Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:48:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 21 7 694 294 65 Max 39 22 8 696 308 68 Sum 1379 777 287 25017 10773 2423 bravais-lattice index = 14 lattice parameter (alat) = 7.4019 a.u. unit-cell volume = 258.0213 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 7.401934 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.583568 celldm(5)= -0.583568 celldm(6)= 0.167136 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.167136 0.985934 0.000000 ) a(3) = ( -0.583568 -0.492967 0.645316 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.169520 0.774815 ) b(2) = ( 0.000000 1.014267 0.774815 ) b(3) = ( 0.000000 0.000000 1.549629 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) N 5.00 14.00670 N( 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= 291 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1549629), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.3099259), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.4648888), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.6198518), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.7748147), wk = 0.0015625 k( 7) = ( 0.0000000 0.1267833 0.0968518), wk = 0.0031250 k( 8) = ( 0.0000000 0.1267833 0.2518148), wk = 0.0031250 k( 9) = ( 0.0000000 0.1267833 0.4067777), wk = 0.0031250 k( 10) = ( 0.0000000 0.1267833 0.5617407), wk = 0.0031250 k( 11) = ( 0.0000000 0.1267833 0.7167036), wk = 0.0031250 k( 12) = ( 0.0000000 0.1267833 -0.6779629), wk = 0.0031250 k( 13) = ( 0.0000000 0.1267833 -0.5229999), wk = 0.0031250 k( 14) = ( 0.0000000 0.1267833 -0.3680370), wk = 0.0031250 k( 15) = ( 0.0000000 0.1267833 -0.2130741), wk = 0.0031250 k( 16) = ( 0.0000000 0.1267833 -0.0581111), wk = 0.0031250 k( 17) = ( 0.0000000 0.2535667 0.1937037), wk = 0.0031250 k( 18) = ( 0.0000000 0.2535667 0.3486666), wk = 0.0031250 k( 19) = ( 0.0000000 0.2535667 0.5036296), wk = 0.0031250 k( 20) = ( 0.0000000 0.2535667 0.6585925), wk = 0.0031250 k( 21) = ( 0.0000000 0.2535667 0.8135555), wk = 0.0031250 k( 22) = ( 0.0000000 0.2535667 -0.5811111), wk = 0.0031250 k( 23) = ( 0.0000000 0.2535667 -0.4261481), wk = 0.0031250 k( 24) = ( 0.0000000 0.2535667 -0.2711852), wk = 0.0031250 k( 25) = ( 0.0000000 0.2535667 -0.1162222), wk = 0.0031250 k( 26) = ( 0.0000000 0.2535667 0.0387407), wk = 0.0031250 k( 27) = ( 0.0000000 0.3803500 0.2905555), wk = 0.0031250 k( 28) = ( 0.0000000 0.3803500 0.4455185), wk = 0.0031250 k( 29) = ( 0.0000000 0.3803500 0.6004814), wk = 0.0031250 k( 30) = ( 0.0000000 0.3803500 0.7554444), wk = 0.0031250 k( 31) = ( 0.0000000 0.3803500 0.9104073), wk = 0.0031250 k( 32) = ( 0.0000000 0.3803500 -0.4842592), wk = 0.0031250 k( 33) = ( 0.0000000 0.3803500 -0.3292963), wk = 0.0031250 k( 34) = ( 0.0000000 0.3803500 -0.1743333), wk = 0.0031250 k( 35) = ( 0.0000000 0.3803500 -0.0193704), wk = 0.0031250 k( 36) = ( 0.0000000 0.3803500 0.1355926), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5071334 -0.3874074), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5071334 -0.2324444), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5071334 -0.0774815), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0211900 0.0968518), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0211900 0.2518148), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0211900 0.4067777), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0211900 0.5617407), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0211900 0.7167036), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0211900 -0.6779629), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0211900 -0.5229999), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0211900 -0.3680370), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0211900 -0.2130741), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0211900 -0.0581111), wk = 0.0031250 k( 50) = ( 0.1250000 0.1055933 0.1937037), wk = 0.0031250 k( 51) = ( 0.1250000 0.1055933 0.3486666), wk = 0.0031250 k( 52) = ( 0.1250000 0.1055933 0.5036296), wk = 0.0031250 k( 53) = ( 0.1250000 0.1055933 0.6585925), wk = 0.0031250 k( 54) = ( 0.1250000 0.1055933 0.8135555), wk = 0.0031250 k( 55) = ( 0.1250000 0.1055933 -0.5811111), wk = 0.0031250 k( 56) = ( 0.1250000 0.1055933 -0.4261481), wk = 0.0031250 k( 57) = ( 0.1250000 0.1055933 -0.2711852), wk = 0.0031250 k( 58) = ( 0.1250000 0.1055933 -0.1162222), wk = 0.0031250 k( 59) = ( 0.1250000 0.1055933 0.0387407), wk = 0.0031250 k( 60) = ( 0.1250000 0.2323767 0.2905555), wk = 0.0031250 k( 61) = ( 0.1250000 0.2323767 0.4455185), wk = 0.0031250 k( 62) = ( 0.1250000 0.2323767 0.6004814), wk = 0.0031250 k( 63) = ( 0.1250000 0.2323767 0.7554444), wk = 0.0031250 k( 64) = ( 0.1250000 0.2323767 0.9104073), wk = 0.0031250 k( 65) = ( 0.1250000 0.2323767 -0.4842592), wk = 0.0031250 k( 66) = ( 0.1250000 0.2323767 -0.3292963), wk = 0.0031250 k( 67) = ( 0.1250000 0.2323767 -0.1743333), wk = 0.0031250 k( 68) = ( 0.1250000 0.2323767 -0.0193704), wk = 0.0031250 k( 69) = ( 0.1250000 0.2323767 0.1355926), wk = 0.0031250 k( 70) = ( 0.1250000 0.3591600 0.3874074), wk = 0.0062500 k( 71) = ( 0.1250000 0.3591600 0.5423703), wk = 0.0062500 k( 72) = ( 0.1250000 0.3591600 0.6973333), wk = 0.0062500 k( 73) = ( 0.1250000 0.3591600 -0.2324444), wk = 0.0062500 k( 74) = ( 0.1250000 0.3591600 -0.0774815), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5283234 -0.2905555), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5283234 -0.1355926), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5283234 0.0193704), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5283234 0.1743333), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5283234 0.3292963), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5283234 -1.0653703), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5283234 -0.9104073), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5283234 -0.7554444), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5283234 -0.6004814), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5283234 -0.4455185), wk = 0.0031250 k( 85) = ( 0.1250000 -0.4015401 -0.1937037), wk = 0.0031250 k( 86) = ( 0.1250000 -0.4015401 -0.0387407), wk = 0.0031250 k( 87) = ( 0.1250000 -0.4015401 0.1162222), wk = 0.0031250 k( 88) = ( 0.1250000 -0.4015401 0.2711852), wk = 0.0031250 k( 89) = ( 0.1250000 -0.4015401 0.4261481), wk = 0.0031250 k( 90) = ( 0.1250000 -0.4015401 -0.9685184), wk = 0.0031250 k( 91) = ( 0.1250000 -0.4015401 -0.8135555), wk = 0.0031250 k( 92) = ( 0.1250000 -0.4015401 -0.6585925), wk = 0.0031250 k( 93) = ( 0.1250000 -0.4015401 -0.5036296), wk = 0.0031250 k( 94) = ( 0.1250000 -0.4015401 -0.3486666), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2747567 -0.0968518), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2747567 0.0581111), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2747567 0.2130741), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2747567 0.3680370), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2747567 0.5229999), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2747567 -0.8716666), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2747567 -0.7167036), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2747567 -0.5617407), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2747567 -0.4067777), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2747567 -0.2518148), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1479734 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1479734 0.1549629), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1479734 0.3099259), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1479734 0.4648888), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1479734 0.6198518), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1479734 -0.7748147), wk = 0.0031250 k( 111) = ( 0.2500000 -0.0423800 0.1937037), wk = 0.0031250 k( 112) = ( 0.2500000 -0.0423800 0.3486666), wk = 0.0031250 k( 113) = ( 0.2500000 -0.0423800 0.5036296), wk = 0.0031250 k( 114) = ( 0.2500000 -0.0423800 0.6585925), wk = 0.0031250 k( 115) = ( 0.2500000 -0.0423800 0.8135555), wk = 0.0031250 k( 116) = ( 0.2500000 -0.0423800 -0.5811111), wk = 0.0031250 k( 117) = ( 0.2500000 -0.0423800 -0.4261481), wk = 0.0031250 k( 118) = ( 0.2500000 -0.0423800 -0.2711852), wk = 0.0031250 k( 119) = ( 0.2500000 -0.0423800 -0.1162222), wk = 0.0031250 k( 120) = ( 0.2500000 -0.0423800 0.0387407), wk = 0.0031250 k( 121) = ( 0.2500000 0.0844033 0.2905555), wk = 0.0031250 k( 122) = ( 0.2500000 0.0844033 0.4455185), wk = 0.0031250 k( 123) = ( 0.2500000 0.0844033 0.6004814), wk = 0.0031250 k( 124) = ( 0.2500000 0.0844033 0.7554444), wk = 0.0031250 k( 125) = ( 0.2500000 0.0844033 0.9104073), wk = 0.0031250 k( 126) = ( 0.2500000 0.0844033 -0.4842592), wk = 0.0031250 k( 127) = ( 0.2500000 0.0844033 -0.3292963), wk = 0.0031250 k( 128) = ( 0.2500000 0.0844033 -0.1743333), wk = 0.0031250 k( 129) = ( 0.2500000 0.0844033 -0.0193704), wk = 0.0031250 k( 130) = ( 0.2500000 0.0844033 0.1355926), wk = 0.0031250 k( 131) = ( 0.2500000 0.2111867 0.3874074), wk = 0.0062500 k( 132) = ( 0.2500000 0.2111867 0.5423703), wk = 0.0062500 k( 133) = ( 0.2500000 0.2111867 0.6973333), wk = 0.0062500 k( 134) = ( 0.2500000 0.2111867 -0.2324444), wk = 0.0062500 k( 135) = ( 0.2500000 0.2111867 -0.0774815), wk = 0.0062500 k( 136) = ( 0.2500000 0.3379700 0.4842592), wk = 0.0031250 k( 137) = ( 0.2500000 0.3379700 0.6392222), wk = 0.0031250 k( 138) = ( 0.2500000 0.3379700 0.7941851), wk = 0.0031250 k( 139) = ( 0.2500000 0.3379700 0.9491481), wk = 0.0031250 k( 140) = ( 0.2500000 0.3379700 1.1041110), wk = 0.0031250 k( 141) = ( 0.2500000 0.3379700 -0.2905555), wk = 0.0031250 k( 142) = ( 0.2500000 0.3379700 -0.1355926), wk = 0.0031250 k( 143) = ( 0.2500000 0.3379700 0.0193704), wk = 0.0031250 k( 144) = ( 0.2500000 0.3379700 0.1743333), wk = 0.0031250 k( 145) = ( 0.2500000 0.3379700 0.3292963), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5495134 -0.1937037), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5495134 -0.0387407), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5495134 0.1162222), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5495134 0.2711852), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5495134 0.4261481), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5495134 -0.9685184), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5495134 -0.8135555), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5495134 -0.6585925), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5495134 -0.5036296), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5495134 -0.3486666), wk = 0.0031250 k( 156) = ( 0.2500000 -0.4227301 -0.0968518), wk = 0.0031250 k( 157) = ( 0.2500000 -0.4227301 0.0581111), wk = 0.0031250 k( 158) = ( 0.2500000 -0.4227301 0.2130741), wk = 0.0031250 k( 159) = ( 0.2500000 -0.4227301 0.3680370), wk = 0.0031250 k( 160) = ( 0.2500000 -0.4227301 0.5229999), wk = 0.0031250 k( 161) = ( 0.2500000 -0.4227301 -0.8716666), wk = 0.0031250 k( 162) = ( 0.2500000 -0.4227301 -0.7167036), wk = 0.0031250 k( 163) = ( 0.2500000 -0.4227301 -0.5617407), wk = 0.0031250 k( 164) = ( 0.2500000 -0.4227301 -0.4067777), wk = 0.0031250 k( 165) = ( 0.2500000 -0.4227301 -0.2518148), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2959467 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2959467 0.1549629), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2959467 0.3099259), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2959467 0.4648888), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2959467 0.6198518), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2959467 -0.7748147), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1691634 0.0968518), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1691634 