.0378 13.8282 13.8282 14.6061 14.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0951-0.0639 ( 5606 PWs) bands (ev): -11.5602 -11.5602 -11.0029 -11.0029 -0.5608 -0.5608 1.6145 1.6145 2.5382 2.5382 3.0874 3.0874 3.6781 3.6781 3.7267 3.7267 11.7141 11.7141 11.7879 11.7879 12.3483 12.3483 13.2022 13.2022 14.4966 14.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0951 0.1918 ( 5607 PWs) bands (ev): -11.5108 -11.5108 -10.9617 -10.9617 -0.5143 -0.5143 1.5346 1.5346 2.3789 2.3789 2.9854 2.9854 3.4776 3.4776 3.5551 3.5551 12.0342 12.0342 12.1422 12.1422 12.5887 12.5887 13.5091 13.5091 14.6155 14.6160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0255 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0951 0.4476 ( 5617 PWs) bands (ev): -11.2763 -11.2763 -10.7694 -10.7694 -0.3162 -0.3162 1.1044 1.1044 1.7592 1.7592 2.5613 2.5613 2.6864 2.6864 3.0601 3.0601 12.7789 12.7789 13.3510 13.3510 13.5668 13.5668 13.7210 13.7210 15.1318 15.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832 0.8792 ( 5640 PWs) bands (ev): -10.6038 -10.6038 -10.3224 -10.3224 -0.3943 -0.3943 -0.1889 -0.1889 1.0502 1.0502 1.4368 1.4368 2.0329 2.0329 2.7234 2.7234 11.3633 11.3633 12.1049 12.1049 12.5334 12.5334 13.8894 13.8894 14.7979 14.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2832 1.1349 ( 5651 PWs) bands (ev): -10.2917 -10.2917 -10.0938 -10.0938 -0.5455 -0.5455 -0.4210 -0.4210 0.6679 0.6679 0.9098 0.9098 1.9545 1.9545 2.6487 2.6487 10.8100 10.8100 10.8353 10.8353 11.9240 11.9240 13.6068 13.6068 14.3469 14.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832 1.3907 ( 5665 PWs) bands (ev): -10.1553 -10.1553 -10.0052 -10.0052 -0.5636 -0.5636 -0.4354 -0.4354 0.4018 0.4018 0.6324 0.6324 2.0442 2.0442 2.6145 2.6145 10.2876 10.2876 10.3760 10.3760 12.2446 12.2446 13.0931 13.0931 14.7769 14.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2832 1.6464 ( 5659 PWs) bands (ev): -10.2628 -10.2628 -10.0742 -10.0742 -0.5503 -0.5503 -0.4328 -0.4328 0.6174 0.6174 0.8529 0.8529 1.9691 1.9691 2.6422 2.6422 10.7003 10.7003 10.7384 10.7384 11.9510 11.9510 13.5420 13.5420 14.3660 14.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9221 0.9221 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832 1.9022 ( 5635 PWs) bands (ev): -10.5592 -10.5592 -10.2883 -10.2883 -0.4261 -0.4261 -0.2296 -0.2296 1.0169 1.0169 1.3674 1.3674 1.9919 1.9919 2.7097 2.7097 11.3249 11.3249 11.9282 11.9282 12.3677 12.3677 13.8465 13.8465 14.7033 14.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832 2.1579 ( 5642 PWs) bands (ev): -10.9265 -10.9265 -10.5790 -10.5790 -0.1591 -0.1591 0.1868 0.1868 1.2180 1.2180 1.9463 1.9463 2.4677 2.4677 2.9447 2.9447 11.7136 11.7136 13.0542 13.0542 13.8247 13.8247 14.2281 14.2281 15.4042 15.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832-0.3996 ( 5624 PWs) bands (ev): -11.2477 -11.2477 -10.8469 -10.8469 -0.1595 -0.1595 0.8288 0.8288 1.6790 1.6790 2.3734 2.3734 2.9954 2.9954 3.4685 3.4685 12.3205 12.3205 12.6671 12.6671 13.4731 13.4732 14.1632 14.1632 14.6864 14.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832-0.1439 ( 5617 PWs) bands (ev): -11.4365 -11.4365 -11.0087 -11.0087 -0.2722 -0.2722 1.2998 1.2998 2.2512 2.2512 2.7716 2.7716 3.3817 3.3817 3.6893 3.6893 11.8217 11.8217 12.5201 12.5201 12.7863 12.7863 13.7108 13.7108 14.4954 14.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832 0.1119 ( 5615 PWs) bands (ev): -11.4481 -11.4481 -11.0187 -11.0187 -0.2808 -0.2808 1.3255 1.3255 2.3087 2.3087 2.8009 2.8009 3.4208 3.4208 3.6768 3.6768 11.8268 11.8268 12.4060 12.4060 12.7357 12.7357 13.7044 13.7044 14.5565 14.5566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832 0.3676 ( 5618 PWs) bands (ev): -11.2799 -11.2799 -10.8743 -10.8743 -0.1745 -0.1745 0.9091 0.9091 1.7523 1.7523 2.4228 2.4228 3.0566 3.0566 3.5244 3.5244 12.2965 12.2965 12.6162 12.6162 13.4729 13.4729 14.0000 14.0000 14.5980 14.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2832 0.6234 ( 5637 PWs) bands (ev): -10.9713 -10.9713 -10.6158 -10.6158 -0.1404 -0.1404 0.2573 0.2573 1.2555 1.2555 2.0121 2.0121 2.5330 2.5330 3.0024 3.0024 11.7853 11.7853 13.1390 13.1390 13.8122 13.8122 14.3005 14.3005 15.4512 15.4514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0336-0.3517 ( 5645 PWs) bands (ev): -10.5050 -10.5050 -10.2098 -10.2098 -0.7002 -0.7002 -0.4864 -0.4864 1.0270 1.0270 1.4586 1.4586 2.0589 2.0589 2.8389 2.8389 11.0966 11.0966 11.6855 11.6855 12.3862 12.3862 13.7876 13.7876 14.9896 14.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.0336-0.0959 ( 5649 PWs) bands (ev): -10.3977 -10.3977 -10.0795 -10.0795 -0.4522 -0.4522 -0.2975 -0.2975 0.6793 0.6793 0.8923 0.8923 1.7314 1.7314 2.8794 2.8794 10.9353 10.9353 11.1021 11.1021 12.2739 12.2739 13.5798 13.5798 14.5964 14.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.0336 0.1598 ( 5644 PWs) bands (ev): -10.4133 -10.4133 -10.0990 -10.0990 -0.5039 -0.5039 -0.3637 -0.3637 0.7768 0.7768 0.9929 0.9929 1.7733 1.7733 2.8678 2.8678 11.0463 11.0463 11.1465 11.1465 12.1842 12.1842 13.6567 13.6567 14.6577 14.6577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.0336 0.4156 ( 5635 PWs) bands (ev): -10.5494 -10.5494 -10.2613 -10.2613 -0.7392 -0.7392 -0.4889 -0.4889 1.0723 1.0723 1.6177 1.6177 2.1985 2.1985 2.8558 2.8558 11.0190 11.0190 11.9770 11.9770 12.6554 12.6554 13.8379 13.8379 15.1318 15.1318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6365 0.6365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0336 0.6714 ( 5631 PWs) bands (ev): -10.7781 -10.7781 -10.5086 -10.5086 -0.6413 -0.6413 -0.2961 -0.2961 1.1249 1.1249 1.9750 1.9750 2.7682 2.7682 3.2672 3.2672 10.8916 10.8916 13.1425 13.1425 13.9380 13.9380 14.2486 14.2486 15.2029 15.2030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0336 0.9271 ( 5623 PWs) bands (ev): -11.0296 -11.0296 -10.7581 -10.7581 -0.2078 -0.2078 0.1276 0.1276 1.2422 1.2422 2.0010 2.0010 3.2081 3.2081 3.7401 3.7401 11.3009 11.3009 12.6391 12.6391 13.7400 13.7400 14.4403 14.4403 15.6503 15.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0336-1.6304 ( 5622 PWs) bands (ev): -11.2150 -11.2150 -10.9343 -10.9343 0.0287 0.0287 0.7348 0.7348 1.6821 1.6821 2.2251 2.2251 3.1312 3.1312 3.6493 3.6493 12.1235 12.1235 12.3299 12.3299 13.6666 13.6666 14.1528 14.1528 14.6139 14.6139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0336-1.3747 ( 5624 PWs) bands (ev): -11.2708 -11.2708 -10.9866 -10.9866 0.0449 0.0449 1.0015 1.0015 2.0267 2.0267 2.4421 2.4421 3.0460 3.0460 3.2439 3.2439 12.6954 12.6954 12.9342 12.9342 13.1559 13.1559 13.6152 13.6152 14.6223 14.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0336-1.1189 ( 5624 PWs) bands (ev): -11.1790 -11.1790 -10.9004 -10.9004 0.0061 0.0061 0.5792 0.5792 1.5570 1.5570 2.1258 2.1258 3.2032 3.2032 3.7356 3.7356 11.9298 11.9298 12.2361 12.2361 13.6549 13.6549 14.3667 14.3667 14.8351 14.