Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30: 2 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 35 35 11 558 558 108 Max 36 36 12 561 561 111 Sum 1273 1273 423 20143 20143 3931 bravais-lattice index = 14 lattice parameter (alat) = 7.3218 a.u. unit-cell volume = 208.2131 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 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)= 7.321841 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.677858 celldm(5)= -0.677858 celldm(6)= 0.355715 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.355715 0.934594 0.000000 ) a(3) = ( -0.677858 -0.467297 0.567576 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.380609 0.880939 ) b(2) = ( 0.000000 1.069983 0.880939 ) b(3) = ( 0.000000 0.000000 1.761879 ) PseudoPot. # 1 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ru 16.00 101.07000 Ru( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 426 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011223 k( 2) = ( 0.0000000 0.0000000 0.1601708), wk = 0.0022447 k( 3) = ( 0.0000000 0.0000000 0.3203416), wk = 0.0022447 k( 4) = ( 0.0000000 0.0000000 0.4805124), wk = 0.0022447 k( 5) = ( 0.0000000 0.0000000 0.6406832), wk = 0.0022447 k( 6) = ( 0.0000000 0.0000000 0.8008540), wk = 0.0022447 k( 7) = ( 0.0000000 0.1188870 0.0978822), wk = 0.0022447 k( 8) = ( 0.0000000 0.1188870 0.2580530), wk = 0.0022447 k( 9) = ( 0.0000000 0.1188870 0.4182238), wk = 0.0022447 k( 10) = ( 0.0000000 0.1188870 0.5783946), wk = 0.0022447 k( 11) = ( 0.0000000 0.1188870 0.7385654), wk = 0.0022447 k( 12) = ( 0.0000000 0.1188870 0.8987362), wk = 0.0022447 k( 13) = ( 0.0000000 0.1188870 -0.7029719), wk = 0.0022447 k( 14) = ( 0.0000000 0.1188870 -0.5428011), wk = 0.0022447 k( 15) = ( 0.0000000 0.1188870 -0.3826303), wk = 0.0022447 k( 16) = ( 0.0000000 0.1188870 -0.2224595), wk = 0.0022447 k( 17) = ( 0.0000000 0.1188870 -0.0622886), wk = 0.0022447 k( 18) = ( 0.0000000 0.2377740 0.1957643), wk = 0.0022447 k( 19) = ( 0.0000000 0.2377740 0.3559351), wk = 0.0022447 k( 20) = ( 0.0000000 0.2377740 0.5161059), wk = 0.0022447 k( 21) = ( 0.0000000 0.2377740 0.6762768), wk = 0.0022447 k( 22) = ( 0.0000000 0.2377740 0.8364476), wk = 0.0022447 k( 23) = ( 0.0000000 0.2377740 0.9966184), wk = 0.0022447 k( 24) = ( 0.0000000 0.2377740 -0.6050897), wk = 0.0022447 k( 25) = ( 0.0000000 0.2377740 -0.4449189), wk = 0.0022447 k( 26) = ( 0.0000000 0.2377740 -0.2847481), wk = 0.0022447 k( 27) = ( 0.0000000 0.2377740 -0.1245773), wk = 0.0022447 k( 28) = ( 0.0000000 0.2377740 0.0355935), wk = 0.0022447 k( 29) = ( 0.0000000 0.3566610 0.2936465), wk = 0.0022447 k( 30) = ( 0.0000000 0.3566610 0.4538173), wk = 0.0022447 k( 31) = ( 0.0000000 0.3566610 0.6139881), wk = 0.0022447 k( 32) = ( 0.0000000 0.3566610 0.7741589), wk = 0.0022447 k( 33) = ( 0.0000000 0.3566610 0.9343297), wk = 0.0022447 k( 34) = ( 0.0000000 0.3566610 1.0945005), wk = 0.0022447 k( 35) = ( 0.0000000 0.3566610 -0.5072076), wk = 0.0022447 k( 36) = ( 0.0000000 0.3566610 -0.3470368), wk = 0.0022447 k( 37) = ( 0.0000000 0.3566610 -0.1868659), wk = 0.0022447 k( 38) = ( 0.0000000 0.3566610 -0.0266951), wk = 0.0022447 k( 39) = ( 0.0000000 0.3566610 0.1334757), wk = 0.0022447 k( 40) = ( 0.0000000 0.4755479 0.3915286), wk = 0.0022447 k( 41) = ( 0.0000000 0.4755479 0.5516995), wk = 0.0022447 k( 42) = ( 0.0000000 0.4755479 0.7118703), wk = 0.0022447 k( 43) = ( 0.0000000 0.4755479 0.8720411), wk = 0.0022447 k( 44) = ( 0.0000000 0.4755479 1.0322119), wk = 0.0022447 k( 45) = ( 0.0000000 0.4755479 1.1923827), wk = 0.0022447 k( 46) = ( 0.0000000 0.4755479 -0.4093254), wk = 0.0022447 k( 47) = ( 0.0000000 0.4755479 -0.2491546), wk = 0.0022447 k( 48) = ( 0.0000000 0.4755479 -0.0889838), wk = 0.0022447 k( 49) = ( 0.0000000 0.4755479 0.0711870), wk = 0.0022447 k( 50) = ( 0.0000000 0.4755479 0.2313578), wk = 0.0022447 k( 51) = ( 0.1111111 -0.0422899 0.0978822), wk = 0.0022447 k( 52) = ( 0.1111111 -0.0422899 0.2580530), wk = 0.0022447 k( 53) = ( 0.1111111 -0.0422899 0.4182238), wk = 0.0022447 k( 54) = ( 0.1111111 -0.0422899 0.5783946), wk = 0.0022447 k( 55) = ( 0.1111111 -0.0422899 0.7385654), wk = 0.0022447 k( 56) = ( 0.1111111 -0.0422899 0.8987362), wk = 0.0022447 k( 57) = ( 0.1111111 -0.0422899 -0.7029719), wk = 0.0022447 k( 58) = ( 0.1111111 -0.0422899 -0.5428011), wk = 0.0022447 k( 59) = ( 0.1111111 -0.0422899 -0.3826303), wk = 0.0022447 k( 60) = ( 0.1111111 -0.0422899 -0.2224595), wk = 0.0022447 k( 61) = ( 0.1111111 -0.0422899 -0.0622886), wk = 0.0022447 k( 62) = ( 0.1111111 0.0765971 0.1957643), wk = 0.0022447 k( 63) = ( 0.1111111 0.0765971 0.3559351), wk = 0.0022447 k( 64) = ( 0.1111111 0.0765971 0.5161059), wk = 0.0022447 k( 65) = ( 0.1111111 0.0765971 0.6762768), wk = 0.0022447 k( 66) = ( 0.1111111 0.0765971 0.8364476), wk = 0.0022447 k( 67) = ( 0.1111111 0.0765971 0.9966184), wk = 0.0022447 k( 68) = ( 0.1111111 0.0765971 -0.6050897), wk = 0.0022447 k( 69) = ( 0.1111111 0.0765971 -0.4449189), wk = 0.0022447 k( 70) = ( 0.1111111 0.0765971 -0.2847481), wk = 0.0022447 k( 71) = ( 0.1111111 0.0765971 -0.1245773), wk = 0.0022447 k( 72) = ( 0.1111111 0.0765971 0.0355935), wk = 0.0022447 k( 73) = ( 0.1111111 0.1954841 0.2936465), wk = 0.0022447 k( 74) = ( 0.1111111 0.1954841 0.4538173), wk = 0.0022447 k( 75) = ( 0.1111111 0.1954841 0.6139881), wk = 0.0022447 k( 76) = ( 0.1111111 0.1954841 0.7741589), wk = 0.0022447 k( 77) = ( 0.1111111 0.1954841 0.9343297), wk = 0.0022447 k( 78) = ( 0.1111111 0.1954841 1.0945005), wk = 0.0022447 k( 79) = ( 0.1111111 0.1954841 -0.5072076), wk = 0.0022447 k( 80) = ( 0.1111111 0.1954841 -0.3470368), wk = 0.0022447 k( 81) = ( 0.1111111 0.1954841 -0.1868659), wk = 0.0022447 k( 82) = ( 0.1111111 0.1954841 -0.0266951), wk = 0.0022447 k( 83) = ( 0.1111111 0.1954841 0.1334757), wk = 0.0022447 k( 84) = ( 0.1111111 0.3143710 0.3915286), wk = 0.0022447 k( 85) = ( 0.1111111 0.3143710 0.5516995), wk = 0.0022447 k( 86) = ( 0.1111111 0.3143710 0.7118703), wk = 0.0022447 k( 87) = ( 0.1111111 0.3143710 0.8720411), wk = 0.0022447 k( 88) = ( 0.1111111 0.3143710 1.0322119), wk = 0.0022447 k( 89) = ( 0.1111111 0.3143710 1.1923827), wk = 0.0022447 k( 90) = ( 0.1111111 0.3143710 -0.4093254), wk = 0.0022447 k( 91) = ( 0.1111111 0.3143710 -0.2491546), wk = 0.0022447 k( 92) = ( 0.1111111 0.3143710 -0.0889838), wk = 0.0022447 k( 93) = ( 0.1111111 0.3143710 0.0711870), wk = 0.0022447 k( 94) = ( 0.1111111 0.3143710 0.2313578), wk = 0.0022447 k( 95) = ( 0.1111111 0.4332580 0.4894108), wk = 0.0022447 k( 96) = ( 0.1111111 0.4332580 0.6495816), wk = 0.0022447 k( 97) = ( 0.1111111 0.4332580 0.8097524), wk = 0.0022447 k( 98) = ( 0.1111111 0.4332580 0.9699232), wk = 0.0022447 k( 99) = ( 0.1111111 0.4332580 1.1300940), wk = 0.0022447 k( 100) = ( 0.1111111 0.4332580 1.2902649), wk = 0.0022447 k( 101) = ( 0.1111111 0.4332580 -0.3114432), wk = 0.0022447 k( 102) = ( 0.1111111 0.4332580 -0.1512724), wk = 0.0022447 k( 103) = ( 0.1111111 0.4332580 0.0088984), wk = 0.0022447 k( 104) = ( 0.1111111 0.4332580 0.1690692), wk = 0.0022447 k( 105) = ( 0.1111111 0.4332580 0.3292400), wk = 0.0022447 k( 106) = ( 0.1111111 -0.5178379 -0.2936465), wk = 0.0022447 k( 107) = ( 0.1111111 -0.5178379 -0.1334757), wk = 0.0022447 k( 108) = ( 0.1111111 -0.5178379 0.0266951), wk = 0.0022447 k( 109) = ( 0.1111111 -0.5178379 0.1868659), wk = 0.0022447 k( 110) = ( 0.1111111 -0.5178379 0.3470368), wk = 0.0022447 k( 111) = ( 0.1111111 -0.5178379 0.5072076), wk = 0.0022447 k( 112) = ( 0.1111111 -0.5178379 -1.0945005), wk = 0.0022447 k( 113) = ( 0.1111111 -0.5178379 -0.9343297), wk = 0.0022447 k( 114) = ( 0.1111111 -0.5178379 -0.7741589), wk = 0.0022447 k( 115) = ( 0.1111111 -0.5178379 -0.6139881), wk = 0.0022447 k( 116) = ( 0.1111111 -0.5178379 -0.4538173), wk = 0.0022447 k( 117) = ( 0.1111111 -0.3989509 -0.1957643), wk = 0.0022447 k( 118) = ( 0.1111111 -0.3989509 -0.0355935), wk = 0.0022447 k( 119) = ( 0.1111111 -0.3989509 0.1245773), wk = 0.0022447 k( 120) = ( 0.1111111 -0.3989509 0.2847481), wk = 0.0022447 k( 121) = ( 0.1111111 -0.3989509 0.4449189), wk = 0.0022447 k( 122) = ( 0.1111111 -0.3989509 0.6050897), wk = 0.0022447 k( 123) = ( 0.1111111 -0.3989509 -0.9966184), wk = 0.0022447 k( 124) = ( 0.1111111 -0.3989509 -0.8364476), wk = 0.0022447 k( 125) = ( 0.1111111 -0.3989509 -0.6762768), wk = 0.0022447 k( 126) = ( 0.1111111 -0.3989509 -0.5161059), wk = 0.0022447 k( 127) = ( 0.1111111 -0.3989509 -0.3559351), wk = 0.0022447 k( 128) = ( 0.1111111 -0.2800639 -0.0978822), wk = 0.0022447 k( 129) = ( 0.1111111 -0.2800639 0.0622886), wk = 0.0022447 k( 130) = ( 0.1111111 -0.2800639 0.2224595), wk = 0.0022447 k( 131) = ( 0.1111111 -0.2800639 0.3826303), wk = 0.0022447 k( 132) = ( 0.1111111 -0.2800639 0.5428011), wk = 0.0022447 k( 133) = ( 0.1111111 -0.2800639 0.7029719), wk = 0.0022447 k( 134) = ( 0.1111111 -0.2800639 -0.8987362), wk = 0.0022447 k( 135) = ( 0.1111111 -0.2800639 -0.7385654), wk = 0.0022447 k( 136) = ( 0.1111111 -0.2800639 -0.5783946), wk = 0.0022447 k( 137) = ( 0.1111111 -0.2800639 -0.4182238), wk = 0.0022447 k( 138) = ( 0.1111111 -0.2800639 -0.2580530), wk = 0.0022447 k( 139) = ( 0.1111111 -0.1611769 -0.0000000), wk = 0.0022447 k( 140) = ( 0.1111111 -0.1611769 0.1601708), wk = 0.0044893 k( 141) = ( 0.1111111 -0.1611769 0.3203416), wk = 0.0044893 k( 142) = ( 0.1111111 -0.1611769 0.4805124), wk = 0.0044893 k( 143) = ( 0.1111111 -0.1611769 0.6406832), wk = 0.0044893 k( 144) = ( 0.1111111 -0.1611769 0.8008540), wk = 0.0044893 k( 145) = ( 0.2222222 -0.0845798 0.1957643), wk = 0.0022447 k( 146) = ( 0.2222222 -0.0845798 0.3559351), wk = 0.0022447 k( 147) = ( 0.2222222 -0.0845798 0.5161059), wk = 0.0022447 k( 148) = ( 0.2222222 -0.0845798 0.6762768), wk = 0.0022447 k( 149) = ( 0.2222222 -0.0845798 0.8364476), wk = 0.0022447 k( 150) = ( 0.2222222 -0.0845798 0.9966184), wk = 0.0022447 k( 151) = ( 0.2222222 -0.0845798 -0.6050897), wk = 0.0022447 k( 152) = ( 0.2222222 -0.0845798 -0.4449189), wk = 0.0022447 k( 153) = ( 0.2222222 -0.0845798 -0.2847481), wk = 0.0022447 k( 154) = ( 0.2222222 -0.0845798 -0.1245773), wk = 0.0022447 k( 155) = ( 0.2222222 -0.0845798 0.0355935), wk = 0.0022447 k( 156) = ( 0.2222222 0.0343072 0.2936465), wk = 0.0022447 k( 157) = ( 0.2222222 0.0343072 0.4538173), wk = 0.0022447 k( 158) = ( 0.2222222 0.0343072 0.6139881), wk = 0.0022447 k( 159) = ( 0.2222222 0.0343072 0.7741589), wk = 0.0022447 k( 160) = ( 0.2222222 0.0343072 0.9343297), wk = 0.0022447 k( 161) = ( 0.2222222 0.0343072 1.0945005), wk = 0.0022447 k( 162) = ( 0.2222222 0.0343072 -0.5072076), wk = 0.0022447 k( 163) = ( 0.2222222 0.0343072 -0.3470368), wk = 0.0022447 k( 164) = ( 0.2222222 0.0343072 -0.1868659), wk = 0.0022447 k( 165) = ( 0.2222222 0.0343072 -0.0266951), wk = 0.0022447 k( 166) = ( 0.2222222 0.0343072 0.1334757), wk = 0.0022447 k( 167) = ( 0.2222222 0.1531942 0.3915286), wk = 0.0022447 k( 168) = ( 0.2222222 0.1531942 0.5516995), wk = 0.0022447 k( 169) = ( 0.2222222 0.1531942 0.7118703), wk = 0.0022447 k( 170) = ( 0.2222222 0.1531942 0.8720411), wk = 0.0022447 k( 171) = ( 0.2222222 0.1531942 1.0322119), wk = 0.0022447 k( 172) = ( 0.2222222 0.1531942 1.1923827), wk = 0.0022447 k( 173) = ( 0.2222222 0.1531942 -0.4093254), wk = 0.0022447 k( 174) = ( 0.2222222 0.1531942 -0.2491546), wk = 0.0022447 k( 175) = ( 0.2222222 0.1531942 -0.0889838), wk = 0.0022447 k( 176) = ( 0.2222222 0.1531942 0.0711870), wk = 0.0022447 k( 177) = ( 0.2222222 0.1531942 0.2313578), wk = 0.0022447 k( 178) = ( 0.2222222 0.2720811 0.4894108), wk = 0.0022447 k( 179) = ( 0.2222222 0.2720811 0.6495816), wk = 0.0022447 k( 180) = ( 0.2222222 0.2720811 0.8097524), wk = 0.0022447 k( 181) = ( 0.2222222 0.2720811 0.9699232), wk = 0.0022447 k( 182) = ( 0.2222222 0.2720811 1.1300940), wk = 0.0022447 k( 183) = ( 0.2222222 0.2720811 1.2902649), wk = 0.0022447 k( 184) = ( 0.2222222 0.2720811 -0.3114432), wk = 0.0022447 k( 185) = ( 0.2222222 0.2720811 -0.1512724), wk = 0.0022447 k( 186) = ( 0.2222222 0.2720811 0.0088984), wk = 0.0022447 k( 187) = ( 0.2222222 0.2720811 0.1690692), wk = 0.0022447 k( 188) = ( 0.2222222 0.2720811 0.3292400), wk = 0.0022447 k( 189) = ( 0.2222222 0.3909681 0.5872930), wk = 0.0022447 k( 190) = ( 0.2222222 0.3909681 0.7474638), wk = 0.0022447 k( 191) = ( 0.2222222 0.3909681 0.9076346), wk = 0.0022447 k( 192) = ( 0.2222222 0.3909681 1.0678054), wk = 0.0022447 k( 193) = ( 0.2222222 0.3909681 1.2279762), wk = 0.0022447 k( 194) = ( 0.2222222 0.3909681 1.3881470), wk = 0.0022447 k( 195) = ( 0.2222222 0.3909681 -0.2135611), wk = 0.0022447 k( 196) = ( 0.2222222 0.3909681 -0.0533903), wk = 0.0022447 k( 197) = ( 0.2222222 0.3909681 0.1067805), wk = 0.0022447 k( 198) = ( 0.2222222 0.3909681 0.2669513), wk = 0.0022447 k( 199) = ( 0.2222222 0.3909681 0.4271222), wk = 0.0022447 k( 200) = ( 0.2222222 -0.5601278 -0.1957643), wk = 0.0022447 k( 201) = ( 0.2222222 -0.5601278 -0.0355935), wk = 0.0022447 k( 202) = ( 0.2222222 -0.5601278 0.1245773), wk = 0.0022447 k( 203) = ( 0.2222222 -0.5601278 0.2847481), wk = 0.0022447 k( 204) = ( 0.2222222 -0.5601278 0.4449189), wk = 0.0022447 k( 205) = ( 0.2222222 -0.5601278 0.6050897), wk = 0.0022447 k( 206) = ( 0.2222222 -0.5601278 -0.9966184), wk = 0.0022447 k( 207) = ( 0.2222222 -0.5601278 -0.8364476), wk = 0.0022447 k( 208) = ( 0.2222222 -0.5601278 -0.6762768), wk = 0.0022447 k( 209) = ( 0.2222222 -0.5601278 -0.5161059), wk = 0.0022447 k( 210) = ( 0.2222222 -0.5601278 -0.3559351), wk = 0.0022447 k( 211) = ( 0.2222222 -0.4412408 -0.0978822), wk = 0.0022447 k( 212) = ( 0.2222222 -0.4412408 0.0622886), wk = 0.0022447 k( 213) = ( 0.2222222 -0.4412408 0.2224595), wk = 0.0022447 k( 214) = ( 0.2222222 -0.4412408 0.3826303), wk = 0.0022447 k( 215) = ( 0.2222222 -0.4412408 0.5428011), wk = 0.0022447 k( 216) = ( 0.2222222 -0.4412408 0.7029719), wk = 0.0022447 k( 217) = ( 0.2222222 -0.4412408 -0.8987362), wk = 0.0022447 k( 218) = ( 0.2222222 -0.4412408 -0.7385654), wk = 0.0022447 k( 219) = ( 0.2222222 -0.4412408 -0.5783946), wk = 0.0022447 k( 220) = ( 0.2222222 -0.4412408 -0.4182238), wk = 0.0022447 k( 221) = ( 0.2222222 -0.4412408 -0.2580530), wk = 0.0022447 k( 222) = ( 0.2222222 -0.3223538 -0.0000000), wk = 0.0022447 k( 223) = ( 0.2222222 -0.3223538 0.1601708), wk = 0.0044893 k( 224) = ( 0.2222222 -0.3223538 0.3203416), wk = 0.0044893 k( 225) = ( 0.2222222 -0.3223538 0.4805124), wk = 0.0044893 k( 226) = ( 0.2222222 -0.3223538 0.6406832), wk = 0.0044893 k( 227) = ( 0.2222222 -0.3223538 0.8008540), wk = 0.0044893 k( 228) = ( 0.2222222 -0.2034668 0.0978822), wk = 0.0022447 k( 229) = ( 0.2222222 -0.2034668 0.2580530), wk = 0.0022447 k( 230) = ( 0.2222222 -0.2034668 0.4182238), wk = 0.0022447 k( 231) = ( 0.2222222 -0.2034668 0.5783946), wk = 0.0022447 k( 232) = ( 0.2222222 -0.2034668 0.7385654), wk = 0.0022447 k( 233) = ( 0.2222222 -0.2034668 0.8987362), wk = 0.0022447 k( 234) = ( 0.2222222 -0.2034668 -0.7029719), wk = 0.0022447 k( 235) = ( 0.2222222 -0.2034668 -0.5428011), wk = 0.0022447 k( 236) = ( 0.2222222 -0.2034668 -0.3826303), wk = 0.0022447 k( 237) = ( 0.2222222 -0.2034668 -0.2224595), wk = 0.0022447 k( 238) = ( 0.2222222 -0.2034668 -0.0622886), wk = 0.0022447 k( 239) = ( 0.3333333 -0.1268697 0.2936465), wk = 0.0022447 k( 240) = ( 0.3333333 -0.1268697 0.4538173), wk = 0.0022447 k( 241) = ( 0.3333333 -0.1268697 0.6139881), wk = 0.0022447 k( 242) = ( 0.3333333 -0.1268697 0.7741589), wk = 0.0022447 k( 243) = ( 0.3333333 -0.1268697 0.9343297), wk = 0.0022447 k( 244) = ( 0.3333333 -0.1268697 1.0945005), wk = 0.0022447 k( 245) = ( 0.3333333 -0.1268697 -0.5072076), wk = 0.0022447 k( 246) = ( 0.3333333 -0.1268697 -0.3470368), wk = 0.0022447 k( 247) = ( 0.3333333 -0.1268697 -0.1868659), wk = 0.0022447 k( 248) = ( 0.3333333 -0.1268697 -0.0266951), wk = 0.0022447 k( 249) = ( 0.3333333 -0.1268697 0.1334757), wk = 0.0022447 k( 250) = ( 0.3333333 -0.0079827 0.3915286), wk = 0.0022447 k( 251) = ( 0.3333333 -0.0079827 0.5516995), wk = 0.0022447 k( 252) = ( 0.3333333 -0.0079827 0.7118703), wk = 0.0022447 k( 253) = ( 0.3333333 -0.0079827 0.8720411), wk = 0.0022447 k( 254) = ( 0.3333333 -0.0079827 1.0322119), wk = 0.0022447 k( 255) = ( 0.3333333 -0.0079827 1.1923827), wk = 0.0022447 k( 256) = ( 0.3333333 -0.0079827 -0.4093254), wk = 0.0022447 k( 257) = ( 0.3333333 -0.0079827 -0.2491546), wk = 0.0022447 k( 258) = ( 0.3333333 -0.0079827 -0.0889838), wk = 0.0022447 k( 259) = ( 0.3333333 -0.0079827 0.0711870), wk = 0.0022447 k( 260) = ( 0.3333333 -0.0079827 0.2313578), wk = 0.0022447 k( 261) = ( 0.3333333 0.1109042 0.4894108), wk = 0.0022447 k( 262) = ( 0.3333333 0.1109042 0.6495816), wk = 0.0022447 k( 263) = ( 0.3333333 0.1109042 0.8097524), wk = 0.0022447 k( 264) = ( 0.3333333 0.1109042 0.9699232), wk = 0.0022447 k( 265) = ( 0.3333333 0.1109042 1.1300940), wk = 0.0022447 k( 266) = ( 0.3333333 0.1109042 1.2902649), wk = 0.0022447 k( 267) = ( 0.3333333 0.1109042 -0.3114432), wk = 0.0022447 k( 268) = ( 0.3333333 0.1109042 -0.1512724), wk = 0.0022447 k( 269) = ( 0.3333333 0.1109042 0.0088984), wk = 0.0022447 k( 270) = ( 0.3333333 0.1109042 0.1690692), wk = 0.0022447 k( 271) = ( 0.3333333 0.1109042 0.3292400), wk = 0.0022447 k( 272) = ( 0.3333333 0.2297912 0.5872930), wk = 0.0022447 k( 273) = ( 0.3333333 0.2297912 0.7474638), wk = 0.0022447 k( 274) = ( 0.3333333 0.2297912 0.9076346), wk = 0.0022447 k( 275) = ( 0.3333333 0.2297912 1.0678054), wk = 0.0022447 k( 276) = ( 0.3333333 0.2297912 1.2279762), wk = 0.0022447 k( 277) = ( 0.3333333 0.2297912 1.3881470), wk = 0.0022447 k( 278) = ( 0.3333333 0.2297912 -0.2135611), wk = 0.0022447 k( 279) = ( 0.3333333 0.2297912 -0.0533903), wk = 0.0022447 k( 280) = ( 0.3333333 0.2297912 0.1067805), wk = 0.0022447 k( 281) = ( 0.3333333 0.2297912 0.2669513), wk = 0.0022447 k( 282) = ( 0.3333333 0.2297912 0.4271222), wk = 0.0022447 k( 283) = ( 0.3333333 0.3486782 0.6851751), wk = 0.0022447 k( 284) = ( 0.3333333 0.3486782 0.8453459), wk = 0.0022447 k( 285) = ( 0.3333333 0.3486782 1.0055168), wk = 0.0022447 k( 286) = ( 0.3333333 0.3486782 1.1656876), wk = 0.0022447 k( 287) = ( 0.3333333 0.3486782 1.3258584), wk = 0.0022447 k( 288) = ( 0.3333333 0.3486782 1.4860292), wk = 0.0022447 k( 289) = ( 0.3333333 0.3486782 -0.1156789), wk = 0.0022447 k( 290) = ( 0.3333333 0.3486782 0.0444919), wk = 0.0022447 k( 291) = ( 0.3333333 0.3486782 0.2046627), wk = 0.0022447 k( 292) = ( 0.3333333 0.3486782 0.3648335), wk = 0.0022447 k( 293) = ( 0.3333333 0.3486782 0.5250043), wk = 0.0022447 k( 294) = ( 0.3333333 -0.6024177 -0.0978822), wk = 0.0022447 k( 295) = ( 0.3333333 -0.6024177 0.0622886), wk = 0.0022447 k( 296) = ( 0.3333333 -0.6024177 0.2224595), wk = 0.0022447 k( 297) = ( 0.3333333 -0.6024177 0.3826303), wk = 0.0022447 k( 298) = ( 0.3333333 -0.6024177 0.5428011), wk = 0.0022447 k( 299) = ( 0.3333333 -0.6024177 0.7029719), wk = 0.0022447 k( 300) = ( 0.3333333 -0.6024177 -0.8987362), wk = 0.0022447 k( 301) = ( 0.3333333 -0.6024177 -0.7385654), wk = 0.0022447 k( 302) = ( 0.3333333 -0.6024177 -0.5783946), wk = 0.0022447 k( 303) = ( 0.3333333 -0.6024177 -0.4182238), wk = 0.0022447 k( 304) = ( 0.3333333 -0.6024177 -0.2580530), wk = 0.0022447 k( 305) = ( 0.3333333 -0.4835307 -0.0000000), wk = 0.0022447 k( 306) = ( 0.3333333 -0.4835307 0.1601708), wk = 0.0044893 k( 307) = ( 0.3333333 -0.4835307 0.3203416), wk = 0.0044893 k( 308) = ( 0.3333333 -0.4835307 0.4805124), wk = 0.0044893 k( 309) = ( 0.3333333 -0.4835307 0.6406832), wk = 0.0044893 k( 310) = ( 0.3333333 -0.4835307 0.8008540), wk = 0.0044893 k( 311) = ( 0.3333333 -0.3646437 0.0978822), wk = 0.0022447 k( 312) = ( 0.3333333 -0.3646437 0.2580530), wk = 0.0022447 k( 313) = ( 0.3333333 -0.3646437 0.4182238), wk = 0.0022447 k( 314) = ( 0.3333333 -0.3646437 0.5783946), wk = 0.0022447 k( 315) = ( 0.3333333 -0.3646437 0.7385654), wk = 0.0022447 k( 316) = ( 0.3333333 -0.3646437 0.8987362), wk = 0.0022447 k( 317) = ( 0.3333333 -0.3646437 -0.7029719), wk = 0.0022447 k( 318) = ( 0.3333333 -0.3646437 -0.5428011), wk = 0.0022447 k( 319) = ( 0.3333333 -0.3646437 -0.3826303), wk = 0.0022447 k( 320) = ( 0.3333333 -0.3646437 -0.2224595), wk = 0.0022447 k( 321) = ( 0.3333333 -0.3646437 -0.0622886), wk = 0.0022447 k( 322) = ( 0.3333333 -0.2457567 0.1957643), wk = 0.0022447 k( 323) = ( 0.3333333 -0.2457567 0.3559351), wk = 0.0022447 k( 324) = ( 0.3333333 -0.2457567 0.5161059), wk = 0.0022447 k( 325) = ( 0.3333333 -0.2457567 0.6762768), wk = 0.0022447 k( 326) = ( 0.3333333 -0.2457567 0.8364476), wk = 0.0022447 k( 327) = ( 0.3333333 -0.2457567 0.9966184), wk = 0.0022447 k( 328) = ( 0.3333333 -0.2457567 -0.6050897), wk = 0.0022447 k( 329) = ( 0.3333333 -0.2457567 -0.4449189), wk = 0.0022447 k( 330) = ( 0.3333333 -0.2457567 -0.2847481), wk = 0.0022447 k( 331) = ( 0.3333333 -0.2457567 -0.1245773), wk = 0.0022447 k( 332) = ( 0.3333333 -0.2457567 0.0355935), wk = 0.0022447 k( 333) = ( 0.4444444 -0.1691596 0.3915286), wk = 0.0022447 k( 334) = ( 0.4444444 -0.1691596 0.5516995), wk = 0.0022447 k( 335) = ( 0.4444444 -0.1691596 0.7118703), wk = 0.0022447 k( 336) = ( 0.4444444 -0.1691596 0.8720411), wk = 0.0022447 k( 337) = ( 0.4444444 -0.1691596 1.0322119), wk = 0.0022447 k( 338) = ( 0.4444444 -0.1691596 1.1923827), wk = 0.0022447 k( 339) = ( 0.4444444 -0.1691596 -0.4093254), wk = 0.0022447 k( 340) = ( 0.4444444 -0.1691596 -0.2491546), wk = 0.0022447 k( 341) = ( 0.4444444 -0.1691596 -0.0889838), wk = 0.0022447 k( 342) = ( 0.4444444 -0.1691596 0.0711870), wk = 0.0022447 k( 343) = ( 0.4444444 -0.1691596 0.2313578), wk = 0.0022447 k( 344) = ( 0.4444444 -0.0502726 0.4894108), wk = 0.0022447 k( 345) = ( 0.4444444 -0.0502726 0.6495816), wk = 0.0022447 k( 346) = ( 0.4444444 -0.0502726 0.8097524), wk = 0.0022447 k( 347) = ( 0.4444444 -0.0502726 0.9699232), wk = 0.0022447 k( 348) = ( 0.4444444 -0.0502726 1.1300940), wk = 0.0022447 k( 349) = ( 0.4444444 -0.0502726 1.2902649), wk = 0.0022447 k( 350) = ( 0.4444444 -0.0502726 -0.3114432), wk = 0.0022447 k( 351) = ( 0.4444444 -0.0502726 -0.1512724), wk = 0.0022447 k( 352) = ( 0.4444444 -0.0502726 0.0088984), wk = 0.0022447 k( 353) = ( 0.4444444 -0.0502726 0.1690692), wk = 0.0022447 k( 354) = ( 0.4444444 -0.0502726 0.3292400), wk = 0.0022447 k( 355) = ( 0.4444444 0.0686143 0.5872930), wk = 0.0022447 k( 356) = ( 0.4444444 0.0686143 0.7474638), wk = 0.0022447 k( 357) = ( 0.4444444 0.0686143 0.9076346), wk = 0.0022447 k( 358) = ( 0.4444444 0.0686143 1.0678054), wk = 0.0022447 k( 359) = ( 0.4444444 0.0686143 1.2279762), wk = 0.0022447 k( 360) = ( 0.4444444 0.0686143 1.3881470), wk = 0.0022447 k( 361) = ( 0.4444444 0.0686143 -0.2135611), wk = 0.0022447 k( 362) = ( 0.4444444 0.0686143 -0.0533903), wk = 0.0022447 k( 363) = ( 0.4444444 0.0686143 0.1067805), wk = 0.0022447 k( 364) = ( 0.4444444 0.0686143 0.2669513), wk = 0.0022447 k( 365) = ( 0.4444444 0.0686143 0.4271222), wk = 0.0022447 k( 366) = ( 0.4444444 0.1875013 0.6851751), wk = 0.0022447 k( 367) = ( 0.4444444 0.1875013 0.8453459), wk = 0.0022447 k( 368) = ( 0.4444444 0.1875013 1.0055168), wk = 0.0022447 k( 369) = ( 0.4444444 0.1875013 1.1656876), wk = 0.0022447 k( 370) = ( 0.4444444 0.1875013 1.3258584), wk = 0.0022447 k( 371) = ( 0.4444444 0.1875013 1.4860292), wk = 0.0022447 k( 372) = ( 0.4444444 0.1875013 -0.1156789), wk = 0.0022447 k( 373) = ( 0.4444444 0.1875013 0.0444919), wk = 0.0022447 k( 374) = ( 0.4444444 0.1875013 0.2046627), wk = 0.0022447 k( 375) = ( 0.4444444 0.1875013 0.3648335), wk = 0.0022447 k( 376) = ( 0.4444444 0.1875013 0.5250043), wk = 0.0022447 k( 377) = ( 0.4444444 0.3063883 0.7830573), wk = 0.0022447 k( 378) = ( 0.4444444 0.3063883 0.9432281), wk = 0.0022447 k( 379) = ( 0.4444444 0.3063883 1.1033989), wk = 0.0022447 k( 380) = ( 0.4444444 0.3063883 1.2635697), wk = 0.0022447 k( 381) = ( 0.4444444 0.3063883 1.4237405), wk = 0.0022447 k( 382) = ( 0.4444444 0.3063883 1.5839113), wk = 0.0022447 k( 383) = ( 0.4444444 0.3063883 -0.0177968), wk = 0.0022447 k( 384) = ( 0.4444444 0.3063883 0.1423741), wk = 0.0022447 k( 385) = ( 0.4444444 0.3063883 0.3025449), wk = 0.0022447 k( 386) = ( 0.4444444 0.3063883 0.4627157), wk = 0.0022447 k( 387) = ( 0.4444444 0.3063883 0.6228865), wk = 0.0022447 k( 388) = ( 0.4444444 -0.6447076 -0.0000000), wk = 0.0022447 k( 389) = ( 0.4444444 -0.6447076 0.1601708), wk = 0.0044893 k( 390) = ( 0.4444444 -0.6447076 0.3203416), wk = 0.0044893 k( 391) = ( 0.4444444 -0.6447076 0.4805124), wk = 0.0044893 k( 392) = ( 0.4444444 -0.6447076 0.6406832), wk = 0.0044893 k( 393) = ( 0.4444444 -0.6447076 0.8008540), wk = 0.0044893 k( 394) = ( 0.4444444 -0.5258206 0.0978822), wk = 0.0022447 k( 395) = ( 0.4444444 -0.5258206 0.2580530), wk = 0.0022447 k( 396) = ( 0.4444444 -0.5258206 0.4182238), wk = 0.0022447 k( 397) = ( 0.4444444 -0.5258206 0.5783946), wk = 0.0022447 k( 398) = ( 0.4444444 -0.5258206 0.7385654), wk = 0.0022447 k( 399) = ( 0.4444444 -0.5258206 0.8987362), wk = 0.0022447 k( 400) = ( 0.4444444 -0.5258206 -0.7029719), wk = 0.0022447 k( 401) = ( 0.4444444 -0.5258206 -0.5428011), wk = 0.0022447 k( 402) = ( 0.4444444 -0.5258206 -0.3826303), wk = 0.0022447 k( 403) = ( 0.4444444 -0.5258206 -0.2224595), wk = 0.0022447 k( 404) = ( 