0.2518148), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1691634 0.4067777), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1691634 0.5617407), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1691634 0.7167036), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1691634 -0.6779629), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1691634 -0.5229999), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1691634 -0.3680370), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1691634 -0.2130741), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1691634 -0.0581111), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0635701 0.2905555), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0635701 0.4455185), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0635701 0.6004814), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0635701 0.7554444), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0635701 0.9104073), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0635701 -0.4842592), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0635701 -0.3292963), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0635701 -0.1743333), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0635701 -0.0193704), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0635701 0.1355926), wk = 0.0031250 k( 192) = ( 0.3750000 0.0632133 0.3874074), wk = 0.0062500 k( 193) = ( 0.3750000 0.0632133 0.5423703), wk = 0.0062500 k( 194) = ( 0.3750000 0.0632133 0.6973333), wk = 0.0062500 k( 195) = ( 0.3750000 0.0632133 -0.2324444), wk = 0.0062500 k( 196) = ( 0.3750000 0.0632133 -0.0774815), wk = 0.0062500 k( 197) = ( 0.3750000 0.1899966 0.4842592), wk = 0.0031250 k( 198) = ( 0.3750000 0.1899966 0.6392222), wk = 0.0031250 k( 199) = ( 0.3750000 0.1899966 0.7941851), wk = 0.0031250 k( 200) = ( 0.3750000 0.1899966 0.9491481), wk = 0.0031250 k( 201) = ( 0.3750000 0.1899966 1.1041110), wk = 0.0031250 k( 202) = ( 0.3750000 0.1899966 -0.2905555), wk = 0.0031250 k( 203) = ( 0.3750000 0.1899966 -0.1355926), wk = 0.0031250 k( 204) = ( 0.3750000 0.1899966 0.0193704), wk = 0.0031250 k( 205) = ( 0.3750000 0.1899966 0.1743333), wk = 0.0031250 k( 206) = ( 0.3750000 0.1899966 0.3292963), wk = 0.0031250 k( 207) = ( 0.3750000 0.3167800 0.5811111), wk = 0.0031250 k( 208) = ( 0.3750000 0.3167800 0.7360740), wk = 0.0031250 k( 209) = ( 0.3750000 0.3167800 0.8910369), wk = 0.0031250 k( 210) = ( 0.3750000 0.3167800 1.0459999), wk = 0.0031250 k( 211) = ( 0.3750000 0.3167800 1.2009628), wk = 0.0031250 k( 212) = ( 0.3750000 0.3167800 -0.1937037), wk = 0.0031250 k( 213) = ( 0.3750000 0.3167800 -0.0387407), wk = 0.0031250 k( 214) = ( 0.3750000 0.3167800 0.1162222), wk = 0.0031250 k( 215) = ( 0.3750000 0.3167800 0.2711852), wk = 0.0031250 k( 216) = ( 0.3750000 0.3167800 0.4261481), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5707034 -0.0968518), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5707034 0.0581111), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5707034 0.2130741), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5707034 0.3680370), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5707034 0.5229999), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5707034 -0.8716666), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5707034 -0.7167036), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5707034 -0.5617407), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5707034 -0.4067777), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5707034 -0.2518148), wk = 0.0031250 k( 227) = ( 0.3750000 -0.4439201 0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.4439201 0.1549629), wk = 0.0062500 k( 229) = ( 0.3750000 -0.4439201 0.3099259), wk = 0.0062500 k( 230) = ( 0.3750000 -0.4439201 0.4648888), wk = 0.0062500 k( 231) = ( 0.3750000 -0.4439201 0.6198518), wk = 0.0062500 k( 232) = ( 0.3750000 -0.4439201 -0.7748147), wk = 0.0031250 k( 233) = ( 0.3750000 -0.3171368 0.0968518), wk = 0.0031250 k( 234) = ( 0.3750000 -0.3171368 0.2518148), wk = 0.0031250 k( 235) = ( 0.3750000 -0.3171368 0.4067777), wk = 0.0031250 k( 236) = ( 0.3750000 -0.3171368 0.5617407), wk = 0.0031250 k( 237) = ( 0.3750000 -0.3171368 0.7167036), wk = 0.0031250 k( 238) = ( 0.3750000 -0.3171368 -0.6779629), wk = 0.0031250 k( 239) = ( 0.3750000 -0.3171368 -0.5229999), wk = 0.0031250 k( 240) = ( 0.3750000 -0.3171368 -0.3680370), wk = 0.0031250 k( 241) = ( 0.3750000 -0.3171368 -0.2130741), wk = 0.0031250 k( 242) = ( 0.3750000 -0.3171368 -0.0581111), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1903534 0.1937037), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1903534 0.3486666), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1903534 0.5036296), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1903534 0.6585925), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1903534 0.8135555), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1903534 -0.5811111), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1903534 -0.4261481), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1903534 -0.2711852), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1903534 -0.1162222), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1903534 0.0387407), wk = 0.0031250 k( 253) = ( -0.5000000 0.0847601 -0.3874074), wk = 0.0031250 k( 254) = ( -0.5000000 0.0847601 -0.2324444), wk = 0.0062500 k( 255) = ( -0.5000000 0.0847601 -0.0774815), wk = 0.0062500 k( 256) = ( -0.5000000 0.2115434 -0.2905555), wk = 0.0031250 k( 257) = ( -0.5000000 0.2115434 -0.1355926), wk = 0.0031250 k( 258) = ( -0.5000000 0.2115434 0.0193704), wk = 0.0031250 k( 259) = ( -0.5000000 0.2115434 0.1743333), wk = 0.0031250 k( 260) = ( -0.5000000 0.2115434 0.3292963), wk = 0.0031250 k( 261) = ( -0.5000000 0.2115434 -1.0653703), wk = 0.0031250 k( 262) = ( -0.5000000 0.2115434 -0.9104073), wk = 0.0031250 k( 263) = ( -0.5000000 0.2115434 -0.7554444), wk = 0.0031250 k( 264) = ( -0.5000000 0.2115434 -0.6004814), wk = 0.0031250 k( 265) = ( -0.5000000 0.2115434 -0.4455185), wk = 0.0031250 k( 266) = ( -0.5000000 0.3383268 -0.1937037), wk = 0.0031250 k( 267) = ( -0.5000000 0.3383268 -0.0387407), wk = 0.0031250 k( 268) = ( -0.5000000 0.3383268 0.1162222), wk = 0.0031250 k( 269) = ( -0.5000000 0.3383268 0.2711852), wk = 0.0031250 k( 270) = ( -0.5000000 0.3383268 0.4261481), wk = 0.0031250 k( 271) = ( -0.5000000 0.3383268 -0.9685184), wk = 0.0031250 k( 272) = ( -0.5000000 0.3383268 -0.8135555), wk = 0.0031250 k( 273) = ( -0.5000000 0.3383268 -0.6585925), wk = 0.0031250 k( 274) = ( -0.5000000 0.3383268 -0.5036296), wk = 0.0031250 k( 275) = ( -0.5000000 0.3383268 -0.3486666), wk = 0.0031250 k( 276) = ( -0.5000000 0.4651101 -0.0968518), wk = 0.0031250 k( 277) = ( -0.5000000 0.4651101 0.0581111), wk = 0.0031250 k( 278) = ( -0.5000000 0.4651101 0.2130741), wk = 0.0031250 k( 279) = ( -0.5000000 0.4651101 0.3680370), wk = 0.0031250 k( 280) = ( -0.5000000 0.4651101 0.5229999), wk = 0.0031250 k( 281) = ( -0.5000000 0.4651101 -0.8716666), wk = 0.0031250 k( 282) = ( -0.5000000 0.4651101 -0.7167036), wk = 0.0031250 k( 283) = ( -0.5000000 0.4651101 -0.5617407), wk = 0.0031250 k( 284) = ( -0.5000000 0.4651101 -0.4067777), wk = 0.0031250 k( 285) = ( -0.5000000 0.4651101 -0.2518148), wk = 0.0031250 k( 286) = ( -0.5000000 -0.4223733 -0.7748147), wk = 0.0015625 k( 287) = ( -0.5000000 -0.4223733 -0.6198518), wk = 0.0031250 k( 288) = ( -0.5000000 -0.4223733 -0.4648888), wk = 0.0031250 k( 289) = ( -0.5000000 -0.4223733 -0.3099259), wk = 0.0031250 k( 290) = ( -0.5000000 -0.4223733 -0.1549629), wk = 0.0031250 k( 291) = ( -0.5000000 -0.4223733 -1.5496295), wk = 0.0015625 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0031250 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0031250 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0031250 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0031250 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0031250 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0031250 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0031250 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0031250 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0031250 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0031250 k( 17) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031250 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0031250 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0031250 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0031250 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0031250 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0031250 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0031250 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0031250 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0031250 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0031250 k( 27) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0031250 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0031250 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0031250 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0031250 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0031250 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0031250 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0031250 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0031250 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0031250 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0000000 0.1000000), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0000000 0.2000000), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0000000 0.3000000), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0000000 0.4000000), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0000000 -0.4000000), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0000000 -0.3000000), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0000000 -0.2000000), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0000000 -0.1000000), wk = 0.0031250 k( 50) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0031250 k( 51) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0031250 k( 52) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0031250 k( 53) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0031250 k( 54) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0031250 k( 55) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0031250 k( 56) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0031250 k( 57) = ( 0.1250000 0.1250000 -0.3000000), wk = 0.0031250 k( 58) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0031250 k( 59) = ( 0.1250000 0.1250000 -0.1000000), wk = 0.0031250 k( 60) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0031250 k( 61) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0031250 k( 62) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0031250 k( 63) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0031250 k( 64) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0031250 k( 65) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0031250 k( 66) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0031250 k( 67) = ( 0.1250000 0.2500000 -0.3000000), wk = 0.0031250 k( 68) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0031250 k( 69) = ( 0.1250000 0.2500000 -0.1000000), wk = 0.0031250 k( 70) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0062500 k( 71) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0062500 k( 72) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 73) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 74) = ( 0.1250000 0.3750000 -0.3000000), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5000000 0.1000000), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5000000 0.3000000), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5000000 -0.3000000), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5000000 -0.1000000), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3750000 0.1000000), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3750000 0.3000000), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3750000 -0.3000000), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3750000 -0.1000000), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2500000 0.1000000), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2500000 0.3000000), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2500000 -0.3000000), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2500000 -0.1000000), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1250000 0.1000000), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1250000 0.3000000), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0031250 k( 111) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0031250 k( 112) = ( 0.2500000 -0.0000000 0.1000000), wk = 0.0031250 k( 113) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0031250 k( 114) = ( 0.2500000 -0.0000000 0.3000000), wk = 0.0031250 k( 115) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0031250 k( 116) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0031250 k( 117) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0031250 k( 118) = ( 0.2500000 -0.0000000 -0.3000000), wk = 0.0031250 k( 119) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0031250 k( 120) = ( 0.2500000 -0.0000000 -0.1000000), wk = 0.0031250 k( 121) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0031250 k( 122) = ( 0.2500000 0.1250000 0.1000000), wk = 0.0031250 k( 123) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0031250 k( 124) = ( 0.2500000 0.1250000 0.3000000), wk = 0.0031250 k( 125) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0031250 k( 126) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0031250 k( 127) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0031250 k( 128) = ( 0.2500000 0.1250000 -0.3000000), wk = 0.0031250 k( 129) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0031250 k( 130) = ( 0.2500000 0.1250000 -0.1000000), wk = 0.0031250 k( 131) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 132) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0062500 k( 133) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 135) = ( 0.2500000 0.2500000 -0.3000000), wk = 0.0062500 k( 136) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0031250 k( 137) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0031250 k( 138) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0031250 k( 139) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0031250 k( 140) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0031250 k( 141) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0031250 k( 142) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0031250 k( 143) = ( 0.2500000 0.3750000 -0.3000000), wk = 0.0031250 k( 144) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0031250 k( 145) = ( 0.2500000 0.3750000 -0.1000000), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5000000 0.1000000), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5000000 0.3000000), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5000000 -0.3000000), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5000000 -0.1000000), wk = 0.0031250 k( 156) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0031250 k( 157) = ( 0.2500000 -0.3750000 0.1000000), wk = 0.0031250 k( 158) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0031250 k( 159) = ( 0.2500000 -0.3750000 0.3000000), wk = 0.0031250 k( 160) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0031250 k( 161) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0031250 k( 162) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0031250 k( 163) = ( 0.2500000 -0.3750000 -0.3000000), wk = 0.0031250 k( 164) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0031250 k( 165) = ( 0.2500000 -0.3750000 -0.1000000), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2500000 0.1000000), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2500000 0.3000000), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1250000 0.1000000), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1250000 0.3000000), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1250000 -0.3000000), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1250000 -0.1000000), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0000000 0.1000000), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0000000 0.3000000), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0000000 -0.4000000), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0000000 -0.3000000), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0000000 -0.2000000), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0000000 -0.1000000), wk = 0.0031250 k( 192) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 193) = ( 0.3750000 0.1250000 0.1000000), wk = 0.0062500 k( 194) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 195) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 196) = ( 0.3750000 0.1250000 -0.3000000), wk = 0.0062500 k( 197) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0031250 k( 198) = ( 0.3750000 0.2500000 0.1000000), wk = 0.0031250 k( 199) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0031250 k( 200) = ( 0.3750000 0.2500000 0.3000000), wk = 0.0031250 k( 201) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0031250 k( 202) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0031250 k( 203) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0031250 k( 204) = ( 0.3750000 0.2500000 -0.3000000), wk = 0.0031250 k( 205) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0031250 k( 206) = ( 0.3750000 0.2500000 -0.1000000), wk = 0.0031250 k( 207) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0031250 k( 208) = ( 0.3750000 0.3750000 0.1000000), wk = 0.0031250 k( 209) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0031250 k( 210) = ( 0.3750000 0.3750000 0.3000000), wk = 0.0031250 k( 211) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0031250 k( 212) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0031250 k( 213) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0031250 k( 214) = ( 0.3750000 0.3750000 -0.3000000), wk = 0.0031250 k( 215) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0031250 k( 216) = ( 0.3750000 0.3750000 -0.1000000), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5000000 0.1000000), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5000000 0.3000000), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5000000 -0.3000000), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5000000 -0.1000000), wk = 0.0031250 k( 227) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.3750000 0.1000000), wk = 0.0062500 k( 229) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 230) = ( 0.3750000 -0.3750000 0.3000000), wk = 0.0062500 k( 231) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 232) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0031250 k( 233) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0031250 k( 234) = ( 0.3750000 -0.2500000 0.1000000), wk = 0.0031250 k( 235) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0031250 k( 236) = ( 0.3750000 -0.2500000 0.3000000), wk = 0.0031250 k( 237) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0031250 k( 238) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0031250 k( 239) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0031250 k( 240) = ( 0.3750000 -0.2500000 -0.3000000), wk = 0.0031250 k( 241) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0031250 k( 242) = ( 0.3750000 -0.2500000 -0.1000000), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1250000 0.1000000), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1250000 0.3000000), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1250000 -0.3000000), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1250000 -0.1000000), wk = 0.0031250 k( 253) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0031250 k( 254) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0062500 k( 255) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0062500 k( 256) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0031250 k( 257) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0031250 k( 258) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0031250 k( 259) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0031250 k( 260) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0031250 k( 261) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0031250 k( 262) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0031250 k( 263) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0031250 k( 264) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0031250 k( 265) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0031250 k( 266) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0031250 k( 267) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0031250 k( 268) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0031250 k( 269) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0031250 k( 270) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0031250 k( 271) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0031250 k( 272) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0031250 k( 273) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0031250 k( 274) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0031250 k( 275) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0031250 k( 276) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0031250 k( 277) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0031250 k( 278) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0031250 k( 279) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0031250 k( 280) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0031250 k( 281) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0031250 k( 282) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0031250 k( 283) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0031250 k( 284) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0031250 k( 285) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0031250 k( 286) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0015625 k( 287) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0031250 k( 288) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0031250 k( 289) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0031250 k( 290) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0031250 k( 291) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0015625 Dense grid: 25017 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 10773 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 82, 28) NL pseudopotentials 0.04 Mb ( 41, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 696) G-vector shells 0.00 Mb ( 318) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 82, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 19.99513, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 27.