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0336-0.8632 ( 5631 PWs) bands (ev): -10.9696 -10.9696 -10.7000 -10.7000 -0.3264 -0.3264 0.0079 0.0079 1.1832 1.1832 1.9951 1.9951 3.1339 3.1339 3.6604 3.6604 11.1454 11.1454 12.9229 12.9229 13.6821 13.6821 14.5811 14.5811 15.5676 15.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0336-0.6074 ( 5620 PWs) bands (ev): -10.7154 -10.7154 -10.4433 -10.4433 -0.7052 -0.7052 -0.3728 -0.3728 1.1213 1.1213 1.9372 1.9372 2.6272 2.6272 3.1217 3.1217 10.8787 10.8787 12.8920 12.8920 13.7970 13.7970 14.0759 14.0759 15.1969 15.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455-0.1758 ( 5636 PWs) bands (ev): -10.6891 -10.6891 -10.2237 -10.2237 -0.4497 -0.4497 -0.1670 -0.1670 0.8667 0.8667 1.4549 1.4549 1.8848 1.8848 3.1153 3.1153 11.7977 11.7977 12.0089 12.0089 12.7164 12.7164 13.9706 13.9706 14.7276 14.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1434 0.1434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455 0.0799 ( 5652 PWs) bands (ev): -10.6844 -10.6844 -10.2070 -10.2070 -0.3453 -0.3453 0.0258 0.0258 0.8825 0.8825 1.2293 1.2293 1.6446 1.6446 3.1247 3.1247 11.8473 11.8473 12.0293 12.0293 12.7132 12.7132 13.7416 13.7416 14.6461 14.6461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455 0.3357 ( 5632 PWs) bands (ev): -10.7065 -10.7065 -10.2788 -10.2788 -0.7094 -0.7094 -0.4526 -0.4526 0.8575 0.8575 1.9274 1.9274 2.3974 2.3974 3.1396 3.1396 11.2625 11.2625 12.4275 12.4275 13.1295 13.1295 14.1312 14.1312 15.1787 15.1787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455 0.5914 ( 5622 PWs) bands (ev): -10.7661 -10.7661 -10.4294 -10.4294 -0.9657 -0.9657 -0.5873 -0.5873 0.9462 0.9462 2.1963 2.1963 3.0931 3.0931 3.5803 3.5803 10.6330 10.6330 13.2142 13.2142 14.0082 14.0082 14.4373 14.4374 15.0541 15.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455 0.8472 ( 5626 PWs) bands (ev): -10.8611 -10.8611 -10.6213 -10.6213 -0.7650 -0.7650 -0.3127 -0.3127 1.0922 1.0922 1.9902 1.9902 3.4006 3.4006 3.9153 3.9153 10.6002 10.6002 12.9536 12.9536 13.7803 13.7803 14.5194 14.5194 15.8814 15.8814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455 1.1029 ( 5632 PWs) bands (ev): -10.9565 -10.9565 -10.7894 -10.7894 -0.1709 -0.1709 0.1976 0.1976 1.3330 1.3330 1.8396 1.8396 3.0231 3.0231 3.5741 3.5741 11.2265 11.2265 12.8744 12.8744 13.9133 13.9134 14.6427 14.6427 15.4438 15.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455-1.4546 ( 5643 PWs) bands (ev): -11.0051 -11.0051 -10.8706 -10.8706 0.2805 0.2805 0.6027 0.6027 1.6247 1.6247 2.0410 2.0410 2.4807 2.4807 2.8127 2.8127 12.3883 12.3883 12.8875 12.8875 13.7621 13.7621 14.1974 14.1974 15.5043 15.5045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455-1.1988 ( 5640 PWs) bands (ev): -10.9823 -10.9823 -10.8327 -10.8327 0.0662 0.0662 0.3776 0.3776 1.4557 1.4557 1.8832 1.8832 2.7553 2.7553 3.2982 3.2982 11.6131 11.6131 13.0977 13.0977 13.6796 13.6796 14.7559 14.7559 15.1719 15.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455-0.9431 ( 5626 PWs) bands (ev): -10.8995 -10.8995 -10.6909 -10.6909 -0.5746 -0.5746 -0.1305 -0.1305 1.1646 1.1646 1.9087 1.9087 3.3395 3.3395 3.8692 3.8692 10.7601 10.7601 12.7962 12.7962 13.9144 13.9144 14.4752 14.4752 15.9229 15.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455-0.6873 ( 5624 PWs) bands (ev): -10.7988 -10.7988 -10.4996 -10.4996 -0.9471 -0.9471 -0.5289 -0.5289 0.9958 0.9958 2.1362 2.1362 3.2761 3.2761 3.7697 3.7697 10.5435 10.5435 13.4011 13.4011 13.5882 13.5882 14.8113 14.8113 15.1786 15.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8455-0.4316 ( 5630 PWs) bands (ev): -10.7239 -10.7239 -10.3273 -10.3273 -0.8497 -0.8497 -0.5522 -0.5522 0.8800 0.8800 2.1277 2.1277 2.6869 2.6869 3.2447 3.2447 10.9690 10.9690 12.7438 12.7438 13.5479 13.5479 14.2459 14.2459 15.1238 15.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6574-0.0000 ( 5661 PWs) bands (ev): -10.9873 -10.9873 -10.3828 -10.3828 -0.3823 -0.3823 0.5518 0.5518 1.1609 1.1609 1.6537 1.6537 1.8478 1.8478 3.2965 3.2965 12.9273 12.9273 13.0755 13.0755 13.2935 13.2935 13.4943 13.4943 15.2905 15.2907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6574 0.2558 ( 5640 PWs) bands (ev): -10.9590 -10.9590 -10.3874 -10.3874 -0.5179 -0.5179 -0.0342 -0.0342 0.7514 0.7514 2.2089 2.2089 2.5893 2.5893 3.3648 3.3648 11.9829 11.9829 13.1100 13.1100 13.3574 13.3574 14.6008 14.6008 14.8840 14.8841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5318 0.5318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6574 0.5115 ( 5625 PWs) bands (ev): -10.8919 -10.8919 -10.4130 -10.4130 -0.8891 -0.8891 -0.5569 -0.5569 0.6707 0.6707 2.4852 2.4852 3.3137 3.3137 3.7833 3.7833 10.9661 10.9661 13.2409 13.2409 13.8421 13.8421 14.0306 14.0306 15.0088 15.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6574 0.7673 ( 5619 PWs) bands (ev): -10.8237 -10.8237 -10.4772 -10.4772 -1.0328 -1.0328 -0.6132 -0.6132 0.8834 0.8834 2.2582 2.2582 3.4662 3.4662 3.9458 3.9458 10.4989 10.4989 13.2764 13.2764 13.6924 13.6924 14.3896 14.3896 15.3475 15.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6574 1.0230 ( 5630 PWs) bands (ev): -10.7754 -10.7754 -10.5724 -10.5724 -0.7022 -0.7022 -0.2478 -0.2478 1.1760 1.1760 1.9125 1.9125 2.9198 2.9198 3.4369 3.4369 10.6908 10.6908 13.4270 13.4270 13.7237 13.7237 14.7586 14.7586 15.4100 15.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6574 1.2788 ( 5630 PWs) bands (ev): -10.7320 -10.7320 -10.6660 -10.6660 -0.0365 -0.0365 0.2376 0.2376 1.3892 1.3892 1.6415 1.6415 2.2039 2.2039 2.6164 2.6164 11.4971 11.4971 12.6024 12.6024 13.9656 13.9656 14.0318 14.0318 15.5717 15.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693 0.1758 ( 5627 PWs) bands (ev): -11.2273 -11.2273 -10.5645 -10.5645 -0.5578 -0.5578 0.6727 0.6727 1.2028 1.2028 2.4689 2.4689 2.7967 2.7967 3.4660 3.4660 12.7797 12.7797 13.0281 13.0281 13.5593 13.5593 14.1087 14.1087 14.8090 14.8090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693 0.4316 ( 5625 PWs) bands (ev): -11.0941 -11.0941 -10.4998 -10.4998 -0.6281 -0.6281 -0.1417 -0.1417 0.6421 0.6421 2.6685 2.6685 3.3940 3.3940 3.8536 3.8536 11.7591 11.7591 12.8645 12.8645 13.2796 13.2796 13.8518 13.8518 14.7192 14.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693 0.6873 ( 5630 PWs) bands (ev): -10.8975 -10.8975 -10.4230 -10.4230 -0.8875 -0.8875 -0.5779 -0.5779 0.6834 0.6834 2.4829 2.4829 3.3665 3.3665 3.8313 3.8313 10.9711 10.9711 13.1085 13.1085 13.7938 13.7939 14.0279 14.0279 15.0453 15.0453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693 0.9431 ( 5628 PWs) bands (ev): -10.7014 -10.7014 -10.3797 -10.3797 -0.9029 -0.9029 -0.5450 -0.5450 1.0009 1.0009 2.0804 2.0804 2.7623 2.7623 3.2648 3.2648 10.7391 10.7391 12.8853 12.8853 13.8268 13.8268 14.2080 14.2081 15.0972 15.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693 1.1988 ( 5633 PWs) bands (ev): -10.5544 -10.5544 -10.3871 -10.3871 -0.4966 -0.4966 -0.1750 -0.1750 1.1884 1.1884 1.4477 1.4477 2.1492 2.1492 2.6072 2.6072 11.0705 11.0705 12.0531 12.0531 12.9103 12.9103 13.7845 13.7845 15.2003 15.