0.4444444 -0.5258206 -0.0622886), wk = 0.0022447 k( 405) = ( 0.4444444 -0.4069336 0.1957643), wk = 0.0022447 k( 406) = ( 0.4444444 -0.4069336 0.3559351), wk = 0.0022447 k( 407) = ( 0.4444444 -0.4069336 0.5161059), wk = 0.0022447 k( 408) = ( 0.4444444 -0.4069336 0.6762768), wk = 0.0022447 k( 409) = ( 0.4444444 -0.4069336 0.8364476), wk = 0.0022447 k( 410) = ( 0.4444444 -0.4069336 0.9966184), wk = 0.0022447 k( 411) = ( 0.4444444 -0.4069336 -0.6050897), wk = 0.0022447 k( 412) = ( 0.4444444 -0.4069336 -0.4449189), wk = 0.0022447 k( 413) = ( 0.4444444 -0.4069336 -0.2847481), wk = 0.0022447 k( 414) = ( 0.4444444 -0.4069336 -0.1245773), wk = 0.0022447 k( 415) = ( 0.4444444 -0.4069336 0.0355935), wk = 0.0022447 k( 416) = ( 0.4444444 -0.2880466 0.2936465), wk = 0.0022447 k( 417) = ( 0.4444444 -0.2880466 0.4538173), wk = 0.0022447 k( 418) = ( 0.4444444 -0.2880466 0.6139881), wk = 0.0022447 k( 419) = ( 0.4444444 -0.2880466 0.7741589), wk = 0.0022447 k( 420) = ( 0.4444444 -0.2880466 0.9343297), wk = 0.0022447 k( 421) = ( 0.4444444 -0.2880466 1.0945005), wk = 0.0022447 k( 422) = ( 0.4444444 -0.2880466 -0.5072076), wk = 0.0022447 k( 423) = ( 0.4444444 -0.2880466 -0.3470368), wk = 0.0022447 k( 424) = ( 0.4444444 -0.2880466 -0.1868659), wk = 0.0022447 k( 425) = ( 0.4444444 -0.2880466 -0.0266951), wk = 0.0022447 k( 426) = ( 0.4444444 -0.2880466 0.1334757), wk = 0.0022447 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011223 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0022447 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0022447 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0022447 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0022447 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0022447 k( 7) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0022447 k( 8) = ( 0.0000000 0.1111111 0.0909091), wk = 0.0022447 k( 9) = ( 0.0000000 0.1111111 0.1818182), wk = 0.0022447 k( 10) = ( 0.0000000 0.1111111 0.2727273), wk = 0.0022447 k( 11) = ( 0.0000000 0.1111111 0.3636364), wk = 0.0022447 k( 12) = ( 0.0000000 0.1111111 0.4545455), wk = 0.0022447 k( 13) = ( 0.0000000 0.1111111 -0.4545455), wk = 0.0022447 k( 14) = ( 0.0000000 0.1111111 -0.3636364), wk = 0.0022447 k( 15) = ( 0.0000000 0.1111111 -0.2727273), wk = 0.0022447 k( 16) = ( 0.0000000 0.1111111 -0.1818182), wk = 0.0022447 k( 17) = ( 0.0000000 0.1111111 -0.0909091), wk = 0.0022447 k( 18) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0022447 k( 19) = ( 0.0000000 0.2222222 0.0909091), wk = 0.0022447 k( 20) = ( 0.0000000 0.2222222 0.1818182), wk = 0.0022447 k( 21) = ( 0.0000000 0.2222222 0.2727273), wk = 0.0022447 k( 22) = ( 0.0000000 0.2222222 0.3636364), wk = 0.0022447 k( 23) = ( 0.0000000 0.2222222 0.4545455), wk = 0.0022447 k( 24) = ( 0.0000000 0.2222222 -0.4545455), wk = 0.0022447 k( 25) = ( 0.0000000 0.2222222 -0.3636364), wk = 0.0022447 k( 26) = ( 0.0000000 0.2222222 -0.2727273), wk = 0.0022447 k( 27) = ( 0.0000000 0.2222222 -0.1818182), wk = 0.0022447 k( 28) = ( 0.0000000 0.2222222 -0.0909091), wk = 0.0022447 k( 29) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0022447 k( 30) = ( 0.0000000 0.3333333 0.0909091), wk = 0.0022447 k( 31) = ( 0.0000000 0.3333333 0.1818182), wk = 0.0022447 k( 32) = ( 0.0000000 0.3333333 0.2727273), wk = 0.0022447 k( 33) = ( 0.0000000 0.3333333 0.3636364), wk = 0.0022447 k( 34) = ( 0.0000000 0.3333333 0.4545455), wk = 0.0022447 k( 35) = ( 0.0000000 0.3333333 -0.4545455), wk = 0.0022447 k( 36) = ( 0.0000000 0.3333333 -0.3636364), wk = 0.0022447 k( 37) = ( 0.0000000 0.3333333 -0.2727273), wk = 0.0022447 k( 38) = ( 0.0000000 0.3333333 -0.1818182), wk = 0.0022447 k( 39) = ( 0.0000000 0.3333333 -0.0909091), wk = 0.0022447 k( 40) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0022447 k( 41) = ( 0.0000000 0.4444444 0.0909091), wk = 0.0022447 k( 42) = ( 0.0000000 0.4444444 0.1818182), wk = 0.0022447 k( 43) = ( 0.0000000 0.4444444 0.2727273), wk = 0.0022447 k( 44) = ( 0.0000000 0.4444444 0.3636364), wk = 0.0022447 k( 45) = ( 0.0000000 0.4444444 0.4545455), wk = 0.0022447 k( 46) = ( 0.0000000 0.4444444 -0.4545455), wk = 0.0022447 k( 47) = ( 0.0000000 0.4444444 -0.3636364), wk = 0.0022447 k( 48) = ( 0.0000000 0.4444444 -0.2727273), wk = 0.0022447 k( 49) = ( 0.0000000 0.4444444 -0.1818182), wk = 0.0022447 k( 50) = ( 0.0000000 0.4444444 -0.0909091), wk = 0.0022447 k( 51) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0022447 k( 52) = ( 0.1111111 0.0000000 0.0909091), wk = 0.0022447 k( 53) = ( 0.1111111 0.0000000 0.1818182), wk = 0.0022447 k( 54) = ( 0.1111111 0.0000000 0.2727273), wk = 0.0022447 k( 55) = ( 0.1111111 0.0000000 0.3636364), wk = 0.0022447 k( 56) = ( 0.1111111 0.0000000 0.4545455), wk = 0.0022447 k( 57) = ( 0.1111111 0.0000000 -0.4545455), wk = 0.0022447 k( 58) = ( 0.1111111 0.0000000 -0.3636364), wk = 0.0022447 k( 59) = ( 0.1111111 0.0000000 -0.2727273), wk = 0.0022447 k( 60) = ( 0.1111111 0.0000000 -0.1818182), wk = 0.0022447 k( 61) = ( 0.1111111 0.0000000 -0.0909091), wk = 0.0022447 k( 62) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0022447 k( 63) = ( 0.1111111 0.1111111 0.0909091), wk = 0.0022447 k( 64) = ( 0.1111111 0.1111111 0.1818182), wk = 0.0022447 k( 65) = ( 0.1111111 0.1111111 0.2727273), wk = 0.0022447 k( 66) = ( 0.1111111 0.1111111 0.3636364), wk = 0.0022447 k( 67) = ( 0.1111111 0.1111111 0.4545455), wk = 0.0022447 k( 68) = ( 0.1111111 0.1111111 -0.4545455), wk = 0.0022447 k( 69) = ( 0.1111111 0.1111111 -0.3636364), wk = 0.0022447 k( 70) = ( 0.1111111 0.1111111 -0.2727273), wk = 0.0022447 k( 71) = ( 0.1111111 0.1111111 -0.1818182), wk = 0.0022447 k( 72) = ( 0.1111111 0.1111111 -0.0909091), wk = 0.0022447 k( 73) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0022447 k( 74) = ( 0.1111111 0.2222222 0.0909091), wk = 0.0022447 k( 75) = ( 0.1111111 0.2222222 0.1818182), wk = 0.0022447 k( 76) = ( 0.1111111 0.2222222 0.2727273), wk = 0.0022447 k( 77) = ( 0.1111111 0.2222222 0.3636364), wk = 0.0022447 k( 78) = ( 0.1111111 0.2222222 0.4545455), wk = 0.0022447 k( 79) = ( 0.1111111 0.2222222 -0.4545455), wk = 0.0022447 k( 80) = ( 0.1111111 0.2222222 -0.3636364), wk = 0.0022447 k( 81) = ( 0.1111111 0.2222222 -0.2727273), wk = 0.0022447 k( 82) = ( 0.1111111 0.2222222 -0.1818182), wk = 0.0022447 k( 83) = ( 0.1111111 0.2222222 -0.0909091), wk = 0.0022447 k( 84) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0022447 k( 85) = ( 0.1111111 0.3333333 0.0909091), wk = 0.0022447 k( 86) = ( 0.1111111 0.3333333 0.1818182), wk = 0.0022447 k( 87) = ( 0.1111111 0.3333333 0.2727273), wk = 0.0022447 k( 88) = ( 0.1111111 0.3333333 0.3636364), wk = 0.0022447 k( 89) = ( 0.1111111 0.3333333 0.4545455), wk = 0.0022447 k( 90) = ( 0.1111111 0.3333333 -0.4545455), wk = 0.0022447 k( 91) = ( 0.1111111 0.3333333 -0.3636364), wk = 0.0022447 k( 92) = ( 0.1111111 0.3333333 -0.2727273), wk = 0.0022447 k( 93) = ( 0.1111111 0.3333333 -0.1818182), wk = 0.0022447 k( 94) = ( 0.1111111 0.3333333 -0.0909091), wk = 0.0022447 k( 95) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0022447 k( 96) = ( 0.1111111 0.4444444 0.0909091), wk = 0.0022447 k( 97) = ( 0.1111111 0.4444444 0.1818182), wk = 0.0022447 k( 98) = ( 0.1111111 0.4444444 0.2727273), wk = 0.0022447 k( 99) = ( 0.1111111 0.4444444 0.3636364), wk = 0.0022447 k( 100) = ( 0.1111111 0.4444444 0.4545455), wk = 0.0022447 k( 101) = ( 0.1111111 0.4444444 -0.4545455), wk = 0.0022447 k( 102) = ( 0.1111111 0.4444444 -0.3636364), wk = 0.0022447 k( 103) = ( 0.1111111 0.4444444 -0.2727273), wk = 0.0022447 k( 104) = ( 0.1111111 0.4444444 -0.1818182), wk = 0.0022447 k( 105) = ( 0.1111111 0.4444444 -0.0909091), wk = 0.0022447 k( 106) = ( 0.1111111 -0.4444444 0.0000000), wk = 0.0022447 k( 107) = ( 0.1111111 -0.4444444 0.0909091), wk = 0.0022447 k( 108) = ( 0.1111111 -0.4444444 0.1818182), wk = 0.0022447 k( 109) = ( 0.1111111 -0.4444444 0.2727273), wk = 0.0022447 k( 110) = ( 0.1111111 -0.4444444 0.3636364), wk = 0.0022447 k( 111) = ( 0.1111111 -0.4444444 0.4545455), wk = 0.0022447 k( 112) = ( 0.1111111 -0.4444444 -0.4545455), wk = 0.0022447 k( 113) = ( 0.1111111 -0.4444444 -0.3636364), wk = 0.0022447 k( 114) = ( 0.1111111 -0.4444444 -0.2727273), wk = 0.0022447 k( 115) = ( 0.1111111 -0.4444444 -0.1818182), wk = 0.0022447 k( 116) = ( 0.1111111 -0.4444444 -0.0909091), wk = 0.0022447 k( 117) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0022447 k( 118) = ( 0.1111111 -0.3333333 0.0909091), wk = 0.0022447 k( 119) = ( 0.1111111 -0.3333333 0.1818182), wk = 0.0022447 k( 120) = ( 0.1111111 -0.3333333 0.2727273), wk = 0.0022447 k( 121) = ( 0.1111111 -0.3333333 0.3636364), wk = 0.0022447 k( 122) = ( 0.1111111 -0.3333333 0.4545455), wk = 0.0022447 k( 123) = ( 0.1111111 -0.3333333 -0.4545455), wk = 0.0022447 k( 124) = ( 0.1111111 -0.3333333 -0.3636364), wk = 0.0022447 k( 125) = ( 0.1111111 -0.3333333 -0.2727273), wk = 0.0022447 k( 126) = ( 0.1111111 -0.3333333 -0.1818182), wk = 0.0022447 k( 127) = ( 0.1111111 -0.3333333 -0.0909091), wk = 0.0022447 k( 128) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0022447 k( 129) = ( 0.1111111 -0.2222222 0.0909091), wk = 0.0022447 k( 130) = ( 0.1111111 -0.2222222 0.1818182), wk = 0.0022447 k( 131) = ( 0.1111111 -0.2222222 0.2727273), wk = 0.0022447 k( 132) = ( 0.1111111 -0.2222222 0.3636364), wk = 0.0022447 k( 133) = ( 0.1111111 -0.2222222 0.4545455), wk = 0.0022447 k( 134) = ( 0.1111111 -0.2222222 -0.4545455), wk = 0.0022447 k( 135) = ( 0.1111111 -0.2222222 -0.3636364), wk = 0.0022447 k( 136) = ( 0.1111111 -0.2222222 -0.2727273), wk = 0.0022447 k( 137) = ( 0.1111111 -0.2222222 -0.1818182), wk = 0.0022447 k( 138) = ( 0.1111111 -0.2222222 -0.0909091), wk = 0.0022447 k( 139) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0022447 k( 140) = ( 0.1111111 -0.1111111 0.0909091), wk = 0.0044893 k( 141) = ( 0.1111111 -0.1111111 0.1818182), wk = 0.0044893 k( 142) = ( 0.1111111 -0.1111111 0.2727273), wk = 0.0044893 k( 143) = ( 0.1111111 -0.1111111 0.3636364), wk = 0.0044893 k( 144) = ( 0.1111111 -0.1111111 0.4545455), wk = 0.0044893 k( 145) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0022447 k( 146) = ( 0.2222222 0.0000000 0.0909091), wk = 0.0022447 k( 147) = ( 0.2222222 0.0000000 0.1818182), wk = 0.0022447 k( 148) = ( 0.2222222 0.0000000 0.2727273), wk = 0.0022447 k( 149) = ( 0.2222222 0.0000000 0.3636364), wk = 0.0022447 k( 150) = ( 0.2222222 0.0000000 0.4545455), wk = 0.0022447 k( 151) = ( 0.2222222 0.0000000 -0.4545455), wk = 0.0022447 k( 152) = ( 0.2222222 0.0000000 -0.3636364), wk = 0.0022447 k( 153) = ( 0.2222222 0.0000000 -0.2727273), wk = 0.0022447 k( 154) = ( 0.2222222 0.0000000 -0.1818182), wk = 0.0022447 k( 155) = ( 0.2222222 0.0000000 -0.0909091), wk = 0.0022447 k( 156) = ( 0.2222222 0.1111111 -0.0000000), wk = 0.0022447 k( 157) = ( 0.2222222 0.1111111 0.0909091), wk = 0.0022447 k( 158) = ( 0.2222222 0.1111111 0.1818182), wk = 0.0022447 k( 159) = ( 0.2222222 0.1111111 0.2727273), wk = 0.0022447 k( 160) = ( 0.2222222 0.1111111 0.3636364), wk = 0.0022447 k( 161) = ( 0.2222222 0.1111111 0.4545455), wk = 0.0022447 k( 162) = ( 0.2222222 0.1111111 -0.4545455), wk = 0.0022447 k( 163) = ( 0.2222222 0.1111111 -0.3636364), wk = 0.0022447 k( 164) = ( 0.2222222 0.1111111 -0.2727273), wk = 0.0022447 k( 165) = ( 0.2222222 0.1111111 -0.1818182), wk = 0.0022447 k( 166) = ( 0.2222222 0.1111111 -0.0909091), wk = 0.0022447 k( 167) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0022447 k( 168) = ( 0.2222222 0.2222222 0.0909091), wk = 0.0022447 k( 169) = ( 0.2222222 0.2222222 0.1818182), wk = 0.0022447 k( 170) = ( 0.2222222 0.2222222 0.2727273), wk = 0.0022447 k( 171) = ( 0.2222222 0.2222222 0.3636364), wk = 0.0022447 k( 172) = ( 0.2222222 0.2222222 0.4545455), wk = 0.0022447 k( 173) = ( 0.2222222 0.2222222 -0.4545455), wk = 0.0022447 k( 174) = ( 0.2222222 0.2222222 -0.3636364), wk = 0.0022447 k( 175) = ( 0.2222222 0.2222222 -0.2727273), wk = 0.0022447 k( 176) = ( 0.2222222 0.2222222 -0.1818182), wk = 0.0022447 k( 177) = ( 0.2222222 0.2222222 -0.0909091), wk = 0.0022447 k( 178) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0022447 k( 179) = ( 0.2222222 0.3333333 0.0909091), wk = 0.0022447 k( 180) = ( 0.2222222 0.3333333 0.1818182), wk = 0.0022447 k( 181) = ( 0.2222222 0.3333333 0.2727273), wk = 0.0022447 k( 182) = ( 0.2222222 0.3333333 0.3636364), wk = 0.0022447 k( 183) = ( 0.2222222 0.3333333 0.4545455), wk = 0.0022447 k( 184) = ( 0.2222222 0.3333333 -0.4545455), wk = 0.0022447 k( 185) = ( 0.2222222 0.3333333 -0.3636364), wk = 0.0022447 k( 186) = ( 0.2222222 0.3333333 -0.2727273), wk = 0.0022447 k( 187) = ( 0.2222222 0.3333333 -0.1818182), wk = 0.0022447 k( 188) = ( 0.2222222 0.3333333 -0.0909091), wk = 0.0022447 k( 189) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0022447 k( 190) = ( 0.2222222 0.4444444 0.0909091), wk = 0.0022447 k( 191) = ( 0.2222222 0.4444444 0.1818182), wk = 0.0022447 k( 192) = ( 0.2222222 0.4444444 0.2727273), wk = 0.0022447 k( 193) = ( 0.2222222 0.4444444 0.3636364), wk = 0.0022447 k( 194) = ( 0.2222222 0.4444444 0.4545455), wk = 0.0022447 k( 195) = ( 0.2222222 0.4444444 -0.4545455), wk = 0.0022447 k( 196) = ( 0.2222222 0.4444444 -0.3636364), wk = 0.0022447 k( 197) = ( 0.2222222 0.4444444 -0.2727273), wk = 0.0022447 k( 198) = ( 0.2222222 0.4444444 -0.1818182), wk = 0.0022447 k( 199) = ( 0.2222222 0.4444444 -0.0909091), wk = 0.0022447 k( 200) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0022447 k( 201) = ( 0.2222222 -0.4444444 0.0909091), wk = 0.0022447 k( 202) = ( 0.2222222 -0.4444444 0.1818182), wk = 0.0022447 k( 203) = ( 0.2222222 -0.4444444 0.2727273), wk = 0.0022447 k( 204) = ( 0.2222222 -0.4444444 0.3636364), wk = 0.0022447 k( 205) = ( 0.2222222 -0.4444444 0.4545455), wk = 0.0022447 k( 206) = ( 0.2222222 -0.4444444 -0.4545455), wk = 0.0022447 k( 207) = ( 0.2222222 -0.4444444 -0.3636364), wk = 0.0022447 k( 208) = ( 0.2222222 -0.4444444 -0.2727273), wk = 0.0022447 k( 209) = ( 0.2222222 -0.4444444 -0.1818182), wk = 0.0022447 k( 210) = ( 0.2222222 -0.4444444 -0.0909091), wk = 0.0022447 k( 211) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0022447 k( 212) = ( 0.2222222 -0.3333333 0.0909091), wk = 0.0022447 k( 213) = ( 0.2222222 -0.3333333 0.1818182), wk = 0.0022447 k( 214) = ( 0.2222222 -0.3333333 0.2727273), wk = 0.0022447 k( 215) = ( 0.2222222 -0.3333333 0.3636364), wk = 0.0022447 k( 216) = ( 0.2222222 -0.3333333 0.4545455), wk = 0.0022447 k( 217) = ( 0.2222222 -0.3333333 -0.4545455), wk = 0.0022447 k( 218) = ( 0.2222222 -0.3333333 -0.3636364), wk = 0.0022447 k( 219) = ( 0.2222222 -0.3333333 -0.2727273), wk = 0.0022447 k( 220) = ( 0.2222222 -0.3333333 -0.1818182), wk = 0.0022447 k( 221) = ( 0.2222222 -0.3333333 -0.0909091), wk = 0.0022447 k( 222) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0022447 k( 223) = ( 0.2222222 -0.2222222 0.0909091), wk = 0.0044893 k( 224) = ( 0.2222222 -0.2222222 0.1818182), wk = 0.0044893 k( 225) = ( 0.2222222 -0.2222222 0.2727273), wk = 0.0044893 k( 226) = ( 0.2222222 -0.2222222 0.3636364), wk = 0.0044893 k( 227) = ( 0.2222222 -0.2222222 0.4545455), wk = 0.0044893 k( 228) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0022447 k( 229) = ( 0.2222222 -0.1111111 0.0909091), wk = 0.0022447 k( 230) = ( 0.2222222 -0.1111111 0.1818182), wk = 0.0022447 k( 231) = ( 0.2222222 -0.1111111 0.2727273), wk = 0.0022447 k( 232) = ( 0.2222222 -0.1111111 0.3636364), wk = 0.0022447 k( 233) = ( 0.2222222 -0.1111111 0.4545455), wk = 0.0022447 k( 234) = ( 0.2222222 -0.1111111 -0.4545455), wk = 0.0022447 k( 235) = ( 0.2222222 -0.1111111 -0.3636364), wk = 0.0022447 k( 236) = ( 0.2222222 -0.1111111 -0.2727273), wk = 0.0022447 k( 237) = ( 0.2222222 -0.1111111 -0.1818182), wk = 0.0022447 k( 238) = ( 0.2222222 -0.1111111 -0.0909091), wk = 0.0022447 k( 239) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0022447 k( 240) = ( 0.3333333 0.0000000 0.0909091), wk = 0.0022447 k( 241) = ( 0.3333333 0.0000000 0.1818182), wk = 0.0022447 k( 242) = ( 0.3333333 0.0000000 0.2727273), wk = 0.0022447 k( 243) = ( 0.3333333 0.0000000 0.3636364), wk = 0.0022447 k( 244) = ( 0.3333333 0.0000000 0.4545455), wk = 0.0022447 k( 245) = ( 0.3333333 0.0000000 -0.4545455), wk = 0.0022447 k( 246) = ( 0.3333333 0.0000000 -0.3636364), wk = 0.0022447 k( 247) = ( 0.3333333 0.0000000 -0.2727273), wk = 0.0022447 k( 248) = ( 0.3333333 0.0000000 -0.1818182), wk = 0.0022447 k( 249) = ( 0.3333333 0.0000000 -0.0909091), wk = 0.0022447 k( 250) = ( 0.3333333 0.1111111 -0.0000000), wk = 0.0022447 k( 251) = ( 0.3333333 0.1111111 0.0909091), wk = 0.0022447 k( 252) = ( 0.3333333 0.1111111 0.1818182), wk = 0.0022447 k( 253) = ( 0.3333333 0.1111111 0.2727273), wk = 0.0022447 k( 254) = ( 0.3333333 0.1111111 0.3636364), wk = 0.0022447 k( 255) = ( 0.3333333 0.1111111 0.4545455), wk = 0.0022447 k( 256) = ( 0.3333333 0.1111111 -0.4545455), wk = 0.0022447 k( 257) = ( 0.3333333 0.1111111 -0.3636364), wk = 0.0022447 k( 258) = ( 0.3333333 0.1111111 -0.2727273), wk = 0.0022447 k( 259) = ( 0.3333333 0.1111111 -0.1818182), wk = 0.0022447 k( 260) = ( 0.3333333 0.1111111 -0.0909091), wk = 0.0022447 k( 261) = ( 0.3333333 0.2222222 -0.0000000), wk = 0.0022447 k( 262) = ( 0.3333333 0.2222222 0.0909091), wk = 0.0022447 k( 263) = ( 0.3333333 0.2222222 0.1818182), wk = 0.0022447 k( 264) = ( 0.3333333 0.2222222 0.2727273), wk = 0.0022447 k( 265) = ( 0.3333333 0.2222222 0.3636364), wk = 0.0022447 k( 266) = ( 0.3333333 0.2222222 0.4545455), wk = 0.0022447 k( 267) = ( 0.3333333 0.2222222 -0.4545455), wk = 0.0022447 k( 268) = ( 0.3333333 0.2222222 -0.3636364), wk = 0.0022447 k( 269) = ( 0.3333333 0.2222222 -0.2727273), wk = 0.0022447 k( 270) = ( 0.3333333 0.2222222 -0.1818182), wk = 0.0022447 k( 271) = ( 0.3333333 0.2222222 -0.0909091), wk = 0.0022447 k( 272) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0022447 k( 273) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0022447 k( 274) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0022447 k( 275) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0022447 k( 276) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0022447 k( 277) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0022447 k( 278) = ( 0.3333333 0.3333333 -0.4545455), wk = 0.0022447 k( 279) = ( 0.3333333 0.3333333 -0.3636364), wk = 0.0022447 k( 280) = ( 0.3333333 0.3333333 -0.2727273), wk = 0.0022447 k( 281) = ( 0.3333333 0.3333333 -0.1818182), wk = 0.0022447 k( 282) = ( 0.3333333 0.3333333 -0.0909091), wk = 0.0022447 k( 283) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0022447 k( 284) = ( 0.3333333 0.4444444 0.0909091), wk = 0.0022447 k( 285) = ( 0.3333333 0.4444444 0.1818182), wk = 0.0022447 k( 286) = ( 0.3333333 0.4444444 0.2727273), wk = 0.0022447 k( 287) = ( 0.3333333 0.4444444 0.3636364), wk = 0.0022447 k( 288) = ( 0.3333333 0.4444444 0.4545455), wk = 0.0022447 k( 289) = ( 0.3333333 0.4444444 -0.4545455), wk = 0.0022447 k( 290) = ( 0.3333333 0.4444444 -0.3636364), wk = 0.0022447 k( 291) = ( 0.3333333 0.4444444 -0.2727273), wk = 0.0022447 k( 292) = ( 0.3333333 0.4444444 -0.1818182), wk = 0.0022447 k( 293) = ( 0.3333333 0.4444444 -0.0909091), wk = 0.0022447 k( 294) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0022447 k( 295) = ( 0.3333333 -0.4444444 0.0909091), wk = 0.0022447 k( 296) = ( 0.3333333 -0.4444444 0.1818182), wk = 0.0022447 k( 297) = ( 0.3333333 -0.4444444 0.2727273), wk = 0.0022447 k( 298) = ( 0.3333333 -0.4444444 0.3636364), wk = 0.0022447 k( 299) = ( 0.3333333 -0.4444444 0.4545455), wk = 0.0022447 k( 300) = ( 0.3333333 -0.4444444 -0.4545455), wk = 0.0022447 k( 301) = ( 0.3333333 -0.4444444 -0.3636364), wk = 0.0022447 k( 302) = ( 0.3333333 -0.4444444 -0.2727273), wk = 0.0022447 k( 303) = ( 0.3333333 -0.4444444 -0.1818182), wk = 0.0022447 k( 304) = ( 0.3333333 -0.4444444 -0.0909091), wk = 0.0022447 k( 305) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0022447 k( 306) = ( 0.3333333 -0.3333333 0.0909091), wk = 0.0044893 k( 307) = ( 0.3333333 -0.3333333 0.1818182), wk = 0.0044893 k( 308) = ( 0.3333333 -0.3333333 0.2727273), wk = 0.0044893 k( 309) = ( 0.3333333 -0.3333333 0.3636364), wk = 0.0044893 k( 310) = ( 0.3333333 -0.3333333 0.4545455), wk = 0.0044893 k( 311) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0022447 k( 312) = ( 0.3333333 -0.2222222 0.0909091), wk = 0.0022447 k( 313) = ( 0.3333333 -0.2222222 0.1818182), wk = 0.0022447 k( 314) = ( 0.3333333 -0.2222222 0.2727273), wk = 0.0022447 k( 315) = ( 0.3333333 -0.2222222 0.3636364), wk = 0.0022447 k( 316) = ( 0.3333333 -0.2222222 0.4545455), wk = 0.0022447 k( 317) = ( 0.3333333 -0.2222222 -0.4545455), wk = 0.0022447 k( 318) = ( 0.3333333 -0.2222222 -0.3636364), wk = 0.0022447 k( 319) = ( 0.3333333 -0.2222222 -0.2727273), wk = 0.0022447 k( 320) = ( 0.3333333 -0.2222222 -0.1818182), wk = 0.0022447 k( 321) = ( 0.3333333 -0.2222222 -0.0909091), wk = 0.0022447 k( 322) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0022447 k( 323) = ( 0.3333333 -0.1111111 0.0909091), wk = 0.0022447 k( 324) = ( 0.3333333 -0.1111111 0.1818182), wk = 0.0022447 k( 325) = ( 0.3333333 -0.1111111 0.2727273), wk = 0.0022447 k( 326) = ( 0.3333333 -0.1111111 0.3636364), wk = 0.0022447 k( 327) = ( 0.3333333 -0.1111111 0.4545455), wk = 0.0022447 k( 328) = ( 0.3333333 -0.1111111 -0.4545455), wk = 0.0022447 k( 329) = ( 0.3333333 -0.1111111 -0.3636364), wk = 0.0022447 k( 330) = ( 0.3333333 -0.1111111 -0.2727273), wk = 0.0022447 k( 331) = ( 0.3333333 -0.1111111 -0.1818182), wk = 0.0022447 k( 332) = ( 0.3333333 -0.1111111 -0.0909091), wk = 0.0022447 k( 333) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0022447 k( 334) = ( 0.4444444 0.0000000 0.0909091), wk = 0.0022447 k( 335) = ( 0.4444444 0.0000000 0.1818182), wk = 0.0022447 k( 336) = ( 0.4444444 0.0000000 0.2727273), wk = 0.0022447 k( 337) = ( 0.4444444 0.0000000 0.3636364), wk = 0.0022447 k( 338) = ( 0.4444444 0.0000000 0.4545455), wk = 0.0022447 k( 339) = ( 0.4444444 0.0000000 -0.4545455), wk = 0.0022447 k( 340) = ( 0.4444444 0.0000000 -0.3636364), wk = 0.0022447 k( 341) = ( 0.4444444 0.0000000 -0.2727273), wk = 0.0022447 k( 342) = ( 0.4444444 0.0000000 -0.1818182), wk = 0.0022447 k( 343) = ( 0.4444444 0.0000000 -0.0909091), wk = 0.0022447 k( 344) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0022447 k( 345) = ( 0.4444444 0.1111111 0.0909091), wk = 0.0022447 k( 346) = ( 0.4444444 0.1111111 0.1818182), wk = 0.0022447 k( 347) = ( 0.4444444 0.1111111 0.2727273), wk = 0.0022447 k( 348) = ( 0.4444444 0.1111111 0.3636364), wk = 0.0022447 k( 349) = ( 0.4444444 0.1111111 0.4545455), wk = 0.0022447 k( 350) = ( 0.4444444 0.1111111 -0.4545455), wk = 0.0022447 k( 351) = ( 0.4444444 0.1111111 -0.3636364), wk = 0.0022447 k( 352) = ( 0.4444444 0.1111111 -0.2727273), wk = 0.0022447 k( 353) = ( 0.4444444 0.1111111 -0.1818182), wk = 0.0022447 k( 354) = ( 0.4444444 0.1111111 -0.0909091), wk = 0.0022447 k( 355) = ( 0.4444444 0.2222222 -0.0000000), wk = 0.0022447 k( 356) = ( 0.4444444 0.2222222 0.0909091), wk = 0.0022447 k( 357) = ( 0.4444444 0.2222222 0.1818182), wk = 0.0022447 k( 358) = ( 0.4444444 0.2222222 0.2727273), wk = 0.0022447 k( 359) = ( 0.4444444 0.2222222 0.3636364), wk = 0.0022447 k( 360) = ( 0.4444444 0.2222222 0.4545455), wk = 0.0022447 k( 361) = ( 0.4444444 0.2222222 -0.4545455), wk = 0.0022447 k( 362) = ( 0.4444444 0.2222222 -0.3636364), wk = 0.0022447 k( 363) = ( 0.4444444 0.2222222 -0.2727273), wk = 0.0022447 k( 364) = ( 0.4444444 0.2222222 -0.1818182), wk = 0.0022447 k( 365) = ( 0.4444444 0.2222222 -0.0909091), wk = 0.0022447 k( 366) = ( 0.4444444 0.3333333 -0.0000000), wk = 0.0022447 k( 367) = ( 0.4444444 0.3333333 0.0909091), wk = 0.0022447 k( 368) = ( 0.4444444 0.3333333 0.1818182), wk = 0.0022447 k( 369) = ( 0.4444444 0.3333333 0.2727273), wk = 0.0022447 k( 370) = ( 0.4444444 0.3333333 0.3636364), wk = 0.0022447 k( 371) = ( 0.4444444 0.3333333 0.4545455), wk = 0.0022447 k( 372) = ( 0.4444444 0.3333333 -0.4545455), wk = 0.0022447 k( 373) = ( 0.4444444 0.3333333 -0.3636364), wk = 0.0022447 k( 374) = ( 0.4444444 0.3333333 -0.2727273), wk = 0.0022447 k( 375) = ( 0.4444444 0.3333333 -0.1818182), wk = 0.0022447 k( 376) = ( 0.4444444 0.3333333 -0.0909091), wk = 0.0022447 k( 377) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0022447 k( 378) = ( 0.4444444 0.4444444 0.0909091), wk = 0.0022447 k( 379) = ( 0.4444444 0.4444444 0.1818182), wk = 0.0022447 k( 380) = ( 0.4444444 0.4444444 0.2727273), wk = 0.0022447 k( 381) = ( 0.4444444 0.4444444 0.3636364), wk = 0.0022447 k( 382) = ( 0.4444444 0.4444444 0.4545455), wk = 0.0022447 k( 383) = ( 0.4444444 0.4444444 -0.4545455), wk = 0.0022447 k( 384) = ( 0.4444444 0.4444444 -0.3636364), wk = 0.0022447 k( 385) = ( 0.4444444 0.4444444 -0.2727273), wk = 0.0022447 k( 386) = ( 0.4444444 0.4444444 -0.1818182), wk = 0.0022447 k( 387) = ( 0.4444444 0.4444444 -0.0909091), wk = 0.0022447 k( 388) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0022447 k( 389) = ( 0.4444444 -0.4444444 0.0909091), wk = 0.0044893 k( 390) = ( 0.4444444 -0.4444444 0.1818182), wk = 0.0044893 k( 391) = ( 0.4444444 -0.4444444 