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 17.6 secs total energy = -115.97330910 Ry Harris-Foulkes estimate = -116.16548642 Ry estimated scf accuracy < 0.27884227 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 5.6 total cpu time spent up to now is 30.5 secs total energy = -116.02759936 Ry Harris-Foulkes estimate = -116.16288990 Ry estimated scf accuracy < 0.26941202 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.8 total cpu time spent up to now is 39.8 secs total energy = -116.09119874 Ry Harris-Foulkes estimate = -116.09201524 Ry estimated scf accuracy < 0.00319033 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.60E-05, avg # of iterations = 6.8 total cpu time spent up to now is 55.4 secs total energy = -116.09364499 Ry Harris-Foulkes estimate = -116.09385004 Ry estimated scf accuracy < 0.00052569 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 4.8 total cpu time spent up to now is 67.1 secs total energy = -116.09380108 Ry Harris-Foulkes estimate = -116.09382035 Ry estimated scf accuracy < 0.00004266 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 3.6 total cpu time spent up to now is 76.5 secs total energy = -116.09380892 Ry Harris-Foulkes estimate = -116.09380962 Ry estimated scf accuracy < 0.00000118 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-09, avg # of iterations = 4.4 total cpu time spent up to now is 88.9 secs total energy = -116.09381073 Ry Harris-Foulkes estimate = -116.09381116 Ry estimated scf accuracy < 0.00000095 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 1.5 total cpu time spent up to now is 95.9 secs total energy = -116.09381076 Ry Harris-Foulkes estimate = -116.09381082 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-10, avg # of iterations = 4.6 total cpu time spent up to now is 107.3 secs total energy = -116.09381087 Ry Harris-Foulkes estimate = -116.09381088 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 113.3 secs total energy = -116.09381087 Ry Harris-Foulkes estimate = -116.09381087 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-11, avg # of iterations = 3.8 total cpu time spent up to now is 122.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1325 PWs) bands (ev): -31.0374 -31.0374 -13.0469 -13.0469 -12.2793 -12.2793 -11.9526 -11.9526 -11.7874 -11.7874 0.1390 0.1390 1.7776 1.7776 3.2458 3.2458 3.2628 3.2628 9.0031 9.0031 9.0129 9.0129 11.8676 11.8676 12.5715 12.5715 13.8772 13.8772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1550 ( 1345 PWs) bands (ev): -31.0322 -31.0322 -13.2089 -13.2089 -12.2232 -12.2232 -11.8718 -11.8718 -11.7638 -11.7638 0.0748 0.0748 1.7565 1.7565 3.0901 3.0901 3.2027 3.2027 8.7795 8.7795 9.3377 9.3377 12.2155 12.2155 12.9286 12.9286 14.2401 14.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3099 ( 1342 PWs) bands (ev): -31.0187 -31.0187 -13.3991 -13.3991 -12.2271 -12.2271 -11.8564 -11.8564 -11.6275 -11.6275 -0.0660 -0.0660 1.6754 1.6754 2.9374 2.9374 3.0888 3.0888 8.2475 8.2475 10.1681 10.1681 13.1327 13.1327 13.4947 13.4947 15.0763 15.0763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4649 ( 1348 PWs) bands (ev): -31.0024 -31.0024 -13.3951 -13.3951 -12.2762 -12.2762 -11.8927 -11.8927 -11.6828 -11.6828 -0.1946 -0.1946 1.7022 1.7022 2.9895 2.9895 3.0157 3.0157 7.6874 7.6874 10.9930 10.9930 13.9702 13.9702 14.2828 14.2828 14.6337 14.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6199 ( 1364 PWs) bands (ev): -30.9897 -30.9897 -13.1709 -13.1709 -12.3531 -12.3531 -12.0291 -12.0291 -11.8716 -11.8716 -0.2681 -0.2681 1.9428 1.9428 2.9369 2.9369 3.1407 3.1407 7.2903 7.2903 11.2463 11.2463 14.2463 14.2463 15.0139 15.0139 15.2035 15.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7748 ( 1338 PWs) bands (ev): -30.9848 -30.9848 -12.9238 -12.9238 -12.4986 -12.4986 -12.1859 -12.1859 -11.8985 -11.8985 -0.2897 -0.2897 2.1050 2.1050 2.9225 2.9225 3.1841 3.1841 7.1491 7.1491 11.2211 11.2211 14.2773 14.2773 15.3960 15.3960 15.5371 15.5371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268 0.0969 ( 1348 PWs) bands (ev): -31.0324 -31.0324 -13.1968 -13.1968 -12.2211 -12.2211 -11.8885 -11.8885 -11.7641 -11.7641 -0.1114 -0.1114 2.0042 2.0042 3.1295 3.1295 3.1577 3.1577 9.0787 9.0787 9.2160 9.2160 12.0794 12.0794 12.9420 12.9420 14.1483 14.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268 0.2518 ( 1350 PWs) bands (ev): -31.0223 -31.0223 -13.4014 -13.4014 -12.1976 -12.1976 -11.8493 -11.8493 -11.6342 -11.6342 -0.2077 -0.2077 1.8692 1.8692 2.9495 2.9495 3.0818 3.0818 8.7010 8.7010 9.8390 9.8390 12.8003 12.8003 13.5326 13.5326 14.8982 14.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268 0.4068 ( 1353 PWs) bands (ev): -31.0075 -31.0075 -13.4765 -13.4765 -12.2337 -12.2337 -11.8761 -11.8761 -11.5866 -11.5866 -0.3127 -0.3127 1.7514 1.7514 2.8671 2.8671 3.1026 3.1026 8.1594 8.1594 10.7006 10.7006 13.8442 13.8442 14.0460 14.0460 14.6041 14.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268 0.5617 ( 1358 PWs) bands (ev): -30.9939 -30.9939 -13.3393 -13.3393 -12.2984 -12.2984 -11.9348 -11.9348 -11.7679 -11.7679 -0.3754 -0.3754 1.8884 1.8884 2.8056 2.8056 3.2367 3.2367 7.7131 7.7131 11.0946 11.0946 14.3426 14.3426 14.7368 14.7368 14.8362 14.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268 0.7167 ( 1357 PWs) bands (ev): -30.9864 -30.9864 -13.0839 -13.0839 -12.4217 -12.4217 -12.0900 -12.0900 -11.8728 -11.8728 -0.3978 -0.3978 2.1149 2.1149 2.7649 2.7649 3.3266 3.3266 7.4835 7.4835 11.0508 11.0508 14.4105 14.4105 15.2057 15.2057 15.3321 15.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268-0.6780 ( 1356 PWs) bands (ev): -30.9875 -30.9875 -13.1418 -13.1418 -12.3855 -12.3855 -12.0568 -12.0568 -11.8637 -11.8637 -0.3950 -0.3950 2.0720 2.0720 2.7722 2.7722 3.3134 3.3134 7.5171 7.5171 11.0679 11.0679 14.4168 14.4168 15.1350 15.1350 15.2364 15.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268-0.5230 ( 1359 PWs) bands (ev): -30.9969 -30.9969 -13.3922 -13.3922 -12.2791 -12.2791 -11.9133 -11.9133 -11.7119 -11.7119 -0.3642 -0.3642 1.8319 1.8319 2.8194 2.8194 3.2022 3.2022 7.8075 7.8075 11.0601 11.0601 14.2683 14.2683 14.6219 14.6219 14.6533 14.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268-0.3680 ( 1353 PWs) bands (ev): -31.0113 -31.0113 -13.4772 -13.4772 -12.2216 -12.2216 -11.8672 -11.8672 -11.5748 -11.5748 -0.2895 -0.2895 1.7610 1.7610 2.8841 2.8841 3.0812 3.0812 8.2928 8.2928 10.5032 10.5032 13.5857 13.5857 13.9183 13.9183 14.7091 14.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268-0.2131 ( 1350 PWs) bands (ev): -31.0255 -31.0255 -13.3550 -13.3550 -12.1960 -12.1960 -11.8488 -11.8488 -11.6749 -11.6749 -0.1796 -0.1796 1.9132 1.9132 2.9862 2.9862 3.0981 3.0981 8.8269 8.8269 9.6334 9.6334 12.5725 12.5725 13.3874 13.3874 14.6531 14.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1268-0.0581 ( 1345 PWs) bands (ev): -31.0337 -31.0337 -13.1563 -13.1563 -12.2357 -12.2357 -11.9074 -11.9074 -11.7721 -11.7721 -0.0982 -0.0982 2.0177 2.0177 3.1535 3.1535 3.1855 3.1855 9.0516 9.0516 9.2157 9.2157 11.9922 11.9922 12.8371 12.8371 14.0720 14.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536 0.1937 ( 1355 PWs) bands (ev): -31.0202 -31.0202 -13.4578 -13.4578 -12.1763 -12.1763 -11.8540 -11.8540 -11.5909 -11.5909 -0.5488 -0.5488 2.1780 2.1780 2.8555 2.8555 3.1521 3.1521 9.3299 9.3299 9.7735 9.7735 12.6893 12.6893 13.8601 13.8601 14.8308 14.8308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536 0.3487 ( 1356 PWs) bands (ev): -31.0096 -31.0096 -13.5862 -13.5862 -12.1821 -12.1821 -11.8631 -11.8631 -11.4761 -11.4761 -0.6193 -0.6193 1.9223 1.9223 2.7052 2.7052 3.2405 3.2405 9.0319 9.0319 10.4119 10.4119 13.5499 13.5499 14.2830 14.2830 14.6883 14.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536 0.5036 ( 1360 PWs) bands (ev): -30.9984 -30.9984 -13.5350 -13.5350 -12.2316 -12.2316 -11.8993 -11.8993 -11.5603 -11.5603 -0.6496 -0.6496 1.9123 1.9123 2.6142 2.6142 3.3938 3.3938 8.6310 8.6310 10.8044 10.8044 14.1865 14.1865 14.4939 14.4939 14.8869 14.8869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536 0.6586 ( 1356 PWs) bands (ev): -30.9907 -30.9907 -13.3360 -13.3360 -12.3301 -12.3301 -11.9648 -11.9648 -11.7349 -11.7349 -0.6456 -0.6456 2.1370 2.1370 2.5399 2.5399 3.5274 3.5274 8.3680 8.3680 10.6645 10.6645 14.5780 14.5780 14.7722 14.7722 15.1209 15.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536 0.8136 ( 1351 PWs) bands (ev): -30.9890 -30.9890 -13.2547 -13.2547 -12.3818 -12.3818 -11.9932 -11.9932 -11.7727 -11.7727 -0.6424 -0.6424 2.2329 2.2329 2.5045 2.5045 3.5584 3.5584 8.3126 8.3126 10.5986 10.5986 14.6248 14.6248 14.6764 14.6764 15.3549 15.3549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536-0.5811 ( 1358 PWs) bands (ev): -30.9939 -30.9939 -13.4443 -13.4443 -12.2735 -12.2735 -11.9282 -11.9282 -11.6558 -11.6558 -0.6495 -0.6495 2.0121 2.0121 2.5778 2.5778 3.4695 3.4695 8.4762 8.4762 10.7601 10.7601 14.4284 14.4284 14.7845 14.7845 14.8881 14.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536-0.4261 ( 1358 PWs) bands (ev): -31.0038 -31.0038 -13.5851 -13.5851 -12.2021 -12.2021 -11.8783 -11.8783 -11.4913 -11.4913 -0.6407 -0.6407 1.8766 1.8766 2.6549 2.6549 3.3131 3.3131 8.8220 8.8220 10.6962 10.6962 13.9274 13.9274 14.2973 14.2973 14.7705 14.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536-0.2712 ( 1351 PWs) bands (ev): -31.0153 -31.0153 -13.5398 -13.5398 -12.1723 -12.1723 -11.8540 -11.8540 -11.5168 -11.5168 -0.5865 -0.5865 2.0368 2.0368 2.7703 2.7703 3.1859 3.1859 9.2299 9.2299 10.0477 10.0477 13.1016 13.1016 14.1591 14.1591 14.8822 14.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9462 0.9462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2536-0.1162 ( 1351 PWs) bands (ev): -31.0239 -31.0239 -13.3644 -13.3644 -12.1967 -12.1967 -11.8656 -11.8656 -11.6588 -11.6588 -0.5158 -0.5158 2.2923 2.2923 2.9576 2.9576 3.1320 3.1320 9.2123 9.2123 9.7601 9.7601 12.3803 12.3803 13.5042 13.5042 14.6112 14.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2536 0.0387 ( 1352 PWs) bands (ev): -31.0258 -31.0258 -13.2987 -13.2987 -12.2211 -12.2211 -11.8799 -11.8799 -11.6925 -11.6925 -0.4966 -0.4966 2.3504 2.3504 3.0475 3.0475 3.1083 3.1083 9.0900 9.0900 9.8148 9.8148 12.2157 12.2157 13.2674 13.2674 14.5187 14.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3804 0.2906 ( 1360 PWs) bands (ev): -31.0080 -31.0080 -13.6572 -13.6572 -12.1633 -12.1633 -11.8627 -11.8627 -11.4033 -11.4033 -0.8846 -0.8846 2.0103 2.0103 2.6023 2.6023 3.4213 3.4213 9.7431 9.7431 10.4730 10.4730 13.4401 13.4401 14.1552 14.1552 14.8448 14.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3804 0.4455 ( 1362 PWs) bands (ev): -31.0017 -31.0017 -13.6781 -13.6781 -12.1797 -12.1797 -11.8769 -11.8769 -11.3933 -11.3933 -0.9065 -0.9065 1.9226 1.9226 2.5137 2.5137 3.5145 3.5145 9.6443 9.6443 10.6610 10.6610 13.7877 13.7877 14.2390 14.2390 14.7860 14.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3804 0.6005 ( 1350 PWs) bands (ev): -30.9968 -30.9968 -13.5366 -13.5366 -12.2487 -12.2487 -11.9153 -11.9153 -11.5368 -11.5368 -0.8811 -0.8811 2.0938 2.0938 2.4695 2.4695 3.6361 3.6361 9.4811 9.4811 10.3258 10.3258 14.0149 14.0149 14.7153 14.7153 14.9877 14.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3804 0.7554 ( 1354 PWs) bands (ev): -30.9947 -30.9947 -13.3949 -13.3949 -12.3348 -12.3348 -11.9483 -11.9483 -11.6298 -11.6298 -0.8585 -0.8585 2.2865 2.2865 2.4209 2.4209 3.7037 3.7037 9.4204 9.4204 10.0574 10.0574 13.9783 13.9783 14.5748 14.5748 14.9045 14.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8965 0.8965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3804 0.9104 ( 1352 PWs) bands (ev): -30.9959 -30.9959 -13.4899 -13.4899 -12.2744 -12.2744 -11.9266 -11.9266 -11.5725 -11.5725 -0.8730 -0.8730 2.1541 2.1541 2.4586 2.4586 3.6615 3.6615 9.4554 9.4554 10.2276 10.2276 14.0110 14.0110 14.7752 14.7753 14.9283 14.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3804-0.4843 ( 1355 PWs) bands (ev): -31.0003 -31.0003 -13.6553 -13.6553 -12.1914 -12.1914 -11.8845 -11.8845 -11.4208 -11.4208 -0.9031 -0.9031 1.9456 1.9456 2.5005 2.5005 3.5450 3.5450 9.5978 9.5978 10.6138 10.6138 13.8726 13.8726 14.3288 14.3288 14.8162 14.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3804-0.3293 ( 1360 PWs) bands (ev): -31.0064 -31.0064 -13.6791 -13.6791 -12.1627 -12.1627 -11.8636 -11.8636 -11.3825 -11.3825 -0.8953 -0.8953 1.9637 1.9637 2.5734 2.5734 3.4391 3.4391 9.7487 9.7487 10.5501 10.5501 13.5667 13.5667 14.1170 14.1170 14.7848 14.