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693 1.4546 ( 5624 PWs) bands (ev): -10.5048 -10.5048 -10.4044 -10.4044 -0.1693 -0.1693 -0.0187 -0.0187 0.9796 0.9796 1.2631 1.2631 2.0433 2.0433 2.3756 2.3756 11.4394 11.4394 11.6591 11.6591 12.7181 12.7181 13.3209 13.3209 15.2763 15.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4693-1.1029 ( 5631 PWs) bands (ev): -10.6018 -10.6018 -10.3790 -10.3790 -0.6901 -0.6901 -0.3330 -0.3330 1.1725 1.1725 1.6916 1.6916 2.3346 2.3346 2.8303 2.8303 10.8903 10.8903 12.3479 12.3479 13.1884 13.1885 14.0424 14.0424 15.3310 15.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693-0.8472 ( 5624 PWs) bands (ev): -10.7712 -10.7712 -10.3901 -10.3901 -0.9481 -0.9481 -0.6078 -0.6078 0.8742 0.8742 2.2590 2.2590 3.0278 3.0278 3.5169 3.5169 10.7561 10.7561 13.0936 13.0936 14.1434 14.1434 14.2521 14.2521 14.8508 14.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693-0.5914 ( 5631 PWs) bands (ev): -10.9746 -10.9746 -10.4500 -10.4500 -0.7911 -0.7911 -0.4727 -0.4727 0.6112 0.6112 2.5795 2.5795 3.4616 3.4616 3.9177 3.9177 11.2075 11.2075 13.0125 13.0125 13.5244 13.5244 13.8516 13.8516 14.9241 14.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693-0.3357 ( 5625 PWs) bands (ev): -11.1547 -11.1547 -10.5281 -10.5281 -0.5753 -0.5753 0.1397 0.1397 0.7867 0.7867 2.6582 2.6582 3.2248 3.2248 3.7125 3.7125 12.1652 12.1652 12.8414 12.8414 13.3120 13.3120 13.9460 13.9460 14.6824 14.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4693-0.0799 ( 5630 PWs) bands (ev): -11.2502 -11.2502 -10.5765 -10.5765 -0.5622 -0.5622 0.9466 0.9466 1.4654 1.4654 2.3028 2.3028 2.5174 2.5174 3.3912 3.3912 12.8575 12.8575 13.3996 13.3996 13.7267 13.7267 14.0853 14.0853 14.9372 14.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217 0.5275 ( 5622 PWs) bands (ev): -10.9918 -10.9918 -10.5096 -10.5096 -0.6369 -0.6369 -0.4505 -0.4505 0.7628 0.7628 2.4607 2.4607 3.4468 3.4468 3.9071 3.9071 11.3317 11.3317 12.7207 12.7207 13.2334 13.2334 13.9900 13.9900 15.7094 15.7094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217 0.7832 ( 5630 PWs) bands (ev): -10.8089 -10.8089 -10.4149 -10.4149 -0.8905 -0.8905 -0.6907 -0.6907 0.8896 0.8896 2.2876 2.2876 3.1744 3.1744 3.6520 3.6520 10.9162 10.9162 12.7705 12.7705 14.0173 14.0173 14.4965 14.4965 14.7769 14.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217 1.0390 ( 5632 PWs) bands (ev): -10.6641 -10.6641 -10.3486 -10.3486 -0.7401 -0.7401 -0.5136 -0.5136 1.0696 1.0696 1.9112 1.9112 2.4926 2.4926 3.0286 3.0286 11.0060 11.0060 12.5695 12.5695 13.2583 13.2584 13.8371 13.8371 15.3056 15.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217 1.2948 ( 5642 PWs) bands (ev): -10.5934 -10.5934 -10.3179 -10.3179 -0.2816 -0.2816 -0.0787 -0.0787 0.9700 0.9700 1.3363 1.3363 1.9250 1.9250 2.6793 2.6793 11.5096 11.5096 11.9767 11.9767 12.3840 12.3840 13.8916 13.8916 14.6447 14.6447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6421 0.6421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217 1.5505 ( 5643 PWs) bands (ev): -10.5980 -10.5980 -10.3199 -10.3199 -0.3349 -0.3349 -0.1321 -0.1321 1.0145 1.0145 1.3792 1.3792 1.9743 1.9743 2.6983 2.6983 11.4361 11.4361 12.0389 12.0389 12.4520 12.4520 13.8947 13.8947 14.7098 14.7098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0182 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217 1.8063 ( 5633 PWs) bands (ev): -10.6785 -10.6785 -10.3549 -10.3549 -0.7828 -0.7828 -0.5559 -0.5559 1.0540 1.0540 1.9794 1.9794 2.5797 2.5797 3.1039 3.1039 10.9675 10.9675 12.6375 12.6375 13.4120 13.4120 13.8718 13.8718 15.1845 15.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217-0.7513 ( 5628 PWs) bands (ev): -10.8309 -10.8309 -10.4256 -10.4256 -0.8772 -0.8772 -0.6845 -0.6845 0.8643 0.8643 2.3164 2.3164 3.2418 3.2418 3.7155 3.7155 10.9411 10.9411 12.7634 12.7634 13.8744 13.8744 14.5041 14.5042 14.9385 14.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217-0.4955 ( 5623 PWs) bands (ev): -11.0142 -11.0142 -10.5220 -10.5220 -0.5963 -0.5963 -0.3859 -0.3859 0.7694 0.7694 2.4731 2.4731 3.4316 3.4316 3.8916 3.8916 11.4163 11.4163 12.7202 12.7202 13.2037 13.2037 13.9592 13.9592 15.6850 15.6850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217-0.2398 ( 5619 PWs) bands (ev): -11.1598 -11.1598 -10.6070 -10.6070 -0.4077 -0.4077 0.3684 0.3684 1.1416 1.1416 2.4424 2.4424 2.9703 2.9703 3.4452 3.4452 12.2767 12.2767 12.9445 12.9445 13.3915 13.3916 14.1054 14.1054 15.3052 15.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217 0.0160 ( 5612 PWs) bands (ev): -11.2103 -11.2103 -10.6381 -10.6381 -0.3889 -0.3889 0.9656 0.9656 1.5435 1.5435 2.3202 2.3202 2.4188 2.4188 3.1313 3.1313 12.8523 12.8523 13.2262 13.2262 13.8700 13.8701 14.0598 14.0598 15.0659 15.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4217 0.2717 ( 5628 PWs) bands (ev): -11.1459 -11.1459 -10.5986 -10.5986 -0.4175 -0.4175 0.2595 0.2595 1.0668 1.0668 2.4646 2.4646 3.0502 3.0502 3.5191 3.5191 12.1588 12.1588 12.8952 12.8952 13.3341 13.3341 14.0722 14.0722 15.3378 15.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336 0.7033 ( 5633 PWs) bands (ev): -10.8738 -10.8738 -10.4687 -10.4687 -0.5439 -0.5439 -0.3731 -0.3731 0.9428 0.9428 2.1985 2.1985 2.8782 2.8782 3.3684 3.3684 11.2759 11.2759 12.9592 12.9592 13.9075 13.9075 14.1394 14.1394 15.0167 15.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336 0.9591 ( 5633 PWs) bands (ev): -10.5918 -10.5918 -10.2691 -10.2691 -0.6992 -0.6992 -0.5499 -0.5499 1.0510 1.0510 1.7221 1.7221 2.2553 2.2553 2.9168 2.9168 11.1428 11.1428 12.1781 12.1781 12.6873 12.6873 13.6005 13.6005 15.4509 15.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336 1.2148 ( 5639 PWs) bands (ev): -10.3999 -10.3999 -10.1392 -10.1392 -0.5262 -0.5262 -0.4049 -0.4049 0.8173 0.8173 1.0989 1.0989 1.8851 1.8851 2.7403 2.7403 11.1283 11.1283 11.2179 11.2179 11.9160 11.9160 13.6101 13.6101 14.7561 14.7561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336 1.4706 ( 5644 PWs) bands (ev): -10.3585 -10.3585 -10.1116 -10.1116 -0.4259 -0.4259 -0.2753 -0.2753 0.6123 0.6123 0.9075 0.9075 1.8542 1.8542 2.7154 2.7154 11.0024 11.0024 11.0254 11.0254 11.9435 11.9435 13.6248 13.6248 14.4289 14.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.9535 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336 1.7263 ( 5636 PWs) bands (ev): -10.4797 -10.4797 -10.1927 -10.1927 -0.6427 -0.6427 -0.5142 -0.5142 1.0052 1.0052 1.3967 1.3967 2.0051 2.0051 2.8005 2.8005 11.1743 11.1743 11.6266 11.6266 12.1407 12.1407 13.5707 13.5707 15.1900 15.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2336 1.9821 ( 5639 PWs) bands (ev): -10.7271 -10.7271 -10.3635 -10.3635 -0.6635 -0.6635 -0.5024 -0.5024 0.9998 0.9998 2.0041 2.0041 2.5699 2.5699 3.1117 3.1117 11.1595 11.1595 12.6905 12.6905 13.4014 13.4014 13.8658 13.8658 15.1665 15.