0.2727273), wk = 0.0044893 k( 392) = ( 0.4444444 -0.4444444 0.3636364), wk = 0.0044893 k( 393) = ( 0.4444444 -0.4444444 0.4545455), wk = 0.0044893 k( 394) = ( 0.4444444 -0.3333333 -0.0000000), wk = 0.0022447 k( 395) = ( 0.4444444 -0.3333333 0.0909091), wk = 0.0022447 k( 396) = ( 0.4444444 -0.3333333 0.1818182), wk = 0.0022447 k( 397) = ( 0.4444444 -0.3333333 0.2727273), wk = 0.0022447 k( 398) = ( 0.4444444 -0.3333333 0.3636364), wk = 0.0022447 k( 399) = ( 0.4444444 -0.3333333 0.4545455), wk = 0.0022447 k( 400) = ( 0.4444444 -0.3333333 -0.4545455), wk = 0.0022447 k( 401) = ( 0.4444444 -0.3333333 -0.3636364), wk = 0.0022447 k( 402) = ( 0.4444444 -0.3333333 -0.2727273), wk = 0.0022447 k( 403) = ( 0.4444444 -0.3333333 -0.1818182), wk = 0.0022447 k( 404) = ( 0.4444444 -0.3333333 -0.0909091), wk = 0.0022447 k( 405) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0022447 k( 406) = ( 0.4444444 -0.2222222 0.0909091), wk = 0.0022447 k( 407) = ( 0.4444444 -0.2222222 0.1818182), wk = 0.0022447 k( 408) = ( 0.4444444 -0.2222222 0.2727273), wk = 0.0022447 k( 409) = ( 0.4444444 -0.2222222 0.3636364), wk = 0.0022447 k( 410) = ( 0.4444444 -0.2222222 0.4545455), wk = 0.0022447 k( 411) = ( 0.4444444 -0.2222222 -0.4545455), wk = 0.0022447 k( 412) = ( 0.4444444 -0.2222222 -0.3636364), wk = 0.0022447 k( 413) = ( 0.4444444 -0.2222222 -0.2727273), wk = 0.0022447 k( 414) = ( 0.4444444 -0.2222222 -0.1818182), wk = 0.0022447 k( 415) = ( 0.4444444 -0.2222222 -0.0909091), wk = 0.0022447 k( 416) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0022447 k( 417) = ( 0.4444444 -0.1111111 0.0909091), wk = 0.0022447 k( 418) = ( 0.4444444 -0.1111111 0.1818182), wk = 0.0022447 k( 419) = ( 0.4444444 -0.1111111 0.2727273), wk = 0.0022447 k( 420) = ( 0.4444444 -0.1111111 0.3636364), wk = 0.0022447 k( 421) = ( 0.4444444 -0.1111111 0.4545455), wk = 0.0022447 k( 422) = ( 0.4444444 -0.1111111 -0.4545455), wk = 0.0022447 k( 423) = ( 0.4444444 -0.1111111 -0.3636364), wk = 0.0022447 k( 424) = ( 0.4444444 -0.1111111 -0.2727273), wk = 0.0022447 k( 425) = ( 0.4444444 -0.1111111 -0.1818182), wk = 0.0022447 k( 426) = ( 0.4444444 -0.1111111 -0.0909091), wk = 0.0022447 Dense grid: 20143 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 156, 30) NL pseudopotentials 0.12 Mb ( 78, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.00 Mb ( 559) G-vector shells 0.00 Mb ( 257) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 156, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 21.99470, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 44.0 secs total energy = -197.82791145 Ry Harris-Foulkes estimate = -198.28267068 Ry estimated scf accuracy < 0.58188255 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 2.4 total cpu time spent up to now is 72.6 secs total energy = -197.84573067 Ry Harris-Foulkes estimate = -198.64096414 Ry estimated scf accuracy < 2.07253782 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 2.0 total cpu time spent up to now is 97.0 secs total energy = -198.15378784 Ry Harris-Foulkes estimate = -198.15464590 Ry estimated scf accuracy < 0.00204624 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-06, avg # of iterations = 4.1 total cpu time spent up to now is 133.2 secs total energy = -198.15458007 Ry Harris-Foulkes estimate = -198.15485357 Ry estimated scf accuracy < 0.00088228 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 1.1 total cpu time spent up to now is 153.4 secs total energy = -198.15469529 Ry Harris-Foulkes estimate = -198.15469780 Ry estimated scf accuracy < 0.00000842 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 3.0 total cpu time spent up to now is 180.8 secs total energy = -198.15469877 Ry Harris-Foulkes estimate = -198.15469923 Ry estimated scf accuracy < 0.00000150 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 203.7 secs total energy = -198.15469906 Ry Harris-Foulkes estimate = -198.15469914 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.1 total cpu time spent up to now is 223.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2525 PWs) bands (ev): -51.8633 -51.8633 -24.5825 -24.5825 -21.5348 -21.5348 -21.3561 -21.3561 6.9272 6.9272 13.5020 13.5020 15.0466 15.0466 15.6458 15.6458 15.7394 15.7394 17.5952 17.5952 22.4048 22.4048 23.0742 23.0742 24.7412 24.7412 24.8775 24.8775 25.0772 25.0772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1602 ( 2534 PWs) bands (ev): -51.8614 -51.8614 -24.5886 -24.5886 -21.5390 -21.5390 -21.3700 -21.3700 7.2117 7.2117 13.6942 13.6942 15.1671 15.1671 15.2832 15.2832 15.6024 15.6024 17.1674 17.1674 22.5545 22.5545 23.4674 23.4674 23.5524 23.5524 24.9277 24.9277 26.2078 26.2078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3203 ( 2524 PWs) bands (ev): -51.8563 -51.8563 -24.6049 -24.6049 -21.5499 -21.5499 -21.4065 -21.4065 8.0252 8.0252 14.1886 14.1886 14.3947 14.3947 15.4149 15.4149 15.6038 15.6038 16.1050 16.1050 22.3694 22.3694 22.9903 22.9903 24.1697 24.1697 24.5319 24.5319 26.3365 26.3365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4805 ( 2536 PWs) bands (ev): -51.8497 -51.8497 -24.6260 -24.6260 -21.5638 -21.5638 -21.4528 -21.4528 9.2326 9.2326 13.4791 13.4791 14.3804 14.3804 15.3429 15.3429 15.5133 15.5133 16.3137 16.3137 21.2743 21.2743 23.1394 23.1394 23.4484 23.4484 24.5865 24.5865 24.7022 24.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6407 ( 2530 PWs) bands (ev): -51.8437 -51.8437 -24.6451 -24.6451 -21.5760 -21.5760 -21.4936 -21.4936 10.5016 10.5016 12.8108 12.8108 13.8266 13.8266 15.6340 15.6340 15.8492 15.8492 17.3230 17.3230 19.9375 19.9375 21.8817 21.8817 22.7556 22.7556 23.7704 23.7704 24.7529 24.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9520 0.9520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8009 ( 2502 PWs) bands (ev): -51.8402 -51.8402 -24.6562 -24.6562 -21.5830 -21.5830 -21.5170 -21.5170 11.1612 11.1612 12.4605 12.4605 14.2127 14.2127 15.4958 15.4958 16.0453 16.0453 18.6001 18.6001 18.9704 18.9704 20.2236 20.2236 21.7314 21.7314 24.7266 24.7266 24.8419 24.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189 0.0979 ( 2528 PWs) bands (ev): -51.8618 -51.8618 -24.5875 -24.5875 -21.5392 -21.5392 -21.3662 -21.3662 7.1934 7.1934 13.5937 13.5937 15.0437 15.0437 15.3578 15.3578 15.7985 15.7985 17.3096 17.3096 21.9304 21.9304 23.2874 23.2874 23.7602 23.7602 25.3845 25.3845 25.9986 25.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189 0.2581 ( 2524 PWs) bands (ev): -51.8580 -51.8580 -24.5996 -24.5996 -21.5488 -21.5488 -21.3918 -21.3918 7.8044 7.8044 13.9289 13.9289 14.5014 14.5014 15.4170 15.4170 15.7548 15.7548 16.5647 16.5647 21.6778 21.6778 22.3874 22.3874 24.5030 24.5030 25.4733 25.4733 26.5350 26.5350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189 0.4182 ( 2528 PWs) bands (ev): -51.8522 -51.8522 -24.6185 -24.6185 -21.5628 -21.5628 -21.4317 -21.4317 8.8717 8.8717 13.5798 13.5798 14.4655 14.4655 15.2794 15.2794 15.7242 15.7242 16.1786 16.1786 21.1211 21.1211 22.0322 22.0322 24.4562 24.4562 24.9761 24.9761 26.2037 26.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189 0.5784 ( 2514 PWs) bands (ev): -51.8461 -51.8461 -24.6378 -24.6378 -21.5753 -21.5753 -21.4737 -21.4737 10.1699 10.1699 12.8979 12.8979 13.9441 13.9441 15.4916 15.4916 15.8404 15.8404 16.9278 16.9278 20.1782 20.1782 21.5417 21.5417 23.5644 23.5644 24.1311 24.1311 25.3141 25.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189 0.7386 ( 2506 PWs) bands (ev): -51.8417 -51.8417 -24.6516 -24.6516 -21.5821 -21.5821 -21.5053 -21.5053 11.1324 11.1324 12.4724 12.4724 13.8484 13.8484 15.6378 15.6378 16.0905 16.0905 17.8369 17.8369 19.3556 19.3556 20.3369 20.3369 22.2697 22.2697 24.4875 24.4875 25.2208 25.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189 0.8987 ( 2508 PWs) bands (ev): -51.8403 -51.8403 -24.6558 -24.6558 -21.5835 -21.5835 -21.5155 -21.5155 11.3262 11.3262 12.3564 12.3564 14.3433 14.3433 15.2026 15.2026 16.3009 16.3009 18.4022 18.4022 19.0585 19.0585 19.6068 19.6068 21.8862 21.8862 24.8020 24.8020 25.5377 25.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189-0.7030 ( 2507 PWs) bands (ev): -51.8424 -51.8424 -24.6492 -24.6492 -21.5811 -21.5811 -21.4997 -21.4997 10.9900 10.9900 12.5397 12.5397 13.7682 13.7682 15.6978 15.6978 16.0119 16.0119 17.6305 17.6305 19.5093 19.5093 20.6189 20.6189 22.4933 22.4933 24.3455 24.3455 25.2036 25.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189-0.5428 ( 2512 PWs) bands (ev): -51.8473 -51.8473 -24.6338 -24.6338 -21.5729 -21.5729 -21.4648 -21.4648 9.8824 9.8824 13.0321 13.0321 14.0890 14.0890 15.3876 15.3876 15.7984 15.7984 16.7374 16.7374 20.3944 20.3944 21.7256 21.7256 23.8581 23.8581 24.2403 24.2403 25.4037 25.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189-0.3826 ( 2528 PWs) bands (ev): -51.8536 -51.8536 -24.6140 -24.6140 -21.5596 -21.5596 -21.4222 -21.4222 8.6035 8.6035 13.7457 13.7457 14.4221 14.4221 15.3924 15.3924 15.7225 15.7225 16.1015 16.1015 21.2915 21.2915 22.0801 22.0801 24.5735 24.5735 25.1044 25.1044 26.4918 26.4918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189-0.2225 ( 2528 PWs) bands (ev): -51.8591 -51.8591 -24.5961 -24.5961 -21.5461 -21.5461 -21.3845 -21.3845 7.6245 7.6245 13.8425 13.8425 14.6601 14.6601 15.3555 15.3555 15.7824 15.7824 16.7723 16.7723 21.7434 21.7434 22.5405 22.5405 24.3490 24.3490 25.5399 25.5399 26.4840 26.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1189-0.0623 ( 2526 PWs) bands (ev): -51.8622 -51.8622 -24.5861 -24.5861 -21.5381 -21.5381 -21.3634 -21.3634 7.1305 7.1305 13.5550 13.5550 15.0520 15.0520 15.4512 15.4512 15.7680 15.7680 17.3883 17.3883 21.9761 21.9761 23.3665 23.3665 23.8258 23.8258 25.1593 25.1593 25.9197 25.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.1958 ( 2529 PWs) bands (ev): -51.8580 -51.8580 -24.6002 -24.6002 -21.5531 -21.5531 -21.3883 -21.3883 7.9599 7.9599 13.6375 13.6375 14.4757 14.4757 15.4846 15.4846 16.0305 16.0305 16.7543 16.7543 20.6102 20.6102 21.7126 21.7126 24.9486 24.9486 25.8900 25.8900 26.9719 26.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.3559 ( 2519 PWs) bands (ev): -51.8537 -51.8537 -24.6142 -24.6142 -21.5678 -21.5678 -21.4130 -21.4130 8.8341 8.8341 13.2957 13.2957 14.4842 14.4842 15.3928 15.3928 16.0217 16.0217 16.3947 16.3947 20.1046 20.1046 21.0232 21.0232 25.2456 25.2456 25.9475 25.9475 26.8524 26.8524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.5161 ( 2516 PWs) bands (ev): -51.8486 -51.8486 -24.6305 -24.6305 -21.5802 -21.5802 -21.4466 -21.4466 10.0421 10.0421 12.6684 12.6684 14.4085 14.4085 15.0067 15.0067 16.1823 16.1823 16.6707 16.6707 19.7716 19.7716 20.7346 20.7346 24.3740 24.3740 24.6601 24.6601 26.7064 26.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.6763 ( 2510 PWs) bands (ev): -51.8444 -51.8444 -24.6437 -24.6437 -21.5842 -21.5842 -21.4805 -21.4805 11.2143 11.2143 12.1776 12.1776 13.8400 13.8400 15.5130 15.5130 16.1419 16.1419 17.1365 17.1365 19.7003 19.7003 20.1035 20.1035 22.7711 22.7711 24.3656 24.3656 26.4465 26.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2378 0.8364 ( 2505 PWs) bands (ev): -51.8422 -51.8422 -24.6502 -24.6502 -21.5822 -21.5822 -21.5014 -21.5014 11.5632 11.5632 12.1380 12.1380 14.0639 14.0639 15.2872 15.2872 16.5307 16.5307 17.2392 17.2392 19.3838 19.3838 19.7373 19.7373 22.0219 22.0219 24.7175 24.7175 26.6483 26.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.9966 ( 2508 PWs) bands (ev): -51.8429 -51.8429 -24.6483 -24.6483 -21.5832 -21.5832 -21.4948 -21.4948 11.5249 11.5249 12.1063 12.1063 13.8933 13.8933 15.4744 15.4744 16.3071 16.3071 17.2571 17.2571 19.5391 19.5391 19.8282 19.8282 22.2191 22.2191 24.5510 24.5510 26.4601 26.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378-0.6051 ( 2515 PWs) bands (ev): -51.8461 -51.8461 -24.6385 -24.6385 -21.5836 -21.5836 -21.4662 -21.4662 10.7417 10.7417 12.3597 12.3597 14.0063 14.0063 15.3089 15.3089 16.1635 16.1635 16.9563 16.9563 19.7091 19.7091 20.4312 20.4312 23.4363 23.4363 24.3697 24.3697 26.5420 26.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378-0.4449 ( 2520 PWs) bands (ev): -51.8509 -51.8509 -24.6233 -24.6233 -21.5755 -21.5755 -21.4311 -21.4311 9.4793 9.4793 12.9462 12.9462 14.6650 14.6650 14.9440 14.9440 16.1514 16.1514 16.4615 16.4615 19.8930 19.8930 20.8746 20.8746 24.8350 24.8350 25.3027 25.3027 26.7924 26.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2378-0.2847 ( 2525 PWs) bands (ev): -51.8558 -51.8558 -24.6074 -24.6074 -21.5610 -21.5610 -21.4006 -21.4006 8.3927 8.3927 13.5265 13.5265 14.3858 14.3858 15.5438 15.5438 16.0172 16.0172 16.4980 16.4980 20.3087 20.3087 21.2286 21.2286 25.3360 25.3360 26.0710 26.0710 26.9719 26.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378-0.1246 ( 2525 PWs) bands (ev): -51.8593 -51.8593 -24.5960 -24.5960 -21.5481 -21.5481 -21.3816 -21.3816 7.7218 7.7218 13.6104 13.6104 14.6731 14.6731 15.4531 15.4531 15.9424 15.9424 16.9174 16.9174 20.8722 20.8722 22.3006 22.3006 24.4369 24.4369 25.4746 25.4746 26.8083 26.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 0.0356 ( 2529 PWs) bands (ev): -51.8601 -51.8601 -24.5932 -24.5932 -21.5448 -21.5448 -21.3773 -21.3773 7.5704 7.5704 13.5679 13.5679 14.8645 14.8645 15.4935 15.4935 15.7822 15.7822 17.0094 17.0094 21.1164 21.1164 23.1628 23.1628 23.7848 23.7848 24.9115 24.9115 26.6340 26.6340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3567 0.2936 ( 2512 PWs) bands (ev): -51.8537 -51.8537 -24.6149 -24.6149 -21.5741 -21.5741 -21.4073 -21.4073 9.1206 9.1206 12.9795 12.9795 14.3920 14.3920 15.7946 15.7946 15.9467 15.9467 16.6699 16.6699 19.0710 19.0710 20.5284 20.5284 25.6128 25.6128 25.9461 25.9461 27.3680 27.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3567 0.4538 ( 2520 PWs) bands (ev): -51.8505 -51.8505 -24.6256 -24.6256 -21.5865 -21.5865 -21.4244 -21.4244 10.1281 10.1281 12.3544 12.3544 14.5238 14.5238 15.1752 15.1752 16.1975 16.1975 16.7219 16.7219 18.8516 18.8516 20.2305 20.2305 24.9650 24.9650 25.8026 25.8026 26.7531 26.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3567 0.6140 ( 2517 PWs) bands (ev): -51.8474 -51.8474 -24.6351 -24.6351 -21.5884 -21.5884 -21.4506 -21.4506 11.2480 11.2480 11.7582 11.7582 14.2800 14.2800 15.0915 15.0915 16.1353 16.1353 16.9153 16.9153 19.2757 19.2757 20.0263 20.0263 23.4780 23.4780 24.8379 24.8379 26.9228 26.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3567 0.7742 ( 2516 PWs) bands (ev): -51.8454 -51.8454 -24.6407 -24.6407 -21.5815 -21.5815 -21.4755 -21.4755 11.2782 11.2782 12.1683 12.1683 13.9889 13.9889 15.5383 15.5383 16.0186 16.0186 16.8990 16.8990 19.2330 19.2330 20.2479 20.2479 22.3037 22.3037 24.8058 24.8058 26.9541 26.9541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3567 0.9343 ( 2514 PWs) bands (ev): -51.8451 -51.8451 -24.6416 -24.6416 -21.5794 -21.5794 -21.4803 -21.4803 11.2142 11.2142 12.3037 12.3037 13.9675 13.9675 15.5538 15.5538 16.1823 16.1823 16.7492 16.7492 19.2343 19.2343 20.2263 20.2263 22.1868 22.1868 24.8882 24.8882 26.9940 26.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3567 1.0945 ( 2515 PWs) bands (ev): -51.8466 -51.8466 -24.6375 -24.6375 -21.5866 -21.5866 -21.4598 -21.4598 11.4572 11.4572 11.7215 11.7215 14.1411 14.1411 15.2553 15.2553 16.0460 16.0460 16.9721 16.9721 19.3197 19.3197 20.0786 20.0786 22.9674 22.9674 24.7502 24.7502 26.9287 26.9287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3567-0.5072 ( 2517 PWs) bands (ev): -51.8494 -51.8494 -24.6290 -24.6290 -21.5885 -21.5885 -21.4324 -21.4324 10.5082 10.5082 12.1405 12.1405 14.5379 14.5379 14.9916 14.9916 16.2400 16.2400 16.7628 16.7628 18.9564 18.9564 20.1592 20.1592 24.5527 24.5527 25.3416 25.3416 26.8454 26.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3567-0.3470 ( 2510 PWs) bands (ev): -51.8527 -51.8527 -24.6183 -24.6183 -21.5791 -21.5791 -21.4117 -21.4117 9.4249 9.4249 12.7804 12.7804 14.4242 14.4242 15.6756 15.6756 15.9791 15.9791 16.6907 16.6907 18.9162 18.9162 20.3794 20.3794 25.5151 25.5151 26.2354 26.2354 26.9710 26.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3567-0.1869 ( 2523 PWs) bands (ev): -51.8555 -51.8555 -24.6090 -24.6090 -21.5638 -21.5638 -21.4021 -21.4021 8.6406 8.6406 13.3067 13.3067 14.3895 14.3895 15.6943 15.6943 16.0409 16.0409 16.6304 16.6304 19.5090 19.5090 21.1458 21.1458 24.7915 24.7915 25.7964 25.7964 27.5799 27.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3567-0.0267 ( 2530 PWs) bands (ev): -51.8568 -51.8568 -24.6045 -24.6045 -21.5544 -21.5544 -21.4001 -21.4001 8.3051 8.3051 13.5109 13.5109 14.5015 14.5015 15.6992 15.6992 15.8842 15.8842 16.5398 16.5398 20.0580 20.0580 22.6566 22.6566 23.1857 23.1857 25.5806 25.5806 26.8047 26.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3567 0.1335 ( 2527 PWs) bands (ev): -51.8561 -51.8561 -24.6068 -24.6068 -21.5594 -21.5594 -21.4009 -21.4009 8.4743 8.4743 13.4149 13.4149 14.4229 14.4229 15.6806 15.6806 15.9937 15.9937 16.6021 16.6021 19.7418 19.7418 21.6089 21.6089 24.2403 24.2403 25.7299 25.7299 27.2944 27.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4755 0.3915 ( 2517 PWs) bands (ev): -51.8509 -51.8509 -24.6247 -24.6247 -21.5908 -21.5908 -21.4165 -21.4165 10.4100 10.4100 12.0881 12.0881 14.2694 14.2694 15.6540 15.6540 16.1464 16.1464 16.9158 16.9158 18.0031 18.0031 20.0918 20.0918 25.1656 25.1656 26.3589 26.3589 26.7065 26.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4755 0.5517 ( 2520 PWs) bands (ev): -51.8498 -51.8498 -24.6282 -24.6282 -21.5913 -21.5913 -21.4263 -21.4263 10.8438 10.8438 11.8468 11.8468 14.3216 14.3216 15.3068 15.3068 16.1889 16.1889 16.8891 16.8891 18.3551 18.3551 20.0651 20.0651 24.4697 24.4697 25.6591 25.6591 26.9754 26.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4755 0.7119 ( 2513 PWs) bands (ev): -51.8490 -51.8490 -24.6299 -24.6299 -21.5810 -21.5810 -21.4446 -21.4446 10.4787 10.4787 12.4654 12.4654 14.2586 14.2586 15.2294 15.2294 16.1589 16.1589 16.8218 16.8218 18.7537 18.7537 20.5988 20.5988 23.0261 23.0261 25.3770 25.3770 27.1039 27.1039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4755 0.8720 ( 2508 PWs) bands (ev): -51.8487 -51.8487 -24.6304 -24.6304 -21.5728 -21.5728 -21.4560 -21.4560 10.2715 10.2715 12.8736 12.8736 13.9790 13.9790 15.5822 15.5822 16.3328 16.3328 16.4053 16.4053 18.8873 18.8873 21.0335 21.0335 22.4171 22.4171 25.5354 25.5354 26.9212 26.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4755 1.0322 ( 2510 PWs) bands (ev): -51.8489 -51.8489 -24.6300 -24.6300 -21.5796 -21.5796 -21.4466 -21.4466 10.4394 10.4394 12.5346 12.5346 14.2205 14.2205 15.2711 15.2711 16.1635 16.1635 16.7920 16.7920 18.7711 18.7711 20.6877 20.6877 22.8950 22.8950 25.3820 25.3820 27.0930 27.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4755 1.1924 ( 2519 PWs) bands (ev): -51.8497 -51.8497 -24.6284 -24.6284 -21.5906 -21.5906 -21.4281 -21.4281 10.8217 10.8217 11.8947 11.8947 14.3350 14.3350 15.2634 15.2634 16.1821 16.1821 16.8886 16.8886 18.4289 18.4289 20.0813 20.0813 24.3163 24.3163 25.5920 25.5920 27.0116 27.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4755-0.4093 ( 2516 PWs) bands (ev): -51.8508 -51.8508 -24.6252 -24.6252 -21.5915 -21.5915 -21.4169 -21.4169 10.4931 10.4931 12.0221 12.0221 14.2648 14.2648 15.6360 15.6360 16.1580 16.1580 16.9216 16.9216 17.9823 17.9823 20.0824 20.0824 25.1534 25.1534 26.4474 26.4474 26.5813 26.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4755-0.2492 ( 2522 PWs) bands (ev): -51.8519 -51.8519 -24.6210 -24.6210 -21.5806 -21.5806 -21.4182 -21.4182 9.7657 9.7657 12.6563 12.6563 14.3529 14.3529 15.4897 15.4897 16.1974 16.1974 16.7918 16.7918 18.4949 18.4949 20.4242 20.4242 24.4838 24.4838 25.9151 25.9151 27.3682 27.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4755-0.0890 ( 2526 PWs) bands (ev): -51.8526 -51.8526 -24.6180 -24.6180 -21.5670 -21.5670 -21.4258 -21.4258 9.3118 9.3118 13.1853 13.1853 14.2440 14.2440 15.5347 15.5347 16.1426 16.1426 16.5678 16.5678 19.0054 19.0054 21.5612 21.5612 23.0569 23.0569 26.0117 26.0117 26.9725 26.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4755 0.0712 ( 2519 PWs) bands (ev): -51.8527 -51.8527 -24.6178 -24.6178 -21.5661 -21.5661 -21.4264 -21.4264 9.2866 9.2866 13.2244 13.2244 14.2205 14.2205 15.5687 15.5687 16.1199 16.1199 16.5454 16.5454 19.0456 19.0456 21.6908 21.6908 22.9264 22.9264 26.0622 26.0622 26.8530 26.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4755 0.2314 ( 2522 PWs) bands (ev): -51.8520 -51.8520 -24.6206 -24.6206 -21.5789 -21.5789 -21.4190 -21.4190 9.6972 9.6972 12.7247 12.7247 14.3584 14.3584 15.4639 15.4639 16.2054 16.2054 16.7724 16.7724 18.5605 18.5605 20.5189 20.5189 24.3237 24.3237 25.9019 25.9019 27.3960 27.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0423 0.0979 ( 2528 PWs) bands (ev): -51.8618 -51.8618 -24.5875 -24.5875 -21.5392 -21.5392 -21.3662 -21.3662 7.1934 7.1934 13.5937 13.5937 15.0437 15.0437 15.3578 15.3578 15.7985 15.7985 17.3096 17.3096 21.9304 21.9304 23.2874 23.2874 23.7602 23.7602 25.3845 25.3845 25.9986 25.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0423 0.2581 ( 2524 PWs) bands (ev): -51.8580 -51.8580 -24.5996 -24.5996 -21.5488 -21.5488 -21.3918 -21.3918 7.8044 7.8044 13.9289 13.9289 14.5014 14.5014 15.4170 15.4170 15.7548 15.7548 16.5647 16.5647 21.6778 21.6778 22.3874 22.3874 24.5030 24.5030 25.4733 25.4733 26.5350 26.5350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0423 0.4182 ( 2528 PWs) bands (ev): -51.8522 -51.8522 -24.6185 -24.6185 -21.5628 -21.5628 -21.4317 -21.4317 8.8717 8.8717 13.5798 13.5798 14.4655 14.4655 15.2794 15.2794 15.7242 15.7242 16.1786 16.1786 21.1211 21.1211 22.0322 22.0322 24.4562 24.4562 24.9761 24.9761 26.2037 26.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0423 0.5784 ( 2514 PWs) bands (ev): -51.8461 -51.8461 -24.6378 -24.6378 -21.5753 -21.5753 -21.4737 -21.4737 10.1699 10.1699 12.8979 12.8979 13.9441 13.9441 15.4916 15.4916 15.8404 15.8404 16.9278 16.9278 20.1782 20.1782 21.5417 21.5417 23.5644 23.5644 24.1311 24.1311 25.3141 25.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0423 0.7386 ( 2506 PWs) bands (ev): -51.8417 -51.8417 -24.6516 -24.6516 -21.5821 -21.5821 -21.5053 -21.5053 11.1324 11.1324 12.4724 12.4724 13.8484 13.8484 15.6378 15.6378 16.0905 16.0905 17.8369 17.8369 19.3556 19.3556 20.3369 20.3369 22.2697 22.2697 24.4875 24.4875 25.2208 25.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0423 0.8987 ( 2508 PWs) bands (ev): -51.8403 -51.8403 -24.6558 -24.6558 -21.5835 -21.5835 -21.5155 -21.5155 11.3262 11.3262 12.3564 12.3564 14.3433 14.3433 15.2026 15.2026 16.3009 16.3009 18.4022 18.4022 19.0585 19.0585 19.6068 19.6068 21.8862 21.8862 24.8020 24.8020 25.5377 25.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0423-0.7030 ( 2507 PWs) bands (ev): -51.8424 -51.8424 -24.6492 -24.6492 -21.5811 -21.5811 -21.4997 -21.4997 10.9900 10.9900 12.5397 12.5397 13.7682 13.7682 15.6978 15.6978 16.0119 16.0119 17.6305 17.6305 19.5093 19.5093 20.6189 20.6189 22.4933 22.4933 24.3455 24.3455 25.2036 25.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0423-0.5428 ( 2512 PWs) bands (ev): -51.8473 -51.8473 -24.6338 -24.6338 -21.5729 -21.5729 -21.4648 -21.4648 9.8824 9.8824 13.0321 13.0321 14.0890 14.0890 15.3876 15.3876 15.7984 15.7984 16.7374 16.7374 20.3944 20.3944 21.7256 21.7256 23.8581 23.8581 24.2403 24.2403 25.4037 25.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0423-0.3826 ( 2528 PWs) bands (ev): -51.8536 -51.8536 -24.6140 -24.6140 -21.5596 -21.5596 -21.4222 -21.4222 8.6035 8.6035 13.7457 13.7457 14.4221 14.4221 15.3924 15.3924 15.7225 15.7225 16.1015 16.1015 21.2915 21.2915 22.0801 22.0801 24.5735 24.5735 25.1044 25.1044 26.4918 26.4918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0423-0.2225 ( 2528 PWs) bands (ev): -51.8591 -51.8591 -24.5961 -24.5961 -21.5461 -21.5461 -21.3845 -21.3845 7.6245 7.6245 13.8425 13.8425 14.6601 14.6601 15.3555 15.3555 15.7824 15.7824 16.7723 16.7723 21.7434 21.7434 22.5405 22.5405 24.3490 24.3490 25.5399 25.5399 26.4840 26.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.0423-0.0623 ( 2526 PWs) bands (ev): -51.8622 -51.8622 -24.5861 -24.5861 -21.5381 -21.5381 -21.3634 -21.3634 7.1305 7.1305 13.5550 13.5550 15.0520 15.0520 15.4512 15.4512 15.7680 15.7680 17.3883 17.3883 21.9761 21.9761 23.3665 23.3665 23.8258 23.8258 25.1593 25.1593 25.9197 25.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0766 0.1958 ( 2525 PWs) bands (ev): -51.8602 -51.8602 -24.5930 -24.5930 -21.5444 -21.5444 -21.3769 -21.3769 7.5569 7.5569 13.5634 13.5634 14.8848 14.8848 15.5092 15.5092 15.7533 15.7533 17.0166 17.0166 21.1430 21.1430 23.4346 23.4346 23.5503 23.5503 24.8361 24.8361 26.6158 26.