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3804-0.1743 ( 1356 PWs) bands (ev): -31.0121 -31.0121 -13.5448 -13.5448 -12.1875 -12.1875 -11.8719 -11.8719 -11.5029 -11.5029 -0.8423 -0.8423 2.1849 2.1849 2.7217 2.7217 3.3889 3.3889 9.5226 9.5226 10.3878 10.3878 12.9885 12.9885 14.1472 14.1472 14.6110 14.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3804-0.0194 ( 1359 PWs) bands (ev): -31.0148 -31.0148 -13.4154 -13.4154 -12.2429 -12.2429 -11.8922 -11.8922 -11.5867 -11.5867 -0.8052 -0.8052 2.3123 2.3123 2.8663 2.8663 3.3745 3.3745 9.2502 9.2502 10.4346 10.4346 12.6526 12.6526 13.7209 13.7209 14.5025 14.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3804 0.1356 ( 1358 PWs) bands (ev): -31.0132 -31.0132 -13.5015 -13.5015 -12.2029 -12.2029 -11.8780 -11.8780 -11.5350 -11.5350 -0.8287 -0.8287 2.2349 2.2349 2.7685 2.7685 3.3832 3.3832 9.4245 9.4245 10.3994 10.3994 12.8608 12.8608 14.0291 14.0291 14.5396 14.5396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5071-0.3874 ( 1352 PWs) bands (ev): -31.0029 -31.0029 -13.7298 -13.7298 -12.1607 -12.1607 -11.8675 -11.8675 -11.3310 -11.3310 -1.0076 -1.0076 1.9086 1.9086 2.5029 2.5029 3.5571 3.5571 9.9946 9.9946 10.8475 10.8475 13.5127 13.5127 14.0905 14.0905 14.4498 14.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5071-0.2324 ( 1359 PWs) bands (ev): -31.0032 -31.0032 -13.6463 -13.6463 -12.1879 -12.1879 -11.8819 -11.8819 -11.4160 -11.4160 -0.9800 -0.9800 2.0271 2.0271 2.5370 2.5370 3.5869 3.5869 9.8797 9.8797 10.5883 10.5883 13.5586 13.5586 14.0912 14.0912 14.7698 14.7698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5071-0.0775 ( 1356 PWs) bands (ev): -31.0036 -31.0036 -13.4850 -13.4850 -12.2653 -12.2653 -11.9121 -11.9121 -11.5376 -11.5376 -0.9370 -0.9370 2.2010 2.2010 2.6182 2.6182 3.6384 3.6384 9.6256 9.6256 10.3820 10.3820 13.3159 13.3159 14.1337 14.1337 14.4550 14.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212 0.0969 ( 1348 PWs) bands (ev): -31.0324 -31.0324 -13.1968 -13.1968 -12.2211 -12.2211 -11.8885 -11.8885 -11.7641 -11.7641 -0.1114 -0.1114 2.0042 2.0042 3.1295 3.1295 3.1577 3.1577 9.0787 9.0787 9.2160 9.2160 12.0794 12.0794 12.9420 12.9420 14.1483 14.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212 0.2518 ( 1350 PWs) bands (ev): -31.0223 -31.0223 -13.4014 -13.4014 -12.1976 -12.1976 -11.8493 -11.8493 -11.6342 -11.6342 -0.2077 -0.2077 1.8692 1.8692 2.9495 2.9495 3.0818 3.0818 8.7010 8.7010 9.8390 9.8390 12.8003 12.8003 13.5326 13.5326 14.8982 14.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212 0.4068 ( 1353 PWs) bands (ev): -31.0075 -31.0075 -13.4765 -13.4765 -12.2337 -12.2337 -11.8761 -11.8761 -11.5866 -11.5866 -0.3127 -0.3127 1.7514 1.7514 2.8671 2.8671 3.1026 3.1026 8.1594 8.1594 10.7006 10.7006 13.8442 13.8442 14.0460 14.0460 14.6041 14.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212 0.5617 ( 1358 PWs) bands (ev): -30.9939 -30.9939 -13.3393 -13.3393 -12.2984 -12.2984 -11.9348 -11.9348 -11.7679 -11.7679 -0.3754 -0.3754 1.8884 1.8884 2.8056 2.8056 3.2367 3.2367 7.7131 7.7131 11.0946 11.0946 14.3426 14.3426 14.7368 14.7368 14.8362 14.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212 0.7167 ( 1357 PWs) bands (ev): -30.9864 -30.9864 -13.0839 -13.0839 -12.4217 -12.4217 -12.0900 -12.0900 -11.8728 -11.8728 -0.3978 -0.3978 2.1149 2.1149 2.7649 2.7649 3.3266 3.3266 7.4835 7.4835 11.0508 11.0508 14.4105 14.4105 15.2057 15.2057 15.3321 15.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212-0.6780 ( 1356 PWs) bands (ev): -30.9875 -30.9875 -13.1418 -13.1418 -12.3855 -12.3855 -12.0568 -12.0568 -11.8637 -11.8637 -0.3950 -0.3950 2.0720 2.0720 2.7722 2.7722 3.3134 3.3134 7.5171 7.5171 11.0679 11.0679 14.4168 14.4168 15.1350 15.1350 15.2364 15.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212-0.5230 ( 1359 PWs) bands (ev): -30.9969 -30.9969 -13.3922 -13.3922 -12.2791 -12.2791 -11.9133 -11.9133 -11.7119 -11.7119 -0.3642 -0.3642 1.8319 1.8319 2.8194 2.8194 3.2022 3.2022 7.8075 7.8075 11.0601 11.0601 14.2683 14.2683 14.6219 14.6219 14.6533 14.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212-0.3680 ( 1353 PWs) bands (ev): -31.0113 -31.0113 -13.4772 -13.4772 -12.2216 -12.2216 -11.8672 -11.8672 -11.5748 -11.5748 -0.2895 -0.2895 1.7610 1.7610 2.8841 2.8841 3.0812 3.0812 8.2928 8.2928 10.5032 10.5032 13.5857 13.5857 13.9183 13.9183 14.7091 14.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212-0.2131 ( 1350 PWs) bands (ev): -31.0255 -31.0255 -13.3550 -13.3550 -12.1960 -12.1960 -11.8488 -11.8488 -11.6749 -11.6749 -0.1796 -0.1796 1.9132 1.9132 2.9862 2.9862 3.0981 3.0981 8.8269 8.8269 9.6334 9.6334 12.5725 12.5725 13.3874 13.3874 14.6531 14.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0212-0.0581 ( 1345 PWs) bands (ev): -31.0337 -31.0337 -13.1563 -13.1563 -12.2357 -12.2357 -11.9074 -11.9074 -11.7721 -11.7721 -0.0982 -0.0982 2.0177 2.0177 3.1535 3.1535 3.1855 3.1855 9.0516 9.0516 9.2157 9.2157 11.9922 11.9922 12.8371 12.8371 14.0720 14.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056 0.1937 ( 1349 PWs) bands (ev): -31.0260 -31.0260 -13.2894 -13.2894 -12.2247 -12.2247 -11.8823 -11.8823 -11.6967 -11.6967 -0.4941 -0.4941 2.3567 2.3567 3.0712 3.0712 3.0952 3.0952 9.0743 9.0743 9.8219 9.8219 12.1947 12.1947 13.2356 13.2356 14.5074 14.5074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056 0.3487 ( 1361 PWs) bands (ev): -31.0123 -31.0123 -13.4382 -13.4382 -12.2464 -12.2464 -11.8785 -11.8785 -11.5816 -11.5816 -0.5325 -0.5325 2.0264 2.0264 2.9307 2.9307 3.1630 3.1630 8.5585 8.5585 10.4991 10.4991 13.2668 13.2668 13.7359 13.7359 14.5410 14.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056 0.5036 ( 1363 PWs) bands (ev): -30.9976 -30.9976 -13.3784 -13.3784 -12.3015 -12.3015 -11.9251 -11.9251 -11.6829 -11.6829 -0.5294 -0.5294 1.9576 1.9576 2.8153 2.8153 3.3197 3.3197 8.0720 8.0720 10.7700 10.7700 14.1551 14.1551 14.4720 14.4720 14.5265 14.5265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056 0.6586 ( 1364 PWs) bands (ev): -30.9874 -30.9874 -13.1241 -13.1241 -12.3926 -12.3926 -12.1049 -12.1049 -11.8231 -11.8231 -0.5017 -0.5017 2.1148 2.1148 2.7545 2.7545 3.4506 3.4506 7.7631 7.7631 10.5673 10.5673 14.3520 14.3520 15.1623 15.1623 15.3308 15.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056 0.8136 ( 1358 PWs) bands (ev): -30.9851 -30.9851 -12.9961 -12.9961 -12.4688 -12.4688 -12.1799 -12.1799 -11.8402 -11.8402 -0.4933 -0.4933 2.1753 2.1753 2.7432 2.7432 3.4798 3.4798 7.6984 7.6984 10.4926 10.4926 14.3432 14.3433 15.3886 15.3887 15.7179 15.7188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056-0.5811 ( 1361 PWs) bands (ev): -30.9916 -30.9916 -13.2682 -13.2682 -12.3378 -12.3378 -11.9938 -11.9938 -11.7736 -11.7736 -0.5156 -0.5156 2.0263 2.0263 2.7781 2.7781 3.3947 3.3947 7.8896 7.8896 10.6845 10.6845 14.3053 14.3053 14.8181 14.8181 14.9733 14.9733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056-0.4261 ( 1361 PWs) bands (ev): -31.0047 -31.0047 -13.4368 -13.4368 -12.2716 -12.2716 -11.8944 -11.8944 -11.6039 -11.6039 -0.5366 -0.5366 1.9507 1.9507 2.8668 2.8668 3.2377 3.2377 8.3000 8.3000 10.7233 10.7233 13.8822 13.8822 13.9495 13.9495 14.4153 14.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056-0.2712 ( 1353 PWs) bands (ev): -31.0197 -31.0197 -13.3852 -13.3852 -12.2286 -12.2286 -11.8723 -11.8723 -11.6214 -11.6214 -0.5167 -0.5167 2.1759 2.1759 3.0023 3.0023 3.1103 3.1103 8.8260 8.8260 10.1634 10.1634 12.6867 12.6867 13.4996 13.4996 14.8262 14.8262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056-0.1162 ( 1352 PWs) bands (ev): -31.0307 -31.0307 -13.1754 -13.1754 -12.2429 -12.2429 -11.9196 -11.9196 -11.7542 -11.7542 -0.4727 -0.4727 2.5044 2.5044 3.1154 3.1154 3.1345 3.1345 9.2701 9.2701 9.5554 9.5554 11.8355 11.8355 12.9635 12.9635 14.1406 14.1406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1056 0.0387 ( 1349 PWs) bands (ev): -31.0332 -31.0332 -13.0899 -13.0899 -12.2743 -12.2743 -11.9567 -11.9567 -11.7736 -11.7736 -0.4599 -0.4599 2.5772 2.5772 3.1522 3.1522 3.1699 3.1699 9.3791 9.3791 9.4123 9.4123 11.6448 11.6448 12.7759 12.7759 13.9654 13.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324 0.2906 ( 1355 PWs) bands (ev): -31.0140 -31.0140 -13.4623 -13.4623 -12.2191 -12.2191 -11.8842 -11.8842 -11.5608 -11.5608 -0.8175 -0.8175 2.2723 2.2723 2.8139 2.8139 3.3789 3.3789 9.3423 9.3423 10.4132 10.4132 12.7593 12.7593 13.8926 13.8926 14.5128 14.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324 0.4455 ( 1360 PWs) bands (ev): -31.0012 -31.0012 -13.4868 -13.4868 -12.2617 -12.2617 -11.9029 -11.9029 -11.5640 -11.5640 -0.7797 -0.7797 2.0704 2.0704 2.6690 2.6690 3.4911 3.4911 8.8990 8.8990 10.5059 10.5059 13.9288 13.9288 14.2062 14.2062 14.4832 14.4832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324 0.6005 ( 1360 PWs) bands (ev): -30.9907 -30.9907 -13.3122 -13.3122 -12.3297 -12.3297 -11.9941 -11.9941 -11.7282 -11.7282 -0.7026 -0.7026 2.1642 2.1642 2.5718 2.5718 3.6162 3.6162 8.5653 8.5653 10.0756 10.0756 14.5653 14.5653 14.8961 14.8961 15.0312 15.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6944 0.6944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324 0.7554 ( 1362 PWs) bands (ev): -30.9861 -30.9861 -13.1072 -13.1072 -12.4282 -12.4282 -12.1240 -12.1240 -11.7922 -11.7922 -0.6557 -0.6557 2.2946 2.2946 2.5262 2.5262 3.6819 3.6819 8.4266 8.4266 9.8033 9.8033 14.4943 14.4943 15.3136 15.3136 15.4375 15.4375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324 0.9104 ( 1360 PWs) bands (ev): -30.9889 -30.9889 -13.2494 -13.2494 -12.3539 -12.3539 -12.0363 -12.0363 -11.7572 -11.7572 -0.6852 -0.6852 2.2071 2.2071 2.5554 2.5554 3.6411 3.6411 8.5104 8.5104 9.9726 9.9726 14.5642 14.5642 15.0522 15.0522 15.2143 15.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2324-0.4843 ( 1361 PWs) bands (ev): -30.9982 -30.9982 -13.4599 -13.4599 -12.2760 -12.2760 -11.9150 -11.9150 -11.6000 -11.6000 -0.7620 -0.7620 2.0721 2.0721 2.6397 2.6397 3.5236 3.5236 8.8007 8.8007 10.4209 10.4209 14.1804 14.1804 14.3735 14.3735 14.5581 14.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324-0.3293 ( 1357 PWs) bands (ev): -31.0108 -31.0108 -13.4878 -13.4878 -12.2269 -12.2269 -11.8856 -11.8856 -11.5393 -11.5393 -0.8135 -0.8135 2.1909 2.1909 2.7746 2.7746 3.4033 3.4033 9.2287 9.2287 10.5013 10.5013 13.0489 13.0489 13.9691 13.9691 14.4115 14.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324-0.1743 ( 1355 PWs) bands (ev): -31.0221 -31.0221 -13.3292 -13.3292 -12.2161 -12.2161 -11.8972 -11.8972 -11.6752 -11.6752 -0.8135 -0.8135 2.5878 2.5878 2.9298 2.9298 3.3174 3.3174 9.6501 9.6501 10.0627 10.0627 12.0191 12.0191 13.5440 13.5440 14.5413 14.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8539 0.8539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324-0.0194 ( 1361 PWs) bands (ev): -31.0273 -31.0273 -13.1662 -13.1662 -12.2586 -12.2586 -11.9446 -11.9446 -11.7600 -11.7600 -0.8017 -0.8017 2.8825 2.8825 3.0475 3.0475 3.2430 3.2430 9.7431 9.7431 9.9123 9.9123 11.5435 11.5435 13.1129 13.1129 14.1574 14.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2324 0.1356 ( 1361 PWs) bands (ev): -31.0241 -31.0241 -13.2762 -13.2762 -12.2243 -12.2243 -11.9094 -11.9094 -11.7110 -11.7110 -0.8097 -0.8097 2.6933 2.6933 2.9646 2.9646 3.2979 3.2979 9.7258 9.7258 9.9645 9.9645 11.8355 11.8355 13.4034 13.4034 14.3810 14.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3592 0.3874 ( 1358 PWs) bands (ev): -31.0033 -31.0033 -13.6057 -13.6057 -12.2038 -12.2038 -11.8894 -11.8894 -11.4521 -11.4521 -0.9679 -0.9679 2.0774 2.0774 2.5562 2.5562 3.6007 3.6007 9.8166 9.8166 10.5106 10.5106 13.5046 13.5046 14.1161 14.1161 14.8874 14.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3592 0.5424 ( 1355 PWs) bands (ev): -30.9954 -30.9954 -13.5151 -13.5151 -12.2527 -12.2527 -11.9153 -11.9153 -11.5697 -11.5697 -0.8700 -0.8700 2.1279 2.1279 2.4646 2.4646 3.6478 3.6478 9.5204 9.5204 9.8773 9.8773 14.3544 14.3544 14.8100 14.8100 15.0373 15.