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336-0.5754 ( 5631 PWs) bands (ev): -11.0195 -11.0195 -10.5762 -10.5762 -0.4095 -0.4095 -0.1469 -0.1469 0.9635 0.9635 2.3152 2.3152 3.1339 3.1339 3.6116 3.6116 11.5021 11.5021 13.0242 13.0242 13.3207 13.3207 14.2830 14.2830 15.5092 15.5092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336-0.3197 ( 5614 PWs) bands (ev): -11.2612 -11.2612 -10.7606 -10.7606 -0.3469 -0.3469 0.5902 0.5902 1.4137 1.4137 2.4645 2.4645 3.2812 3.2812 3.7491 3.7491 12.0902 12.0902 12.5212 12.5212 13.0891 13.0891 14.0728 14.0728 15.0733 15.0733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336-0.0639 ( 5618 PWs) bands (ev): -11.3786 -11.3786 -10.8527 -10.8527 -0.3983 -0.3983 1.2668 1.2668 1.9801 1.9801 2.7379 2.7379 3.0029 3.0029 3.3050 3.3050 12.5305 12.5305 12.8729 12.8729 13.3665 13.3665 13.7059 13.7059 14.5962 14.5963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336 0.1918 ( 5622 PWs) bands (ev): -11.3385 -11.3385 -10.8211 -10.8211 -0.3761 -0.3761 0.9915 0.9915 1.7421 1.7421 2.5815 2.5815 3.1379 3.1379 3.5764 3.5764 12.2550 12.2550 12.6959 12.6959 13.3052 13.3052 13.9722 13.9722 14.5065 14.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2336 0.4476 ( 5622 PWs) bands (ev): -11.1521 -11.1521 -10.6765 -10.6765 -0.3439 -0.3439 0.1874 0.1874 1.1243 1.1243 2.3912 2.3912 3.2828 3.2828 3.7575 3.7575 11.8155 11.8155 12.6754 12.6754 13.1268 13.1268 14.0878 14.0878 15.6325 15.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455 0.8792 ( 5640 PWs) bands (ev): -10.6038 -10.6038 -10.3224 -10.3224 -0.3943 -0.3943 -0.1889 -0.1889 1.0502 1.0502 1.4368 1.4368 2.0329 2.0329 2.7234 2.7234 11.3633 11.3633 12.1049 12.1049 12.5334 12.5334 13.8894 13.8894 14.7979 14.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455 1.1349 ( 5651 PWs) bands (ev): -10.2917 -10.2917 -10.0938 -10.0938 -0.5455 -0.5455 -0.4210 -0.4210 0.6679 0.6679 0.9098 0.9098 1.9545 1.9545 2.6487 2.6487 10.8100 10.8100 10.8353 10.8353 11.9240 11.9240 13.6068 13.6068 14.3469 14.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455 1.3907 ( 5665 PWs) bands (ev): -10.1553 -10.1553 -10.0052 -10.0052 -0.5636 -0.5636 -0.4354 -0.4354 0.4018 0.4018 0.6324 0.6324 2.0442 2.0442 2.6145 2.6145 10.2876 10.2876 10.3760 10.3760 12.2446 12.2446 13.0931 13.0931 14.7769 14.7775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0455 1.6464 ( 5659 PWs) bands (ev): -10.2628 -10.2628 -10.0742 -10.0742 -0.5503 -0.5503 -0.4328 -0.4328 0.6174 0.6174 0.8529 0.8529 1.9691 1.9691 2.6422 2.6422 10.7003 10.7003 10.7384 10.7384 11.9510 11.9510 13.5420 13.5420 14.3660 14.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9221 0.9221 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455 1.9022 ( 5635 PWs) bands (ev): -10.5592 -10.5592 -10.2883 -10.2883 -0.4261 -0.4261 -0.2296 -0.2296 1.0169 1.0169 1.3674 1.3674 1.9919 1.9919 2.7097 2.7097 11.3249 11.3249 11.9282 11.9282 12.3677 12.3677 13.8465 13.8465 14.7033 14.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455 2.1579 ( 5642 PWs) bands (ev): -10.9265 -10.9265 -10.5790 -10.5790 -0.1591 -0.1591 0.1868 0.1868 1.2180 1.2180 1.9463 1.9463 2.4677 2.4677 2.9447 2.9447 11.7136 11.7136 13.0542 13.0542 13.8247 13.8247 14.2281 14.2281 15.4042 15.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455-0.3996 ( 5624 PWs) bands (ev): -11.2477 -11.2477 -10.8469 -10.8469 -0.1595 -0.1595 0.8288 0.8288 1.6790 1.6790 2.3734 2.3734 2.9954 2.9954 3.4685 3.4685 12.3205 12.3205 12.6671 12.6671 13.4731 13.4732 14.1632 14.1632 14.6864 14.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455-0.1439 ( 5617 PWs) bands (ev): -11.4365 -11.4365 -11.0087 -11.0087 -0.2722 -0.2722 1.2998 1.2998 2.2512 2.2512 2.7716 2.7716 3.3817 3.3817 3.6893 3.6893 11.8217 11.8217 12.5201 12.5201 12.7863 12.7863 13.7108 13.7108 14.4954 14.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455 0.1119 ( 5615 PWs) bands (ev): -11.4481 -11.4481 -11.0187 -11.0187 -0.2808 -0.2808 1.3255 1.3255 2.3087 2.3087 2.8009 2.8009 3.4208 3.4208 3.6768 3.6768 11.8268 11.8268 12.4060 12.4060 12.7357 12.7357 13.7044 13.7044 14.5565 14.5566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455 0.3676 ( 5618 PWs) bands (ev): -11.2799 -11.2799 -10.8743 -10.8743 -0.1745 -0.1745 0.9091 0.9091 1.7523 1.7523 2.4228 2.4228 3.0566 3.0566 3.5244 3.5244 12.2965 12.2965 12.6161 12.6162 13.4729 13.4729 14.0000 14.0000 14.5980 14.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0455 0.6234 ( 5637 PWs) bands (ev): -10.9713 -10.9713 -10.6158 -10.6158 -0.1404 -0.1404 0.2573 0.2573 1.2555 1.2555 2.0121 2.0121 2.5330 2.5330 3.0024 3.0024 11.7853 11.7853 13.1390 13.1390 13.8122 13.8122 14.3005 14.3005 15.4512 15.4514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1426 1.0550 ( 5641 PWs) bands (ev): -10.2991 -10.2991 -10.1665 -10.1665 -0.3914 -0.3914 -0.2803 -0.2803 0.6262 0.6262 0.8699 0.8699 2.0396 2.0396 2.4897 2.4897 10.8868 10.8868 10.9270 10.9270 12.0868 12.0868 13.4307 13.4307 14.2193 14.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1426 1.3107 ( 5660 PWs) bands (ev): -10.0616 -10.0616 -10.0236 -10.0236 -0.5908 -0.5908 -0.4975 -0.4975 0.3834 0.3834 0.5552 0.5552 2.2651 2.2651 2.4209 2.4209 10.1395 10.1395 10.1469 10.1469 12.4924 12.4924 13.1594 13.1594 13.9971 13.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1426 1.5665 ( 5652 PWs) bands (ev): -10.1028 -10.1028 -10.0399 -10.0399 -0.5618 -0.5618 -0.4661 -0.4661 0.4195 0.4195 0.6012 0.6012 2.2131 2.2131 2.4464 2.4464 10.2559 10.2559 10.2646 10.2646 12.3274 12.3274 13.4174 13.4174 13.7961 13.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1426 1.8222 ( 5629 PWs) bands (ev): -10.3836 -10.3836 -10.2301 -10.2301 -0.3110 -0.3110 -0.1893 -0.1893 0.7218 0.7218 1.0002 1.0002 1.9906 1.9906 2.4940 2.4940 11.1553 11.1553 11.2118 11.2118 12.1289 12.1289 13.4233 13.4233 14.4697 14.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1426 2.0780 ( 5639 PWs) bands (ev): -10.7666 -10.7666 -10.5434 -10.5434 0.0229 0.0229 0.2954 0.2954 1.1576 1.1576 1.6835 1.6835 2.0083 2.0083 2.5259 2.5259 12.0339 12.0339 12.1128 12.1128 13.3652 13.3652 14.1328 14.1328 15.2691 15.2691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0260 0.0260 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1426 2.3337 ( 5635 PWs) bands (ev): -11.1299 -11.1299 -10.8605 -10.8605 0.0978 0.0978 0.8264 0.8264 1.7101 1.7101 2.2533 2.2533 2.6321 2.6321 2.8823 2.8823 12.7740 12.7740 12.9466 12.9466 13.6756 13.6756 13.7783 13.7784 15.3923 15.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1426-0.2238 ( 5624 PWs) bands (ev): -11.3757 -11.3757 -11.0813 -11.0813 -0.0135 -0.0135 1.1065 1.1065 2.3382 2.3382 2.6341 2.6341 3.4435 3.4435 3.5240 3.5240 12.1527 12.1527 12.1890 12.1890 13.0382 13.0382 13.9734 13.9734 14.3108 14.