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0766 0.3559 ( 2520 PWs) bands (ev): -51.8547 -51.8547 -24.6105 -24.6105 -21.5555 -21.5555 -21.4167 -21.4167 8.4565 8.4565 13.9294 13.9294 14.2200 14.2200 15.5954 15.5954 15.7888 15.7888 16.0685 16.0685 20.9239 20.9239 22.9735 22.9735 23.2954 23.2954 25.2898 25.2898 26.6241 26.6241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0766 0.5161 ( 2518 PWs) bands (ev): -51.8481 -51.8481 -24.6312 -24.6312 -21.5683 -21.5683 -21.4628 -21.4628 9.6892 9.6892 13.4148 13.4148 13.7898 13.7898 15.4595 15.4595 15.9522 15.9522 16.4965 16.4965 20.2737 20.2737 22.4799 22.4799 23.1510 23.1510 24.8514 24.8514 25.2808 25.2808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0766 0.6763 ( 2511 PWs) bands (ev): -51.8426 -51.8426 -24.6486 -24.6486 -21.5786 -21.5786 -21.5006 -21.5006 10.8520 10.8520 12.8411 12.8411 13.4113 13.4113 15.6455 15.6455 16.1510 16.1510 17.5157 17.5157 19.7177 19.7177 21.1808 21.1808 22.6125 22.6125 23.9302 23.9302 25.1038 25.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0766 0.8364 ( 2507 PWs) bands (ev): -51.8399 -51.8399 -24.6573 -24.6573 -21.5836 -21.5836 -21.5193 -21.5193 11.2839 11.2839 12.5780 12.5780 13.9249 13.9249 14.9864 14.9864 16.6501 16.6501 18.7119 18.7119 19.4157 19.4157 19.7888 19.7888 21.5469 21.5469 24.9560 24.9560 25.0491 25.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0766 0.9966 ( 2506 PWs) bands (ev): -51.8407 -51.8407 -24.6547 -24.6547 -21.5822 -21.5822 -21.5138 -21.5138 11.1900 11.1900 12.6539 12.6539 13.6116 13.6116 15.3276 15.3276 16.4579 16.4579 18.1845 18.1845 19.5290 19.5290 20.3796 20.3796 21.8499 21.8499 24.5048 24.5048 25.0413 25.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0766-0.6051 ( 2505 PWs) bands (ev): -51.8448 -51.8448 -24.6416 -24.6416 -21.5745 -21.5745 -21.4856 -21.4856 10.3893 10.3893 13.0612 13.0612 13.5012 13.5012 15.6384 15.6384 16.0172 16.0172 17.0282 17.0282 19.9207 19.9207 21.7987 21.7987 23.2994 23.2994 23.7494 23.7494 25.1762 25.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0766-0.4449 ( 2520 PWs) bands (ev): -51.8510 -51.8510 -24.6220 -24.6220 -21.5627 -21.5627 -21.4425 -21.4425 9.1172 9.1172 13.7465 13.7465 13.9758 13.9758 15.4406 15.4406 15.9114 15.9114 16.1420 16.1420 20.5904 20.5904 22.9066 22.9066 23.0142 23.0142 25.3205 25.3205 25.9199 25.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0766-0.2847 ( 2527 PWs) bands (ev): -51.8574 -51.8574 -24.6019 -24.6019 -21.5501 -21.5501 -21.3974 -21.3974 8.0027 8.0027 13.7766 13.7766 14.5732 14.5732 15.5565 15.5565 15.7051 15.7051 16.4587 16.4587 21.0818 21.0818 23.0975 23.0975 23.4680 23.4680 25.1391 25.1391 26.6301 26.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0766-0.1246 ( 2526 PWs) bands (ev): -51.8618 -51.8618 -24.5878 -24.5878 -21.5411 -21.5411 -21.3651 -21.3651 7.3113 7.3113 13.4303 13.4303 14.9420 14.9420 15.6396 15.6396 15.8042 15.8042 17.3706 17.3706 21.1278 21.1278 23.5113 23.5113 23.8482 23.8482 24.6100 24.6100 26.4520 26.4520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0766 0.0356 ( 2523 PWs) bands (ev): -51.8629 -51.8629 -24.5845 -24.5845 -21.5389 -21.5389 -21.3573 -21.3573 7.1551 7.1551 13.3416 13.3416 14.9280 14.9280 15.7736 15.7736 15.8687 15.8687 17.6069 17.6069 21.0977 21.0977 23.4456 23.4456 24.2994 24.2994 24.5119 24.5119 26.0397 26.0397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1955 0.2936 ( 2524 PWs) bands (ev): -51.8564 -51.8564 -24.6057 -24.6057 -21.5571 -21.5571 -21.4004 -21.4004 8.3933 8.3933 13.4633 13.4633 14.4537 14.4537 15.6847 15.6847 15.9492 15.9492 16.5776 16.5776 19.8801 19.8801 21.9516 21.9516 23.8799 23.8799 25.6747 25.6747 27.0836 27.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955 0.4538 ( 2515 PWs) bands (ev): -51.8505 -51.8505 -24.6243 -24.6243 -21.5692 -21.5692 -21.4416 -21.4416 9.4856 9.4856 13.2394 13.2394 14.1676 14.1676 15.2912 15.2912 16.1802 16.1802 16.4114 16.4114 19.6675 19.6675 21.6691 21.6691 23.3972 23.3972 25.9063 25.9063 26.0762 26.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955 0.6140 ( 2510 PWs) bands (ev): -51.8448 -51.8448 -24.6421 -24.6421 -21.5788 -21.5788 -21.4821 -21.4821 10.7082 10.7082 12.6826 12.6826 13.6277 13.6277 15.5265 15.5265 16.1884 16.1884 17.0379 17.0379 19.7239 19.7239 21.0694 21.0694 22.9647 22.9647 24.1109 24.1109 25.9130 25.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955 0.7742 ( 2508 PWs) bands (ev): -51.8411 -51.8411 -24.6535 -24.6535 -21.5828 -21.5828 -21.5097 -21.5097 11.3884 11.3884 12.5344 12.5344 13.5012 13.5012 15.1190 15.1190 16.7776 16.7776 17.8047 17.8047 19.8594 19.8594 20.2075 20.2075 21.7228 21.7228 24.3199 24.3199 25.8137 25.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955 0.9343 ( 2509 PWs) bands (ev): -51.8405 -51.8405 -24.6552 -24.6552 -21.5832 -21.5832 -21.5142 -21.5142 11.4246 11.4246 12.5569 12.5569 13.6211 13.6211 14.9004 14.9004 16.9925 16.9925 17.9758 17.9758 19.7352 19.7352 20.0897 20.0897 21.4899 21.4899 24.5346 24.5346 25.9279 25.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955 1.0945 ( 2509 PWs) bands (ev): -51.8433 -51.8433 -24.6468 -24.6468 -21.5808 -21.5808 -21.4933 -21.4933 11.0428 11.0428 12.5639 12.5639 13.4986 13.4986 15.5105 15.5105 16.2945 16.2945 17.3022 17.3022 19.8159 19.8159 20.7595 20.7595 22.5731 22.5731 23.9833 23.9833 25.8444 25.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955-0.5072 ( 2515 PWs) bands (ev): -51.8485 -51.8485 -24.6306 -24.6306 -21.5730 -21.5730 -21.4558 -21.4558 9.8995 9.8995 13.0492 13.0492 14.0053 14.0053 15.3064 15.3064 16.2096 16.2096 16.5675 16.5675 19.6393 19.6393 21.5353 21.5353 23.2699 23.2699 25.2382 25.2382 26.0405 26.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955-0.3470 ( 2525 PWs) bands (ev): -51.8545 -51.8545 -24.6116 -24.6116 -21.5611 -21.5611 -21.4135 -21.4135 8.7223 8.7223 13.4691 13.4691 14.3455 14.3455 15.5908 15.5908 15.9643 15.9643 16.4284 16.4284 19.8036 19.8036 21.8429 21.8429 23.7196 23.7196 25.8851 25.8851 26.9033 26.9033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955-0.1869 ( 2527 PWs) bands (ev): -51.8596 -51.8596 -24.5958 -24.5958 -21.5500 -21.5500 -21.3788 -21.3788 7.8756 7.8756 13.3316 13.3316 14.6814 14.6814 15.6838 15.6838 16.0455 16.0455 17.0592 17.0592 20.0115 20.0115 22.3409 22.3409 24.1445 24.1445 24.9939 24.9939 27.1978 27.1978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0798 0.0798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1955-0.0267 ( 2523 PWs) bands (ev): -51.8619 -51.8619 -24.5885 -24.5885 -21.5446 -21.5446 -21.3628 -21.3628 7.5148 7.5148 13.1867 13.1867 14.7964 14.7964 15.8717 15.8717 16.0154 16.0154 17.4988 17.4988 20.1241 20.1241 23.3535 23.3535 23.7793 23.7793 24.3852 24.3852 26.9777 26.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1955 0.1335 ( 2526 PWs) bands (ev): -51.8607 -51.8607 -24.5922 -24.5922 -21.5474 -21.5474 -21.3709 -21.3709 7.6967 7.6967 13.2635 13.2635 14.7492 14.7492 15.7314 15.7314 16.0576 16.0576 17.2729 17.2729 20.0630 20.0630 22.6370 22.6370 24.2459 24.2459 24.5868 24.5868 27.1714 27.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144 0.3915 ( 2521 PWs) bands (ev): -51.8522 -51.8522 -24.6198 -24.6198 -21.5756 -21.5756 -21.4207 -21.4207 9.5724 9.5724 12.8563 12.8563 14.3562 14.3562 15.4338 15.4338 16.2115 16.2115 16.7282 16.7282 18.6841 18.6841 20.7449 20.7449 23.9919 23.9919 25.8921 25.8921 27.4025 27.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144 0.5517 ( 2508 PWs) bands (ev): -51.8474 -51.8474 -24.6346 -24.6346 -21.5838 -21.5838 -21.4547 -21.4547 10.7012 10.7012 12.2528 12.2528 14.3350 14.3350 15.0676 15.0676 16.1237 16.1237 16.9028 16.9028 19.3005 19.3005 20.4934 20.4934 23.2958 23.2958 25.0531 25.0531 26.3130 26.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144 0.7119 ( 2509 PWs) bands (ev): -51.8437 -51.8437 -24.6457 -24.6457 -21.5839 -21.5839 -21.4867 -21.4867 11.5715 11.5715 11.9061 11.9061 13.7866 13.7866 15.3975 15.3975 16.1474 16.1474 17.2867 17.2867 19.9821 19.9821 20.2823 20.2823 22.2472 22.2472 24.2030 24.2030 26.1372 26.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4295 0.4295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144 0.8720 ( 2506 PWs) bands (ev): -51.8422 -51.8422 -24.6500 -24.6500 -21.5809 -21.5809 -21.5023 -21.5023 11.3803 11.3803 12.4686 12.4686 13.4939 13.4939 15.1860 15.1860 16.9439 16.9439 17.1486 17.1486 19.9936 19.9936 20.1698 20.1698 21.8847 21.8847 24.3340 24.3340 26.1740 26.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2432 0.2432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144 1.0322 ( 2509 PWs) bands (ev): -51.8434 -51.8434 -24.6466 -24.6466 -21.5835 -21.5835 -21.4896 -21.4896 11.5490 11.5490 11.9864 11.9864 13.7372 13.7372 15.3738 15.3738 16.2290 16.2290 17.3113 17.3113 19.9481 19.9481 20.3382 20.3382 22.1430 22.1430 24.1927 24.1927 26.1293 26.1293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9011 0.9011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144 1.1924 ( 2510 PWs) bands (ev): -51.8469 -51.8469 -24.6361 -24.6361 -21.5842 -21.5842 -21.4586 -21.4586 10.8300 10.8300 12.1806 12.1806 14.2729 14.2729 15.1191 15.1191 16.0915 16.0915 16.9459 16.9459 19.4061 19.4061 20.4479 20.4479 23.2010 23.2010 24.8917 24.8917 26.2833 26.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144-0.4093 ( 2519 PWs) bands (ev): -51.8517 -51.8517 -24.6215 -24.6215 -21.5768 -21.5768 -21.4242 -21.4242 9.6902 9.6902 12.8020 12.8020 14.3798 14.3798 15.3411 15.3411 16.2244 16.2244 16.7255 16.7255 18.7168 18.7168 20.7248 20.7248 23.9210 23.9210 25.9032 25.9032 27.1967 27.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144-0.2492 ( 2530 PWs) bands (ev): -51.8562 -51.8562 -24.6072 -24.6072 -21.5645 -21.5645 -21.3962 -21.3962 8.7634 8.7634 13.0788 13.0788 14.3518 14.3518 15.9618 15.9618 16.1699 16.1699 16.8585 16.8585 18.7172 18.7172 21.0486 21.0486 24.4672 24.4672 25.2759 25.2759 28.2898 28.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144-0.0890 ( 2531 PWs) bands (ev): -51.8590 -51.8590 -24.5982 -24.5982 -21.5548 -21.5548 -21.3805 -21.3805 8.2382 8.2382 13.0475 13.0475 14.5649 14.5649 15.9611 15.9611 16.2253 16.2253 17.1028 17.1028 19.0579 19.0579 22.0181 22.0181 23.6026 23.6026 25.2193 25.2193 27.5718 27.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144 0.0712 ( 2526 PWs) bands (ev): -51.8592 -51.8592 -24.5976 -24.5976 -21.5542 -21.5542 -21.3796 -21.3796 8.2096 8.2096 13.0425 13.0425 14.5815 14.5815 15.9650 15.9650 16.2163 16.2163 17.1168 17.1168 19.0874 19.0874 22.1618 22.1618 23.4375 23.4375 25.2699 25.2699 27.4735 27.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3144 0.2314 ( 2529 PWs) bands (ev): -51.8566 -51.8566 -24.6059 -24.6059 -21.5631 -21.5631 -21.3938 -21.3938 8.6827 8.6827 13.0826 13.0826 14.3729 14.3729 15.9661 15.9661 16.1937 16.1937 16.8879 16.8879 18.7492 18.7492 21.1201 21.1201 24.4918 24.4918 25.1694 25.1694 28.2393 28.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333 0.4894 ( 2520 PWs) bands (ev): -51.8496 -51.8496 -24.6287 -24.6287 -21.5897 -21.5897 -21.4300 -21.4300 10.7890 10.7890 11.9538 11.9538 14.3467 14.3467 15.2247 15.2247 16.1753 16.1753 16.8886 16.8886 18.4974 18.4974 20.1076 20.1076 24.1544 24.1544 25.5365 25.5365 27.0414 27.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4333 0.6496 ( 2512 PWs) bands (ev): -51.8469 -51.8469 -24.6363 -24.6363 -21.5865 -21.5865 -21.4565 -21.4565 11.0522 11.0522 11.9383 11.9383 14.3737 14.3737 15.0353 15.0353 16.0585 16.0585 16.9777 16.9777 19.4701 19.4701 20.1957 20.1957 23.3303 23.3303 24.8581 24.8581 26.3214 26.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333 0.8098 ( 2512 PWs) bands (ev): -51.8454 -51.8454 -24.6403 -24.6403 -21.5775 -21.5775 -21.4786 -21.4786 10.7009 10.7009 12.7103 12.7103 13.6482 13.6482 15.5308 15.5308 16.2408 16.2408 16.8883 16.8883 19.5299 19.5299 21.0010 21.0010 22.6559 22.6559 24.5374 24.5374 26.1279 26.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333 0.9699 ( 2508 PWs) bands (ev): -51.8455 -51.8455 -24.6400 -24.6400 -21.5783 -21.5783 -21.4770 -21.4770 10.7247 10.7247 12.6334 12.6334 13.7203 13.7203 15.5033 15.5033 16.1991 16.1991 16.9171 16.9171 19.5248 19.5248 20.9621 20.9621 22.6672 22.6672 24.5512 24.5512 26.1389 26.1389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333 1.1301 ( 2512 PWs) bands (ev): -51.8471 -51.8471 -24.6356 -24.6356 -21.5873 -21.5873 -21.4534 -21.4534 11.0947 11.0947 11.8611 11.8611 14.4532 14.4532 14.9668 14.9668 16.0633 16.0633 16.9669 16.9669 19.4154 19.4154 20.1250 20.1250 23.4469 23.4469 24.9276 24.9276 26.3600 26.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333 1.2903 ( 2520 PWs) bands (ev): -51.8499 -51.8499 -24.6277 -24.6277 -21.5894 -21.5894 -21.4274 -21.4274 10.6943 10.6943 12.0259 12.0259 14.2952 14.2952 15.3065 15.3065 16.1932 16.1932 16.8889 16.8889 18.3852 18.3852 20.1188 20.1188 24.2153 24.2153 25.5653 25.5653 27.1991 27.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333-0.3114 ( 2522 PWs) bands (ev): -51.8530 -51.8530 -24.6183 -24.6183 -21.5808 -21.5808 -21.4097 -21.4097 9.8494 9.8494 12.6143 12.6143 14.0647 14.0647 15.9030 15.9030 16.2867 16.2867 16.9716 16.9716 17.8333 17.8333 20.2555 20.2555 24.5788 24.5788 25.1644 25.1644 28.8672 28.8672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333-0.1513 ( 2520 PWs) bands (ev): -51.8553 -51.8553 -24.6106 -24.6106 -21.5682 -21.5682 -21.4024 -21.4024 9.2424 9.2424 12.8365 12.8365 14.2573 14.2573 16.0382 16.0382 16.3140 16.3140 16.8973 16.8973 18.0807 18.0807 20.9428 20.9428 23.4451 23.4451 25.5594 25.5594 28.4816 28.4816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333 0.0089 ( 2523 PWs) bands (ev): -51.8561 -51.8561 -24.6079 -24.6079 -21.5625 -21.5625 -21.4011 -21.4011 9.0401 9.0401 12.8623 12.8623 14.4092 14.4092 16.1016 16.1016 16.2161 16.2161 16.8052 16.8052 18.3268 18.3268 21.8207 21.8207 22.3462 22.3462 26.5166 26.5166 27.0331 27.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333 0.1691 ( 2520 PWs) bands (ev): -51.8551 -51.8551 -24.6113 -24.6113 -21.5694 -21.5694 -21.4028 -21.4028 9.2919 9.2919 12.8269 12.8269 14.2271 14.2271 16.0358 16.0358 16.3171 16.3171 16.9130 16.9130 18.0366 18.0366 20.8335 20.8335 23.6092 23.6092 25.4665 25.4665 28.6716 28.6716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4333 0.3292 ( 2523 PWs) bands (ev): -51.8526 -51.8526 -24.6193 -24.6193 -21.5822 -21.5822 -21.4111 -21.4111 9.9358 9.9358 12.5647 12.5647 14.0660 14.0660 15.8567 15.8567 16.2830 16.2830 16.9662 16.9662 17.8453 17.8453 20.2242 20.2242 24.5786 24.5786 25.2281 25.2281 28.7073 28.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178-0.2936 ( 2516 PWs) bands (ev): -51.8497 -51.8497 -24.6279 -24.6279 -21.5880 -21.5880 -21.4297 -21.4297 10.3805 10.3805 12.2110 12.2110 14.5430 14.5430 15.0376 15.0376 16.2344 16.2344 16.7453 16.7453 18.9128 18.9128 20.1846 20.1846 24.7033 24.7033 25.4822 25.4822 26.8182 26.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178-0.1335 ( 2511 PWs) bands (ev): -51.8492 -51.8492 -24.6285 -24.6285 -21.5744 -21.5744 -21.4478 -21.4478 9.8327 9.8327 12.9460 12.9460 14.2364 14.2364 15.1652 15.1652 16.2191 16.2191 16.5743 16.5743 19.5535 19.5535 21.2695 21.2695 23.5571 23.5571 25.4669 25.4669 26.1672 26.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178 0.0267 ( 2515 PWs) bands (ev): -51.8490 -51.8490 -24.6286 -24.6286 -21.5684 -21.5684 -21.4551 -21.4551 9.6809 9.6809 13.4399 13.4399 13.7382 13.7382 15.4531 15.4531 16.2154 16.2154 16.3722 16.3722 19.7643 19.7643 22.0642 22.0642 22.9541 22.9541 25.4828 25.4828 25.8605 25.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178 0.1869 ( 2516 PWs) bands (ev): -51.8493 -51.8493 -24.6284 -24.6284 -21.5791 -21.5791 -21.4419 -21.4419 9.9791 9.9791 12.6942 12.6942 14.4956 14.4956 14.9649 14.9649 16.2412 16.2412 16.6529 16.6529 19.3928 19.3928 20.7989 20.7989 23.9719 23.9719 25.4652 25.4652 26.3457 26.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178 0.3470 ( 2518 PWs) bands (ev): -51.8500 -51.8500 -24.6275 -24.6275 -21.5911 -21.5911 -21.4245 -21.4245 10.6067 10.6067 11.9986 11.9986 14.3538 14.3538 15.2869 15.2869 16.1902 16.1902 16.8043 16.8043 18.5898 18.5898 20.0794 20.0794 24.8721 24.8721 25.4949 25.4949 27.1810 27.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178 0.5072 ( 2526 PWs) bands (ev): -51.8509 -51.8509 -24.6252 -24.6252 -21.5919 -21.5919 -21.4168 -21.4168 10.8377 10.8377 11.9314 11.9314 13.9120 13.9120 15.6955 15.6955 16.2093 16.2093 16.9955 16.9955 17.9233 17.9233 19.9919 19.9919 24.8310 24.8310 25.0059 25.0059 28.4861 28.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2681 0.2681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178-1.0945 ( 2516 PWs) bands (ev): -51.8517 -51.8517 -24.6222 -24.6222 -21.5818 -21.5818 -21.4208 -21.4208 10.3679 10.3679 12.4819 12.4819 13.8978 13.8978 15.7044 15.7044 16.2926 16.2926 16.8903 16.8903 18.0068 18.0068 20.2525 20.2525 23.3917 23.3917 25.3690 25.3690 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178-0.9343 ( 2514 PWs) bands (ev): -51.8522 -51.8522 -24.6203 -24.6203 -21.5716 -21.5716 -21.4279 -21.4279 10.0679 10.0679 12.6511 12.6511 14.2416 14.2416 15.7464 15.7464 16.3330 16.3330 16.5035 16.5035 18.2083 18.2083 20.8447 20.8447 22.2417 22.2417 26.3093 26.3093 27.7216 27.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178-0.7742 ( 2516 PWs) bands (ev): -51.8521 -51.8521 -24.6207 -24.6207 -21.5740 -21.5740 -21.4261 -21.4261 10.1313 10.1313 12.6281 12.6281 14.1419 14.1419 15.7164 15.7164 16.3179 16.3179 16.6405 16.6405 18.1434 18.1434 20.6790 20.6790 22.5219 22.5219 25.9439 25.9439 28.1003 28.1003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5178-0.6140 ( 2520 PWs) bands (ev): -51.8514 -51.8514 -24.6232 -24.6232 -21.5859 -21.5859 -21.4185 -21.4185 10.5262 10.5262 12.3300 12.3300 13.8361 13.8361 15.7095 15.7095 16.2831 16.2831 16.9553 16.9553 17.9533 17.9533 20.0921 20.0921 23.8952 23.8952 25.1885 25.1885 28.6774 28.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.5178-0.4538 ( 2526 PWs) bands (ev): -51.8506 -51.8506 -24.6261 -24.6261 -21.5931 -21.5931 -21.4180 -21.4180 10.8964 10.8964 11.8081 11.8081 14.0287 14.0287 15.6385 15.6385 16.1574 16.1574 16.9531 16.9531 18.0470 18.0470 20.0079 20.0079 24.9466 24.9466 25.2081 25.2081 28.0970 28.0971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1011 0.1011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3990-0.1958 ( 2513 PWs) bands (ev): -51.8526 -51.8526 -24.6178 -24.6178 -21.5710 -21.5710 -21.4199 -21.4199 9.0815 9.0815 13.1584 13.1584 14.5629 14.5629 15.2171 15.2171 16.0766 16.0766 16.3921 16.3921 20.0143 20.0143 20.9576 20.9576 25.1000 25.1000 25.7560 25.7560 26.8194 26.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0656 0.0656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3990-0.0356 ( 2522 PWs) bands (ev): -51.8532 -51.8532 -24.6151 -24.6151 -21.5589 -21.5589 -21.4267 -21.4267 8.7227 8.7227 13.8579 13.8579 14.1401 14.1401 15.5123 15.5123 15.8792 15.8792 16.0295 16.0295 20.7691 20.7691 22.6601 22.6601 23.4510 23.4510 25.3675 25.3675 26.5211 26.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3990 0.1246 ( 2519 PWs) bands (ev): -51.8530 -51.8530 -24.6162 -24.6162 -21.5641 -21.5641 -21.4235 -21.4235 8.8624 8.8624 13.4839 13.4839 14.4094 14.4094 15.3258 15.3258 15.9572 15.9572 16.2565 16.2565 20.4182 20.4182 21.6640 21.6640 24.3550 24.3550 25.6654 25.6654 26.6302 26.6302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3990 0.2847 ( 2515 PWs) bands (ev): -51.8520 -51.8520 -24.6204 -24.6204 -21.5803 -21.5803 -21.4164 -21.4164 9.4772 9.4772 12.7519 12.7519 14.5587 14.5587 15.3400 15.3400 16.0574 16.0574 16.5389 16.5389 19.4802 19.4802 20.3822 20.3822 25.5791 25.5791 25.9005 25.9005 27.2108 27.2108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3990 0.4449 ( 2516 PWs) bands (ev): -51.8506 -51.8506 -24.6257 -24.6257 -21.5915 -21.5915 -21.4183 -21.4183 10.4492 10.4492 12.0948 12.0948 14.2193 14.2193 15.5645 15.5645 15.9662 15.9662 16.7779 16.7779 18.7604 18.7604 20.0518 20.0518 24.8546 24.8546 25.7128 25.7128 28.1833 28.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3990 0.6051 ( 2523 PWs) bands (ev): -51.8493 -51.8493 -24.6297 -24.6297 -21.5902 -21.5902 -21.4326 -21.4326 11.2927 11.2927 11.8119 11.8119 13.7983 13.7983 15.4205 15.4205 16.2698 16.2698 16.8295 16.8295 18.6166 18.6166 19.9307 19.9307 23.5415 23.5415 25.2900 25.2900 27.8519 27.8519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9705 0.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3990-0.9966 ( 2517 PWs) bands (ev): -51.8485 -51.8485 -24.6317 -24.6317 -21.5804 -21.5804 -21.4510 -21.4510 11.0777 11.0777 12.3022 12.3022 13.9890 13.9890 15.6092 15.6092 15.9983 15.9983 16.6741 16.6741 18.5655 18.5655 20.1014 20.1014 22.3741 22.3741 25.6956 25.6956 27.6523 27.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.3990-0.8364 ( 2508 PWs) bands (ev): -51.8484 -51.8484 -24.6320 -24.6320 -21.5772 -21.5772 -21.4558 -21.4558 11.0094 11.0094 12.3586 12.3586 14.2159 14.2159 15.6550 15.6550 15.8866 15.8866 16.5465 16.5465 18.5864 18.5864 20.1329 20.1329 22.1501 22.1501 25.9451 25.9451 27.7967 27.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3990-0.6763 ( 2522 PWs) bands (ev): -51.8489 -51.8489 -24.6309 -24.6309 -21.5862 -21.5862 -21.4412 -21.4412 11.2231 11.2231 12.0758 12.0758 13.7723 13.7723 15.4909 15.4909 16.1828 16.1828 16.8106 16.8106 18.5856 18.5856 19.9900 19.9900 22.9366 22.9366 25.3873 25.3873 27.6985 27.6985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2951 0.2951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3990-0.5161 ( 2522 PWs) bands (ev): -51.8500 -51.8500 -24.6277 -24.6277 -21.5925 -21.5925 -21.4234 -21.4234 10.9204 10.9204 11.8649 11.8649 14.0111 14.0111 15.4333 15.4333 16.1901 16.1901 16.8095 16.8095 18.6481 18.6481 19.9765 19.9765 24.3299 24.3299 25.4193 25.4193 28.1160 28.1160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5310 0.5310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3990-0.3559 ( 2509 PWs) bands (ev): -51.8514 -51.8514 -24.6228 -24.6228 -21.5866 -21.5866 -21.4157 -21.4157 9.8769 9.8769 12.4435 12.4435 14.4367 14.4367 15.5972 15.5972 15.8589 15.8589 16.6689 16.6689 19.0918 19.0918 20.1721 20.1721 25.3275 25.3275 26.0402 26.0402 27.7069 27.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2801-0.0979 ( 2527 PWs) bands (ev): -51.8569 -51.8569 -24.6034 -24.6034 -21.5517 -21.5517 -21.3998 -21.3998 8.0072 8.0072 13.9894 13.9894 14.3692 14.3692 15.4774 15.4774 15.7273 15.7273 16.3577 16.3577 21.5980 21.5980 22.2665 22.2665 24.6073 24.6073 25.3800 25.3800 26.5754 26.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2801 0.0623 ( 2521 PWs) bands (ev): -51.8571 -51.8571 -24.6025 -24.6025 -21.5498 -21.5498 -21.3996 -21.3996 7.9476 7.9476 14.0120 14.0120 14.4520 14.4520 15.4889 15.4889 15.6322 15.6322 16.3401 16.3401 21.8045 21.8045 22.6634 22.6634 24.2515 24.2515 25.0987 25.0987 26.5271 26.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2801 0.2225 ( 2525 PWs) bands (ev): -51.8553 -51.8553 -24.6089 -24.6089 -21.5628 -21.5628 -21.4028 -21.4028 8.4166 8.4166 13.5561 13.5561 14.3805 14.3805 15.4514 15.4514 16.0620 16.0620 16.3418 16.3418 20.7568 20.7568 21.0712 21.0712 25.6273 25.6273 26.3022 26.3022 26.9715 26.9715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2801 0.3826 ( 2518 PWs) bands (ev): -51.8522 -51.8522 -24.6197 -24.6197 -21.5795 -21.5795 -21.4151 -21.4151 9.3500 9.3500 12.8227 12.8227 14.5883 14.5883 15.3188 15.3188 16.0326 16.0326 16.4207 16.4207 19.9525 19.9525 20.3852 20.3852 25.0304 25.0304 26.6645 26.6645 27.7410 27.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8687 0.8687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2801 0.5428 ( 2523 PWs) bands (ev): -51.8487 -51.8487 -24.6310 -24.6310 -21.5883 -21.5883 -21.4384 -21.4384 10.5859 10.5859 12.2358 12.2358 14.1423 14.1423 15.1680 15.1680 16.3594 16.3594 16.6388 16.6388 19.4432 19.4432 20.0922 20.0922 23.7987 23.7987 25.6370 25.6370 27.0008 27.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.2801 0.7030 ( 2513 PWs) bands (ev): -51.8460 -51.8460 -24.6392 -24.6392 -21.5858 -21.5858 -21.4661 -21.4661 11.6665 11.6665 11.8513 11.8513 13.7987 13.7987 15.5509 15.5509 16.2834 16.2834 16.7470 16.7470 19.0392 19.0392 19.7784 19.7784 22.6689 22.6689 25.3968 25.3968 26.6491 26.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2801-0.8987 ( 2506 PWs) bands (ev): -51.8449 -51.8449 -24.6425 -24.6425 -21.5803 -21.5803 -21.4822 -21.4822 11.6585 11.6585 11.9886 11.9886 14.3593 14.3593 15.5466 15.5466 16.1998 16.1998 16.4522 16.4522 18.8061 18.8061 19.6835 19.6835 22.2200 22.2200 25.5699 25.5699 27.2495 27.2495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2801-0.7386 ( 2512 PWs) bands (ev): -51.8456 -51.8456 -24.6404 -24.6404 -21.5843 -21.5843 -21.4714 -21.4714 11.7421 11.7421 11.8504 11.8504 13.8833 13.8833 15.6189 15.6189 16.2421 16.2421 16.6772 16.6772 18.9570 18.9570 19.7453 19.7453 22.5009 22.5009 25.4417 25.4417 26.6859 26.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2801-0.5784 ( 2526 PWs) bands (ev): -51.8480 -51.8480 -24.6332 -24.6332 -21.5887 -21.5887 -21.4446 -21.4446 10.8682 10.8682 12.1309 12.1309 13.9894 13.9894 15.2436 15.2436 16.3568 16.3568 16.7245 16.7245 19.3523 19.3523 20.0094 20.0094 23.5132 23.5132 25.5006 25.5006 26.8647 26.