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3592 0.6973 ( 1360 PWs) bands (ev): -30.9908 -30.9908 -13.3254 -13.3254 -12.3386 -12.3386 -11.9878 -11.9878 -11.7048 -11.7048 -0.7801 -0.7801 2.2619 2.2619 2.4604 2.4604 3.7053 3.7053 9.2190 9.2190 9.4870 9.4870 14.6343 14.6343 14.7964 14.7964 15.1304 15.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3592-0.2324 ( 1355 PWs) bands (ev): -31.0117 -31.0117 -13.5130 -13.5130 -12.1935 -12.1935 -11.8935 -11.8935 -11.5340 -11.5340 -1.0097 -1.0097 2.3021 2.3021 2.7019 2.7019 3.5980 3.5980 10.0763 10.0763 10.5987 10.5987 12.5197 12.5197 14.1842 14.1842 14.6808 14.6808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6835 0.6835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3592-0.0775 ( 1362 PWs) bands (ev): -31.0171 -31.0171 -13.3349 -13.3349 -12.2363 -12.2363 -11.9226 -11.9226 -11.6711 -11.6711 -1.0114 -1.0114 2.5871 2.5871 2.8423 2.8423 3.6140 3.6140 10.0952 10.0952 10.5122 10.5122 11.8573 11.8573 13.7735 13.7735 14.6471 14.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3498 0.3498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283-0.2906 ( 1355 PWs) bands (ev): -31.0003 -31.0003 -13.6553 -13.6553 -12.1914 -12.1914 -11.8845 -11.8845 -11.4209 -11.4209 -0.9031 -0.9031 1.9460 1.9460 2.5001 2.5001 3.5450 3.5450 9.5969 9.5969 10.6149 10.6149 13.8727 13.8727 14.3290 14.3290 14.8157 14.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283-0.1356 ( 1363 PWs) bands (ev): -30.9984 -30.9984 -13.4998 -13.4998 -12.2557 -12.2557 -11.9069 -11.9069 -11.5716 -11.5716 -0.7836 -0.7836 2.0564 2.0564 2.6039 2.6039 3.5236 3.5236 8.9136 8.9136 10.4426 10.4426 14.1555 14.1555 14.4112 14.4112 14.6703 14.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283 0.0194 ( 1356 PWs) bands (ev): -30.9979 -30.9979 -13.4114 -13.4114 -12.3044 -12.3044 -11.9253 -11.9253 -11.6281 -11.6281 -0.7387 -0.7387 2.0899 2.0899 2.6803 2.6803 3.5248 3.5248 8.6811 8.6811 10.4023 10.4023 14.2131 14.2131 14.2472 14.2472 14.5044 14.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283 0.1743 ( 1360 PWs) bands (ev): -30.9988 -30.9988 -13.5438 -13.5438 -12.2352 -12.2352 -11.8989 -11.8989 -11.5361 -11.5361 -0.8103 -0.8103 2.0330 2.0330 2.5683 2.5683 3.5249 3.5249 9.0586 9.0586 10.4706 10.4706 14.1164 14.1164 14.4173 14.4173 14.8380 14.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283 0.3293 ( 1359 PWs) bands (ev): -31.0009 -31.0009 -13.6762 -13.6762 -12.1835 -12.1835 -11.8835 -11.8835 -11.3941 -11.3941 -0.9327 -0.9327 1.9258 1.9258 2.4961 2.4961 3.5587 3.5587 9.7711 9.7711 10.6892 10.6892 13.7434 13.7434 14.2540 14.2540 14.6782 14.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283-1.0654 ( 1360 PWs) bands (ev): -31.0040 -31.0040 -13.6487 -13.6487 -12.1813 -12.1813 -11.8946 -11.8946 -11.4092 -11.4092 -1.0155 -1.0155 1.9954 1.9954 2.5466 2.5466 3.6454 3.6454 10.1954 10.1954 10.9639 10.9639 13.1113 13.1113 13.9732 13.9732 14.5555 14.5555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250-0.5283-0.9104 ( 1361 PWs) bands (ev): -31.0067 -31.0067 -13.4851 -13.4851 -12.2318 -12.2318 -11.9291 -11.9291 -11.5474 -11.5474 -1.0421 -1.0421 2.2586 2.2586 2.6271 2.6271 3.7449 3.7449 10.3520 10.3520 10.7761 10.7761 12.4847 12.4847 14.1658 14.1658 14.6267 14.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283-0.7554 ( 1364 PWs) bands (ev): -31.0076 -31.0076 -13.3944 -13.3944 -12.2761 -12.2761 -11.9495 -11.9495 -11.6022 -11.6022 -1.0451 -1.0451 2.3872 2.3872 2.6530 2.6530 3.7819 3.7819 10.4381 10.4381 10.6020 10.6020 12.2702 12.2702 14.0840 14.0840 14.3906 14.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283-0.6005 ( 1363 PWs) bands (ev): -31.0062 -31.0062 -13.5306 -13.5306 -12.2142 -12.2142 -11.9191 -11.9191 -11.5138 -11.5138 -1.0390 -1.0390 2.1898 2.1898 2.6098 2.6098 3.7229 3.7229 10.3201 10.3201 10.8496 10.8496 12.6176 12.6176 14.1301 14.1301 14.8049 14.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5283-0.4455 ( 1360 PWs) bands (ev): -31.0032 -31.0032 -13.6722 -13.6722 -12.1773 -12.1773 -11.8896 -11.8896 -11.3869 -11.3869 -1.0009 -1.0009 1.9528 1.9528 2.5271 2.5271 3.6200 3.6200 10.1291 10.1291 10.9302 10.9302 13.2793 13.2793 13.9892 13.9892 14.5346 14.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015-0.1937 ( 1359 PWs) bands (ev): -31.0067 -31.0067 -13.5918 -13.5918 -12.1912 -12.1912 -11.8701 -11.8701 -11.4761 -11.4761 -0.6316 -0.6316 1.8902 1.8902 2.6776 2.6776 3.2751 3.2751 8.9249 8.9249 10.5735 10.5735 13.7556 13.7556 14.2777 14.2777 14.7084 14.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015-0.0387 ( 1359 PWs) bands (ev): -31.0084 -31.0084 -13.4525 -13.4525 -12.2543 -12.2543 -11.8842 -11.8842 -11.5794 -11.5794 -0.5404 -0.5404 1.9757 1.9757 2.8825 2.8825 3.2035 3.2035 8.4471 8.4471 10.6299 10.6299 13.5832 13.5832 13.8743 13.8743 14.4489 14.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015 0.1162 ( 1360 PWs) bands (ev): -31.0078 -31.0078 -13.5095 -13.5095 -12.2248 -12.2248 -11.8773 -11.8773 -11.5426 -11.5426 -0.5735 -0.5735 1.9468 1.9468 2.7946 2.7946 3.2329 3.2329 8.6152 8.6152 10.6081 10.6081 13.6530 13.6530 14.0867 14.0867 14.4771 14.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015 0.2712 ( 1362 PWs) bands (ev): -31.0053 -31.0053 -13.6644 -13.6644 -12.1705 -12.1705 -11.8687 -11.8687 -11.4041 -11.4041 -0.7013 -0.7013 1.8194 1.8194 2.5822 2.5822 3.3288 3.3288 9.3146 9.3146 10.5521 10.5521 13.8159 13.8159 14.3122 14.3122 15.0832 15.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015 0.4261 ( 1363 PWs) bands (ev): -31.0022 -31.0022 -13.7011 -13.7011 -12.1719 -12.1719 -11.8869 -11.8869 -11.3602 -11.3602 -0.8253 -0.8253 1.7746 1.7746 2.5059 2.5059 3.4745 3.4745 9.8313 9.8313 10.7806 10.7806 13.6254 13.6254 14.2301 14.2301 14.7310 14.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015-0.9685 ( 1351 PWs) bands (ev): -30.9999 -30.9999 -13.5728 -13.5728 -12.2262 -12.2262 -11.9298 -11.9298 -11.4812 -11.4812 -0.8923 -0.8923 1.9869 1.9869 2.5017 2.5017 3.6346 3.6346 9.8255 9.8255 10.9700 10.9700 13.2482 13.2482 14.4484 14.4484 14.8290 14.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015-0.8136 ( 1356 PWs) bands (ev): -30.9989 -30.9989 -13.4166 -13.4166 -12.3123 -12.3123 -11.9705 -11.9705 -11.5841 -11.5841 -0.9137 -0.9137 2.2638 2.2638 2.4531 2.4531 3.7267 3.7267 9.7845 9.7845 10.8582 10.8582 12.9638 12.9638 14.5253 14.5253 14.7426 14.7426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015-0.6586 ( 1361 PWs) bands (ev): -30.9992 -30.9992 -13.4811 -13.4811 -12.2730 -12.2730 -11.9547 -11.9547 -11.5475 -11.5475 -0.9072 -0.9072 2.1415 2.1415 2.4868 2.4868 3.6942 3.6942 9.7988 9.7988 10.9114 10.9114 13.0676 13.0676 14.6166 14.6166 14.8246 14.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015-0.5036 ( 1358 PWs) bands (ev): -31.0009 -31.0009 -13.6538 -13.6538 -12.1918 -12.1918 -11.9056 -11.9056 -11.4082 -11.4082 -0.8661 -0.8661 1.8522 1.8522 2.5028 2.5028 3.5575 3.5575 9.8514 9.8514 10.9433 10.9433 13.4494 13.4494 14.2491 14.2491 14.7423 14.7423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4015-0.3487 ( 1365 PWs) bands (ev): -31.0037 -31.0037 -13.7044 -13.7044 -12.1647 -12.1647 -11.8745 -11.8745 -11.3586 -11.3586 -0.7692 -0.7692 1.7686 1.7686 2.5273 2.5273 3.3960 3.3960 9.6632 9.6632 10.6049 10.6049 13.7664 13.7664 14.2949 14.2949 14.8409 14.8409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748-0.0969 ( 1351 PWs) bands (ev): -31.0188 -31.0188 -13.4383 -13.4383 -12.2034 -12.2034 -11.8535 -11.8535 -11.6004 -11.6004 -0.2361 -0.2361 1.8258 1.8258 2.9224 2.9224 3.0708 3.0708 8.5660 8.5660 10.0611 10.0611 13.0503 13.0503 13.6672 13.6672 15.0155 15.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8681 0.8681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748 0.0581 ( 1351 PWs) bands (ev): -31.0195 -31.0195 -13.4082 -13.4082 -12.2168 -12.2168 -11.8568 -11.8568 -11.6187 -11.6187 -0.2175 -0.2175 1.8405 1.8405 2.9595 2.9595 3.0686 3.0686 8.4822 8.4822 10.0898 10.0898 12.9873 12.9873 13.5375 13.5375 15.0125 15.0125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4440 0.4440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748 0.2131 ( 1355 PWs) bands (ev): -31.0147 -31.0147 -13.5631 -13.5631 -12.1657 -12.1657 -11.8483 -11.8483 -11.5019 -11.5019 -0.3329 -0.3329 1.7414 1.7414 2.7560 2.7560 3.1064 3.1064 8.9957 8.9957 9.9457 9.9457 13.3835 13.3835 14.3024 14.3024 15.0195 15.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748 0.3680 ( 1355 PWs) bands (ev): -31.0065 -31.0065 -13.6630 -13.6630 -12.1653 -12.1653 -11.8688 -11.8688 -11.4043 -11.4043 -0.4937 -0.4937 1.6388 1.6388 2.5951 2.5951 3.2294 3.2294 9.2202 9.2202 10.3566 10.3566 13.8557 13.8557 14.5978 14.5978 15.2147 15.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748 0.5230 ( 1358 PWs) bands (ev): -30.9985 -30.9985 -13.5887 -13.5887 -12.2159 -12.2159 -11.9130 -11.9130 -11.4944 -11.4944 -0.6144 -0.6144 1.7759 1.7759 2.5292 2.5292 3.4042 3.4042 8.9371 8.9371 11.0682 11.0682 13.9236 13.9236 14.5257 14.5257 15.3133 15.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748-0.8717 ( 1363 PWs) bands (ev): -30.9934 -30.9934 -13.3995 -13.3995 -12.3210 -12.3210 -11.9666 -11.9666 -11.6470 -11.6470 -0.6732 -0.6732 2.1141 2.1141 2.4415 2.4415 3.5369 3.5369 8.7320 8.7320 11.2022 11.2022 13.7831 13.7831 14.8407 14.8407 15.0966 15.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748-0.7167 ( 1360 PWs) bands (ev): -30.9928 -30.9928 -13.3627 -13.3627 -12.3459 -12.3459 -11.9754 -11.9754 -11.6672 -11.6672 -0.6792 -0.6792 2.1959 2.1959 2.4020 2.4020 3.5533 3.5533 8.7076 8.7076 11.1964 11.1964 13.7569 13.7569 14.7495 14.7495 15.2208 15.2208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748-0.5617 ( 1356 PWs) bands (ev): -30.9968 -30.9968 -13.5454 -13.5454 -12.2374 -12.2374 -11.9267 -11.9267 -11.5370 -11.5370 -0.6347 -0.6347 1.8515 1.8515 2.5145 2.5145 3.4452 3.4452 8.8718 8.8718 11.1477 11.1477 13.8952 13.8952 14.6313 14.6313 15.2254 15.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748-0.4068 ( 1361 PWs) bands (ev): -31.0044 -31.0044 -13.6616 -13.6616 -12.1733 -12.1733 -11.8781 -11.8781 -11.4089 -11.4089 -0.5295 -0.5295 1.6449 1.6449 2.5736 2.5736 3.2713 3.2713 9.1572 9.1572 10.5720 10.5720 13.9122 13.9122 14.5185 14.5185 15.2568 15.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2748-0.2518 ( 1358 PWs) bands (ev): -31.0128 -31.0128 -13.6011 -13.6011 -12.1601 -12.1601 -11.8506 -11.8506 -11.4654 -11.4654 -0.3731 -0.3731 1.7060 1.7060 2.7035 2.7035 3.1291 3.1291 9.1434 9.1434 9.9436 9.9436 13.5193 13.5193 14.5241 14.5241 15.0166 15.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1480 0.0000 ( 1343 PWs) bands (ev): -31.0294 -31.0294 -13.2673 -13.2673 -12.2169 -12.2169 -11.8548 -11.8548 -11.7324 -11.7324 0.0431 0.0431 1.7409 1.7409 3.0329 3.0329 3.1749 3.1749 8.6626 8.6626 9.5133 9.5133 12.4016 12.4016 13.0749 13.0749 14.4549 14.4549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1480 0.1550 ( 1352 PWs) bands (ev): -31.0253 -31.0253 -13.3904 -13.3904 -12.1770 -12.1770 -11.8345 -11.8345 -11.6627 -11.6627 -0.0315 -0.0315 1.7049 1.7049 2.9640 2.9640 3.0776 3.0776 8.9274 8.9274 9.4098 9.4098 12.7035 12.7035 13.5328 13.5328 14.6539 14.6539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1480 0.3099 ( 1349 PWs) bands (ev): -31.0146 -31.0146 -13.5496 -13.5496 -12.1712 -12.1712 -11.8492 -11.8492 -11.5167 -11.5167 -0.1962 -0.1962 1.6118 1.6118 2.7758 2.7758 3.0818 3.0818 8.7645 8.7645 10.0154 10.0154 13.4597 13.4597 14.2463 14.2463 15.0333 15.0333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1480 0.4649 ( 1362 PWs) bands (ev): -31.0018 -31.0018 -13.5451 -13.5451 -12.2143 -12.2143 -11.8883 -11.8883 -11.5509 -11.5509 -0.3500 -0.3500 1.6601 1.6601 2.6821 2.6821 3.2007 3.2007 8.3003 8.3003 10.9334 10.9334 14.1582 14.1582 14.5851 14.5851 14.7542 14.