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1426 0.0320 ( 5627 PWs) bands (ev): -11.4472 -11.4472 -11.1462 -11.1462 -0.0613 -0.0613 1.1548 1.1548 2.5751 2.5751 2.8118 2.8118 3.7478 3.7478 3.7738 3.7738 11.6266 11.6266 11.6613 11.6613 12.7958 12.7958 13.4659 13.4659 14.9429 14.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1426 0.2877 ( 5623 PWs) bands (ev): -11.3291 -11.3291 -11.0392 -11.0392 0.0146 0.0146 1.0660 1.0660 2.1984 2.1984 2.5389 2.5389 3.2665 3.2665 3.3761 3.3761 12.4703 12.4703 12.5067 12.5067 13.1057 13.1057 13.9348 13.9348 14.2959 14.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1426 0.5435 ( 5639 PWs) bands (ev): -11.0469 -11.0469 -10.7870 -10.7870 0.1095 0.1095 0.7070 0.7070 1.5519 1.5519 2.1572 2.1572 2.4179 2.4179 2.7428 2.7428 12.6225 12.6225 12.6819 12.6819 13.9726 13.9726 14.1344 14.1344 15.5719 15.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1426 0.7992 ( 5633 PWs) bands (ev): -10.6681 -10.6681 -10.4601 -10.4601 -0.0490 -0.0490 0.1597 0.1597 1.0450 1.0450 1.4939 1.4939 1.9583 1.9583 2.5065 2.5065 11.8624 11.8624 11.9129 11.9129 12.9376 12.9376 13.8693 13.8693 15.1051 15.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1742-0.1758 ( 5651 PWs) bands (ev): -10.2142 -10.2142 -10.0421 -10.0421 -0.5533 -0.5533 -0.4520 -0.4520 0.5909 0.5909 0.6932 0.6932 1.9892 1.9892 2.6443 2.6443 10.4383 10.4383 10.5411 10.5411 12.3707 12.3707 13.5894 13.5895 13.9610 13.9611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.1742 0.0799 ( 5658 PWs) bands (ev): -10.1775 -10.1775 -10.0017 -10.0017 -0.5446 -0.5446 -0.4634 -0.4634 0.4928 0.4928 0.5952 0.5952 1.9897 1.9897 2.6700 2.6700 10.2602 10.2602 10.3995 10.3995 12.6258 12.6258 13.5220 13.5221 13.8178 13.8180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.1742 0.3357 ( 5647 PWs) bands (ev): -10.3308 -10.3308 -10.1688 -10.1688 -0.5544 -0.5544 -0.3565 -0.3565 0.8312 0.8312 0.9895 0.9895 2.0023 2.0023 2.5763 2.5763 10.8955 10.8955 11.0049 11.0049 12.1894 12.1894 13.4612 13.4612 14.5789 14.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.1742 0.5914 ( 5637 PWs) bands (ev): -10.6217 -10.6217 -10.4740 -10.4740 -0.3449 -0.3449 -0.0277 -0.0277 1.2452 1.2452 1.5077 1.5077 2.1723 2.1723 2.5882 2.5882 11.1970 11.1970 12.2929 12.2929 13.2359 13.2359 13.8559 13.8559 15.3665 15.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1742 0.8472 ( 5641 PWs) bands (ev): -10.9507 -10.9507 -10.8059 -10.8059 0.0847 0.0847 0.3837 0.3837 1.4622 1.4622 1.8760 1.8760 2.5935 2.5935 3.1171 3.1171 11.6649 11.6649 13.2777 13.2777 13.5568 13.5568 14.7201 14.7201 15.3838 15.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1742 1.1029 ( 5623 PWs) bands (ev): -11.2120 -11.2120 -11.0635 -11.0635 0.2696 0.2696 0.7420 0.7420 1.8494 1.8494 2.3268 2.3268 3.1520 3.1520 3.6384 3.6384 12.0495 12.0495 12.5703 12.5703 13.5311 13.5311 13.8810 13.8810 14.4251 14.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1742-1.4546 ( 5621 PWs) bands (ev): -11.3306 -11.3306 -11.1795 -11.1795 0.2570 0.2570 0.8505 0.8505 2.4170 2.4170 2.6036 2.6036 3.5296 3.5296 3.6599 3.6599 11.8261 11.8261 12.1011 12.1011 13.2329 13.2330 13.8093 13.8093 14.3480 14.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1742-1.1988 ( 5617 PWs) bands (ev): -11.2758 -11.2758 -11.1260 -11.1260 0.2683 0.2683 0.8099 0.8099 2.0742 2.0742 2.5066 2.5066 3.3074 3.3074 3.7142 3.7142 11.8015 11.8015 12.8251 12.8251 13.0013 13.0013 13.8146 13.8146 14.3349 14.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1742-0.9431 ( 5635 PWs) bands (ev): -11.0616 -11.0616 -10.9157 -10.9157 0.2036 0.2036 0.5328 0.5328 1.5707 1.5707 2.0126 2.0126 2.8168 2.8168 3.3498 3.3498 11.9617 11.9617 12.8311 12.8311 13.7569 13.7569 14.5164 14.5164 14.7823 14.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8431 0.8431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1742-0.6873 ( 5635 PWs) bands (ev): -10.7466 -10.7466 -10.6013 -10.6013 -0.1934 -0.1934 0.1288 0.1288 1.3341 1.3341 1.6710 1.6710 2.2906 2.2906 2.7365 2.7365 11.3183 11.3183 12.7376 12.7376 13.8358 13.8358 14.1411 14.1411 15.4866 15.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1742-0.4316 ( 5628 PWs) bands (ev): -10.4284 -10.4284 -10.2728 -10.2728 -0.5119 -0.5119 -0.2555 -0.2555 1.0009 1.0009 1.1935 1.1935 2.0370 2.0370 2.5418 2.5418 11.0528 11.0528 11.4649 11.4649 12.3917 12.3917 13.5061 13.5061 14.9095 14.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.9861-0.0000 ( 5644 PWs) bands (ev): -10.4013 -10.4013 -10.0543 -10.0543 -0.4248 -0.4248 -0.2445 -0.2445 0.6554 0.6554 0.7818 0.7818 1.6542 1.6542 2.9534 2.9534 10.8109 10.8109 11.0741 11.0741 12.7547 12.7547 13.5851 13.5851 13.9727 13.9728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.9861 0.2558 ( 5641 PWs) bands (ev): -10.4569 -10.4569 -10.1385 -10.1385 -0.6276 -0.6276 -0.4206 -0.4206 0.9273 0.9273 1.1824 1.1824 1.8677 1.8677 2.8863 2.8863 11.1345 11.1345 11.2604 11.2604 12.3194 12.3194 13.9475 13.9475 14.6868 14.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9861 0.5115 ( 5639 PWs) bands (ev): -10.6124 -10.6124 -10.3648 -10.3648 -0.7816 -0.7816 -0.4061 -0.4061 1.1298 1.1298 1.7878 1.7878 2.4205 2.4205 2.9288 2.9288 10.8078 10.8078 12.4215 12.4215 13.3021 13.3021 14.1321 14.1321 15.5580 15.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9861 0.7673 ( 5630 PWs) bands (ev): -10.8252 -10.8252 -10.6601 -10.6601 -0.5284 -0.5284 -0.0754 -0.0754 1.2443 1.2443 1.8362 1.8362 2.9514 2.9514 3.4857 3.4857 10.8211 10.8211 13.3606 13.3606 13.7008 13.7008 14.9599 14.9600 15.3144 15.3144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9861 1.0230 ( 5629 PWs) bands (ev): -11.0226 -11.0226 -10.9313 -10.9313 0.0424 0.0424 0.3650 0.3650 1.4356 1.4356 1.8192 1.8192 3.2322 3.2322 3.7958 3.7958 11.4483 11.4483 12.2753 12.2753 14.0987 14.0987 14.4397 14.4397 15.2403 15.2403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9861 1.2788 ( 5624 PWs) bands (ev): -11.1299 -11.1299 -11.1010 -11.1010 0.4767 0.4767 0.5694 0.5694 1.8472 1.8472 2.2731 2.2731 3.0180 3.0180 3.4709 3.4709 12.3429 12.3429 12.6058 12.6058 13.5436 13.5436 14.0254 14.0254 14.2752 14.2752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980 0.1758 ( 5636 PWs) bands (ev): -10.6891 -10.6891 -10.2237 -10.2237 -0.4497 -0.4497 -0.1670 -0.1670 0.8667 0.8667 1.4549 1.4549 1.8848 1.8848 3.1153 3.1153 11.7977 11.7977 12.0089 12.0089 12.7164 12.7164 13.9706 13.9706 14.7278 14.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1434 0.1434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980 0.4316 ( 5630 PWs) bands (ev): -10.7239 -10.7239 -10.3273 -10.3273 -0.8497 -0.8497 -0.5522 -0.5522 0.8800 0.8800 2.1277 2.1277 2.6869 2.6869 3.2447 3.2447 10.9690 10.9690 12.7438 12.7438 13.5479 13.5479 14.2459 14.2459 15.1238 15.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980 0.6873 ( 5624 PWs) bands (ev): -10.7988 -10.7988 -10.4996 -10.4996 -0.9471 -0.9471 -0.5289 -0.5289 0.9958 0.9958 2.1362 2.1362 3.2761 3.2761 3.7697 3.7697 10.5435 10.5435 13.4011 13.4011 13.5882 13.5882 14.8113 14.8113 15.1786 15.