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0917 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2801-0.4182 ( 2520 PWs) bands (ev): -51.8514 -51.8514 -24.6223 -24.6223 -21.5824 -21.5824 -21.4194 -21.4194 9.6071 9.6071 12.6767 12.6767 14.5871 14.5871 15.1897 15.1897 16.1265 16.1265 16.4390 16.4390 19.8211 19.8211 20.3202 20.3202 24.7843 24.7843 26.4116 26.4116 27.6578 27.6578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2801-0.2581 ( 2520 PWs) bands (ev): -51.8547 -51.8547 -24.6110 -24.6110 -21.5667 -21.5667 -21.4045 -21.4045 8.5877 8.5877 13.3878 13.3878 14.4323 14.4323 15.4668 15.4668 16.0791 16.0791 16.3315 16.3315 20.5396 20.5396 20.8403 20.8403 25.6030 25.6030 26.7033 26.7033 27.1252 27.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1612-0.0000 ( 2532 PWs) bands (ev): -51.8605 -51.8605 -24.5915 -24.5915 -21.5410 -21.5410 -21.3765 -21.3765 7.3498 7.3498 13.7856 13.7856 15.0852 15.0852 15.2527 15.2527 15.5652 15.5652 16.9672 16.9672 22.5846 22.5846 23.3404 23.3404 23.6445 23.6445 24.8853 24.8853 26.3841 26.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1612 0.1602 ( 2525 PWs) bands (ev): -51.8590 -51.8590 -24.5965 -24.5965 -21.5472 -21.5472 -21.3842 -21.3842 7.6268 7.6268 13.9508 13.9508 14.4646 14.4646 15.3140 15.3140 15.9056 15.9056 16.7818 16.7818 21.8252 21.8252 22.0985 22.0985 24.8196 24.8196 25.8724 25.8724 26.7332 26.7332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1612 0.3203 ( 2531 PWs) bands (ev): -51.8550 -51.8550 -24.6098 -24.6098 -21.5622 -21.5622 -21.4062 -21.4062 8.4208 8.4208 13.6211 13.6211 14.4000 14.4000 15.3968 15.3968 16.0166 16.0166 16.2345 16.2345 21.0654 21.0654 21.2498 21.2498 25.3604 25.3604 26.0760 26.0760 27.0191 27.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1612 0.4805 ( 2515 PWs) bands (ev): -51.8498 -51.8498 -24.6264 -24.6264 -21.5768 -21.5768 -21.4386 -21.4386 9.6084 9.6084 12.9054 12.9054 14.5713 14.5713 14.9943 14.9943 15.9815 15.9815 16.5322 16.5322 20.4092 20.4092 20.8746 20.8746 24.1875 24.1875 25.7172 25.7172 26.3076 26.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.1612 0.6407 ( 2512 PWs) bands (ev): -51.8452 -51.8452 -24.6411 -24.6411 -21.5838 -21.5838 -21.4737 -21.4737 10.8748 10.8748 12.3948 12.3948 13.8573 13.8573 15.5371 15.5371 16.0531 16.0531 17.1403 17.1403 19.5698 19.5698 20.2694 20.2694 22.9958 22.9958 25.3253 25.3253 25.4866 25.4866 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1612 0.8009 ( 2502 PWs) bands (ev): -51.8425 -51.8425 -24.6495 -24.6495 -21.5829 -21.5829 -21.4989 -21.4989 11.5107 11.5107 12.1304 12.1304 14.2125 14.2125 15.5595 15.5595 16.2184 16.2184 17.2919 17.2919 18.9248 18.9248 19.6541 19.6541 22.3340 22.3340 25.1871 25.1871 25.8955 25.8955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0846 0.1958 ( 2529 PWs) bands (ev): -51.8580 -51.8580 -24.6002 -24.6002 -21.5531 -21.5531 -21.3883 -21.3883 7.9599 7.9599 13.6375 13.6375 14.4757 14.4757 15.4846 15.4846 16.0305 16.0305 16.7543 16.7543 20.6102 20.6102 21.7126 21.7126 24.9486 24.9486 25.8900 25.8900 26.9719 26.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0846 0.3559 ( 2519 PWs) bands (ev): -51.8537 -51.8537 -24.6142 -24.6142 -21.5678 -21.5678 -21.4130 -21.4130 8.8341 8.8341 13.2957 13.2957 14.4842 14.4842 15.3928 15.3928 16.0217 16.0217 16.3947 16.3947 20.1046 20.1046 21.0232 21.0232 25.2456 25.2456 25.9475 25.9475 26.8524 26.8524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0846 0.5161 ( 2516 PWs) bands (ev): -51.8486 -51.8486 -24.6305 -24.6305 -21.5802 -21.5802 -21.4466 -21.4466 10.0421 10.0421 12.6684 12.6684 14.4085 14.4085 15.0067 15.0067 16.1823 16.1823 16.6707 16.6707 19.7716 19.7716 20.7346 20.7346 24.3740 24.3740 24.6601 24.6601 26.7064 26.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0846 0.6763 ( 2510 PWs) bands (ev): -51.8444 -51.8444 -24.6437 -24.6437 -21.5842 -21.5842 -21.4805 -21.4805 11.2143 11.2143 12.1776 12.1776 13.8400 13.8400 15.5130 15.5130 16.1419 16.1419 17.1365 17.1365 19.7003 19.7003 20.1035 20.1035 22.7711 22.7711 24.3656 24.3656 26.4465 26.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0846 0.8364 ( 2505 PWs) bands (ev): -51.8422 -51.8422 -24.6502 -24.6502 -21.5822 -21.5822 -21.5014 -21.5014 11.5632 11.5632 12.1380 12.1380 14.0639 14.0639 15.2872 15.2872 16.5307 16.5307 17.2392 17.2392 19.3838 19.3838 19.7373 19.7373 22.0219 22.0219 24.7175 24.7175 26.6483 26.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0846 0.9966 ( 2508 PWs) bands (ev): -51.8429 -51.8429 -24.6483 -24.6483 -21.5832 -21.5832 -21.4948 -21.4948 11.5249 11.5249 12.1063 12.1063 13.8933 13.8933 15.4744 15.4744 16.3071 16.3071 17.2571 17.2571 19.5391 19.5391 19.8282 19.8282 22.2191 22.2191 24.5510 24.5510 26.4601 26.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0846-0.6051 ( 2515 PWs) bands (ev): -51.8461 -51.8461 -24.6385 -24.6385 -21.5836 -21.5836 -21.4662 -21.4662 10.7417 10.7417 12.3597 12.3597 14.0063 14.0063 15.3089 15.3089 16.1635 16.1635 16.9563 16.9563 19.7091 19.7091 20.4312 20.4312 23.4363 23.4363 24.3697 24.3697 26.5420 26.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0846-0.4449 ( 2520 PWs) bands (ev): -51.8509 -51.8509 -24.6233 -24.6233 -21.5755 -21.5755 -21.4311 -21.4311 9.4793 9.4793 12.9462 12.9462 14.6650 14.6650 14.9440 14.9440 16.1514 16.1514 16.4615 16.4615 19.8930 19.8930 20.8746 20.8746 24.8350 24.8350 25.3027 25.3027 26.7924 26.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0846-0.2847 ( 2525 PWs) bands (ev): -51.8558 -51.8558 -24.6074 -24.6074 -21.5610 -21.5610 -21.4006 -21.4006 8.3927 8.3927 13.5265 13.5265 14.3858 14.3858 15.5438 15.5438 16.0172 16.0172 16.4980 16.4980 20.3087 20.3087 21.2286 21.2286 25.3360 25.3360 26.0710 26.0710 26.9719 26.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0846-0.1246 ( 2525 PWs) bands (ev): -51.8593 -51.8593 -24.5960 -24.5960 -21.5481 -21.5481 -21.3816 -21.3816 7.7218 7.7218 13.6104 13.6104 14.6731 14.6731 15.4531 15.4531 15.9424 15.9424 16.9174 16.9174 20.8722 20.8722 22.3006 22.3006 24.4369 24.4369 25.4746 25.4746 26.8083 26.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0846 0.0356 ( 2529 PWs) bands (ev): -51.8601 -51.8601 -24.5932 -24.5932 -21.5448 -21.5448 -21.3773 -21.3773 7.5704 7.5704 13.5679 13.5679 14.8645 14.8645 15.4935 15.4935 15.7822 15.7822 17.0094 17.0094 21.1164 21.1164 23.1628 23.1628 23.7848 23.7848 24.9115 24.9115 26.6340 26.6340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0343 0.2936 ( 2524 PWs) bands (ev): -51.8564 -51.8564 -24.6057 -24.6057 -21.5571 -21.5571 -21.4004 -21.4004 8.3933 8.3933 13.4633 13.4633 14.4537 14.4537 15.6847 15.6847 15.9492 15.9492 16.5776 16.5776 19.8801 19.8801 21.9516 21.9516 23.8799 23.8799 25.6747 25.6747 27.0836 27.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343 0.4538 ( 2515 PWs) bands (ev): -51.8505 -51.8505 -24.6243 -24.6243 -21.5692 -21.5692 -21.4416 -21.4416 9.4856 9.4856 13.2394 13.2394 14.1676 14.1676 15.2912 15.2912 16.1802 16.1802 16.4114 16.4114 19.6675 19.6675 21.6691 21.6691 23.3972 23.3972 25.9063 25.9063 26.0762 26.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343 0.6140 ( 2510 PWs) bands (ev): -51.8448 -51.8448 -24.6421 -24.6421 -21.5788 -21.5788 -21.4821 -21.4821 10.7082 10.7082 12.6826 12.6826 13.6277 13.6277 15.5265 15.5265 16.1884 16.1884 17.0379 17.0379 19.7239 19.7239 21.0694 21.0694 22.9647 22.9647 24.1109 24.1109 25.9130 25.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343 0.7742 ( 2508 PWs) bands (ev): -51.8411 -51.8411 -24.6535 -24.6535 -21.5828 -21.5828 -21.5097 -21.5097 11.3884 11.3884 12.5344 12.5344 13.5012 13.5012 15.1190 15.1190 16.7776 16.7776 17.8047 17.8047 19.8594 19.8594 20.2075 20.2075 21.7228 21.7228 24.3199 24.3199 25.8137 25.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343 0.9343 ( 2509 PWs) bands (ev): -51.8405 -51.8405 -24.6552 -24.6552 -21.5832 -21.5832 -21.5142 -21.5142 11.4246 11.4246 12.5569 12.5569 13.6211 13.6211 14.9004 14.9004 16.9925 16.9925 17.9758 17.9758 19.7352 19.7352 20.0897 20.0897 21.4899 21.4899 24.5346 24.5346 25.9279 25.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343 1.0945 ( 2509 PWs) bands (ev): -51.8433 -51.8433 -24.6468 -24.6468 -21.5808 -21.5808 -21.4933 -21.4933 11.0428 11.0428 12.5639 12.5639 13.4986 13.4986 15.5105 15.5105 16.2945 16.2945 17.3022 17.3022 19.8159 19.8159 20.7595 20.7595 22.5731 22.5731 23.9833 23.9833 25.8444 25.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343-0.5072 ( 2515 PWs) bands (ev): -51.8485 -51.8485 -24.6306 -24.6306 -21.5730 -21.5730 -21.4558 -21.4558 9.8995 9.8995 13.0492 13.0492 14.0053 14.0053 15.3064 15.3064 16.2096 16.2096 16.5675 16.5675 19.6393 19.6393 21.5353 21.5353 23.2699 23.2699 25.2382 25.2382 26.0405 26.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343-0.3470 ( 2525 PWs) bands (ev): -51.8545 -51.8545 -24.6116 -24.6116 -21.5611 -21.5611 -21.4135 -21.4135 8.7223 8.7223 13.4691 13.4691 14.3455 14.3455 15.5908 15.5908 15.9643 15.9643 16.4284 16.4284 19.8036 19.8036 21.8429 21.8429 23.7196 23.7196 25.8851 25.8851 26.9033 26.9033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343-0.1869 ( 2527 PWs) bands (ev): -51.8596 -51.8596 -24.5958 -24.5958 -21.5500 -21.5500 -21.3788 -21.3788 7.8756 7.8756 13.3316 13.3316 14.6814 14.6814 15.6838 15.6838 16.0455 16.0455 17.0592 17.0592 20.0115 20.0115 22.3409 22.3409 24.1445 24.1445 24.9939 24.9939 27.1978 27.1978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0798 0.0798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0343-0.0267 ( 2523 PWs) bands (ev): -51.8619 -51.8619 -24.5885 -24.5885 -21.5446 -21.5446 -21.3628 -21.3628 7.5148 7.5148 13.1867 13.1867 14.7964 14.7964 15.8717 15.8717 16.0154 16.0154 17.4988 17.4988 20.1241 20.1241 23.3535 23.3535 23.7793 23.7793 24.3852 24.3852 26.9777 26.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.0343 0.1335 ( 2526 PWs) bands (ev): -51.8607 -51.8607 -24.5922 -24.5922 -21.5474 -21.5474 -21.3709 -21.3709 7.6967 7.6967 13.2635 13.2635 14.7492 14.7492 15.7314 15.7314 16.0576 16.0576 17.2729 17.2729 20.0630 20.0630 22.6370 22.6370 24.2459 24.2459 24.5868 24.5868 27.1714 27.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532 0.3915 ( 2515 PWs) bands (ev): -51.8528 -51.8528 -24.6174 -24.6174 -21.5643 -21.5643 -21.4276 -21.4276 9.2416 9.2416 13.3007 13.3007 14.1705 14.1705 15.6570 15.6570 16.0544 16.0544 16.5021 16.5021 19.1234 19.1234 22.0174 22.0174 22.6050 22.6050 26.3459 26.3459 26.4225 26.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532 0.5517 ( 2513 PWs) bands (ev): -51.8465 -51.8465 -24.6368 -24.6368 -21.5741 -21.5741 -21.4726 -21.4726 10.4055 10.4055 12.9970 12.9970 13.5939 13.5939 15.5695 15.5695 16.3301 16.3301 16.6311 16.6311 19.4144 19.4144 21.2435 21.2435 22.6995 22.6995 24.8464 24.8464 26.2209 26.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532 0.7119 ( 2510 PWs) bands (ev): -51.8416 -51.8416 -24.6518 -24.6518 -21.5812 -21.5812 -21.5067 -21.5067 11.3013 11.3013 12.7832 12.7832 13.1626 13.1626 15.1616 15.1616 16.9177 16.9177 17.4825 17.4825 20.0671 20.0671 20.3057 20.3057 21.9807 21.9807 24.2105 24.2105 25.7236 25.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532 0.8720 ( 2515 PWs) bands (ev): -51.8397 -51.8397 -24.6577 -24.6577 -21.5839 -21.5839 -21.5203 -21.5203 11.4153 11.4153 12.9962 12.9962 13.2977 13.2977 14.4773 14.4773 17.6550 17.6550 18.1501 18.1501 19.5906 19.5906 20.3740 20.3740 21.0849 21.0849 25.2107 25.2107 25.4928 25.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532 1.0322 ( 2514 PWs) bands (ev): -51.8413 -51.8413 -24.6529 -24.6529 -21.5817 -21.5817 -21.5094 -21.5094 11.3437 11.3437 12.8250 12.8250 13.1301 13.1301 15.0703 15.0703 17.0283 17.0283 17.5823 17.5823 20.1170 20.1170 20.2166 20.2166 21.8310 21.8310 24.2766 24.2766 25.6792 25.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1532 1.1924 ( 2513 PWs) bands (ev): -51.8458 -51.8458 -24.6388 -24.6388 -21.5751 -21.5751 -21.4772 -21.4772 10.5335 10.5335 12.9416 12.9416 13.5353 13.5353 15.5782 15.5782 16.3334 16.3334 16.7160 16.7160 19.4770 19.4770 21.1452 21.1452 22.6925 22.6925 24.6736 24.6736 26.1659 26.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532-0.4093 ( 2519 PWs) bands (ev): -51.8520 -51.8520 -24.6196 -24.6196 -21.5654 -21.5654 -21.4327 -21.4327 9.3646 9.3646 13.2990 13.2990 14.1071 14.1071 15.6068 15.6068 16.0973 16.0973 16.4818 16.4818 19.1333 19.1333 21.9411 21.9411 22.6127 22.6127 26.2299 26.2299 26.4300 26.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532-0.2492 ( 2525 PWs) bands (ev): -51.8579 -51.8579 -24.6015 -24.6015 -21.5558 -21.5558 -21.3896 -21.3896 8.3954 8.3954 13.1224 13.1224 14.5519 14.5519 15.9120 15.9120 16.1340 16.1340 16.8760 16.8760 19.1322 19.1322 22.5517 22.5517 22.7055 22.7055 25.7578 25.7578 27.0771 27.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532-0.0890 ( 2521 PWs) bands (ev): -51.8616 -51.8616 -24.5902 -24.5902 -21.5495 -21.5495 -21.3622 -21.3622 7.8458 7.8458 12.9008 12.9008 14.6449 14.6449 16.1360 16.1360 16.2504 16.2504 17.5843 17.5843 19.1525 19.1525 23.0312 23.0312 23.1962 23.1962 24.6733 24.6733 27.5236 27.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532 0.0712 ( 2523 PWs) bands (ev): -51.8618 -51.8618 -24.5896 -24.5896 -21.5492 -21.5492 -21.3607 -21.3607 7.8159 7.8159 12.8875 12.8875 14.6453 14.6453 16.1526 16.1526 16.2590 16.2590 17.6307 17.6307 19.1526 19.1526 23.0748 23.0748 23.2486 23.2486 24.5820 24.5820 27.5436 27.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1532 0.2314 ( 2527 PWs) bands (ev): -51.8585 -51.8585 -24.5998 -24.5998 -21.5549 -21.5549 -21.3855 -21.3855 8.3109 8.3109 13.0917 13.0917 14.5770 14.5770 15.9296 15.9296 16.1588 16.1588 16.9616 16.9616 19.1365 19.1365 22.6093 22.6093 22.7449 22.7449 25.6363 25.6363 27.1414 27.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721 0.4894 ( 2510 PWs) bands (ev): -51.8488 -51.8488 -24.6303 -24.6303 -21.5760 -21.5760 -21.4517 -21.4517 10.3434 10.3434 12.7163 12.7163 14.1011 14.1011 15.4179 15.4179 16.1937 16.1937 16.6658 16.6658 18.8235 18.8235 20.9069 20.9069 22.5937 22.5937 25.4324 25.4324 27.0332 27.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721 0.6496 ( 2507 PWs) bands (ev): -51.8436 -51.8436 -24.6459 -24.6459 -21.5816 -21.5816 -21.4899 -21.4899 11.3394 11.3394 12.2388 12.2388 13.7034 13.7034 15.3983 15.3983 16.3161 16.3161 17.1778 17.1778 19.7512 19.7512 20.4249 20.4249 22.1392 22.1392 24.3270 24.3270 26.2663 26.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721 0.8098 ( 2510 PWs) bands (ev): -51.8407 -51.8407 -24.6547 -24.6547 -21.5830 -21.5830 -21.5130 -21.5130 11.4366 11.4366 12.7229 12.7229 13.2780 13.2780 14.8766 14.8766 17.1975 17.1975 17.7795 17.7795 19.8529 19.8529 20.4617 20.4617 21.4152 21.4152 24.3997 24.3997 25.7215 25.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2721 0.9699 ( 2509 PWs) bands (ev): -51.8409 -51.8409 -24.6542 -24.6542 -21.5830 -21.5830 -21.5115 -21.5115 11.4520 11.4520 12.6377 12.6377 13.3291 13.3291 14.9213 14.9213 17.1207 17.1207 17.7322 17.7322 19.8571 19.8571 20.4987 20.4987 21.4357 21.4357 24.3381 24.3381 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2721 1.1301 ( 2510 PWs) bands (ev): -51.8441 -51.8441 -24.6444 -24.6444 -21.5812 -21.5812 -21.4862 -21.4862 11.2542 11.2542 12.2674 12.2674 13.7513 13.7513 15.4470 15.4470 16.2305 16.2305 17.1057 17.1057 19.6551 19.6551 20.4683 20.4683 22.2256 22.2256 24.4050 24.4050 26.3407 26.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721 1.2903 ( 2512 PWs) bands (ev): -51.8494 -51.8494 -24.6283 -24.6283 -21.5751 -21.5751 -21.4471 -21.4471 10.2227 10.2227 12.7666 12.7666 14.1307 14.1307 15.4225 15.4225 16.2218 16.2218 16.6411 16.6411 18.7354 18.7354 20.9544 20.9544 22.6197 22.6197 25.5602 25.5602 27.1307 27.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721-0.3114 ( 2520 PWs) bands (ev): -51.8552 -51.8552 -24.6108 -24.6108 -21.5660 -21.5660 -21.4058 -21.4058 9.2208 9.2208 12.8734 12.8734 14.3191 14.3191 15.9791 15.9791 16.2722 16.2722 16.8078 16.8078 18.2314 18.2314 21.2648 21.2648 22.9221 22.9221 25.9387 25.9387 27.8511 27.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721-0.1513 ( 2522 PWs) bands (ev): -51.8595 -51.8595 -24.5976 -24.5976 -21.5581 -21.5581 -21.3747 -21.3747 8.5325 8.5325 12.6648 12.6648 14.4618 14.4618 16.3193 16.3193 16.4924 16.4924 17.3285 17.3285 18.1904 18.1904 21.6973 21.6973 23.1390 23.1390 25.3283 25.3283 28.0101 28.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721 0.0089 ( 2526 PWs) bands (ev): -51.8610 -51.8610 -24.5930 -24.5930 -21.5553 -21.5553 -21.3640 -21.3640 8.3061 8.3061 12.5752 12.5752 14.4961 14.4961 16.4065 16.4065 16.5275 16.5275 17.6061 17.6061 18.2587 18.2587 22.4124 22.4124 22.6136 22.6136 25.2579 25.2579 27.8755 27.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721 0.1691 ( 2524 PWs) bands (ev): -51.8591 -51.8591 -24.5987 -24.5987 -21.5588 -21.5588 -21.3773 -21.3773 8.5880 8.5880 12.6858 12.6858 14.4521 14.4521 16.3006 16.3006 16.4774 16.4774 17.2646 17.2646 18.1814 18.1814 21.6271 21.6271 23.1497 23.1497 25.3822 25.3822 28.0080 28.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2721 0.3292 ( 2521 PWs) bands (ev): -51.8546 -51.8546 -24.6127 -24.6127 -21.5670 -21.5670 -21.4101 -21.4101 9.3203 9.3203 12.8894 12.8894 14.2980 14.2980 15.8982 15.8982 16.2647 16.2647 16.7705 16.7705 18.2607 18.2607 21.2348 21.2348 22.8810 22.8810 25.9725 25.9725 27.8063 27.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 0.5873 ( 2515 PWs) bands (ev): -51.8463 -51.8463 -24.6381 -24.6381 -21.5858 -21.5858 -21.4628 -21.4628 11.4432 11.4432 11.7886 11.7886 14.1039 14.1039 15.3141 15.3141 16.0195 16.0195 16.9805 16.9805 19.3088 19.3088 20.1163 20.1163 22.8179 22.8179 24.7403 24.7403 26.9294 26.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 0.7475 ( 2512 PWs) bands (ev): -51.8432 -51.8432 -24.6471 -24.6471 -21.5824 -21.5824 -21.4922 -21.4922 11.2104 11.2104 12.3512 12.3512 13.6166 13.6166 15.4754 15.4754 16.2679 16.2679 17.3243 17.3243 19.8731 19.8731 20.4937 20.4937 22.4363 22.4363 24.0459 24.0459 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 0.9076 ( 2507 PWs) bands (ev): -51.8424 -51.8424 -24.6494 -24.6494 -21.5797 -21.5797 -21.5018 -21.5018 11.0480 11.0480 12.8941 12.8941 13.1669 13.1669 15.4560 15.4560 16.4760 16.4760 17.4724 17.4724 19.8218 19.8218 20.7846 20.7846 22.4692 22.4692 24.0096 24.0096 25.4631 25.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 1.0678 ( 2511 PWs) bands (ev): -51.8440 -51.8440 -24.6447 -24.6447 -21.5841 -21.5841 -21.4837 -21.4837 11.3659 11.3659 12.0573 12.0573 13.8173 13.8173 15.4645 15.4645 16.1226 16.1226 17.2076 17.2076 19.9305 19.9305 20.1540 20.1540 22.5446 22.5446 24.1888 24.1888 26.3357 26.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 1.2280 ( 2513 PWs) bands (ev): -51.8477 -51.8477 -24.6341 -24.6341 -21.5855 -21.5855 -21.4514 -21.4514 11.1313 11.1313 12.0263 12.0263 14.1256 14.1256 15.2882 15.2882 16.0673 16.0673 16.8989 16.8989 18.9091 18.9091 20.1969 20.1969 22.9261 22.9261 25.0658 25.0658 27.2774 27.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 1.3881 ( 2515 PWs) bands (ev): -51.8523 -51.8523 -24.6204 -24.6204 -21.5795 -21.5795 -21.4183 -21.4183 10.2243 10.2243 12.5458 12.5458 13.9259 13.9259 15.7811 15.7811 16.3265 16.3265 16.8746 16.8746 17.9371 17.9371 20.3293 20.3293 23.2739 23.2739 25.4200 25.4200 28.7013 28.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910-0.2136 ( 2516 PWs) bands (ev): -51.8563 -51.8563 -24.6081 -24.6081 -21.5698 -21.5698 -21.3928 -21.3928 9.4940 9.4940 12.4673 12.4673 14.1408 14.1408 16.4241 16.4241 16.5522 16.5522 17.1528 17.1528 17.4050 17.4050 20.5630 20.5630 23.3737 23.3737 25.1494 25.1494 29.2214 29.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910-0.0534 ( 2510 PWs) bands (ev): -51.8585 -51.8585 -24.6014 -24.6014 -21.5633 -21.5633 -21.3802 -21.3802 9.1179 9.1179 12.3241 12.3241 14.3554 14.3554 16.5701 16.5701 16.6920 16.6920 17.1066 17.1066 17.6462 17.6462 21.3645 21.3645 22.2812 22.2812 26.1390 26.1390 27.9054 27.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 0.1068 ( 2513 PWs) bands (ev): -51.8581 -51.8581 -24.6028 -24.6028 -21.5647 -21.5647 -21.3828 -21.3828 9.1955 9.1955 12.3554 12.3554 14.3082 14.3082 16.5588 16.5588 16.6641 16.6641 17.1381 17.1381 17.5507 17.5507 21.0351 21.0351 22.7020 22.7020 25.7199 25.7199 28.4162 28.4162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 0.2670 ( 2516 PWs) bands (ev): -51.8551 -51.8551 -24.6118 -24.6118 -21.5730 -21.5730 -21.4001 -21.4001 9.7060 9.7060 12.5298 12.5298 14.0405 14.0405 16.2478 16.2478 16.4889 16.4889 17.0450 17.0450 17.5191 17.5191 20.4359 20.4359 23.4660 23.4660 25.1489 25.1489 29.4078 29.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3910 0.4271 ( 2517 PWs) bands (ev): -51.8507 -51.8507 -24.6251 -24.6251 -21.5822 -21.5822 -21.4288 -21.4288 10.5162 10.5162 12.4376 12.4376 13.9676 13.9676 15.5559 15.5559 16.2336 16.2336 16.8430 16.8430 18.2182 18.2182 20.3002 20.3002 23.1438 23.1438 25.4469 25.4469 28.1738 28.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601-0.1958 ( 2512 PWs) bands (ev): -51.8465 -51.8465 -24.6370 -24.6370 -21.5831 -21.5831 -21.4623 -21.4623 10.6066 10.6066 12.4155 12.4155 14.0731 14.0731 15.2474 15.2474 16.1716 16.1716 16.9029 16.9029 19.7146 19.7146 20.5044 20.5044 23.6241 23.6241 24.3985 24.3985 26.5732 26.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601-0.0356 ( 2510 PWs) bands (ev): -51.8455 -51.8455 -24.6396 -24.6396 -21.5738 -21.5738 -21.4806 -21.4806 10.2675 10.2675 13.0725 13.0725 13.5965 13.5965 15.5875 15.5875 16.0100 16.0100 16.9185 16.9185 19.9734 19.9734 21.8549 21.8549 23.3643 23.3643 23.8877 23.8877 25.2835 25.2835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5879 0.5879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601 0.1246 ( 2515 PWs) bands (ev): -51.8459 -51.8459 -24.6386 -24.6386 -21.5782 -21.5782 -21.4727 -21.4727 10.4012 10.4012 12.7351 12.7351 13.8696 13.8696 15.4266 15.4266 16.0769 16.0769 16.9366 16.9366 19.8625 19.8625 21.1492 21.1492 23.5735 23.5735 24.0163 24.0163 25.9833 25.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601 0.2847 ( 2518 PWs) bands (ev): -51.8477 -51.8477 -24.6340 -24.6340 -21.5884 -21.5884 -21.4475 -21.4475 10.9562 10.9562 12.0215 12.0215 14.1410 14.1410 15.1558 15.1558 16.2856 16.2856 16.8010 16.8010 19.3216 19.3216 20.0374 20.0374 23.6400 23.6400 24.9673 24.9673 27.1452 27.1452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601 0.4449 ( 2514 PWs) bands (ev): -51.8504 -51.8504 -24.6266 -24.6266 -21.5903 -21.5903 -21.4233 -21.4233 11.1430 11.1430 11.9527 11.9527 13.6226 13.6226 15.6036 15.6036 16.2387 16.2387 16.9156 16.9156 18.3060 18.3060 19.9041 19.9041 23.7881 23.7881 25.1741 25.1741 28.3729 28.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601 0.6051 ( 2520 PWs) bands (ev): -51.8531 -51.8531 -24.6184 -24.6184 -21.5826 -21.5826 -21.4085 -21.4085 10.5608 10.5608 12.3599 12.3599 13.4829 13.4829 16.0834 16.0834 16.2912 16.2912 17.1521 17.1521 17.6633 17.6633 19.9030 19.9030 23.8660 23.8660 24.5903 24.5903 29.4261 29.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601-0.9966 ( 2510 PWs) bands (ev): -51.8550 -51.8550 -24.6124 -24.6124 -21.5725 -21.5725 -21.4029 -21.4029 10.1367 10.1367 12.1706 12.1706 14.0908 14.0908 16.2301 16.2301 16.4121 16.4121 16.8907 16.8907 17.7329 17.7329 20.3875 20.3875 22.4228 22.4228 25.9423 25.9423 28.9739 28.9739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601-0.8364 ( 2507 PWs) bands (ev): -51.8554 -51.8554 -24.6111 -24.6111 -21.5700 -21.5700 -21.4023 -21.4023 10.0510 10.0510 12.1194 12.1194 14.2702 14.2702 16.1915 16.1915 16.4655 16.4655 16.7780 16.7780 17.8122 17.8122 20.7012 20.7012 21.9084 21.9084 26.8136 26.8136 28.0550 28.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601-0.6763 ( 2514 PWs) bands (ev): -51.8541 -51.8541 -24.6153 -24.6153 -21.5778 -21.5778 -21.4050 -21.4050 10.3391 10.3391 12.2838 12.2838 13.7446 13.7446 16.2107 16.2107 16.3325 16.3325 17.0860 17.0860 17.6247 17.6247 20.0480 20.0480 23.2351 23.2351 25.0697 25.0697 29.4913 29.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601-0.5161 ( 2515 PWs) bands (ev): -51.8517 -51.8517 -24.6229 -24.6229 -21.5878 -21.5878 -21.4154 -21.4154 10.8833 10.8833 12.2373 12.2373 13.4212 13.4212 15.8474 15.8474 16.2346 16.2346 17.0487 17.0487 17.9537 17.9537 19.8725 19.8725 23.9743 23.9743 24.7867 24.7867 28.9813 28.9813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.5601-0.3559 ( 2524 PWs) bands (ev): -51.8488 -51.8488 -24.6310 -24.6310 -21.5906 -21.5906 -21.4360 -21.4360 11.2275 11.2275 11.7838 11.7838 13.9631 13.9631 15.2964 15.2964 16.2973 16.2973 16.7882 16.7882 18.8503 18.8503 19.9494 19.9494 23.6694 23.6694 25.2619 25.2619 27.6191 27.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8926 0.8926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412-0.0979 ( 2519 PWs) bands (ev): -51.8494 -51.8494 -24.6274 -24.6274 -21.5688 -21.5688 -21.4509 -21.4509 9.4421 9.4421 13.2535 13.2535 14.3215 14.3215 15.2554 15.2554 15.7504 15.7504 16.4692 16.4692 20.7215 20.7215 21.9074 21.9074 24.1505 24.1505 24.5894 24.5894 25.6419 25.