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1480 0.6199 ( 1356 PWs) bands (ev): -30.9919 -30.9919 -13.3620 -13.3620 -12.3046 -12.3046 -11.9418 -11.9418 -11.7481 -11.7481 -0.4417 -0.4417 1.9498 1.9498 2.6136 2.6136 3.3424 3.3424 7.9564 7.9564 11.2903 11.2903 14.4524 14.4524 14.8276 14.8276 14.9474 14.9474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1480-0.7748 ( 1338 PWs) bands (ev): -30.9882 -30.9882 -13.2046 -13.2046 -12.4040 -12.4040 -11.9895 -11.9895 -11.8334 -11.8334 -0.4700 -0.4700 2.1722 2.1722 2.5442 2.5442 3.3998 3.3998 7.8330 7.8330 11.2940 11.2940 14.5631 14.5631 14.6146 14.6146 15.3486 15.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424 0.1937 ( 1355 PWs) bands (ev): -31.0202 -31.0202 -13.4578 -13.4578 -12.1763 -12.1763 -11.8540 -11.8540 -11.5909 -11.5909 -0.5488 -0.5488 2.1780 2.1780 2.8555 2.8555 3.1521 3.1521 9.3299 9.3299 9.7735 9.7735 12.6893 12.6893 13.8601 13.8601 14.8308 14.8308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424 0.3487 ( 1356 PWs) bands (ev): -31.0096 -31.0096 -13.5862 -13.5862 -12.1821 -12.1821 -11.8631 -11.8631 -11.4761 -11.4761 -0.6193 -0.6193 1.9223 1.9223 2.7052 2.7052 3.2405 3.2405 9.0319 9.0319 10.4119 10.4119 13.5499 13.5499 14.2830 14.2830 14.6883 14.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424 0.5036 ( 1360 PWs) bands (ev): -30.9984 -30.9984 -13.5350 -13.5350 -12.2316 -12.2316 -11.8993 -11.8993 -11.5603 -11.5603 -0.6496 -0.6496 1.9123 1.9123 2.6142 2.6142 3.3938 3.3938 8.6310 8.6310 10.8044 10.8044 14.1865 14.1865 14.4939 14.4939 14.8869 14.8869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424 0.6586 ( 1356 PWs) bands (ev): -30.9907 -30.9907 -13.3360 -13.3360 -12.3301 -12.3301 -11.9648 -11.9648 -11.7349 -11.7349 -0.6456 -0.6456 2.1370 2.1370 2.5399 2.5399 3.5274 3.5274 8.3680 8.3680 10.6645 10.6645 14.5780 14.5780 14.7722 14.7722 15.1209 15.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424 0.8136 ( 1351 PWs) bands (ev): -30.9890 -30.9890 -13.2547 -13.2547 -12.3818 -12.3818 -11.9932 -11.9932 -11.7727 -11.7727 -0.6424 -0.6424 2.2329 2.2329 2.5045 2.5045 3.5584 3.5584 8.3126 8.3126 10.5986 10.5986 14.6248 14.6248 14.6764 14.6764 15.3549 15.3549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424-0.5811 ( 1358 PWs) bands (ev): -30.9939 -30.9939 -13.4443 -13.4443 -12.2735 -12.2735 -11.9282 -11.9282 -11.6558 -11.6558 -0.6495 -0.6495 2.0121 2.0121 2.5778 2.5778 3.4695 3.4695 8.4762 8.4762 10.7601 10.7601 14.4284 14.4284 14.7845 14.7845 14.8881 14.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424-0.4261 ( 1358 PWs) bands (ev): -31.0038 -31.0038 -13.5851 -13.5851 -12.2021 -12.2021 -11.8783 -11.8783 -11.4913 -11.4913 -0.6407 -0.6407 1.8766 1.8766 2.6549 2.6549 3.3131 3.3131 8.8220 8.8220 10.6962 10.6962 13.9274 13.9274 14.2973 14.2973 14.7705 14.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424-0.2712 ( 1351 PWs) bands (ev): -31.0153 -31.0153 -13.5398 -13.5398 -12.1723 -12.1723 -11.8540 -11.8540 -11.5168 -11.5168 -0.5865 -0.5865 2.0368 2.0368 2.7703 2.7703 3.1859 3.1859 9.2299 9.2299 10.0477 10.0477 13.1016 13.1016 14.1591 14.1591 14.8822 14.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9462 0.9462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424-0.1162 ( 1351 PWs) bands (ev): -31.0239 -31.0239 -13.3644 -13.3644 -12.1967 -12.1967 -11.8656 -11.8656 -11.6588 -11.6588 -0.5158 -0.5158 2.2923 2.2923 2.9576 2.9576 3.1320 3.1320 9.2123 9.2123 9.7601 9.7601 12.3803 12.3803 13.5042 13.5042 14.6112 14.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0424 0.0387 ( 1352 PWs) bands (ev): -31.0258 -31.0258 -13.2987 -13.2987 -12.2211 -12.2211 -11.8799 -11.8799 -11.6925 -11.6925 -0.4966 -0.4966 2.3504 2.3504 3.0475 3.0475 3.1083 3.1083 9.0900 9.0900 9.8148 9.8148 12.2157 12.2157 13.2674 13.2674 14.5187 14.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844 0.2906 ( 1355 PWs) bands (ev): -31.0140 -31.0140 -13.4623 -13.4623 -12.2191 -12.2191 -11.8842 -11.8842 -11.5608 -11.5608 -0.8175 -0.8175 2.2723 2.2723 2.8139 2.8139 3.3789 3.3789 9.3423 9.3423 10.4132 10.4132 12.7593 12.7593 13.8926 13.8926 14.5128 14.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844 0.4455 ( 1360 PWs) bands (ev): -31.0012 -31.0012 -13.4868 -13.4868 -12.2617 -12.2617 -11.9029 -11.9029 -11.5640 -11.5640 -0.7797 -0.7797 2.0704 2.0704 2.6690 2.6690 3.4911 3.4911 8.8990 8.8990 10.5059 10.5059 13.9288 13.9288 14.2062 14.2062 14.4832 14.4832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844 0.6005 ( 1360 PWs) bands (ev): -30.9907 -30.9907 -13.3122 -13.3122 -12.3297 -12.3297 -11.9941 -11.9941 -11.7282 -11.7282 -0.7026 -0.7026 2.1642 2.1642 2.5718 2.5718 3.6162 3.6162 8.5653 8.5653 10.0756 10.0756 14.5653 14.5653 14.8961 14.8961 15.0312 15.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6944 0.6944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844 0.7554 ( 1362 PWs) bands (ev): -30.9861 -30.9861 -13.1072 -13.1072 -12.4282 -12.4282 -12.1240 -12.1240 -11.7922 -11.7922 -0.6557 -0.6557 2.2946 2.2946 2.5262 2.5262 3.6819 3.6819 8.4266 8.4266 9.8033 9.8033 14.4943 14.4943 15.3136 15.3136 15.4375 15.4375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844 0.9104 ( 1360 PWs) bands (ev): -30.9889 -30.9889 -13.2494 -13.2494 -12.3539 -12.3539 -12.0363 -12.0363 -11.7572 -11.7572 -0.6852 -0.6852 2.2071 2.2071 2.5554 2.5554 3.6411 3.6411 8.5104 8.5104 9.9726 9.9726 14.5642 14.5642 15.0522 15.0522 15.2143 15.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.0844-0.4843 ( 1361 PWs) bands (ev): -30.9982 -30.9982 -13.4599 -13.4599 -12.2760 -12.2760 -11.9150 -11.9150 -11.6000 -11.6000 -0.7620 -0.7620 2.0721 2.0721 2.6397 2.6397 3.5236 3.5236 8.8007 8.8007 10.4209 10.4209 14.1804 14.1804 14.3735 14.3735 14.5581 14.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844-0.3293 ( 1357 PWs) bands (ev): -31.0108 -31.0108 -13.4878 -13.4878 -12.2269 -12.2269 -11.8856 -11.8856 -11.5393 -11.5393 -0.8135 -0.8135 2.1909 2.1909 2.7746 2.7746 3.4033 3.4033 9.2287 9.2287 10.5013 10.5013 13.0489 13.0489 13.9691 13.9691 14.4115 14.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844-0.1743 ( 1355 PWs) bands (ev): -31.0221 -31.0221 -13.3292 -13.3292 -12.2161 -12.2161 -11.8972 -11.8972 -11.6752 -11.6752 -0.8135 -0.8135 2.5878 2.5878 2.9298 2.9298 3.3174 3.3174 9.6501 9.6501 10.0627 10.0627 12.0191 12.0191 13.5440 13.5440 14.5413 14.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8539 0.8539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844-0.0194 ( 1361 PWs) bands (ev): -31.0273 -31.0273 -13.1662 -13.1662 -12.2586 -12.2586 -11.9446 -11.9446 -11.7600 -11.7600 -0.8017 -0.8017 2.8825 2.8825 3.0475 3.0475 3.2430 3.2430 9.7431 9.7431 9.9123 9.9123 11.5435 11.5435 13.1129 13.1129 14.1574 14.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0844 0.1356 ( 1361 PWs) bands (ev): -31.0241 -31.0241 -13.2762 -13.2762 -12.2243 -12.2243 -11.9094 -11.9094 -11.7110 -11.7110 -0.8097 -0.8097 2.6933 2.6933 2.9646 2.9646 3.2979 3.2979 9.7258 9.7258 9.9645 9.9645 11.8355 11.8355 13.4034 13.4034 14.3810 14.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2112 0.3874 ( 1347 PWs) bands (ev): -31.0036 -31.0036 -13.4530 -13.4530 -12.2845 -12.2845 -11.9180 -11.9180 -11.5560 -11.5560 -0.9299 -0.9299 2.2253 2.2253 2.6385 2.6385 3.6476 3.6476 9.5800 9.5800 10.3603 10.3603 13.2694 13.2694 14.0953 14.0953 14.3874 14.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2112 0.5424 ( 1363 PWs) bands (ev): -30.9924 -30.9924 -13.3427 -13.3427 -12.3439 -12.3439 -11.9686 -11.9686 -11.6823 -11.6823 -0.8003 -0.8003 2.2401 2.2401 2.4962 2.4962 3.6992 3.6992 9.2269 9.2269 9.6292 9.6292 14.5205 14.5205 14.5737 14.5737 14.9349 14.9349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2112 0.6973 ( 1364 PWs) bands (ev): -30.9857 -30.9857 -13.0855 -13.0855 -12.4361 -12.4361 -12.1533 -12.1533 -11.7802 -11.7802 -0.6885 -0.6885 2.3878 2.3878 2.4265 2.4265 3.7552 3.7552 9.0266 9.0266 9.0761 9.0761 14.4881 14.4881 15.3257 15.3257 15.4198 15.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2112-0.2324 ( 1364 PWs) bands (ev): -31.0154 -31.0154 -13.3502 -13.3502 -12.2512 -12.2512 -11.9237 -11.9237 -11.6447 -11.6447 -1.0019 -1.0019 2.5219 2.5219 2.8263 2.8263 3.6222 3.6222 9.9821 9.9821 10.5595 10.5595 12.0185 12.0185 13.7568 13.7568 14.5388 14.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2112-0.0775 ( 1377 PWs) bands (ev): -31.0229 -31.0229 -13.1377 -13.1377 -12.2810 -12.2810 -11.9691 -11.9691 -11.7976 -11.7976 -1.0225 -1.0225 2.9173 2.9173 2.9738 2.9738 3.5931 3.5931 10.2838 10.2838 10.3712 10.3712 11.2300 11.2300 13.2965 13.2965 14.1951 14.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380 0.4843 ( 1354 PWs) bands (ev): -30.9953 -30.9953 -13.4471 -13.4471 -12.2998 -12.2998 -11.9367 -11.9367 -11.6011 -11.6011 -0.8661 -0.8661 2.2103 2.2103 2.4464 2.4464 3.6820 3.6820 9.4360 9.4360 10.1472 10.1472 13.9987 13.9987 14.7171 14.7171 14.8876 14.8876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380 0.6392 ( 1360 PWs) bands (ev): -30.9885 -30.9885 -13.2458 -13.2458 -12.3622 -12.3622 -12.0346 -12.0346 -11.7587 -11.7587 -0.7004 -0.7004 2.2526 2.2526 2.5030 2.5030 3.6611 3.6611 8.5977 8.5977 9.9231 9.9231 14.6185 14.6185 15.0189 15.0189 15.3519 15.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380 0.7942 ( 1367 PWs) bands (ev): -30.9865 -30.9865 -13.1133 -13.1133 -12.4135 -12.4135 -12.1305 -12.1305 -11.7898 -11.7898 -0.6394 -0.6394 2.2418 2.2418 2.5854 2.5854 3.6620 3.6620 8.3340 8.3340 9.8591 9.8591 14.4416 14.4416 15.3555 15.3555 15.3827 15.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380 0.9491 ( 1360 PWs) bands (ev): -30.9898 -30.9898 -13.3055 -13.3055 -12.3444 -12.3444 -11.9945 -11.9945 -11.7302 -11.7302 -0.7368 -0.7368 2.2540 2.2540 2.4659 2.4659 3.6626 3.6626 8.7656 8.7656 9.9650 9.9650 14.6921 14.6921 14.8203 14.8203 15.3241 15.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380 1.1041 ( 1355 PWs) bands (ev): -30.9976 -30.9976 -13.4727 -13.4727 -12.2869 -12.2869 -11.9327 -11.9327 -11.5661 -11.5661 -0.9091 -0.9091 2.1967 2.1967 2.4724 2.4724 3.6941 3.6941 9.6841 9.6841 10.2277 10.2277 13.6782 13.6782 14.5856 14.5856 14.7727 14.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380-0.2906 ( 1360 PWs) bands (ev): -31.0072 -31.0072 -13.4440 -13.4440 -12.2500 -12.2500 -11.9383 -11.9383 -11.5747 -11.5747 -1.0439 -1.0439 2.3175 2.3175 2.6413 2.6413 3.7628 3.7628 10.3840 10.3840 10.7036 10.7036 12.3798 12.3798 14.1634 14.1634 14.4811 14.4811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380-0.1356 ( 1369 PWs) bands (ev): -31.0149 -31.0149 -13.2523 -13.2523 -12.2595 -12.2595 -11.9569 -11.9569 -11.7606 -11.7606 -1.1083 -1.1083 2.6570 2.6570 2.8194 2.8194 3.8292 3.8292 10.6588 10.6588 10.8930 10.8930 11.4084 11.4084 13.8923 13.8923 14.5484 14.5484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380 0.0194 ( 1370 PWs) bands (ev): -31.0173 -31.0173 -13.1380 -13.1380 -12.2926 -12.2926 -11.9784 -11.9784 -11.8373 -11.8373 -1.1228 -1.1228 2.8195 2.8195 2.8798 2.8798 3.8502 3.8502 10.7503 10.7503 10.8635 10.8635 11.1029 11.1029 13.5915 13.5915 14.3408 14.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380 0.1743 ( 1367 PWs) bands (ev): -31.0133 -31.0133 -13.3069 -13.3069 -12.2510 -12.2510 -11.9505 -11.9505 -11.7124 -11.7124 -1.0979 -1.0979 2.5700 2.5700 2.7811 2.7811 3.8157 3.8157 10.6069 10.6069 10.8903 10.8903 11.5994 11.5994 14.0145 14.0145 14.6412 14.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3380 0.3293 ( 1358 PWs) bands (ev): -31.0048 -31.0048 -13.4705 -13.4705 -12.2562 -12.2562 -11.9355 -11.9355 -11.5488 -11.5488 -1.0170 -1.0170 2.2580 2.2580 2.5935 2.5935 3.7438 3.7438 10.2732 10.2732 10.5727 10.5727 12.6906 12.6906 14.2028 14.2028 14.5415 14.