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980 0.9431 ( 5626 PWs) bands (ev): -10.8995 -10.8995 -10.6909 -10.6909 -0.5746 -0.5746 -0.1305 -0.1305 1.1646 1.1646 1.9087 1.9087 3.3395 3.3395 3.8692 3.8692 10.7601 10.7601 12.7962 12.7962 13.9144 13.9144 14.4752 14.4752 15.9230 15.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980 1.1988 ( 5640 PWs) bands (ev): -10.9823 -10.9823 -10.8327 -10.8327 0.0662 0.0662 0.3776 0.3776 1.4557 1.4557 1.8832 1.8832 2.7553 2.7553 3.2982 3.2982 11.6131 11.6131 13.0977 13.0977 13.6796 13.6796 14.7558 14.7559 15.1719 15.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980 1.4546 ( 5643 PWs) bands (ev): -11.0051 -11.0051 -10.8706 -10.8706 0.2805 0.2805 0.6027 0.6027 1.6247 1.6247 2.0410 2.0410 2.4807 2.4807 2.8127 2.8127 12.3883 12.3883 12.8875 12.8875 13.7621 13.7621 14.1974 14.1974 15.5044 15.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980-1.1029 ( 5632 PWs) bands (ev): -10.9565 -10.9565 -10.7894 -10.7894 -0.1709 -0.1709 0.1976 0.1976 1.3330 1.3330 1.8396 1.8396 3.0231 3.0231 3.5741 3.5741 11.2265 11.2265 12.8744 12.8744 13.9134 13.9134 14.6427 14.6427 15.4438 15.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980-0.8472 ( 5626 PWs) bands (ev): -10.8611 -10.8611 -10.6213 -10.6213 -0.7650 -0.7650 -0.3127 -0.3127 1.0922 1.0922 1.9902 1.9902 3.4006 3.4006 3.9153 3.9153 10.6002 10.6002 12.9536 12.9536 13.7803 13.7803 14.5194 14.5194 15.8813 15.8813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980-0.5914 ( 5622 PWs) bands (ev): -10.7661 -10.7661 -10.4294 -10.4294 -0.9657 -0.9657 -0.5873 -0.5873 0.9462 0.9462 2.1963 2.1963 3.0931 3.0931 3.5803 3.5803 10.6330 10.6330 13.2142 13.2142 14.0082 14.0082 14.4373 14.4373 15.0541 15.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980-0.3357 ( 5632 PWs) bands (ev): -10.7065 -10.7065 -10.2788 -10.2788 -0.7094 -0.7094 -0.4526 -0.4526 0.8575 0.8575 1.9274 1.9274 2.3974 2.3974 3.1396 3.1396 11.2625 11.2625 12.4275 12.4275 13.1295 13.1295 14.1311 14.1311 15.1787 15.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7980-0.0799 ( 5652 PWs) bands (ev): -10.6844 -10.6844 -10.2070 -10.2070 -0.3453 -0.3453 0.0258 0.0258 0.8825 0.8825 1.2293 1.2293 1.6446 1.6446 3.1247 3.1247 11.8473 11.8473 12.0293 12.0293 12.7132 12.7132 13.7416 13.7416 14.6462 14.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099 0.3517 ( 5633 PWs) bands (ev): -10.9200 -10.9200 -10.4136 -10.4136 -0.6019 -0.6019 -0.3356 -0.3356 0.7528 0.7528 2.3546 2.3546 2.9042 2.9042 3.4385 3.4385 11.5357 11.5357 12.9174 12.9174 13.7856 13.7856 14.2317 14.2317 14.8813 14.8813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099 0.6074 ( 5618 PWs) bands (ev): -10.8583 -10.8583 -10.4396 -10.4396 -0.9599 -0.9599 -0.6843 -0.6843 0.7953 0.7953 2.3816 2.3816 3.4510 3.4510 3.9160 3.9160 10.8064 10.8064 12.9265 12.9265 13.5965 13.5965 14.3023 14.3023 15.3613 15.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099 0.8632 ( 5626 PWs) bands (ev): -10.8178 -10.8178 -10.4944 -10.4944 -0.9302 -0.9302 -0.5782 -0.5782 0.9792 0.9792 2.1698 2.1698 3.3349 3.3349 3.8227 3.8227 10.6315 10.6315 13.2018 13.2018 13.4890 13.4890 14.7561 14.7561 15.2847 15.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099 1.1189 ( 5629 PWs) bands (ev): -10.8107 -10.8107 -10.5549 -10.5549 -0.4473 -0.4473 -0.1178 -0.1178 1.1792 1.1792 1.9128 1.9128 2.6446 2.6446 3.1407 3.1407 11.0793 11.0793 13.1449 13.1449 13.9102 13.9102 14.2491 14.2491 15.3924 15.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099 1.3747 ( 5641 PWs) bands (ev): -10.8153 -10.8153 -10.5848 -10.5848 0.0438 0.0438 0.3532 0.3532 1.2231 1.2231 1.7694 1.7694 2.0647 2.0647 2.5516 2.5516 12.0241 12.0241 12.3053 12.3053 13.5815 13.5815 14.2530 14.2530 15.3449 15.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0519 0.0519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099 1.6304 ( 5639 PWs) bands (ev): -10.8119 -10.8119 -10.5664 -10.5664 -0.2869 -0.2869 0.0186 0.0186 1.2302 1.2302 1.8325 1.8325 2.4634 2.4634 2.9403 2.9403 11.2804 11.2804 12.9909 12.9909 13.8627 13.8627 14.2083 14.2083 15.5241 15.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099-0.9271 ( 5629 PWs) bands (ev): -10.8133 -10.8133 -10.5105 -10.5105 -0.8466 -0.8466 -0.4878 -0.4878 1.0282 1.0282 2.1104 2.1104 3.1961 3.1961 3.6921 3.6921 10.6858 10.6858 13.2731 13.2731 13.5598 13.5598 14.9111 14.9112 15.0886 15.0886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099-0.6714 ( 5623 PWs) bands (ev): -10.8450 -10.8450 -10.4509 -10.4509 -0.9983 -0.9983 -0.6991 -0.6991 0.8365 0.8365 2.3365 2.3365 3.4934 3.4934 3.9611 3.9611 10.7057 10.7057 12.9708 12.9708 13.5061 13.5061 14.3633 14.3634 15.5306 15.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099-0.4156 ( 5629 PWs) bands (ev): -10.9046 -10.9046 -10.4174 -10.4174 -0.7050 -0.7050 -0.4682 -0.4682 0.7352 0.7352 2.4134 2.4134 3.0826 3.0826 3.5738 3.5738 11.3103 11.3103 12.8997 12.8997 13.9425 13.9425 14.1346 14.1346 14.8947 14.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099-0.1598 ( 5631 PWs) bands (ev): -10.9560 -10.9560 -10.4091 -10.4091 -0.3744 -0.3744 0.2047 0.2047 0.9752 0.9752 1.9095 1.9095 2.2789 2.2789 3.2074 3.2074 12.3083 12.3083 13.0193 13.0193 13.2581 13.2581 14.0117 14.0117 15.4438 15.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6099 0.0959 ( 5635 PWs) bands (ev): -10.9628 -10.9628 -10.4088 -10.4088 -0.3380 -0.3380 0.3853 0.3853 1.0764 1.0764 1.7620 1.7620 2.0683 2.0683 3.1855 3.1855 12.5541 12.5541 13.0404 13.0404 13.1614 13.1614 13.8461 13.8461 15.4160 15.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5623-0.7033 ( 5632 PWs) bands (ev): -10.8391 -10.8391 -10.4573 -10.4573 -0.9580 -0.9580 -0.7635 -0.7635 0.8999 0.8999 2.2875 2.2875 3.4952 3.4952 3.9636 3.9636 10.8045 10.8045 12.6886 12.6886 13.4341 13.4341 14.4536 14.4537 15.9110 15.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5623-0.4476 ( 5628 PWs) bands (ev): -10.8596 -10.8596 -10.4639 -10.4639 -0.7230 -0.7230 -0.5523 -0.5523 0.9108 0.9108 2.2612 2.2612 3.1391 3.1391 3.6193 3.6193 11.0556 11.0556 12.8593 12.8593 13.7537 13.7537 14.4733 14.4733 15.0727 15.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5623-0.1918 ( 5643 PWs) bands (ev): -10.8958 -10.8958 -10.4767 -10.4767 -0.2745 -0.2745 0.0446 0.0446 1.0748 1.0748 1.9224 1.9224 2.4210 2.4210 3.0031 3.0031 11.7717 11.7717 12.9788 12.9788 13.5354 13.5354 14.0761 14.0761 15.3021 15.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5623 0.0639 ( 5641 PWs) bands (ev): -10.9058 -10.9058 -10.4804 -10.4804 -0.1643 -0.1643 0.3890 0.3890 1.1462 1.1462 1.7574 1.7574 2.0536 2.0536 2.8833 2.8833 12.2356 12.2356 12.7034 12.7034 13.3415 13.3415 14.1291 14.1291 15.1716 15.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5623 0.3197 ( 5634 PWs) bands (ev): -10.8786 -10.8786 -10.4704 -10.4704 -0.4826 -0.4826 -0.3010 -0.3010 0.9610 0.9610 2.1615 2.1615 2.7871 2.7871 3.2830 3.2830 11.3633 11.3633 12.9845 12.9845 13.9022 13.9022 14.0573 14.0573 15.0425 15.