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4412 0.0623 ( 2531 PWs) bands (ev): -51.8493 -51.8493 -24.6274 -24.6274 -21.5666 -21.5666 -21.4535 -21.4535 9.3862 9.3862 13.3675 13.3675 14.2524 14.2524 15.3371 15.3371 15.6836 15.6836 16.4120 16.4120 20.8538 20.8538 22.3570 22.3570 23.8398 23.8398 24.6070 24.6070 25.2798 25.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.4412 0.2225 ( 2520 PWs) bands (ev): -51.8496 -51.8496 -24.6275 -24.6275 -21.5803 -21.5803 -21.4375 -21.4375 9.8229 9.8229 12.7252 12.7252 14.5444 14.5444 14.9618 14.9618 16.1395 16.1395 16.5601 16.5601 20.0418 20.0418 20.6135 20.6135 24.3033 24.3033 25.4527 25.4527 26.8449 26.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412 0.3826 ( 2513 PWs) bands (ev): -51.8502 -51.8502 -24.6270 -24.6270 -21.5920 -21.5920 -21.4219 -21.4219 10.6683 10.6683 12.0513 12.0513 14.0215 14.0215 15.4381 15.4381 16.1309 16.1309 16.7158 16.7158 19.0519 19.0519 19.9624 19.9624 24.1499 24.1499 25.8735 25.8735 27.9273 27.9273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7612 0.7612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412 0.5428 ( 2514 PWs) bands (ev): -51.8509 -51.8509 -24.6253 -24.6253 -21.5918 -21.5918 -21.4175 -21.4175 11.3991 11.3991 11.8582 11.8582 13.2715 13.2715 15.7719 15.7719 16.1243 16.1243 16.9929 16.9929 18.3807 18.3807 19.7448 19.7448 23.9906 23.9906 24.9065 24.9065 28.6200 28.6200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412 0.7030 ( 2520 PWs) bands (ev): -51.8516 -51.8516 -24.6231 -24.6231 -21.5822 -21.5822 -21.4235 -21.4235 11.0994 11.0994 12.1983 12.1983 13.4501 13.4501 15.8944 15.8944 16.1070 16.1070 16.9174 16.9174 18.1747 18.1747 19.8109 19.8109 22.7444 22.7444 25.6063 25.6063 28.2914 28.2914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412-0.8987 ( 2509 PWs) bands (ev): -51.8519 -51.8519 -24.6219 -24.6219 -21.5748 -21.5748 -21.4292 -21.4292 10.9446 10.9446 12.0227 12.0227 14.3026 14.3026 15.4886 15.4886 16.1300 16.1300 16.7720 16.7720 18.1935 18.1935 20.1126 20.1126 21.8645 21.8645 27.1557 27.1557 28.2684 28.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412-0.7386 ( 2515 PWs) bands (ev): -51.8517 -51.8517 -24.6227 -24.6227 -21.5798 -21.5798 -21.4252 -21.4252 11.0455 11.0455 12.1451 12.1451 13.6724 13.6724 15.8729 15.8729 16.0637 16.0637 16.8743 16.8743 18.1721 18.1721 19.8851 19.8851 22.4641 22.4641 25.9366 25.9366 28.2353 28.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412-0.5784 ( 2513 PWs) bands (ev): -51.8511 -51.8511 -24.6248 -24.6248 -21.5902 -21.5902 -21.4182 -21.4182 11.3410 11.3410 12.0318 12.0318 13.1605 13.1605 15.7859 15.7859 16.1816 16.1816 17.0035 17.0035 18.2992 18.2992 19.7188 19.7188 23.7890 23.7890 24.8967 24.8967 28.5560 28.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412-0.4182 ( 2515 PWs) bands (ev): -51.8503 -51.8503 -24.6267 -24.6267 -21.5931 -21.5931 -21.4198 -21.4198 10.8914 10.8914 11.9254 11.9254 13.8523 13.8523 15.5768 15.5768 16.0467 16.0467 16.8053 16.8053 18.8628 18.8628 19.9054 19.9054 24.1292 24.1292 25.6728 25.6728 28.2349 28.2349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4412-0.2581 ( 2522 PWs) bands (ev): -51.8497 -51.8497 -24.6275 -24.6275 -21.5837 -21.5837 -21.4335 -21.4335 9.9806 9.9806 12.5662 12.5662 14.4973 14.4973 14.9974 14.9974 16.2542 16.2542 16.5260 16.5260 19.8192 19.8192 20.3747 20.3747 24.2706 24.2706 25.7269 25.7269 27.0607 27.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3224-0.0000 ( 2526 PWs) bands (ev): -51.8534 -51.8534 -24.6141 -24.6141 -21.5560 -21.5560 -21.4268 -21.4268 8.5258 8.5258 13.9541 13.9541 14.4370 14.4370 15.3753 15.3753 15.6240 15.6240 15.8984 15.8984 21.9649 21.9649 22.9875 22.9875 24.1286 24.1286 24.3992 24.3992 25.7765 25.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3224 0.1602 ( 2530 PWs) bands (ev): -51.8530 -51.8530 -24.6161 -24.6161 -21.5654 -21.5654 -21.4216 -21.4216 8.7856 8.7856 13.4537 13.4537 14.5917 14.5917 15.2031 15.2031 15.8593 15.8593 16.2105 16.2105 21.0898 21.0898 21.3970 21.3970 24.8819 24.8819 25.5776 25.5776 26.7804 26.7804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.3224 0.3203 ( 2518 PWs) bands (ev): -51.8518 -51.8518 -24.6211 -24.6211 -21.5825 -21.5825 -21.4156 -21.4156 9.5296 9.5296 12.6904 12.6904 14.5504 14.5504 15.3490 15.3490 15.9871 15.9871 16.4436 16.4436 19.9623 19.9623 20.2552 20.2552 24.6622 24.6622 27.2340 27.2340 27.5623 27.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7634 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3224 0.4805 ( 2518 PWs) bands (ev): -51.8503 -51.8503 -24.6267 -24.6267 -21.5921 -21.5921 -21.4207 -21.4207 10.6458 10.6458 12.0776 12.0776 13.9767 13.9767 15.4864 15.4864 16.0724 16.0724 16.7071 16.7071 19.1816 19.1816 19.9235 19.9235 24.0339 24.0339 26.0642 26.0642 27.8257 27.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9824 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3224 0.6407 ( 2507 PWs) bands (ev): -51.8490 -51.8490 -24.6306 -24.6306 -21.5890 -21.5890 -21.4372 -21.4372 11.6788 11.6788 11.8239 11.8239 13.3676 13.3676 15.5526 15.5526 16.3859 16.3859 16.7053 16.7053 18.7306 18.7306 19.6982 19.6982 23.0639 23.0639 25.7256 25.7256 27.1530 27.1530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3224 0.8009 ( 2504 PWs) bands (ev): -51.8483 -51.8483 -24.6325 -24.6325 -21.5798 -21.5798 -21.4542 -21.4542 11.4958 11.4958 12.0779 12.0779 14.0294 14.0294 15.6863 15.6863 15.8381 15.8381 16.6263 16.6263 18.5224 18.5224 19.7296 19.7296 22.1983 22.1983 26.7905 26.7905 26.8334 26.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2035 0.0979 ( 2527 PWs) bands (ev): -51.8569 -51.8569 -24.6034 -24.6034 -21.5517 -21.5517 -21.3998 -21.3998 8.0072 8.0072 13.9894 13.9894 14.3692 14.3692 15.4774 15.4774 15.7273 15.7273 16.3577 16.3577 21.5980 21.5980 22.2665 22.2665 24.6073 24.6073 25.3800 25.3800 26.5754 26.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2035 0.2581 ( 2520 PWs) bands (ev): -51.8547 -51.8547 -24.6110 -24.6110 -21.5667 -21.5667 -21.4045 -21.4045 8.5877 8.5877 13.3878 13.3878 14.4323 14.4323 15.4668 15.4668 16.0791 16.0791 16.3315 16.3315 20.5396 20.5396 20.8403 20.8403 25.6030 25.6030 26.7033 26.7033 27.1252 27.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2035 0.4182 ( 2520 PWs) bands (ev): -51.8514 -51.8514 -24.6223 -24.6223 -21.5824 -21.5824 -21.4194 -21.4194 9.6071 9.6071 12.6767 12.6767 14.5871 14.5871 15.1897 15.1897 16.1265 16.1265 16.4390 16.4390 19.8211 19.8211 20.3202 20.3202 24.7843 24.7843 26.4116 26.4116 27.6578 27.6578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2035 0.5784 ( 2526 PWs) bands (ev): -51.8480 -51.8480 -24.6332 -24.6332 -21.5887 -21.5887 -21.4446 -21.4446 10.8682 10.8682 12.1309 12.1309 13.9894 13.9894 15.2436 15.2436 16.3568 16.3568 16.7245 16.7245 19.3523 19.3523 20.0094 20.0094 23.5132 23.5132 25.5006 25.5006 26.8647 26.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0917 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2035 0.7386 ( 2512 PWs) bands (ev): -51.8456 -51.8456 -24.6404 -24.6404 -21.5843 -21.5843 -21.4714 -21.4714 11.7421 11.7421 11.8504 11.8504 13.8833 13.8833 15.6189 15.6189 16.2421 16.2421 16.6772 16.6772 18.9570 18.9570 19.7453 19.7453 22.5009 22.5009 25.4417 25.4417 26.6859 26.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2035 0.8987 ( 2506 PWs) bands (ev): -51.8449 -51.8449 -24.6425 -24.6425 -21.5803 -21.5803 -21.4822 -21.4822 11.6585 11.6585 11.9886 11.9886 14.3593 14.3593 15.5466 15.5466 16.1998 16.1998 16.4522 16.4522 18.8061 18.8061 19.6835 19.6835 22.2200 22.2200 25.5699 25.5699 27.2495 27.2495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2035-0.7030 ( 2513 PWs) bands (ev): -51.8460 -51.8460 -24.6392 -24.6392 -21.5858 -21.5858 -21.4661 -21.4661 11.6665 11.6665 11.8513 11.8513 13.7987 13.7987 15.5509 15.5509 16.2834 16.2834 16.7470 16.7470 19.0392 19.0392 19.7784 19.7784 22.6689 22.6689 25.3968 25.3968 26.6491 26.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2035-0.5428 ( 2523 PWs) bands (ev): -51.8487 -51.8487 -24.6310 -24.6310 -21.5883 -21.5883 -21.4384 -21.4384 10.5859 10.5859 12.2358 12.2358 14.1423 14.1423 15.1680 15.1680 16.3594 16.3594 16.6388 16.6388 19.4432 19.4432 20.0922 20.0922 23.7987 23.7987 25.6370 25.6370 27.0008 27.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2035-0.3826 ( 2518 PWs) bands (ev): -51.8522 -51.8522 -24.6197 -24.6197 -21.5795 -21.5795 -21.4151 -21.4151 9.3500 9.3500 12.8227 12.8227 14.5883 14.5883 15.3188 15.3188 16.0326 16.0326 16.4207 16.4207 19.9525 19.9525 20.3852 20.3852 25.0304 25.0304 26.6645 26.6645 27.7410 27.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8687 0.8687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2035-0.2225 ( 2525 PWs) bands (ev): -51.8553 -51.8553 -24.6089 -24.6089 -21.5628 -21.5628 -21.4028 -21.4028 8.4166 8.4166 13.5561 13.5561 14.3805 14.3805 15.4514 15.4514 16.0620 16.0620 16.3418 16.3418 20.7568 20.7568 21.0712 21.0712 25.6273 25.6273 26.3022 26.3022 26.9715 26.9715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.2035-0.0623 ( 2521 PWs) bands (ev): -51.8571 -51.8571 -24.6025 -24.6025 -21.5498 -21.5498 -21.3996 -21.3996 7.9476 7.9476 14.0120 14.0120 14.4520 14.4520 15.4889 15.4889 15.6322 15.6322 16.3401 16.3401 21.8045 21.8045 22.6634 22.6634 24.2515 24.2515 25.0987 25.0987 26.5271 26.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1269 0.2936 ( 2512 PWs) bands (ev): -51.8537 -51.8537 -24.6149 -24.6149 -21.5741 -21.5741 -21.4073 -21.4073 9.1206 9.1206 12.9795 12.9795 14.3920 14.3920 15.7946 15.7946 15.9467 15.9467 16.6699 16.6699 19.0710 19.0710 20.5284 20.5284 25.6128 25.6128 25.9461 25.9461 27.3680 27.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269 0.4538 ( 2520 PWs) bands (ev): -51.8505 -51.8505 -24.6256 -24.6256 -21.5865 -21.5865 -21.4244 -21.4244 10.1281 10.1281 12.3544 12.3544 14.5238 14.5238 15.1752 15.1752 16.1975 16.1975 16.7219 16.7219 18.8516 18.8516 20.2305 20.2305 24.9650 24.9650 25.8026 25.8026 26.7531 26.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269 0.6140 ( 2517 PWs) bands (ev): -51.8474 -51.8474 -24.6351 -24.6351 -21.5884 -21.5884 -21.4506 -21.4506 11.2480 11.2480 11.7582 11.7582 14.2800 14.2800 15.0915 15.0915 16.1353 16.1353 16.9153 16.9153 19.2757 19.2757 20.0263 20.0263 23.4780 23.4780 24.8379 24.8379 26.9228 26.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269 0.7742 ( 2516 PWs) bands (ev): -51.8454 -51.8454 -24.6407 -24.6407 -21.5815 -21.5815 -21.4755 -21.4755 11.2782 11.2782 12.1683 12.1683 13.9889 13.9889 15.5383 15.5383 16.0186 16.0186 16.8990 16.8990 19.2330 19.2330 20.2479 20.2479 22.3037 22.3037 24.8058 24.8058 26.9541 26.9541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269 0.9343 ( 2514 PWs) bands (ev): -51.8451 -51.8451 -24.6416 -24.6416 -21.5794 -21.5794 -21.4803 -21.4803 11.2142 11.2142 12.3037 12.3037 13.9675 13.9675 15.5538 15.5538 16.1823 16.1823 16.7492 16.7492 19.2343 19.2343 20.2263 20.2263 22.1868 22.1868 24.8882 24.8882 26.9940 26.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269 1.0945 ( 2515 PWs) bands (ev): -51.8466 -51.8466 -24.6375 -24.6375 -21.5866 -21.5866 -21.4598 -21.4598 11.4572 11.4572 11.7215 11.7215 14.1411 14.1411 15.2553 15.2553 16.0460 16.0460 16.9721 16.9721 19.3197 19.3197 20.0786 20.0786 22.9674 22.9674 24.7502 24.7502 26.9287 26.9287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269-0.5072 ( 2517 PWs) bands (ev): -51.8494 -51.8494 -24.6290 -24.6290 -21.5885 -21.5885 -21.4324 -21.4324 10.5082 10.5082 12.1405 12.1405 14.5379 14.5379 14.9916 14.9916 16.2400 16.2400 16.7628 16.7628 18.9564 18.9564 20.1592 20.1592 24.5527 24.5527 25.3416 25.3416 26.8454 26.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269-0.3470 ( 2510 PWs) bands (ev): -51.8527 -51.8527 -24.6183 -24.6183 -21.5791 -21.5791 -21.4117 -21.4117 9.4249 9.4249 12.7804 12.7804 14.4242 14.4242 15.6756 15.6756 15.9791 15.9791 16.6907 16.6907 18.9162 18.9162 20.3794 20.3794 25.5151 25.5151 26.2354 26.2354 26.9710 26.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269-0.1869 ( 2523 PWs) bands (ev): -51.8555 -51.8555 -24.6090 -24.6090 -21.5638 -21.5638 -21.4021 -21.4021 8.6406 8.6406 13.3067 13.3067 14.3895 14.3895 15.6943 15.6943 16.0409 16.0409 16.6304 16.6304 19.5090 19.5090 21.1458 21.1458 24.7915 24.7915 25.7964 25.7964 27.5799 27.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269-0.0267 ( 2530 PWs) bands (ev): -51.8568 -51.8568 -24.6045 -24.6045 -21.5544 -21.5544 -21.4001 -21.4001 8.3051 8.3051 13.5109 13.5109 14.5015 14.5015 15.6992 15.6992 15.8842 15.8842 16.5398 16.5398 20.0580 20.0580 22.6566 22.6566 23.1857 23.1857 25.5806 25.5806 26.8047 26.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1269 0.1335 ( 2527 PWs) bands (ev): -51.8561 -51.8561 -24.6068 -24.6068 -21.5594 -21.5594 -21.4009 -21.4009 8.4743 8.4743 13.4149 13.4149 14.4229 14.4229 15.6806 15.6806 15.9937 15.9937 16.6021 16.6021 19.7418 19.7418 21.6089 21.6089 24.2403 24.2403 25.7299 25.7299 27.2944 27.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080 0.3915 ( 2521 PWs) bands (ev): -51.8522 -51.8522 -24.6198 -24.6198 -21.5756 -21.5756 -21.4207 -21.4207 9.5724 9.5724 12.8563 12.8563 14.3562 14.3562 15.4338 15.4338 16.2115 16.2115 16.7282 16.7282 18.6841 18.6841 20.7449 20.7449 23.9919 23.9919 25.8921 25.8921 27.4025 27.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080 0.5517 ( 2508 PWs) bands (ev): -51.8474 -51.8474 -24.6346 -24.6346 -21.5838 -21.5838 -21.4547 -21.4547 10.7012 10.7012 12.2528 12.2528 14.3350 14.3350 15.0676 15.0676 16.1237 16.1237 16.9028 16.9028 19.3005 19.3005 20.4934 20.4934 23.2958 23.2958 25.0531 25.0531 26.3130 26.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080 0.7119 ( 2509 PWs) bands (ev): -51.8437 -51.8437 -24.6457 -24.6457 -21.5839 -21.5839 -21.4867 -21.4867 11.5715 11.5715 11.9061 11.9061 13.7866 13.7866 15.3975 15.3975 16.1474 16.1474 17.2867 17.2867 19.9821 19.9821 20.2823 20.2823 22.2472 22.2472 24.2030 24.2030 26.1372 26.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4295 0.4295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080 0.8720 ( 2506 PWs) bands (ev): -51.8422 -51.8422 -24.6500 -24.6500 -21.5809 -21.5809 -21.5023 -21.5023 11.3803 11.3803 12.4686 12.4686 13.4939 13.4939 15.1860 15.1860 16.9439 16.9439 17.1486 17.1486 19.9936 19.9936 20.1698 20.1698 21.8847 21.8847 24.3340 24.3340 26.1740 26.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2432 0.2432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080 1.0322 ( 2509 PWs) bands (ev): -51.8434 -51.8434 -24.6466 -24.6466 -21.5835 -21.5835 -21.4896 -21.4896 11.5490 11.5490 11.9864 11.9864 13.7372 13.7372 15.3738 15.3738 16.2290 16.2290 17.3113 17.3113 19.9481 19.9481 20.3382 20.3382 22.1430 22.1430 24.1927 24.1927 26.1293 26.1293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9011 0.9011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080 1.1924 ( 2510 PWs) bands (ev): -51.8469 -51.8469 -24.6361 -24.6361 -21.5842 -21.5842 -21.4586 -21.4586 10.8300 10.8300 12.1806 12.1806 14.2729 14.2729 15.1191 15.1191 16.0915 16.0915 16.9459 16.9459 19.4061 19.4061 20.4479 20.4479 23.2010 23.2010 24.8917 24.8917 26.2833 26.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080-0.4093 ( 2519 PWs) bands (ev): -51.8517 -51.8517 -24.6215 -24.6215 -21.5768 -21.5768 -21.4242 -21.4242 9.6902 9.6902 12.8020 12.8020 14.3798 14.3798 15.3411 15.3411 16.2244 16.2244 16.7255 16.7255 18.7168 18.7168 20.7248 20.7248 23.9210 23.9210 25.9032 25.9032 27.1967 27.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080-0.2492 ( 2530 PWs) bands (ev): -51.8562 -51.8562 -24.6072 -24.6072 -21.5645 -21.5645 -21.3962 -21.3962 8.7634 8.7634 13.0788 13.0788 14.3518 14.3518 15.9618 15.9618 16.1699 16.1699 16.8585 16.8585 18.7172 18.7172 21.0486 21.0486 24.4672 24.4672 25.2759 25.2759 28.2898 28.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080-0.0890 ( 2531 PWs) bands (ev): -51.8590 -51.8590 -24.5982 -24.5982 -21.5548 -21.5548 -21.3805 -21.3805 8.2382 8.2382 13.0475 13.0475 14.5649 14.5649 15.9611 15.9611 16.2253 16.2253 17.1028 17.1028 19.0579 19.0579 22.0181 22.0181 23.6026 23.6026 25.2193 25.2193 27.5718 27.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080 0.0712 ( 2526 PWs) bands (ev): -51.8592 -51.8592 -24.5976 -24.5976 -21.5542 -21.5542 -21.3796 -21.3796 8.2096 8.2096 13.0425 13.0425 14.5815 14.5815 15.9650 15.9650 16.2163 16.2163 17.1168 17.1168 19.0874 19.0874 22.1618 22.1618 23.4375 23.4375 25.2699 25.2699 27.4735 27.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0080 0.2314 ( 2529 PWs) bands (ev): -51.8566 -51.8566 -24.6059 -24.6059 -21.5631 -21.5631 -21.3938 -21.3938 8.6827 8.6827 13.0826 13.0826 14.3729 14.3729 15.9661 15.9661 16.1937 16.1937 16.8879 16.8879 18.7492 18.7492 21.1201 21.1201 24.4918 24.4918 25.1694 25.1694 28.2393 28.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109 0.4894 ( 2510 PWs) bands (ev): -51.8488 -51.8488 -24.6303 -24.6303 -21.5760 -21.5760 -21.4517 -21.4517 10.3434 10.3434 12.7163 12.7163 14.1011 14.1011 15.4179 15.4179 16.1937 16.1937 16.6658 16.6658 18.8235 18.8235 20.9069 20.9069 22.5937 22.5937 25.4324 25.4324 27.0332 27.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109 0.6496 ( 2507 PWs) bands (ev): -51.8436 -51.8436 -24.6459 -24.6459 -21.5816 -21.5816 -21.4899 -21.4899 11.3394 11.3394 12.2388 12.2388 13.7034 13.7034 15.3983 15.3983 16.3161 16.3161 17.1778 17.1778 19.7512 19.7512 20.4249 20.4249 22.1392 22.1392 24.3270 24.3270 26.2663 26.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109 0.8098 ( 2510 PWs) bands (ev): -51.8407 -51.8407 -24.6547 -24.6547 -21.5830 -21.5830 -21.5130 -21.5130 11.4366 11.4366 12.7229 12.7229 13.2780 13.2780 14.8766 14.8766 17.1975 17.1975 17.7795 17.7795 19.8529 19.8529 20.4617 20.4617 21.4152 21.4152 24.3997 24.3997 25.7215 25.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1109 0.9699 ( 2509 PWs) bands (ev): -51.8409 -51.8409 -24.6542 -24.6542 -21.5830 -21.5830 -21.5115 -21.5115 11.4520 11.4520 12.6377 12.6377 13.3291 13.3291 14.9213 14.9213 17.1207 17.1207 17.7322 17.7322 19.8571 19.8571 20.4987 20.4987 21.4357 21.4357 24.3381 24.3381 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1109 1.1301 ( 2510 PWs) bands (ev): -51.8441 -51.8441 -24.6444 -24.6444 -21.5812 -21.5812 -21.4862 -21.4862 11.2542 11.2542 12.2674 12.2674 13.7513 13.7513 15.4470 15.4470 16.2305 16.2305 17.1057 17.1057 19.6551 19.6551 20.4683 20.4683 22.2256 22.2256 24.4050 24.4050 26.3407 26.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109 1.2903 ( 2512 PWs) bands (ev): -51.8494 -51.8494 -24.6283 -24.6283 -21.5751 -21.5751 -21.4471 -21.4471 10.2227 10.2227 12.7666 12.7666 14.1307 14.1307 15.4225 15.4225 16.2218 16.2218 16.6411 16.6411 18.7354 18.7354 20.9544 20.9544 22.6197 22.6197 25.5602 25.5602 27.1307 27.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109-0.3114 ( 2520 PWs) bands (ev): -51.8552 -51.8552 -24.6108 -24.6108 -21.5660 -21.5660 -21.4058 -21.4058 9.2208 9.2208 12.8734 12.8734 14.3191 14.3191 15.9791 15.9791 16.2722 16.2722 16.8078 16.8078 18.2314 18.2314 21.2648 21.2648 22.9221 22.9221 25.9387 25.9387 27.8511 27.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109-0.1513 ( 2522 PWs) bands (ev): -51.8595 -51.8595 -24.5976 -24.5976 -21.5581 -21.5581 -21.3747 -21.3747 8.5325 8.5325 12.6648 12.6648 14.4618 14.4618 16.3193 16.3193 16.4924 16.4924 17.3285 17.3285 18.1904 18.1904 21.6973 21.6973 23.1390 23.1390 25.3283 25.3283 28.0101 28.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109 0.0089 ( 2526 PWs) bands (ev): -51.8610 -51.8610 -24.5930 -24.5930 -21.5553 -21.5553 -21.3640 -21.3640 8.3061 8.3061 12.5752 12.5752 14.4961 14.4961 16.4065 16.4065 16.5275 16.5275 17.6061 17.6061 18.2587 18.2587 22.4124 22.4124 22.6136 22.6136 25.2579 25.2579 27.8755 27.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109 0.1691 ( 2524 PWs) bands (ev): -51.8591 -51.8591 -24.5987 -24.5987 -21.5588 -21.5588 -21.3773 -21.3773 8.5880 8.5880 12.6858 12.6858 14.4521 14.4521 16.3006 16.3006 16.4774 16.4774 17.2646 17.2646 18.1814 18.1814 21.6271 21.6271 23.1497 23.1497 25.3822 25.3822 28.0080 28.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1109 0.3292 ( 2521 PWs) bands (ev): -51.8546 -51.8546 -24.6127 -24.6127 -21.5670 -21.5670 -21.4101 -21.4101 9.3203 9.3203 12.8894 12.8894 14.2980 14.2980 15.8982 15.8982 16.2647 16.2647 16.7705 16.7705 18.2607 18.2607 21.2348 21.2348 22.8810 22.8810 25.9725 25.9725 27.8063 27.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 0.5873 ( 2507 PWs) bands (ev): -51.8450 -51.8450 -24.6418 -24.6418 -21.5786 -21.5786 -21.4820 -21.4820 11.1921 11.1921 12.3487 12.3487 13.9643 13.9643 15.5470 15.5470 16.3139 16.3139 16.6300 16.6300 19.2444 19.2444 20.2021 20.2021 22.1578 22.1578 24.9276 24.9276 27.0215 27.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 0.7475 ( 2504 PWs) bands (ev): -51.8409 -51.8409 -24.6542 -24.6542 -21.5828 -21.5828 -21.5118 -21.5118 11.4739 11.4739 12.4413 12.4413 13.7256 13.7256 14.9231 14.9231 17.0104 17.0104 17.7147 17.7147 19.7386 19.7386 20.0151 20.0151 21.5382 21.5382 24.5347 24.5347 26.2705 26.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0623 0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 0.9076 ( 2514 PWs) bands (ev): -51.8398 -51.8398 -24.6576 -24.6576 -21.5838 -21.5838 -21.5200 -21.5200 11.3713 11.3713 12.7304 12.7304 13.6567 13.6567 14.6447 14.6447 17.1633 17.1633 18.5125 18.5125 19.5921 19.5921 19.9435 19.9435 21.3242 21.3242 24.9947 24.9947 25.4468 25.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9273 0.9273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 1.0678 ( 2499 PWs) bands (ev): -51.8420 -51.8420 -24.6509 -24.6509 -21.5817 -21.5817 -21.5040 -21.5040 11.5101 11.5101 12.2798 12.2798 13.7908 13.7908 15.1315 15.1315 16.8816 16.8816 17.2124 17.2124 19.8030 19.8030 19.8953 19.8953 21.7821 21.7821 24.5183 24.5183 26.4878 26.4878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 1.2280 ( 2512 PWs) bands (ev): -51.8468 -51.8468 -24.6363 -24.6363 -21.5767 -21.5767 -21.4685 -21.4685 10.8964 10.8964 12.4980 12.4980 14.0610 14.0610 15.6676 15.6676 16.0872 16.0872 16.5160 16.5160 18.9404 18.9404 20.3855 20.3855 22.2190 22.2190 25.3214 25.3214 27.2759 27.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 1.3881 ( 2511 PWs) bands (ev): -51.8529 -51.8529 -24.6181 -24.6181 -21.5699 -21.5699 -21.4234 -21.4234 9.9440 9.9440 12.6398 12.6398 14.2982 14.2982 15.8330 15.8330 16.3608 16.3608 16.4805 16.4805 18.1613 18.1613 20.9783 20.9783 22.1170 22.1170 26.6597 26.6597 27.4407 27.4407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298-0.2136 ( 2515 PWs) bands (ev): -51.8582 -51.8582 -24.6023 -24.6023 -21.5634 -21.5634 -21.3830 -21.3830 9.1585 9.1585 12.3452 12.3452 14.3711 14.3711 16.5403 16.5403 16.6571 16.6571 17.0056 17.0056 17.7070 17.7070 21.5636 21.5636 21.9938 21.9938 26.4982 26.4982 27.5470 27.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298-0.0534 ( 2520 PWs) bands (ev): -51.8610 -51.8610 -24.5939 -24.5939 -21.5598 -21.5598 -21.3610 -21.3610 8.7547 8.7547 12.1492 12.1492 14.3641 14.3641 16.7340 16.7340 16.8503 16.8503 17.5054 17.5054 17.7701 17.7701 21.9007 21.9007 22.0805 22.0805 25.6910 25.6910 28.2832 28.2832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 0.1068 ( 2521 PWs) bands (ev): -51.8605 -51.8605 -24.5956 -24.5956 -21.5605 -21.5605 -21.3656 -21.3656 8.8379 8.8379 12.1899 12.1899 14.3676 14.3676 16.6972 16.6972 16.8181 16.8181 17.4621 17.4621 17.6667 17.6667 21.8413 21.8413 22.0313 22.0313 25.8752 25.8752 28.0470 28.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 0.2670 ( 2519 PWs) bands (ev): -51.8566 -51.8566 -24.6070 -24.6070 -21.5654 -21.5654 -21.3951 -21.3951 9.3866 9.3866 12.4495 12.4495 14.3627 14.3627 16.3837 16.3837 16.5026 16.5026 16.7848 16.7848 17.8160 17.8160 21.3778 21.3778 22.0170 22.0170 26.8636 26.8636 27.2955 27.2955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2298 0.4271 ( 2513 PWs) bands (ev): -51.8509 -51.8509 -24.6242 -24.6242 -21.5722 -21.5722 -21.4387 -21.4387 10.2562 10.2562 12.6694 12.6694 14.2353 14.2353 15.6705 15.6705 16.2747 16.2747 16.4042 16.4042 18.3909 18.3909 20.7765 20.7765 22.1738 22.1738 26.2414 26.2414 27.5310 27.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 0.6852 ( 2507 PWs) bands (ev): -51.8427 -51.8427 -24.6489 -24.6489 -21.5829 -21.5829 -21.4970 -21.4970 11.5445 11.5445 12.1116 12.1116 13.9345 13.9345 15.4285 15.4285 16.3668 16.3668 17.2610 17.2610 19.4905 19.4905 19.8014 19.8014 22.1503 22.1503 24.5981 24.5981 26.4896 26.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 0.8453 ( 2509 PWs) bands (ev): -51.8405 -51.8405 -24.6553 -24.6553 -21.5827 -21.5827 -21.5149 -21.5149 11.2365 11.2365 12.6037 12.6037 13.7016 13.7016 15.2475 15.2475 16.5133 16.5133 18.2704 18.2704 19.5111 19.5111 20.1891 20.1891 21.7707 21.7707 24.5770 24.5770 25.1497 25.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 1.0055 ( 2509 PWs) bands (ev): -51.8413 -51.8413 -24.6528 -24.6528 -21.5830 -21.5830 -21.5077 -21.5077 11.3662 11.3662 12.3776 12.3776 13.8175 13.8175 15.3224 15.3224 16.4639 16.4639 17.7933 17.7933 19.5999 19.5999 19.9142 19.9142 21.9698 21.9698 24.4663 24.4663 25.8762 25.8762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 1.1657 ( 2515 PWs) bands (ev): -51.8450 -51.8450 -24.6421 -24.6421 -21.5821 -21.5821 -21.4788 -21.4788 11.5460 11.5460 12.0182 12.0182 14.0421 14.0421 15.5838 15.5838 16.1022 16.1022 16.7789 16.7789 19.0858 19.0858 19.9157 19.9157 22.2837 22.2837 25.0375 25.0375 27.0861 27.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 1.3259 ( 2513 PWs) bands (ev): -51.8503 -51.8503 -24.6263 -24.6263 -21.5775 -21.5775 -21.4385 -21.4385 10.7880 10.7880 12.3864 12.3864 14.0424 14.0424 15.6643 15.6643 16.0660 16.0660 16.6582 16.6582 18.3219 18.3219 20.2207 20.2207 22.2820 22.2820 26.0494 26.0494 27.9906 27.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 1.4860 ( 2510 PWs) bands (ev): -51.8557 -51.8557 -24.6104 -24.6104 -21.5710 -21.5710 -21.3987 -21.3987 10.0319 10.0319 12.1086 12.1086 14.1635 14.1635 16.3063 16.3063 16.4850 16.4850 16.8910 16.8910 17.6988 17.6988 20.4994 20.4994 22.2740 22.2740 26.1214 26.1214 28.7700 28.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487-0.1157 ( 2506 PWs) bands (ev): -51.8594 -51.8594 -24.5995 -24.5995 -21.5658 -21.5658 -21.3715 -21.3715 9.5120 9.5120 11.7932 11.7932 14.2519 14.2519 16.7043 16.7043 17.0084 17.0084 17.1951 17.1951 17.5231 17.5231 20.9031 20.9031 22.0094 22.0094 26.1458 26.1458 28.4372 28.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 0.0445 ( 2521 PWs) bands (ev): -51.8601 -51.8601 -24.5975 -24.5975 -21.5647 -21.5647 -21.3662 -21.3662 9.4084 9.4084 11.7330 11.7330 14.2651 14.2651 16.7748 16.7748 17.0541 17.0541 17.1823 17.1823 17.6671 17.6671 21.2047 21.2047 21.7050 21.7050 26.3199 26.3199 28.2669 28.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 0.2047 ( 2507 PWs) bands (ev): -51.8576 -51.8576 -24.6047 -24.6047 -21.5683 -21.5683 -21.3844 -21.3844 9.7586 9.7586 11.9417 11.9417 14.2149 14.2149 16.5452 16.5452 16.7749 16.7749 17.0516 17.0516 17.5148 17.5148 20.6376 20.6376 22.2298 22.2298 26.0493 26.0493 28.6535 28.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 0.3648 ( 2510 PWs) bands (ev): -51.8528 -51.8528 -24.6189 -24.6189 -21.5747 -21.5747 -21.4200 -21.4200 10.4371 10.4371 12.3193 12.3193 14.0796 14.0796 15.8778 15.8778 16.2380 16.2380 16.7368 16.7368 18.0183 18.0183 20.3514 20.3514 22.2713 22.2713 26.1996 26.1996 28.4832 28.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3487 0.5250 ( 2513 PWs) bands (ev): -51.8472 -51.8472 -24.6354 -24.6354 -21.5805 -21.5805 -21.4616 -21.4616 11.2307 11.2307 12.2334 12.2334 14.0617 14.0617 15.6411 15.6411 15.9346 15.9346 16.6519 16.6519 18.7397 18.7397 20.0454 20.0454 22.3047 22.3047 25.5266 25.5266 27.4799 27.4799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024-0.0979 ( 2510 PWs) bands (ev): -51.8429 -51.8429 -24.6479 -24.6479 -21.5805 -21.5805 -21.4966 -21.4966 10.9005 10.9005 12.5780 12.5780 13.7518 13.7518 15.7041 15.7041 15.9795 15.9795 17.5274 17.5274 19.5948 19.5948 20.7619 20.7619 22.6228 22.6228 24.2809 24.2809 25.2038 25.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024 0.0623 ( 2506 PWs) bands (ev): -51.8426 -51.8426 -24.6486 -24.6486 -21.5794 -21.5794 -21.4999 -21.4999 10.8440 10.8440 12.6557 12.6557 13.7223 13.7223 15.7251 15.7251 15.9496 15.9496 17.5934 17.5934 19.6154 19.6154 21.0494 21.0494 22.5353 22.5353 24.1309 24.1309 24.9998 24.9998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024 0.2225 ( 2512 PWs) bands (ev): -51.8447 -51.8447 -24.6429 -24.6429 -21.5850 -21.5850 -21.4774 -21.4774 11.2762 11.2762 12.1590 12.1590 13.8367 13.8367 15.5651 15.5651 16.1791 16.1791 17.0712 17.0712 19.3776 19.3776 19.9412 19.9412 22.7544 22.7544 24.9465 24.9465 26.2084 26.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9380 0.9380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024 0.3826 ( 2518 PWs) bands (ev): -51.8485 -51.8485 -24.6320 -24.6320 -21.5864 -21.5864 -21.4444 -21.4444 11.5234 11.5234 12.0010 12.0010 13.5431 13.5431 15.5780 15.5780 16.2607 16.2607 16.7107 16.7107 18.6628 18.6628 19.7787 19.7787 22.7886 22.7886 25.6961 25.6961 27.2265 27.2265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024 0.5428 ( 2514 PWs) bands (ev): -51.8530 -51.8530 -24.6191 -24.6191 -21.5810 -21.5810 -21.4126 -21.4126 10.9455 10.9455 12.0992 12.0992 13.4583 13.4583 16.0777 16.0777 16.1525 16.1525 17.0624 17.0624 17.9630 17.9630 19.7793 19.7793 22.9617 22.9617 25.2452 25.2452 28.9419 28.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024 0.7030 ( 2507 PWs) bands (ev): -51.8566 -51.8566 -24.6084 -24.6084 -21.5732 -21.5732 -21.3898 -21.3898 10.4669 10.4669 11.5828 11.5828 13.9795 13.9795 16.2234 16.2234 16.7530 16.7530 17.3149 17.3149 17.5371 17.5371 19.9830 19.9830 22.5403 22.5403 25.4658 25.4658 29.6233 29.6233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4127 0.4127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024-0.8987 ( 2507 PWs) bands (ev): -51.8581 -51.8581 -24.6037 -24.6037 -21.5690 -21.5690 -21.3804 -21.3804 10.2346 10.2346 11.3759 11.3759 14.2289 14.2289 16.2785 16.2785 17.0319 17.0319 17.1712 17.1712 17.6395 17.6395 20.7365 20.7365 21.4089 21.4089 27.1202 27.1202 27.9278 27.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024-0.7386 ( 2504 PWs) bands (ev): -51.8571 -51.8571 -24.6067 -24.6067 -21.5718 -21.5718 -21.3864 -21.3864 10.3864 10.3864 11.5061 11.5061 14.0673 14.0673 16.2444 16.2444 16.8548 16.8548 17.2896 17.2896 17.5464 17.5464 20.1133 20.1133 22.2880 22.2880 25.7631 25.7631 29.3311 29.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024-0.5784 ( 2511 PWs) bands (ev): -51.8539 -51.8539 -24.6163 -24.6163 -21.5793 -21.5793 -21.4066 -21.4066 10.8281 10.8281 11.9768 11.9768 13.5747 13.5747 16.1320 16.1320 16.2645 16.2645 17.1407 17.1407 17.8320 17.8320 19.7870 19.7870 22.9781 22.9781 25.1412 25.1412 29.3364 29.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024-0.4182 ( 2515 PWs) bands (ev): -51.8495 -51.8495 -24.6291 -24.6291 -21.5857 -21.5857 -21.4369 -21.4369 11.3884 11.3884 12.1339 12.1339 13.4324 13.4324 15.6565 15.6565 16.2043 16.2043 16.7767 16.7767 18.4966 18.4966 19.7807 19.7807 22.8122 22.8122 25.6768 25.6768 27.5504 27.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6024-0.2581 ( 2513 PWs) bands (ev): -51.8454 -51.8454 -24.6408 -24.6408 -21.5859 -21.5859 -21.4705 -21.4705 11.4252 11.4252 12.0195 12.0195 13.8243 13.8243 15.5290 15.5290 16.2460 16.2460 16.9110 16.9110 19.2425 19.2425 19.8458 19.8458 22.7631 22.7631 25.1668 25.1668 26.4450 26.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.4835-0.0000 ( 2516 PWs) bands (ev): -51.8455 -51.8455 -24.6393 -24.6393 -21.5723 -21.5723 -21.4813 -21.4813 10.1085 10.1085 12.9996 12.9996 13.9525 13.9525 15.5262 15.5262 15.7497 15.7497 16.9524 16.9524 20.3718 20.3718 22.4297 22.4297 23.3314 23.3314 23.5240 23.5240 24.7144 24.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4835 0.1602 ( 2519 PWs) bands (ev): -51.8462 -51.8462 -24.6376 -24.6376 -21.5799 -21.5799 -21.4678 -21.4678 10.3598 10.3598 12.6693 12.6693 14.0057 14.0057 15.4442 15.4442 15.8927 15.8927 17.0031 17.0031 20.0082 20.0082 20.8338 20.8338 23.3524 23.3524 25.1643 25.1643 25.3041 25.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0994 0.0994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4835 0.3203 ( 2518 PWs) bands (ev): -51.8482 -51.8482 -24.6326 -24.6326 -21.5897 -21.5897 -21.4418 -21.4418 11.0581 11.0581 12.0504 12.0504 13.8086 13.8086 15.3297 15.3297 16.4509 16.4509 16.6496 16.6496 19.2213 19.2213 19.8920 19.8920 23.3651 23.3651 25.9514 25.9514 26.5677 26.5677 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 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4835 0.4805 ( 2515 PWs) bands (ev): -51.8509 -51.8509 -24.6253 -24.6253 -21.5903 -21.5903 -21.4195 -21.4195 11.5078 11.5078 11.9970 11.9970 13.0281 13.0281 15.7712 15.7712 16.1903 16.1903 16.9799 16.9799 18.4227 18.4227 19.6439 19.6439 23.6329 23.6329 24.9928 24.9928 28.3388 28.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4835 0.6407 ( 2515 PWs) bands (ev): -51.8535 -51.8535 -24.6177 -24.6177 -21.5822 -21.5822 -21.4070 -21.4070 11.1548 11.1548 11.8943 11.8943 13.2794 13.2794 16.0982 16.0982 16.2416 16.2416 17.2047 17.2047 17.9350 17.9350 19.5881 19.5881 23.3541 23.3541 24.6998 24.6998 29.3464 29.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4835 0.8009 ( 2502 PWs) bands (ev): -51.8550 -51.8550 -24.6128 -24.6128 -21.5737 -21.5737 -21.4030 -21.4030 10.9889 10.9889 11.3822 11.3822 14.1060 14.1060 15.8786 15.8786 16.4840 16.4840 17.0915 17.0915 17.8984 17.8984 20.0909 20.0909 21.8850 21.8850 26.5576 26.5576 29.1599 29.1599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646 0.0979 ( 2519 PWs) bands (ev): -51.8494 -51.8494 -24.6274 -24.6274 -21.5688 -21.5688 -21.4509 -21.4509 9.4421 9.4421 13.2535 13.2535 14.3215 14.3215 15.2554 15.2554 15.7504 15.7504 16.4692 16.4692 20.7215 20.7215 21.9074 21.9074 24.1505 24.1505 24.5894 24.5894 25.6419 25.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3646 0.2581 ( 2522 PWs) bands (ev): -51.8497 -51.8497 -24.6275 -24.6275 -21.5837 -21.5837 -21.4335 -21.4335 9.9806 9.9806 12.5662 12.5662 14.4973 14.4973 14.9974 14.9974 16.2542 16.2542 16.5260 16.5260 19.8192 19.8192 20.3747 20.3747 24.2706 24.2706 25.7269 25.7269 27.0607 27.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646 0.4182 ( 2515 PWs) bands (ev): -51.8503 -51.8503 -24.6267 -24.6267 -21.5931 -21.5931 -21.4198 -21.4198 10.8914 10.8914 11.9254 11.9254 13.8523 13.8523 15.5768 15.5768 16.0467 16.0467 16.8053 16.8053 18.8628 18.8628 19.9054 19.9054 24.1292 24.1292 25.6728 25.6728 28.2349 28.2349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646 0.5784 ( 2513 PWs) bands (ev): -51.8511 -51.8511 -24.6248 -24.6248 -21.5902 -21.5902 -21.4182 -21.4182 11.3410 11.3410 12.0318 12.0318 13.1605 13.1605 15.7859 15.7859 16.1816 16.1816 17.0035 17.0035 18.2992 18.2992 19.7188 19.7188 23.7890 23.7890 24.8967 24.8967 28.5560 28.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646 0.7386 ( 2515 PWs) bands (ev): -51.8517 -51.8517 -24.6227 -24.6227 -21.5798 -21.5798 -21.4252 -21.4252 11.0455 11.0455 12.1451 12.1451 13.6724 13.6724 15.8729 15.8729 16.0637 16.0637 16.8743 16.8743 18.1721 18.1721 19.8851 19.8851 22.4641 22.4641 25.9366 25.9366 28.2353 28.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646 0.8987 ( 2509 PWs) bands (ev): -51.8519 -51.8519 -24.6219 -24.6219 -21.5748 -21.5748 -21.4292 -21.4292 10.9446 10.9446 12.0227 12.0227 14.3026 14.3026 15.4886 15.4886 16.1300 16.1300 16.7720 16.7720 18.1935 18.1935 20.1126 20.1126 21.8645 21.8645 27.1557 27.1557 28.2684 28.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646-0.7030 ( 2520 PWs) bands (ev): -51.8516 -51.8516 -24.6231 -24.6231 -21.5822 -21.5822 -21.4235 -21.4235 11.0994 11.0994 12.1983 12.1983 13.4501 13.4501 15.8944 15.8944 16.1070 16.1070 16.9174 16.9174 18.1747 18.1747 19.8109 19.8109 22.7444 22.7444 25.6063 25.6063 28.2914 28.2914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646-0.5428 ( 2514 PWs) bands (ev): -51.8509 -51.8509 -24.6253 -24.6253 -21.5918 -21.5918 -21.4175 -21.4175 11.3991 11.3991 11.8582 11.8582 13.2715 13.2715 15.7719 15.7719 16.1243 16.1243 16.9929 16.9929 18.3807 18.3807 19.7448 19.7448 23.9906 23.9906 24.9065 24.9065 28.6200 28.6200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646-0.3826 ( 2513 PWs) bands (ev): -51.8502 -51.8502 -24.6270 -24.6270 -21.5920 -21.5920 -21.4219 -21.4219 10.6683 10.6683 12.0513 12.0513 14.0215 14.0215 15.4381 15.4381 16.1309 16.1309 16.7158 16.7158 19.0519 19.0519 19.9624 19.9624 24.1499 24.1499 25.8735 25.8735 27.9273 27.9273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7612 0.7612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646-0.2225 ( 2520 PWs) bands (ev): -51.8496 -51.8496 -24.6275 -24.6275 -21.5803 -21.5803 -21.4375 -21.4375 9.8229 9.8229 12.7252 12.7252 14.5444 14.5444 14.9618 14.9618 16.1395 16.1395 16.5601 16.5601 20.0418 20.0418 20.6135 20.6135 24.3033 24.3033 25.4527 25.4527 26.8449 26.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3646-0.0623 ( 2531 PWs) bands (ev): -51.8493 -51.8493 -24.6274 -24.6274 -21.5666 -21.5666 -21.4535 -21.4535 9.3862 9.3862 13.3675 13.3675 14.2524 14.2524 15.3371 15.3371 15.6836 15.6836 16.4120 16.4120 20.8538 20.8538 22.3570 22.3570 23.8398 23.8398 24.6070 24.6070 25.2798 25.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2458 0.1958 ( 2513 PWs) bands (ev): -51.8526 -51.8526 -24.6178 -24.6178 -21.5710 -21.5710 -21.4199 -21.4199 9.0815 9.0815 13.1584 13.1584 14.5629 14.5629 15.2171 15.2171 16.0766 16.0766 16.3921 16.3921 20.0143 20.0143 20.9576 20.9576 25.1000 25.1000 25.7560 25.7560 26.8194 26.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0656 0.0656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2458 0.3559 ( 2509 PWs) bands (ev): -51.8514 -51.8514 -24.6228 -24.6228 -21.5866 -21.5866 -21.4157 -21.4157 9.8769 9.8769 12.4435 12.4435 14.4367 14.4367 15.5972 15.5972 15.8589 15.8589 16.6689 16.6689 19.0918 19.0918 20.1721 20.1721 25.3275 25.3275 26.0402 26.0402 27.7069 27.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2458 0.5161 ( 2522 PWs) bands (ev): -51.8500 -51.8500 -24.6277 -24.6277 -21.5925 -21.5925 -21.4234 -21.4234 10.9204 10.9204 11.8649 11.8649 14.0111 14.0111 15.4333 15.4333 16.1901 16.1901 16.8095 16.8095 18.6481 18.6481 19.9765 19.9765 24.3299 24.3299 25.4193 25.4193 28.1160 28.1160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5310 0.5310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2458 0.6763 ( 2522 PWs) bands (ev): -51.8489 -51.8489 -24.6309 -24.6309 -21.5862 -21.5862 -21.4412 -21.4412 11.2231 11.2231 12.0758 12.0758 13.7723 13.7723 15.4909 15.4909 16.1828 16.1828 16.8106 16.8106 18.5856 18.5856 19.9900 19.9900 22.9366 22.9366 25.3873 25.3873 27.6985 27.6985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2951 0.2951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2458 0.8364 ( 2508 PWs) bands (ev): -51.8484 -51.8484 -24.6320 -24.6320 -21.5772 -21.5772 -21.4558 -21.4558 11.0094 11.0094 12.3586 12.3586 14.2159 14.2159 15.6550 15.6550 15.8866 15.8866 16.5465 16.5465 18.5864 18.5864 20.1329 20.1329 22.1501 22.1501 25.9451 25.9451 27.7967 27.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2458 0.9966 ( 2517 PWs) bands (ev): -51.8485 -51.8485 -24.6317 -24.6317 -21.5804 -21.5804 -21.4510 -21.4510 11.0777 11.0777 12.3022 12.3022 13.9890 13.9890 15.6092 15.6092 15.9983 15.9983 16.6741 16.6741 18.5655 18.5655 20.1014 20.1014 22.3741 22.3741 25.6956 25.6956 27.6523 27.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2458-0.6051 ( 2523 PWs) bands (ev): -51.8493 -51.8493 -24.6297 -24.6297 -21.5902 -21.5902 -21.4326 -21.4326 11.2927 11.2927 11.8119 11.8119 13.7983 13.7983 15.4205 15.4205 16.2698 16.2698 16.8295 16.8295 18.6166 18.6166 19.9307 19.9307 23.5415 23.5415 25.2900 25.2900 27.8519 27.8519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9705 0.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2458-0.4449 ( 2516 PWs) bands (ev): -51.8506 -51.8506 -24.6257 -24.6257 -21.5915 -21.5915 -21.4183 -21.4183 10.4492 10.4492 12.0948 12.0948 14.2193 14.2193 15.5645 15.5645 15.9662 15.9662 16.7779 16.7779 18.7604 18.7604 20.0518 20.0518 24.8546 24.8546 25.7128 25.7128 28.1833 28.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2458-0.2847 ( 2515 PWs) bands (ev): -51.8520 -51.8520 -24.6204 -24.6204 -21.5803 -21.5803 -21.4164 -21.4164 9.4772 9.4772 12.7519 12.7519 14.5587 14.5587 15.3400 15.3400 16.0574 16.0574 16.5389 16.5389 19.4802 19.4802 20.3822 20.3822 25.5791 25.5791 25.9005 25.9005 27.2108 27.2108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2458-0.1246 ( 2519 PWs) bands (ev): -51.8530 -51.8530 -24.6162 -24.6162 -21.5641 -21.5641 -21.4235 -21.4235 8.8624 8.8624 13.4839 13.4839 14.4094 14.4094 15.3258 15.3258 15.9572 15.9572 16.2565 16.2565 20.4182 20.4182 21.6640 21.6640 24.3550 24.3550 25.6654 25.6654 26.6302 26.6302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2458 0.0356 ( 2522 PWs) bands (ev): -51.8532 -51.8532 -24.6151 -24.6151 -21.5589 -21.5589 -21.4267 -21.4267 8.7227 8.7227 13.8579 13.8579 14.1401 14.1401 15.5123 15.5123 15.8792 15.8792 16.0295 16.0295 20.7691 20.7691 22.6601 22.6601 23.4510 23.4510 25.3675 25.3675 26.5211 26.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1692 0.3915 ( 2517 PWs) bands (ev): -51.8509 -51.8509 -24.6247 -24.6247 -21.5908 -21.5908 -21.4165 -21.4165 10.4100 10.4100 12.0881 12.0881 14.2694 14.2694 15.6540 15.6540 16.1464 16.1464 16.9158 16.9158 18.0031 18.0031 20.0918 20.0918 25.1656 25.1656 26.3589 26.3589 26.7065 26.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.1692 0.5517 ( 2520 PWs) bands (ev): -51.8498 -51.8498 -24.6282 -24.6282 -21.5913 -21.5913 -21.4263 -21.4263 10.8438 10.8438 11.8468 11.8468 14.3216 14.3216 15.3068 15.3068 16.1889 16.1889 16.8891 16.8891 18.3551 18.3551 20.0651 20.0651 24.4697 24.4697 25.6591 25.6591 26.9754 26.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1692 0.7119 ( 2513 PWs) bands (ev): -51.8490 -51.8490 -24.6299 -24.6299 -21.5810 -21.5810 -21.4446 -21.4446 10.4787 10.4787 12.4654 12.4654 14.2586 14.2586 15.2294 15.2294 16.1589 16.1589 16.8218 16.8218 18.7537 18.7537 20.5988 20.5988 23.0261 23.0261 25.3770 25.3770 27.1039 27.1039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1692 0.8720 ( 2508 PWs) bands (ev): -51.8487 -51.8487 -24.6304 -24.6304 -21.5728 -21.5728 -21.4560 -21.4560 10.2715 10.2715 12.8736 12.8736 13.9790 13.9790 15.5822 15.5822 16.3328 16.3328 16.4053 16.4053 18.8873 18.8873 21.0335 21.0335 22.4171 22.4171 25.5354 25.5354 26.9212 26.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1692 1.0322 ( 2510 PWs) bands (ev): -51.8489 -51.8489 -24.6300 -24.6300 -21.5796 -21.5796 -21.4466 -21.4466 10.4394 10.4394 12.5346 12.5346 14.2205 14.2205 15.2711 15.2711 16.1635 16.1635 16.7920 16.7920 18.7711 18.7711 20.6877 20.6877 22.8950 22.8950 25.3820 25.3820 27.0930 27.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1692 1.1924 ( 2519 PWs) bands (ev): -51.8497 -51.8497 -24.6284 -24.6284 -21.5906 -21.5906 -21.4281 -21.4281 10.8217 10.8217 11.8947 11.8947 14.3350 14.3350 15.2634 15.2634 16.1821 16.1821 16.8886 16.8886 18.4289 18.4289 20.0813 20.0813 24.3163 24.3163 25.5920 25.5920 27.0116 27.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.1692-0.4093 ( 2516 PWs) bands (ev): -51.8508 -51.8508 -24.6252 -24.6252 -21.5915 -21.5915 -21.4169 -21.4169 10.4931 10.4931 12.0221 12.0221 14.2648 14.2648 15.6360 15.6360 16.1580 16.1580 16.9216 16.9216 17.9823 17.9823 20.0824 20.0824 25.1534 25.1534 26.4474 26.4474 26.5813 26.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4444-0.1692-0.2492 ( 2522 PWs) bands (ev): -51.8519 -51.8519 -24.6210 -24.6210 -21.5806 -21.5806 -21.4182 -21.4182 9.7657 9.7657 12.6563 12.6563 14.3529 14.3529 15.4897 15.4897 16.1974 16.1974 16.7918 16.7918 18.4949 18.4949 20.4242 20.4242 24.4838 24.4838 25.9151 25.9151 27.3682 27.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1692-0.0890 ( 2526 PWs) bands (ev): -51.8526 -51.8526 -24.6180 -24.6180 -21.5670 -21.5670 -21.4258 -21.4258 9.3118 9.3118 13.1853 13.1853 14.2440 14.2440 15.5347 15.5347 16.1426 16.1426 16.5678 16.5678 19.0054 19.0054 21.5612 21.5612 23.0569 23.0569 26.0117 26.0117 26.9725 26.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1692 0.0712 ( 2519 PWs) bands (ev): -51.8527 -51.8527 -24.6178 -24.6178 -21.5661 -21.5661 -21.4264 -21.4264 9.2866 9.2866 13.2244 13.2244 14.2205 14.2205 15.5687 15.5687 16.1199 16.1199 16.5454 16.5454 19.0456 19.0456 21.6908 21.6908 22.9264 22.9264 26.0622 26.0622 26.8530 26.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1692 0.2314 ( 2522 PWs) bands (ev): -51.8520 -51.8520 -24.6206 -24.6206 -21.5789 -21.5789 -21.4190 -21.4190 9.6972 9.6972 12.7247 12.7247 14.3584 14.3584 15.4639 15.4639 16.2054 16.2054 16.7724 16.7724 18.5605 18.5605 20.5189 20.5189 24.3237 24.3237 25.9019 25.9019 27.3960 27.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 0.4894 ( 2520 PWs) bands (ev): -51.8496 -51.8496 -24.6287 -24.6287 -21.5897 -21.5897 -21.4300 -21.4300 10.7890 10.7890 11.9538 11.9538 14.3467 14.3467 15.2247 15.2247 16.1753 16.1753 16.8886 16.8886 18.4974 18.4974 20.1076 20.1076 24.1544 24.1544 25.5365 25.5365 27.0414 27.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 0.6496 ( 2512 PWs) bands (ev): -51.8469 -51.8469 -24.6363 -24.6363 -21.5865 -21.5865 -21.4565 -21.4565 11.0522 11.0522 11.9383 11.9383 14.3737 14.3737 15.0353 15.0353 16.0585 16.0585 16.9777 16.9777 19.4701 19.4701 20.1957 20.1957 23.3303 23.3303 24.8581 24.8581 26.3214 26.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 0.8098 ( 2512 PWs) bands (ev): -51.8454 -51.8454 -24.6403 -24.6403 -21.5775 -21.5775 -21.4786 -21.4786 10.7009 10.7009 12.7103 12.7103 13.6482 13.6482 15.5308 15.5308 16.2408 16.2408 16.8883 16.8883 19.5299 19.5299 21.0010 21.0010 22.6559 22.6559 24.5374 24.5374 26.1279 26.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 0.9699 ( 2508 PWs) bands (ev): -51.8455 -51.8455 -24.6400 -24.6400 -21.5783 -21.5783 -21.4770 -21.4770 10.7247 10.7247 12.6334 12.6334 13.7203 13.7203 15.5033 15.5033 16.1991 16.1991 16.9171 16.9171 19.5248 19.5248 20.9621 20.9621 22.6672 22.6672 24.5512 24.5512 26.1389 26.1389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 1.1301 ( 2512 PWs) bands (ev): -51.8471 -51.8471 -24.6356 -24.6356 -21.5873 -21.5873 -21.4534 -21.4534 11.0947 11.0947 11.8611 11.8611 14.4532 14.4532 14.9668 14.9668 16.0633 16.0633 16.9669 16.9669 19.4154 19.4154 20.1250 20.1250 23.4469 23.4469 24.9276 24.9276 26.3600 26.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 1.2903 ( 2520 PWs) bands (ev): -51.8499 -51.8499 -24.6277 -24.6277 -21.5894 -21.5894 -21.4274 -21.4274 10.6943 10.6943 12.0259 12.0259 14.2952 14.2952 15.3065 15.3065 16.1932 16.1932 16.8889 16.8889 18.3852 18.3852 20.1188 20.1188 24.2153 24.2153 25.5653 25.5653 27.1991 27.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503-0.3114 ( 2522 PWs) bands (ev): -51.8530 -51.8530 -24.6183 -24.6183 -21.5808 -21.5808 -21.4097 -21.4097 9.8494 9.8494 12.6143 12.6143 14.0647 14.0647 15.9030 15.9030 16.2867 16.2867 16.9716 16.9716 17.8333 17.8333 20.2555 20.2555 24.5788 24.5788 25.1644 25.1644 28.8672 28.8672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503-0.1513 ( 2520 PWs) bands (ev): -51.8553 -51.8553 -24.6106 -24.6106 -21.5682 -21.5682 -21.4024 -21.4024 9.2424 9.2424 12.8365 12.8365 14.2573 14.2573 16.0382 16.0382 16.3140 16.3140 16.8973 16.8973 18.0807 18.0807 20.9428 20.9428 23.4451 23.4451 25.5594 25.5594 28.4816 28.4816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 0.0089 ( 2523 PWs) bands (ev): -51.8561 -51.8561 -24.6079 -24.6079 -21.5625 -21.5625 -21.4011 -21.4011 9.0401 9.0401 12.8623 12.8623 14.4092 14.4092 16.1016 16.1016 16.2161 16.2161 16.8052 16.8052 18.3268 18.3268 21.8207 21.8207 22.3462 22.3462 26.5166 26.5166 27.0331 27.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 0.1691 ( 2520 PWs) bands (ev): -51.8551 -51.8551 -24.6113 -24.6113 -21.5694 -21.5694 -21.4028 -21.4028 9.2919 9.2919 12.8269 12.8269 14.2271 14.2271 16.0358 16.0358 16.3171 16.3171 16.9130 16.9130 18.0366 18.0366 20.8335 20.8335 23.6092 23.6092 25.4665 25.4665 28.6716 28.6716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0503 0.3292 ( 2523 PWs) bands (ev): -51.8526 -51.8526 -24.6193 -24.6193 -21.5822 -21.5822 -21.4111 -21.4111 9.9358 9.9358 12.5647 12.5647 14.0660 14.0660 15.8567 15.8567 16.2830 16.2830 16.9662 16.9662 17.8453 17.8453 20.2242 20.2242 24.5786 24.5786 25.2281 25.2281 28.7073 28.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 0.5873 ( 2515 PWs) bands (ev): -51.8463 -51.8463 -24.6381 -24.6381 -21.5858 -21.5858 -21.4628 -21.4628 11.4432 11.4432 11.7886 11.7886 14.1039 14.1039 15.3141 15.3141 16.0195 16.0195 16.9805 16.9805 19.3088 19.3088 20.1163 20.1163 22.8179 22.8179 24.7403 24.7403 26.9294 26.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 0.7475 ( 2512 PWs) bands (ev): -51.8432 -51.8432 -24.6471 -24.6471 -21.5824 -21.5824 -21.4922 -21.4922 11.2104 11.2104 12.3512 12.3512 13.6166 13.6166 15.4754 15.4754 16.2679 16.2679 17.3243 17.3243 19.8731 19.8731 20.4937 20.4937 22.4363 22.4363 24.0459 24.0459 26.0389 26.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 0.9076 ( 2507 PWs) bands (ev): -51.8424 -51.8424 -24.6494 -24.6494 -21.5797 -21.5797 -21.5018 -21.5018 11.0480 11.0480 12.8941 12.8941 13.1669 13.1669 15.4560 15.4560 16.4760 16.4760 17.4724 17.4724 19.8218 19.8218 20.7846 20.7846 22.4692 22.4692 24.0096 24.0096 25.4631 25.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 1.0678 ( 2511 PWs) bands (ev): -51.8440 -51.8440 -24.6447 -24.6447 -21.5841 -21.5841 -21.4837 -21.4837 11.3659 11.3659 12.0573 12.0573 13.8173 13.8173 15.4645 15.4645 16.1226 16.1226 17.2076 17.2076 19.9305 19.9305 20.1540 20.1540 22.5446 22.5446 24.1888 24.1888 26.3357 26.