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5623 0.5754 ( 5629 PWs) bands (ev): -10.8447 -10.8447 -10.4591 -10.4591 -0.8967 -0.8967 -0.7090 -0.7090 0.9000 0.9000 2.2848 2.2848 3.3998 3.3998 3.8715 3.8715 10.8675 10.8675 12.7366 12.7367 13.5250 13.5250 14.5263 14.5263 15.4871 15.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504-0.5275 ( 5629 PWs) bands (ev): -10.7473 -10.7473 -10.3858 -10.3858 -0.8873 -0.8873 -0.6702 -0.6702 0.9669 0.9669 2.1840 2.1840 2.9355 2.9355 3.4285 3.4285 10.8900 10.8900 12.7734 12.7734 14.0698 14.0698 14.2859 14.2859 14.5252 14.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504-0.2717 ( 5642 PWs) bands (ev): -10.6726 -10.6726 -10.2826 -10.2826 -0.5541 -0.5541 -0.4075 -0.4075 0.9586 0.9586 1.7209 1.7209 2.2164 2.2164 2.9948 2.9948 11.4103 11.4103 12.3285 12.3285 12.7895 12.7895 13.6931 13.6931 15.4846 15.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504-0.0160 ( 5650 PWs) bands (ev): -10.6497 -10.6497 -10.2428 -10.2428 -0.2625 -0.2625 0.0690 0.0690 0.8332 0.8332 1.2435 1.2435 1.6745 1.6745 2.9450 2.9450 11.9431 11.9431 11.9713 11.9713 12.2629 12.2629 13.7495 13.7495 14.8662 14.8664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.7265 0.7265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504 0.2398 ( 5640 PWs) bands (ev): -10.6673 -10.6673 -10.2738 -10.2738 -0.5002 -0.5002 -0.3467 -0.3467 0.9557 0.9557 1.6278 1.6278 2.1232 2.1232 2.9770 2.9770 11.4928 11.4928 12.2604 12.2604 12.6811 12.6811 13.6917 13.6917 15.4217 15.4217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504 0.4955 ( 5628 PWs) bands (ev): -10.7346 -10.7346 -10.3702 -10.3702 -0.8653 -0.8653 -0.6594 -0.6594 0.9672 0.9672 2.1627 2.1627 2.8511 2.8511 3.3527 3.3527 10.9344 10.9344 12.7367 12.7367 13.8747 13.8747 14.1731 14.1731 14.6637 14.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504 0.7513 ( 5623 PWs) bands (ev): -10.8593 -10.8593 -10.5071 -10.5071 -0.8335 -0.8335 -0.5680 -0.5680 0.9563 0.9563 2.2048 2.2048 3.3707 3.3707 3.8544 3.8544 10.8024 10.8024 13.0203 13.0203 13.3443 13.3443 14.5722 14.5722 15.5975 15.5976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504-1.8063 ( 5628 PWs) bands (ev): -11.0060 -11.0060 -10.6421 -10.6421 -0.4012 -0.4012 -0.1371 -0.1371 1.0475 1.0475 2.1771 2.1771 3.2728 3.2728 3.7730 3.7730 11.2285 11.2285 12.8749 12.8749 13.3637 13.3637 14.3486 14.3486 15.8262 15.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504-1.5505 ( 5631 PWs) bands (ev): -11.1073 -11.1073 -10.7286 -10.7286 -0.1055 -0.1055 0.5864 0.5864 1.4610 1.4610 2.1946 2.1946 2.6527 2.6527 3.1085 3.1085 12.1666 12.1666 13.2493 13.2493 13.4904 13.4904 14.4424 14.4424 15.2855 15.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504-1.2948 ( 5634 PWs) bands (ev): -11.1138 -11.1138 -10.7341 -10.7341 -0.0933 -0.0933 0.6726 0.6726 1.5038 1.5038 2.2142 2.2142 2.5826 2.5826 3.0194 3.0194 12.3062 12.3062 13.1975 13.1975 13.5750 13.5750 14.3683 14.3683 15.3308 15.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504-1.0390 ( 5631 PWs) bands (ev): -11.0225 -11.0225 -10.6564 -10.6564 -0.3423 -0.3423 -0.0619 -0.0619 1.0827 1.0827 2.1748 2.1748 3.2116 3.2116 3.7132 3.7132 11.3212 11.3212 12.8915 12.8915 13.3984 13.3984 14.3798 14.3798 15.7034 15.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7504-0.7832 ( 5621 PWs) bands (ev): -10.8777 -10.8777 -10.5251 -10.5251 -0.7965 -0.7965 -0.5299 -0.5299 0.9564 0.9564 2.2012 2.2012 3.3983 3.3983 3.8835 3.8835 10.8242 10.8242 13.0601 13.0601 13.2328 13.2328 14.4937 14.4937 15.7957 15.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385-0.3517 ( 5645 PWs) bands (ev): -10.5050 -10.5050 -10.2098 -10.2098 -0.7002 -0.7002 -0.4864 -0.4864 1.0270 1.0270 1.4586 1.4586 2.0589 2.0589 2.8389 2.8389 11.0966 11.0966 11.6855 11.6855 12.3862 12.3862 13.7876 13.7876 14.9896 14.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.9385-0.0959 ( 5649 PWs) bands (ev): -10.3977 -10.3977 -10.0795 -10.0795 -0.4522 -0.4522 -0.2975 -0.2975 0.6793 0.6793 0.8923 0.8923 1.7314 1.7314 2.8794 2.8794 10.9353 10.9353 11.1021 11.1021 12.2739 12.2739 13.5798 13.5798 14.5963 14.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385 0.1598 ( 5644 PWs) bands (ev): -10.4133 -10.4133 -10.0990 -10.0990 -0.5039 -0.5039 -0.3637 -0.3637 0.7768 0.7768 0.9929 0.9929 1.7733 1.7733 2.8678 2.8678 11.0463 11.0463 11.1465 11.1465 12.1842 12.1842 13.6567 13.6567 14.6579 14.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.9385 0.4156 ( 5635 PWs) bands (ev): -10.5494 -10.5494 -10.2613 -10.2613 -0.7392 -0.7392 -0.4889 -0.4889 1.0723 1.0723 1.6177 1.6177 2.1985 2.1985 2.8558 2.8558 11.0190 11.0190 11.9770 11.9770 12.6554 12.6554 13.8379 13.8379 15.1318 15.1318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6365 0.6365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385 0.6714 ( 5631 PWs) bands (ev): -10.7781 -10.7781 -10.5086 -10.5086 -0.6413 -0.6413 -0.2961 -0.2961 1.1249 1.1249 1.9750 1.9750 2.7682 2.7682 3.2672 3.2672 10.8916 10.8916 13.1425 13.1425 13.9380 13.9380 14.2486 14.2486 15.2028 15.2029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385 0.9271 ( 5623 PWs) bands (ev): -11.0296 -11.0296 -10.7581 -10.7581 -0.2078 -0.2078 0.1276 0.1276 1.2422 1.2422 2.0010 2.0010 3.2081 3.2081 3.7401 3.7401 11.3009 11.3009 12.6391 12.6391 13.7400 13.7400 14.4403 14.4403 15.6503 15.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385-1.6304 ( 5622 PWs) bands (ev): -11.2150 -11.2150 -10.9343 -10.9343 0.0287 0.0287 0.7348 0.7348 1.6821 1.6821 2.2251 2.2251 3.1312 3.1312 3.6493 3.6493 12.1235 12.1235 12.3299 12.3299 13.6666 13.6666 14.1528 14.1528 14.6139 14.6139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385-1.3747 ( 5624 PWs) bands (ev): -11.2708 -11.2708 -10.9866 -10.9866 0.0449 0.0449 1.0015 1.0015 2.0267 2.0267 2.4421 2.4421 3.0460 3.0460 3.2439 3.2439 12.6954 12.6954 12.9342 12.9342 13.1559 13.1559 13.6152 13.6152 14.6223 14.6225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385-1.1189 ( 5624 PWs) bands (ev): -11.1790 -11.1790 -10.9004 -10.9004 0.0061 0.0061 0.5792 0.5792 1.5570 1.5570 2.1258 2.1258 3.2032 3.2032 3.7356 3.7356 11.9298 11.9298 12.2361 12.2361 13.6549 13.6549 14.3667 14.3668 14.8351 14.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385-0.8632 ( 5631 PWs) bands (ev): -10.9696 -10.9696 -10.7000 -10.7000 -0.3264 -0.3264 0.0079 0.0079 1.1832 1.1832 1.9951 1.9951 3.1339 3.1339 3.6604 3.6604 11.1454 11.1454 12.9229 12.9229 13.6821 13.6821 14.5811 14.5811 15.5676 15.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9385-0.6074 ( 5620 PWs) bands (ev): -10.7154 -10.7154 -10.4433 -10.4433 -0.7052 -0.7052 -0.3728 -0.3728 1.1213 1.1213 1.9372 1.9372 2.6272 2.6272 3.1217 3.1217 10.8787 10.8787 12.8920 12.8920 13.7970 13.7970 14.0759 14.0759 15.1969 15.