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 1.2280 ( 2513 PWs) bands (ev): -51.8477 -51.8477 -24.6341 -24.6341 -21.5855 -21.5855 -21.4514 -21.4514 11.1313 11.1313 12.0263 12.0263 14.1256 14.1256 15.2882 15.2882 16.0673 16.0673 16.8989 16.8989 18.9091 18.9091 20.1969 20.1969 22.9261 22.9261 25.0658 25.0658 27.2774 27.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 1.3881 ( 2515 PWs) bands (ev): -51.8523 -51.8523 -24.6204 -24.6204 -21.5795 -21.5795 -21.4183 -21.4183 10.2243 10.2243 12.5458 12.5458 13.9259 13.9259 15.7811 15.7811 16.3265 16.3265 16.8746 16.8746 17.9371 17.9371 20.3293 20.3293 23.2739 23.2739 25.4200 25.4200 28.7013 28.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686-0.2136 ( 2516 PWs) bands (ev): -51.8563 -51.8563 -24.6081 -24.6081 -21.5698 -21.5698 -21.3928 -21.3928 9.4940 9.4940 12.4673 12.4673 14.1408 14.1408 16.4241 16.4241 16.5522 16.5522 17.1528 17.1528 17.4050 17.4050 20.5630 20.5630 23.3737 23.3737 25.1494 25.1494 29.2214 29.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686-0.0534 ( 2510 PWs) bands (ev): -51.8585 -51.8585 -24.6014 -24.6014 -21.5633 -21.5633 -21.3802 -21.3802 9.1179 9.1179 12.3241 12.3241 14.3554 14.3554 16.5701 16.5701 16.6920 16.6920 17.1066 17.1066 17.6462 17.6462 21.3645 21.3645 22.2812 22.2812 26.1390 26.1390 27.9054 27.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 0.1068 ( 2513 PWs) bands (ev): -51.8581 -51.8581 -24.6028 -24.6028 -21.5647 -21.5647 -21.3828 -21.3828 9.1955 9.1955 12.3554 12.3554 14.3082 14.3082 16.5588 16.5588 16.6641 16.6641 17.1381 17.1381 17.5507 17.5507 21.0351 21.0351 22.7020 22.7020 25.7199 25.7199 28.4162 28.4162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 0.2670 ( 2516 PWs) bands (ev): -51.8551 -51.8551 -24.6118 -24.6118 -21.5730 -21.5730 -21.4001 -21.4001 9.7060 9.7060 12.5298 12.5298 14.0405 14.0405 16.2478 16.2478 16.4889 16.4889 17.0450 17.0450 17.5191 17.5191 20.4359 20.4359 23.4660 23.4660 25.1489 25.1489 29.4078 29.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0686 0.4271 ( 2517 PWs) bands (ev): -51.8507 -51.8507 -24.6251 -24.6251 -21.5822 -21.5822 -21.4288 -21.4288 10.5162 10.5162 12.4376 12.4376 13.9676 13.9676 15.5559 15.5559 16.2336 16.2336 16.8430 16.8430 18.2182 18.2182 20.3002 20.3002 23.1438 23.1438 25.4469 25.4469 28.1738 28.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 0.6852 ( 2507 PWs) bands (ev): -51.8427 -51.8427 -24.6489 -24.6489 -21.5829 -21.5829 -21.4970 -21.4970 11.5445 11.5445 12.1116 12.1116 13.9345 13.9345 15.4285 15.4285 16.3668 16.3668 17.2610 17.2610 19.4905 19.4905 19.8014 19.8014 22.1503 22.1503 24.5981 24.5981 26.4896 26.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.1875 0.8453 ( 2509 PWs) bands (ev): -51.8405 -51.8405 -24.6553 -24.6553 -21.5827 -21.5827 -21.5149 -21.5149 11.2365 11.2365 12.6037 12.6037 13.7016 13.7016 15.2475 15.2475 16.5133 16.5133 18.2704 18.2704 19.5111 19.5111 20.1891 20.1891 21.7707 21.7707 24.5770 24.5770 25.1497 25.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 1.0055 ( 2509 PWs) bands (ev): -51.8413 -51.8413 -24.6528 -24.6528 -21.5830 -21.5830 -21.5077 -21.5077 11.3662 11.3662 12.3776 12.3776 13.8175 13.8175 15.3224 15.3224 16.4639 16.4639 17.7933 17.7933 19.5999 19.5999 19.9142 19.9142 21.9698 21.9698 24.4663 24.4663 25.8762 25.8762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 1.1657 ( 2515 PWs) bands (ev): -51.8450 -51.8450 -24.6421 -24.6421 -21.5821 -21.5821 -21.4788 -21.4788 11.5460 11.5460 12.0182 12.0182 14.0421 14.0421 15.5838 15.5838 16.1022 16.1022 16.7789 16.7789 19.0858 19.0858 19.9157 19.9157 22.2837 22.2837 25.0375 25.0375 27.0861 27.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 1.3259 ( 2513 PWs) bands (ev): -51.8503 -51.8503 -24.6263 -24.6263 -21.5775 -21.5775 -21.4385 -21.4385 10.7880 10.7880 12.3864 12.3864 14.0424 14.0424 15.6643 15.6643 16.0660 16.0660 16.6582 16.6582 18.3219 18.3219 20.2207 20.2207 22.2820 22.2820 26.0494 26.0494 27.9906 27.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 1.4860 ( 2510 PWs) bands (ev): -51.8557 -51.8557 -24.6104 -24.6104 -21.5710 -21.5710 -21.3987 -21.3987 10.0319 10.0319 12.1086 12.1086 14.1635 14.1635 16.3063 16.3063 16.4850 16.4850 16.8910 16.8910 17.6988 17.6988 20.4994 20.4994 22.2740 22.2740 26.1214 26.1214 28.7700 28.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875-0.1157 ( 2506 PWs) bands (ev): -51.8594 -51.8594 -24.5995 -24.5995 -21.5658 -21.5658 -21.3715 -21.3715 9.5120 9.5120 11.7932 11.7932 14.2519 14.2519 16.7043 16.7043 17.0084 17.0084 17.1951 17.1951 17.5231 17.5231 20.9031 20.9031 22.0094 22.0094 26.1458 26.1458 28.4372 28.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 0.0445 ( 2521 PWs) bands (ev): -51.8601 -51.8601 -24.5975 -24.5975 -21.5647 -21.5647 -21.3662 -21.3662 9.4084 9.4084 11.7330 11.7330 14.2651 14.2651 16.7748 16.7748 17.0541 17.0541 17.1823 17.1823 17.6671 17.6671 21.2047 21.2047 21.7050 21.7050 26.3199 26.3199 28.2669 28.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 0.2047 ( 2507 PWs) bands (ev): -51.8576 -51.8576 -24.6047 -24.6047 -21.5683 -21.5683 -21.3844 -21.3844 9.7586 9.7586 11.9417 11.9417 14.2149 14.2149 16.5452 16.5452 16.7749 16.7749 17.0516 17.0516 17.5148 17.5148 20.6376 20.6376 22.2298 22.2298 26.0493 26.0493 28.6535 28.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 0.3648 ( 2510 PWs) bands (ev): -51.8528 -51.8528 -24.6189 -24.6189 -21.5747 -21.5747 -21.4200 -21.4200 10.4371 10.4371 12.3193 12.3193 14.0796 14.0796 15.8778 15.8778 16.2380 16.2380 16.7368 16.7368 18.0183 18.0183 20.3514 20.3514 22.2713 22.2713 26.1996 26.1996 28.4832 28.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1875 0.5250 ( 2513 PWs) bands (ev): -51.8472 -51.8472 -24.6354 -24.6354 -21.5805 -21.5805 -21.4616 -21.4616 11.2307 11.2307 12.2334 12.2334 14.0617 14.0617 15.6411 15.6411 15.9346 15.9346 16.6519 16.6519 18.7397 18.7397 20.0454 20.0454 22.3047 22.3047 25.5266 25.5266 27.4799 27.4799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3064 0.7831 ( 2508 PWs) bands (ev): -51.8403 -51.8403 -24.6559 -24.6559 -21.5835 -21.5835 -21.5157 -21.5157 11.3280 11.3280 12.3532 12.3532 14.3627 14.3627 15.1857 15.1857 16.3063 16.3063 18.4156 18.4156 19.0566 19.0566 19.5883 19.5883 21.8798 21.8798 24.8055 24.8055 25.5540 25.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3064 0.9432 ( 2503 PWs) bands (ev): -51.8400 -51.8400 -24.6569 -24.6569 -21.5837 -21.5837 -21.5184 -21.5184 11.2757 11.2757 12.4110 12.4110 14.3594 14.3594 15.1533 15.1533 16.2974 16.2974 18.7251 18.7251 19.0885 19.0885 19.5891 19.5891 21.7326 21.7326 24.8062 24.8062 25.3167 25.3167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3064 1.1034 ( 2501 PWs) bands (ev): -51.8428 -51.8428 -24.6486 -24.6486 -21.5817 -21.5817 -21.4978 -21.4978 11.6369 11.6369 12.0285 12.0285 14.3754 14.3754 15.3862 15.3862 16.3739 16.3739 16.9627 16.9627 18.9443 18.9443 19.6177 19.6177 22.2124 22.2124 25.1285 25.1285 26.6988 26.6988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3064 1.2636 ( 2507 PWs) bands (ev): -51.8479 -51.8479 -24.6335 -24.6335 -21.5779 -21.5779 -21.4594 -21.4594 11.3507 11.3507 12.1543 12.1543 14.3589 14.3589 15.4995 15.4995 15.8358 15.8358 16.5718 16.5718 18.5519 18.5519 19.8350 19.8350 22.0928 22.0928 26.3382 26.3382 27.8060 27.8060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.3064 1.4237 ( 2512 PWs) bands (ev): -51.8538 -51.8538 -24.6163 -24.6163 -21.5730 -21.5730 -21.4144 -21.4144 10.7388 10.7388 11.8367 11.8367 14.2937 14.2937 15.6889 15.6889 16.3179 16.3179 16.8826 16.8826 18.0168 18.0168 20.2919 20.2919 21.7177 21.7177 27.4233 27.4233 28.1121 28.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3064 1.5839 ( 2505 PWs) bands (ev): -51.8586 -51.8586 -24.6024 -24.6024 -21.5686 -21.5686 -21.3770 -21.3770 10.1786 10.1786 11.3328 11.3328 14.2255 14.2255 16.3247 16.3247 17.1240 17.1240 17.2095 17.2095 17.6136 17.6136 20.8195 20.8195 21.3371 21.3371 27.1024 27.1024 27.9120 27.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3064-0.0178 ( 2528 PWs) bands (ev): -51.8606 -51.8606 -24.5965 -24.5965 -21.5666 -21.5666 -21.3607 -21.3607 9.9044 9.9044 11.1470 11.1470 14.1957 14.1957 16.5261 16.5261 17.2949 17.2949 17.3830 17.3830 17.8879 17.8879 21.0251 21.0251 21.2021 21.2021 26.5980 26.5980 28.6657 28.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3064 0.1424 ( 2510 PWs) bands (ev): -51.8593 -51.8593 -24.6003 -24.6003 -21.5679 -21.5679 -21.3712 -21.3712 10.0832 10.0832 11.2636 11.2636 14.2149 14.2149 16.4003 16.4003 17.2203 17.2203 17.3252 17.3252 17.5991 17.5991 20.9110 20.9110 21.2720 21.2720 26.9246 26.9246 28.0713 28.0713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3064 0.3025 ( 2500 PWs) bands (ev): -51.8550 -51.8550 -24.6127 -24.6127 -21.5719 -21.5719 -21.4048 -21.4048 10.6045 10.6045 11.7054 11.7054 14.2768 14.2768 15.8615 15.8615 16.4636 16.4636 16.9573 16.9573 17.9060 17.9060 20.4131 20.4131 21.6275 21.6275 27.5248 27.5248 27.8959 27.8959 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3064 0.4627 ( 2509 PWs) bands (ev): -51.8492 -51.8492 -24.6297 -24.6297 -21.5769 -21.5769 -21.4495 -21.4495 11.2154 11.2154 12.1582 12.1582 14.3475 14.3475 15.4098 15.4098 15.9205 15.9205 16.6333 16.6333 18.4354 18.4354 19.9185 19.9185 22.0199 22.0199 26.6662 26.6662 27.9733 27.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3064 0.6229 ( 2509 PWs) bands (ev): -51.8438 -51.8438 -24.6458 -24.6458 -21.5810 -21.5810 -21.4905 -21.4905 11.6991 11.6991 11.9607 11.9607 14.3764 14.3764 15.4609 15.4609 16.4038 16.4038 16.5648 16.5648 18.8823 18.8823 19.6445 19.6445 22.2281 22.2281 25.3270 25.3270 27.0185 27.0185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.6447-0.0000 ( 2502 PWs) bands (ev): -51.8404 -51.8404 -24.6555 -24.6555 -21.5825 -21.5825 -21.5155 -21.5155 11.1291 11.1291 12.4809 12.4809 14.1237 14.1237 15.5701 15.5701 16.0157 16.0157 18.4531 18.4531 19.0371 19.0371 20.4020 20.4020 21.7886 21.7886 24.6332 24.6332 24.8153 24.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6447 0.1602 ( 2503 PWs) bands (ev): -51.8419 -51.8419 -24.6511 -24.6511 -21.5831 -21.5831 -21.5029 -21.5029 11.3718 11.3718 12.2466 12.2466 14.1313 14.1313 15.5908 15.5908 16.1460 16.1460 17.6372 17.6372 19.0038 19.0038 19.7731 19.7731 22.3173 22.3173 25.0426 25.0426 25.5034 25.5034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.6447 0.3203 ( 2510 PWs) bands (ev): -51.8460 -51.8460 -24.6392 -24.6392 -21.5822 -21.5822 -21.4707 -21.4707 11.7371 11.7371 11.9327 11.9327 14.0197 14.0197 15.7031 15.7031 16.1553 16.1553 16.4633 16.4633 18.7426 18.7426 19.6527 19.6527 22.3486 22.3486 26.0804 26.0804 26.5461 26.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.6447 0.4805 ( 2510 PWs) bands (ev): -51.8514 -51.8514 -24.6234 -24.6234 -21.5780 -21.5780 -21.4296 -21.4296 11.2464 11.2464 11.9445 11.9445 13.8966 13.8966 15.6860 15.6860 16.0487 16.0487 16.8540 16.8540 18.2395 18.2395 19.8485 19.8485 22.1416 22.1416 26.5417 26.5417 27.9351 27.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4444-0.6447 0.6407 ( 2495 PWs) bands (ev): -51.8565 -51.8565 -24.6086 -24.6086 -21.5725 -21.5725 -21.3916 -21.3916 10.9039 10.9039 11.1396 11.1396 14.0942 14.0942 16.0497 16.0497 16.7498 16.7498 17.2163 17.2163 17.7461 17.7461 20.1050 20.1050 21.9438 21.9438 26.2543 26.2543 29.1677 29.1677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6447 0.8009 ( 2504 PWs) bands (ev): -51.8595 -51.8595 -24.5998 -24.5998 -21.5686 -21.5686 -21.3688 -21.3688 10.5699 10.5699 10.7426 10.7426 14.1751 14.1751 16.3131 16.3131 17.3770 17.3770 17.4448 17.4448 17.6014 17.6014 20.5639 20.5639 21.4102 21.4102 26.6703 26.6703 28.5083 28.5083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5258 0.0979 ( 2510 PWs) bands (ev): -51.8429 -51.8429 -24.6479 -24.6479 -21.5805 -21.5805 -21.4966 -21.4966 10.9005 10.9005 12.5780 12.5780 13.7518 13.7518 15.7041 15.7041 15.9795 15.9795 17.5274 17.5274 19.5948 19.5948 20.7619 20.7619 22.6228 22.6228 24.2809 24.2809 25.2038 25.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5258 0.2581 ( 2513 PWs) bands (ev): -51.8454 -51.8454 -24.6408 -24.6408 -21.5859 -21.5859 -21.4705 -21.4705 11.4252 11.4252 12.0195 12.0195 13.8243 13.8243 15.5290 15.5290 16.2460 16.2460 16.9110 16.9110 19.2425 19.2425 19.8458 19.8458 22.7631 22.7631 25.1668 25.1668 26.4450 26.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4444-0.5258 0.4182 ( 2515 PWs) bands (ev): -51.8495 -51.8495 -24.6291 -24.6291 -21.5857 -21.5857 -21.4369 -21.4369 11.3884 11.3884 12.1339 12.1339 13.4324 13.4324 15.6565 15.6565 16.2043 16.2043 16.7767 16.7767 18.4966 18.4966 19.7807 19.7807 22.8122 22.8122 25.6768 25.6768 27.5504 27.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.5258 0.5784 ( 2511 PWs) bands (ev): -51.8539 -51.8539 -24.6163 -24.6163 -21.5793 -21.5793 -21.4066 -21.4066 10.8281 10.8281 11.9768 11.9768 13.5747 13.5747 16.1320 16.1320 16.2645 16.2645 17.1407 17.1407 17.8320 17.8320 19.7870 19.7870 22.9781 22.9781 25.1412 25.1412 29.3364 29.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.5258 0.7386 ( 2504 PWs) bands (ev): -51.8571 -51.8571 -24.6067 -24.6067 -21.5718 -21.5718 -21.3864 -21.3864 10.3864 10.3864 11.5061 11.5061 14.0673 14.0673 16.2444 16.2444 16.8548 16.8548 17.2896 17.2896 17.5464 17.5464 20.1133 20.1133 22.2880 22.2880 25.7631 25.7631 29.3311 29.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5258 0.8987 ( 2507 PWs) bands (ev): -51.8581 -51.8581 -24.6037 -24.6037 -21.5690 -21.5690 -21.3804 -21.3804 10.2346 10.2346 11.3759 11.3759 14.2289 14.2289 16.2785 16.2785 17.0319 17.0319 17.1712 17.1712 17.6395 17.6395 20.7365 20.7365 21.4089 21.4089 27.1202 27.1202 27.9278 27.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5258-0.7030 ( 2507 PWs) bands (ev): -51.8566 -51.8566 -24.6084 -24.6084 -21.5732 -21.5732 -21.3898 -21.3898 10.4669 10.4669 11.5828 11.5828 13.9795 13.9795 16.2234 16.2234 16.7530 16.7530 17.3149 17.3149 17.5371 17.5371 19.9830 19.9830 22.5403 22.5403 25.4658 25.4658 29.6233 29.6233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4127 0.4127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5258-0.5428 ( 2514 PWs) bands (ev): -51.8530 -51.8530 -24.6191 -24.6191 -21.5810 -21.5810 -21.4126 -21.4126 10.9455 10.9455 12.0992 12.0992 13.4583 13.4583 16.0777 16.0777 16.1525 16.1525 17.0624 17.0624 17.9630 17.9630 19.7793 19.7793 22.9617 22.9617 25.2452 25.2452 28.9419 28.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.5258-0.3826 ( 2518 PWs) bands (ev): -51.8485 -51.8485 -24.6320 -24.6320 -21.5864 -21.5864 -21.4444 -21.4444 11.5234 11.5234 12.0010 12.0010 13.5431 13.5431 15.5780 15.5780 16.2607 16.2607 16.7107 16.7107 18.6628 18.6628 19.7787 19.7787 22.7886 22.7886 25.6961 25.6961 27.2265 27.2265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.5258-0.2225 ( 2512 PWs) bands (ev): -51.8447 -51.8447 -24.6429 -24.6429 -21.5850 -21.5850 -21.4774 -21.4774 11.2762 11.2762 12.1590 12.1590 13.8367 13.8367 15.5651 15.5651 16.1791 16.1791 17.0712 17.0712 19.3776 19.3776 19.9412 19.9412 22.7544 22.7544 24.9465 24.9465 26.2084 26.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9380 0.9380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5258-0.0623 ( 2506 PWs) bands (ev): -51.8426 -51.8426 -24.6486 -24.6486 -21.5794 -21.5794 -21.4999 -21.4999 10.8440 10.8440 12.6557 12.6557 13.7223 13.7223 15.7251 15.7251 15.9496 15.9496 17.5934 17.5934 19.6154 19.6154 21.0494 21.0494 22.5353 22.5353 24.1309 24.1309 24.9998 24.9998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069 0.1958 ( 2512 PWs) bands (ev): -51.8465 -51.8465 -24.6370 -24.6370 -21.5831 -21.5831 -21.4623 -21.4623 10.6066 10.6066 12.4155 12.4155 14.0731 14.0731 15.2474 15.2474 16.1716 16.1716 16.9029 16.9029 19.7146 19.7146 20.5044 20.5044 23.6241 23.6241 24.3985 24.3985 26.5732 26.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069 0.3559 ( 2524 PWs) bands (ev): -51.8488 -51.8488 -24.6310 -24.6310 -21.5906 -21.5906 -21.4360 -21.4360 11.2275 11.2275 11.7838 11.7838 13.9631 13.9631 15.2964 15.2964 16.2973 16.2973 16.7882 16.7882 18.8503 18.8503 19.9494 19.9494 23.6694 23.6694 25.2619 25.2619 27.6191 27.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8926 0.8926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069 0.5161 ( 2515 PWs) bands (ev): -51.8517 -51.8517 -24.6229 -24.6229 -21.5878 -21.5878 -21.4154 -21.4154 10.8833 10.8833 12.2373 12.2373 13.4212 13.4212 15.8474 15.8474 16.2346 16.2346 17.0487 17.0487 17.9537 17.9537 19.8725 19.8725 23.9743 23.9743 24.7867 24.7867 28.9813 28.9813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069 0.6763 ( 2514 PWs) bands (ev): -51.8541 -51.8541 -24.6153 -24.6153 -21.5778 -21.5778 -21.4050 -21.4050 10.3391 10.3391 12.2838 12.2838 13.7446 13.7446 16.2107 16.2107 16.3325 16.3325 17.0860 17.0860 17.6247 17.6247 20.0480 20.0480 23.2351 23.2351 25.0697 25.0697 29.4913 29.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069 0.8364 ( 2507 PWs) bands (ev): -51.8554 -51.8554 -24.6111 -24.6111 -21.5700 -21.5700 -21.4023 -21.4023 10.0510 10.0510 12.1194 12.1194 14.2702 14.2702 16.1915 16.1915 16.4655 16.4655 16.7780 16.7780 17.8122 17.8122 20.7012 20.7012 21.9084 21.9084 26.8136 26.8136 28.0550 28.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069 0.9966 ( 2510 PWs) bands (ev): -51.8550 -51.8550 -24.6124 -24.6124 -21.5725 -21.5725 -21.4029 -21.4029 10.1367 10.1367 12.1706 12.1706 14.0908 14.0908 16.2301 16.2301 16.4121 16.4121 16.8907 16.8907 17.7329 17.7329 20.3875 20.3875 22.4228 22.4228 25.9423 25.9423 28.9739 28.9739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069-0.6051 ( 2520 PWs) bands (ev): -51.8531 -51.8531 -24.6184 -24.6184 -21.5826 -21.5826 -21.4085 -21.4085 10.5608 10.5608 12.3599 12.3599 13.4829 13.4829 16.0834 16.0834 16.2912 16.2912 17.1521 17.1521 17.6633 17.6633 19.9030 19.9030 23.8660 23.8660 24.5903 24.5903 29.4261 29.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069-0.4449 ( 2514 PWs) bands (ev): -51.8504 -51.8504 -24.6266 -24.6266 -21.5903 -21.5903 -21.4233 -21.4233 11.1430 11.1430 11.9527 11.9527 13.6226 13.6226 15.6036 15.6036 16.2387 16.2387 16.9156 16.9156 18.3060 18.3060 19.9041 19.9041 23.7881 23.7881 25.1741 25.1741 28.3729 28.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069-0.2847 ( 2518 PWs) bands (ev): -51.8477 -51.8477 -24.6340 -24.6340 -21.5884 -21.5884 -21.4475 -21.4475 10.9562 10.9562 12.0215 12.0215 14.1410 14.1410 15.1558 15.1558 16.2856 16.2856 16.8010 16.8010 19.3216 19.3216 20.0374 20.0374 23.6400 23.6400 24.9673 24.9673 27.1452 27.1452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069-0.1246 ( 2515 PWs) bands (ev): -51.8459 -51.8459 -24.6386 -24.6386 -21.5782 -21.5782 -21.4727 -21.4727 10.4012 10.4012 12.7351 12.7351 13.8696 13.8696 15.4266 15.4266 16.0769 16.0769 16.9366 16.9366 19.8625 19.8625 21.1492 21.1492 23.5735 23.5735 24.0163 24.0163 25.9833 25.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4069 0.0356 ( 2510 PWs) bands (ev): -51.8455 -51.8455 -24.6396 -24.6396 -21.5738 -21.5738 -21.4806 -21.4806 10.2675 10.2675 13.0725 13.0725 13.5965 13.5965 15.5875 15.5875 16.0100 16.0100 16.9185 16.9185 19.9734 19.9734 21.8549 21.8549 23.3643 23.3643 23.8877 23.8877 25.2835 25.2835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5879 0.5879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880 0.2936 ( 2516 PWs) bands (ev): -51.8497 -51.8497 -24.6279 -24.6279 -21.5880 -21.5880 -21.4297 -21.4297 10.3805 10.3805 12.2110 12.2110 14.5430 14.5430 15.0376 15.0376 16.2344 16.2344 16.7453 16.7453 18.9128 18.9128 20.1846 20.1846 24.7033 24.7033 25.4822 25.4822 26.8182 26.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880 0.4538 ( 2526 PWs) bands (ev): -51.8506 -51.8506 -24.6261 -24.6261 -21.5931 -21.5931 -21.4180 -21.4180 10.8964 10.8964 11.8081 11.8081 14.0287 14.0287 15.6385 15.6385 16.1574 16.1574 16.9531 16.9531 18.0470 18.0470 20.0079 20.0079 24.9466 24.9466 25.2081 25.2081 28.0970 28.0970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1011 0.1011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880 0.6140 ( 2520 PWs) bands (ev): -51.8514 -51.8514 -24.6232 -24.6232 -21.5859 -21.5859 -21.4185 -21.4185 10.5262 10.5262 12.3300 12.3300 13.8361 13.8361 15.7095 15.7095 16.2831 16.2831 16.9553 16.9553 17.9533 17.9533 20.0921 20.0921 23.8952 23.8952 25.1885 25.1885 28.6774 28.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2880 0.7742 ( 2516 PWs) bands (ev): -51.8521 -51.8521 -24.6207 -24.6207 -21.5740 -21.5740 -21.4261 -21.4261 10.1313 10.1313 12.6281 12.6281 14.1419 14.1419 15.7164 15.7164 16.3179 16.3179 16.6405 16.6405 18.1434 18.1434 20.6790 20.6790 22.5219 22.5219 25.9439 25.9439 28.1003 28.1003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880 0.9343 ( 2514 PWs) bands (ev): -51.8522 -51.8522 -24.6203 -24.6203 -21.5716 -21.5716 -21.4279 -21.4279 10.0679 10.0679 12.6511 12.6511 14.2416 14.2416 15.7464 15.7464 16.3330 16.3330 16.5035 16.5035 18.2083 18.2083 20.8447 20.8447 22.2417 22.2417 26.3093 26.3093 27.7216 27.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880 1.0945 ( 2516 PWs) bands (ev): -51.8517 -51.8517 -24.6222 -24.6222 -21.5818 -21.5818 -21.4208 -21.4208 10.3679 10.3679 12.4819 12.4819 13.8978 13.8978 15.7044 15.7044 16.2926 16.2926 16.8903 16.8903 18.0068 18.0068 20.2525 20.2525 23.3917 23.3917 25.3690 25.3690 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880-0.5072 ( 2526 PWs) bands (ev): -51.8509 -51.8509 -24.6252 -24.6252 -21.5919 -21.5919 -21.4168 -21.4168 10.8377 10.8377 11.9314 11.9314 13.9120 13.9120 15.6955 15.6955 16.2093 16.2093 16.9955 16.9955 17.9233 17.9233 19.9919 19.9919 24.8310 24.8310 25.0059 25.0059 28.4861 28.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2681 0.2681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880-0.3470 ( 2518 PWs) bands (ev): -51.8500 -51.8500 -24.6275 -24.6275 -21.5911 -21.5911 -21.4245 -21.4245 10.6067 10.6067 11.9986 11.9986 14.3538 14.3538 15.2869 15.2869 16.1902 16.1902 16.8043 16.8043 18.5898 18.5898 20.0794 20.0794 24.8721 24.8721 25.4949 25.4949 27.1810 27.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880-0.1869 ( 2516 PWs) bands (ev): -51.8493 -51.8493 -24.6284 -24.6284 -21.5791 -21.5791 -21.4419 -21.4419 9.9791 9.9791 12.6942 12.6942 14.4956 14.4956 14.9649 14.9649 16.2412 16.2412 16.6529 16.6529 19.3928 19.3928 20.7989 20.7989 23.9719 23.9719 25.4652 25.4652 26.3457 26.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880-0.0267 ( 2515 PWs) bands (ev): -51.8490 -51.8490 -24.6286 -24.6286 -21.5684 -21.5684 -21.4551 -21.4551 9.6809 9.6809 13.4399 13.4399 13.7382 13.7382 15.4531 15.4531 16.2154 16.2154 16.3722 16.3722 19.7643 19.7643 22.0642 22.0642 22.9541 22.9541 25.4828 25.4828 25.8605 25.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2880 0.1335 ( 2511 PWs) bands (ev): -51.8492 -51.8492 -24.6285 -24.6285 -21.5744 -21.5744 -21.4478 -21.4478 9.8327 9.8327 12.9460 12.9460 14.2364 14.2364 15.1652 15.1652 16.2191 16.2191 16.5743 16.5743 19.5535 19.5535 21.2695 21.2695 23.5571 23.5571 25.4669 25.4669 26.1672 26.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.9782 ev ! total energy = -198.15469910 Ry Harris-Foulkes estimate = -198.15469910 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -63.91922919 Ry hartree contribution = 46.90589024 Ry xc contribution = -26.45247489 Ry ewald contribution = -154.68879726 Ry smearing contrib. (-TS) = -0.00008800 Ry convergence has been achieved in 8 iterations Writing output data file Al2Ru.save init_run : 8.58s CPU 8.83s WALL ( 1 calls) electrons : 209.77s CPU 214.03s WALL ( 1 calls) Called by init_run: wfcinit : 8.48s CPU 8.63s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 177.55s CPU 181.45s WALL ( 8 calls) sum_band : 31.89s CPU 32.22s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.30s CPU 0.30s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.41s WALL ( 7242 calls) cegterg : 170.24s CPU 172.85s WALL ( 3408 calls) Called by sum_band: sum_band:bec : 6.85s CPU 6.80s WALL ( 3408 calls) addusdens : 0.06s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 133.83s CPU 136.02s WALL ( 12364 calls) s_psi : 3.16s CPU 3.27s WALL ( 12364 calls) g_psi : 0.14s CPU 0.16s WALL ( 8530 calls) cdiaghg : 32.42s CPU 32.91s WALL ( 11938 calls) cegterg:over : 2.86s CPU 2.79s WALL ( 8530 calls) cegterg:upda : 1.88s CPU 1.93s WALL ( 8530 calls) cegterg:last : 0.93s CPU 0.90s WALL ( 3408 calls) cdiaghg:chol : 1.84s CPU 1.80s WALL ( 11938 calls) cdiaghg:inve : 0.58s CPU 0.63s WALL ( 11938 calls) cdiaghg:para : 2.08s CPU 2.08s WALL ( 23876 calls) Called by h_psi: h_psi:vloc : 124.12s CPU 126.07s WALL ( 12364 calls) h_psi:vnl : 9.65s CPU 9.84s WALL ( 12364 calls) add_vuspsi : 5.32s CPU 5.44s WALL ( 12364 calls) General routines calbec : 5.57s CPU 5.73s WALL ( 15772 calls) fft : 0.02s CPU 0.04s WALL ( 167 calls) fftw : 139.84s CPU 142.10s WALL ( 1335216 calls) Parallel routines fft_scatter : 45.72s CPU 46.85s WALL ( 1335383 calls) PWSCF : 3m47.98s CPU 4m 0.50s WALL This run was terminated on: 18:34: 2 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=