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1267-0.1758 ( 5651 PWs) bands (ev): -10.2142 -10.2142 -10.0421 -10.0421 -0.5533 -0.5533 -0.4520 -0.4520 0.5909 0.5909 0.6932 0.6932 1.9892 1.9892 2.6443 2.6443 10.4383 10.4383 10.5411 10.5411 12.3707 12.3707 13.5894 13.5894 13.9610 13.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.1267 0.0799 ( 5658 PWs) bands (ev): -10.1775 -10.1775 -10.0017 -10.0017 -0.5446 -0.5446 -0.4634 -0.4634 0.4928 0.4928 0.5952 0.5952 1.9897 1.9897 2.6700 2.6700 10.2602 10.2602 10.3995 10.3995 12.6258 12.6258 13.5220 13.5220 13.8178 13.8178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.1267 0.3357 ( 5647 PWs) bands (ev): -10.3308 -10.3308 -10.1688 -10.1688 -0.5544 -0.5544 -0.3565 -0.3565 0.8312 0.8312 0.9895 0.9895 2.0023 2.0023 2.5763 2.5763 10.8955 10.8955 11.0049 11.0049 12.1894 12.1894 13.4612 13.4612 14.5790 14.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.1267 0.5914 ( 5637 PWs) bands (ev): -10.6217 -10.6217 -10.4740 -10.4740 -0.3449 -0.3449 -0.0277 -0.0277 1.2452 1.2452 1.5077 1.5077 2.1723 2.1723 2.5882 2.5882 11.1970 11.1970 12.2929 12.2929 13.2359 13.2359 13.8559 13.8559 15.3665 15.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1267 0.8472 ( 5641 PWs) bands (ev): -10.9507 -10.9507 -10.8059 -10.8059 0.0847 0.0847 0.3837 0.3837 1.4622 1.4622 1.8760 1.8760 2.5935 2.5935 3.1171 3.1171 11.6649 11.6649 13.2777 13.2777 13.5568 13.5568 14.7201 14.7202 15.3838 15.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1267 1.1029 ( 5623 PWs) bands (ev): -11.2120 -11.2120 -11.0635 -11.0635 0.2696 0.2696 0.7420 0.7420 1.8494 1.8494 2.3268 2.3268 3.1520 3.1520 3.6384 3.6384 12.0495 12.0495 12.5703 12.5703 13.5311 13.5311 13.8810 13.8810 14.4251 14.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1267-1.4546 ( 5621 PWs) bands (ev): -11.3306 -11.3306 -11.1795 -11.1795 0.2570 0.2570 0.8505 0.8505 2.4170 2.4170 2.6036 2.6036 3.5296 3.5296 3.6599 3.6599 11.8261 11.8261 12.1011 12.1011 13.2329 13.2330 13.8093 13.8093 14.3480 14.3481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1267-1.1988 ( 5617 PWs) bands (ev): -11.2758 -11.2758 -11.1260 -11.1260 0.2683 0.2683 0.8099 0.8099 2.0742 2.0742 2.5066 2.5066 3.3074 3.3074 3.7142 3.7142 11.8015 11.8015 12.8251 12.8251 13.0013 13.0013 13.8146 13.8146 14.3349 14.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1267-0.9431 ( 5635 PWs) bands (ev): -11.0616 -11.0616 -10.9157 -10.9157 0.2036 0.2036 0.5328 0.5328 1.5707 1.5707 2.0126 2.0126 2.8168 2.8168 3.3498 3.3498 11.9617 11.9617 12.8311 12.8311 13.7569 13.7569 14.5164 14.5164 14.7824 14.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8431 0.8431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1267-0.6873 ( 5635 PWs) bands (ev): -10.7466 -10.7466 -10.6013 -10.6013 -0.1934 -0.1934 0.1288 0.1288 1.3341 1.3341 1.6710 1.6710 2.2906 2.2906 2.7365 2.7365 11.3183 11.3183 12.7376 12.7376 13.8358 13.8358 14.1411 14.1411 15.4866 15.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1267-0.4316 ( 5628 PWs) bands (ev): -10.4284 -10.4284 -10.2728 -10.2728 -0.5119 -0.5119 -0.2555 -0.2555 1.0009 1.0009 1.1935 1.1935 2.0370 2.0370 2.5418 2.5418 11.0528 11.0528 11.4649 11.4649 12.3917 12.3917 13.5061 13.5061 14.9095 14.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1901-1.4066 ( 5652 PWs) bands (ev): -10.0262 -10.0262 -10.0262 -10.0262 -0.5642 -0.5642 -0.5642 -0.5642 0.4476 0.4476 0.4476 0.4476 2.3525 2.3525 2.3525 2.3525 10.0465 10.0465 10.0465 10.0465 13.4182 13.4182 13.4182 13.4182 13.5090 13.5090 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 k =-0.5000-0.1901-1.1509 ( 5634 PWs) bands (ev): -10.1398 -10.1398 -10.1395 -10.1395 -0.4713 -0.4713 -0.4187 -0.4187 0.5618 0.5618 0.6689 0.6689 2.2663 2.2663 2.3293 2.3293 10.4861 10.4861 10.4969 10.4969 12.7143 12.7143 12.7437 12.7437 14.5930 14.6006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1901-0.8951 ( 5622 PWs) bands (ev): -10.4326 -10.4326 -10.4321 -10.4321 -0.1479 -0.1479 -0.0571 -0.0571 0.9518 0.9518 1.1981 1.1981 2.1114 2.1114 2.2826 2.2826 11.4619 11.4619 11.4726 11.4726 12.9036 12.9036 12.9413 12.9413 15.6685 15.6738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1901-0.6394 ( 5646 PWs) bands (ev): -10.7928 -10.7928 -10.7923 -10.7923 0.2856 0.2856 0.3801 0.3801 1.4434 1.4434 1.8263 1.8263 2.1925 2.1925 2.5000 2.5000 12.2324 12.2324 12.2507 12.2507 14.1673 14.1673 14.1803 14.1803 15.7467 15.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1901-0.3836 ( 5636 PWs) bands (ev): -11.1033 -11.1033 -11.1030 -11.1030 0.5291 0.5291 0.5690 0.5690 2.0201 2.0201 2.1917 2.1917 2.9853 2.9853 3.1333 3.1333 12.9658 12.9658 13.0100 13.0100 13.2113 13.2113 13.2941 13.2941 14.9453 14.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1901-0.1279 ( 5614 PWs) bands (ev): -11.2796 -11.2796 -11.2795 -11.2795 0.5487 0.5487 0.5561 0.5561 2.5551 2.5551 2.5967 2.5967 3.6655 3.6655 3.7063 3.7063 11.7660 11.7660 11.7780 11.7780 13.4392 13.4392 13.4796 13.4797 14.7443 14.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9846 ev ! total energy = -78.69643421 Ry Harris-Foulkes estimate = -78.69643422 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.37561442 Ry hartree contribution = 7.08915759 Ry xc contribution = -12.92757365 Ry ewald contribution = -75.23355337 Ry smearing contrib. (-TS) = -0.00007920 Ry convergence has been achieved in 6 iterations Writing output data file Cs.save init_run : 10.64s CPU 11.04s WALL ( 1 calls) electrons : 282.93s CPU 290.73s WALL ( 1 calls) Called by init_run: wfcinit : 10.50s CPU 10.71s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 253.86s CPU 261.00s WALL ( 6 calls) sum_band : 28.98s CPU 29.26s WALL ( 6 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 7 calls) v_h : 0.01s CPU 0.00s WALL ( 7 calls) v_xc : 0.04s CPU 0.04s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.54s WALL ( 4407 calls) cegterg : 234.08s CPU 236.15s WALL ( 2034 calls) Called by sum_band: Called by *egterg: h_psi : 201.55s CPU 203.32s WALL ( 11892 calls) g_psi : 0.24s CPU 0.25s WALL ( 9519 calls) cdiaghg : 31.80s CPU 32.10s WALL ( 11553 calls) cegterg:over : 3.35s CPU 3.43s WALL ( 9519 calls) cegterg:upda : 3.36s CPU 3.34s WALL ( 9519 calls) cegterg:last : 1.08s CPU 1.16s WALL ( 2469 calls) cdiaghg:chol : 1.98s CPU 1.96s WALL ( 11553 calls) cdiaghg:inve : 0.62s CPU 0.59s WALL ( 11553 calls) cdiaghg:para : 2.40s CPU 2.14s WALL ( 23106 calls) Called by h_psi: h_psi:vloc : 187.69s CPU 189.49s WALL ( 11892 calls) h_psi:vnl : 13.61s CPU 13.61s WALL ( 11892 calls) add_vuspsi : 8.78s CPU 8.62s WALL ( 11892 calls) General routines calbec : 4.79s CPU 4.96s WALL ( 11892 calls) fft : 0.05s CPU 0.05s WALL ( 115 calls) fftw : 203.76s CPU 205.81s WALL ( 839292 calls) Parallel routines fft_scatter : 61.56s CPU 62.43s WALL ( 839407 calls) PWSCF : 5m 3.27s CPU 5m30.83s WALL This run was terminated on: 17:32:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=