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495-0.1937 ( 1358 PWs) bands (ev): -30.9939 -30.9939 -13.4443 -13.4443 -12.2734 -12.2734 -11.9282 -11.9282 -11.6558 -11.6558 -0.6495 -0.6495 2.0132 2.0132 2.5766 2.5766 3.4695 3.4695 8.4751 8.4751 10.7616 10.7616 14.4284 14.4284 14.7850 14.7850 14.8877 14.8877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495-0.0387 ( 1366 PWs) bands (ev): -30.9917 -30.9917 -13.2782 -13.2782 -12.3337 -12.3337 -11.9884 -11.9884 -11.7698 -11.7698 -0.5217 -0.5217 2.0275 2.0275 2.7651 2.7651 3.3984 3.3984 7.9133 7.9133 10.6890 10.6890 14.3280 14.3280 14.8124 14.8124 14.9617 14.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495 0.1162 ( 1362 PWs) bands (ev): -30.9925 -30.9925 -13.3482 -13.3482 -12.3052 -12.3052 -11.9557 -11.9557 -11.7355 -11.7355 -0.5681 -0.5681 2.0245 2.0245 2.6856 2.6856 3.4247 3.4247 8.1075 8.1075 10.7137 10.7137 14.4800 14.4800 14.7671 14.7671 14.8836 14.8836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495 0.2712 ( 1355 PWs) bands (ev): -30.9959 -30.9959 -13.5257 -13.5257 -12.2486 -12.2486 -11.9215 -11.9215 -11.5594 -11.5594 -0.7483 -0.7483 1.9904 1.9904 2.5007 2.5007 3.5278 3.5278 8.9747 8.9747 10.8300 10.8300 14.0523 14.0523 14.6929 14.6929 15.1246 15.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495 0.4261 ( 1359 PWs) bands (ev): -31.0013 -31.0013 -13.5644 -13.5644 -12.2227 -12.2227 -11.9340 -11.9340 -11.4848 -11.4848 -0.9333 -0.9333 2.0130 2.0130 2.5252 2.5252 3.6731 3.6731 10.0856 10.0856 11.0309 11.0309 12.9572 12.9572 14.3440 14.3440 14.7829 14.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5200 0.5200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495-0.9685 ( 1370 PWs) bands (ev): -31.0066 -31.0066 -13.4242 -13.4242 -12.2376 -12.2376 -11.9559 -11.9559 -11.6217 -11.6217 -1.0487 -1.0487 2.2736 2.2736 2.6550 2.6550 3.8183 3.8183 10.7280 10.7280 11.2515 11.2515 11.9271 11.9271 14.3238 14.3238 14.8968 14.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495-0.8136 ( 1375 PWs) bands (ev): -31.0095 -31.0095 -13.2514 -13.2514 -12.2896 -12.2896 -11.9915 -11.9915 -11.7511 -11.7511 -1.0929 -1.0929 2.5542 2.5542 2.7164 2.7164 3.8993 3.8993 10.9821 10.9821 11.1092 11.1092 11.4656 11.4656 14.0924 14.0925 14.6018 14.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495-0.6586 ( 1369 PWs) bands (ev): -31.0085 -31.0085 -13.3234 -13.3234 -12.2632 -12.2632 -11.9741 -11.9741 -11.7054 -11.7054 -1.0786 -1.0786 2.4383 2.4383 2.7023 2.7023 3.8708 3.8708 10.8687 10.8687 11.2255 11.2255 11.6054 11.6054 14.3293 14.3293 14.5887 14.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495-0.5036 ( 1360 PWs) bands (ev): -31.0041 -31.0041 -13.5126 -13.5126 -12.2241 -12.2241 -11.9434 -11.9434 -11.5348 -11.5348 -1.0008 -1.0008 2.1173 2.1173 2.5886 2.5886 3.7496 3.7496 10.4920 10.4920 11.1629 11.1629 12.3984 12.3984 14.2410 14.2410 14.7654 14.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5495-0.3487 ( 1356 PWs) bands (ev): -30.9985 -30.9985 -13.5690 -13.5690 -12.2315 -12.2315 -11.9259 -11.9259 -11.4936 -11.4936 -0.8471 -0.8471 1.9771 1.9771 2.4877 2.4877 3.5970 3.5970 9.5427 9.5427 10.9185 10.9185 13.5345 13.5345 14.5524 14.5524 14.9178 14.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227-0.0969 ( 1363 PWs) bands (ev): -31.0002 -31.0002 -13.4333 -13.4333 -12.2629 -12.2629 -11.8983 -11.8983 -11.6580 -11.6580 -0.3501 -0.3501 1.7891 1.7891 2.8331 2.8331 3.1663 3.1663 7.9134 7.9134 10.9865 10.9865 14.1720 14.1720 14.4311 14.4311 14.5656 14.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227 0.0581 ( 1358 PWs) bands (ev): -31.0002 -31.0002 -13.4029 -13.4029 -12.2773 -12.2773 -11.9019 -11.9019 -11.6802 -11.6802 -0.3250 -0.3250 1.7960 1.7960 2.8923 2.8923 3.1337 3.1337 7.8130 7.8130 10.9910 10.9910 14.0954 14.0954 14.4043 14.4043 14.5692 14.5692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227 0.2131 ( 1364 PWs) bands (ev): -31.0002 -31.0002 -13.5573 -13.5573 -12.2163 -12.2163 -11.8941 -11.8941 -11.5389 -11.5389 -0.4805 -0.4805 1.7474 1.7474 2.6334 2.6334 3.2766 3.2766 8.4756 8.4756 10.9620 10.9620 14.1562 14.1562 14.5124 14.5124 14.9317 14.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227 0.3680 ( 1361 PWs) bands (ev): -31.0005 -31.0005 -13.6519 -13.6519 -12.1929 -12.1929 -11.9108 -11.9108 -11.4116 -11.4116 -0.6977 -0.6977 1.7109 1.7109 2.5054 2.5054 3.4531 3.4531 9.5788 9.5788 10.9469 10.9469 13.5862 13.5862 14.4140 14.4140 14.9924 14.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227 0.5230 ( 1356 PWs) bands (ev): -31.0014 -31.0014 -13.5733 -13.5733 -12.2165 -12.2165 -11.9435 -11.9435 -11.4782 -11.4782 -0.8662 -0.8662 1.8919 1.8919 2.5369 2.5369 3.6434 3.6434 10.3256 10.3256 11.1841 11.1841 12.7096 12.7096 14.3315 14.3315 14.8014 14.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227-0.8717 ( 1365 PWs) bands (ev): -31.0024 -31.0024 -13.3880 -13.3880 -12.2842 -12.2842 -11.9983 -11.9983 -11.6189 -11.6189 -0.9524 -0.9524 2.2351 2.2351 2.5593 2.5593 3.7789 3.7789 10.4376 10.4376 11.3816 11.3816 12.0868 12.0868 14.5678 14.5678 14.6601 14.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227-0.7167 ( 1366 PWs) bands (ev): -31.0025 -31.0025 -13.3531 -13.3531 -12.3013 -12.3013 -12.0091 -12.0091 -11.6379 -11.6379 -0.9616 -0.9616 2.3038 2.3038 2.5481 2.5481 3.7958 3.7958 10.4422 10.4422 11.3835 11.3835 12.0141 12.0141 14.4712 14.4712 14.6569 14.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227-0.5617 ( 1356 PWs) bands (ev): -31.0017 -31.0017 -13.5301 -13.5301 -12.2297 -12.2297 -11.9556 -11.9556 -11.5167 -11.5167 -0.8955 -0.8955 1.9738 1.9738 2.5502 2.5502 3.6854 3.6854 10.3825 10.3825 11.2704 11.2704 12.5115 12.5115 14.3858 14.3858 14.8285 14.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227-0.4068 ( 1361 PWs) bands (ev): -31.0007 -31.0007 -13.6490 -13.6490 -12.1946 -12.1946 -11.9173 -11.9173 -11.4094 -11.4094 -0.7469 -0.7469 1.7303 1.7303 2.5042 2.5042 3.5015 3.5015 9.8417 9.8417 10.9691 10.9691 13.3737 13.3737 14.3747 14.3747 14.8861 14.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4227-0.2518 ( 1357 PWs) bands (ev): -31.0002 -31.0002 -13.5943 -13.5943 -12.2056 -12.2056 -11.8964 -11.8964 -11.4947 -11.4947 -0.5346 -0.5346 1.7297 1.7297 2.5810 2.5810 3.3173 3.3173 8.7312 8.7312 10.9524 10.9524 14.0656 14.0656 14.4946 14.4946 15.1589 15.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2959 0.0000 ( 1360 PWs) bands (ev): -31.0105 -31.0105 -13.4258 -13.4258 -12.2496 -12.2496 -11.8722 -11.8722 -11.6195 -11.6195 -0.1359 -0.1359 1.6599 1.6599 2.9571 2.9571 3.0325 3.0325 7.9552 7.9552 10.6281 10.6281 13.7054 13.7054 13.7457 13.7457 14.7611 14.7611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2959 0.1550 ( 1354 PWs) bands (ev): -31.0089 -31.0089 -13.5308 -13.5308 -12.2021 -12.2021 -11.8669 -11.8669 -11.5414 -11.5414 -0.2318 -0.2318 1.6228 1.6228 2.7823 2.7823 3.1028 3.1028 8.3314 8.3314 10.5490 10.5490 13.8119 13.8119 14.2657 14.2657 14.7372 14.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2959 0.3099 ( 1353 PWs) bands (ev): -31.0051 -31.0051 -13.6687 -13.6687 -12.1689 -12.1689 -11.8781 -11.8781 -11.3979 -11.3979 -0.4427 -0.4427 1.5501 1.5501 2.5714 2.5714 3.2392 3.2392 9.2257 9.2257 10.4251 10.4251 13.9005 13.9005 14.6744 14.6744 15.2951 15.2951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2959 0.4649 ( 1367 PWs) bands (ev): -31.0009 -31.0009 -13.6584 -13.6584 -12.1907 -12.1907 -11.9134 -11.9134 -11.4012 -11.4012 -0.6413 -0.6413 1.6373 1.6373 2.5063 2.5063 3.4282 3.4282 9.6654 9.6654 10.8683 10.8683 13.5456 13.5456 14.4841 14.4841 15.0208 15.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2959 0.6199 ( 1363 PWs) bands (ev): -30.9979 -30.9979 -13.4948 -13.4948 -12.2634 -12.2634 -11.9719 -11.9719 -11.5419 -11.5419 -0.7637 -0.7637 1.9682 1.9682 2.4819 2.4819 3.5976 3.5976 9.5569 9.5569 11.3884 11.3884 13.0071 13.0071 14.7708 14.7708 15.0493 15.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2959-0.7748 ( 1356 PWs) bands (ev): -30.9969 -30.9969 -13.3690 -13.3690 -12.3362 -12.3362 -12.0095 -12.0095 -11.6138 -11.6138 -0.8029 -0.8029 2.2632 2.2632 2.3770 2.3770 3.6648 3.6648 9.4948 9.4948 11.4616 11.4616 12.7747 12.7747 14.6140 14.6140 15.0475 15.0476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692 0.0969 ( 1351 PWs) bands (ev): -31.0188 -31.0188 -13.4383 -13.4383 -12.2034 -12.2034 -11.8535 -11.8535 -11.6004 -11.6004 -0.2361 -0.2361 1.8258 1.8258 2.9224 2.9224 3.0708 3.0708 8.5660 8.5660 10.0611 10.0611 13.0503 13.0503 13.6672 13.6672 15.0155 15.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8681 0.8681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692 0.2518 ( 1358 PWs) bands (ev): -31.0128 -31.0128 -13.6011 -13.6011 -12.1601 -12.1601 -11.8506 -11.8506 -11.4654 -11.4654 -0.3731 -0.3731 1.7060 1.7060 2.7035 2.7035 3.1291 3.1291 9.1434 9.1434 9.9436 9.9436 13.5193 13.5193 14.5241 14.5241 15.0166 15.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692 0.4068 ( 1361 PWs) bands (ev): -31.0044 -31.0044 -13.6616 -13.6616 -12.1733 -12.1733 -11.8781 -11.8781 -11.4089 -11.4089 -0.5295 -0.5295 1.6449 1.6449 2.5736 2.5736 3.2713 3.2713 9.1572 9.1572 10.5720 10.5720 13.9122 13.9122 14.5185 14.5185 15.2568 15.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692 0.5617 ( 1356 PWs) bands (ev): -30.9968 -30.9968 -13.5454 -13.5454 -12.2374 -12.2374 -11.9267 -11.9267 -11.5370 -11.5370 -0.6347 -0.6347 1.8515 1.8515 2.5145 2.5145 3.4452 3.4452 8.8718 8.8718 11.1477 11.1477 13.8952 13.8952 14.6313 14.6313 15.2254 15.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692 0.7167 ( 1360 PWs) bands (ev): -30.9928 -30.9928 -13.3627 -13.3627 -12.3459 -12.3459 -11.9754 -11.9754 -11.6672 -11.6672 -0.6792 -0.6792 2.1959 2.1959 2.4020 2.4020 3.5533 3.5533 8.7076 8.7076 11.1964 11.1964 13.7569 13.7569 14.7495 14.7495 15.2208 15.2208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692-0.6780 ( 1363 PWs) bands (ev): -30.9934 -30.9934 -13.3995 -13.3995 -12.3210 -12.3210 -11.9666 -11.9666 -11.6470 -11.6470 -0.6732 -0.6732 2.1141 2.1141 2.4415 2.4415 3.5369 3.5369 8.7320 8.7320 11.2022 11.2022 13.7831 13.7831 14.8407 14.8407 15.0966 15.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692-0.5230 ( 1358 PWs) bands (ev): -30.9985 -30.9985 -13.5887 -13.5887 -12.2159 -12.2159 -11.9130 -11.9130 -11.4944 -11.4944 -0.6144 -0.6144 1.7759 1.7759 2.5292 2.5292 3.4042 3.4042 8.9371 8.9371 11.0682 11.0682 13.9236 13.9236 14.5257 14.5257 15.3133 15.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692-0.3680 ( 1355 PWs) bands (ev): -31.0065 -31.0065 -13.6630 -13.6630 -12.1653 -12.1653 -11.8688 -11.8688 -11.4043 -11.4043 -0.4937 -0.4937 1.6388 1.6388 2.5951 2.5951 3.2294 3.2294 9.2202 9.2202 10.3566 10.3566 13.8557 13.8557 14.5978 14.5978 15.2147 15.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692-0.2131 ( 1355 PWs) bands (ev): -31.0147 -31.0147 -13.5631 -13.5631 -12.1657 -12.1657 -11.8483 -11.8483 -11.5019 -11.5019 -0.3329 -0.3329 1.7414 1.7414 2.7560 2.7560 3.1064 3.1064 8.9957 8.9957 9.9457 9.9457 13.3835 13.3835 14.3024 14.3024 15.0195 15.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1692-0.0581 ( 1351 PWs) bands (ev): -31.0195 -31.0195 -13.4082 -13.4082 -12.2168 -12.2168 -11.8568 -11.8568 -11.6187 -11.6187 -0.2175 -0.2175 1.8405 1.8405 2.9595 2.9595 3.0686 3.0686 8.4822 8.4822 10.0898 10.0898 12.9873 12.9873 13.5375 13.5375 15.0125 15.0125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4440 0.4440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636 0.2906 ( 1360 PWs) bands (ev): -31.0080 -31.0080 -13.6572 -13.6572 -12.1633 -12.1633 -11.8627 -11.8627 -11.4033 -11.4033 -0.8846 -0.8846 2.0103 2.0103 2.6023 2.6023 3.4213 3.4213 9.7431 9.7431 10.4730 10.4730 13.4401 13.4401 14.1552 14.1552 14.8448 14.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636 0.4455 ( 1362 PWs) bands (ev): -31.0017 -31.0017 -13.6781 -13.6781 -12.1797 -12.1797 -11.8769 -11.8769 -11.3933 -11.3933 -0.9065 -0.9065 1.9226 1.9226 2.5137 2.5137 3.5145 3.5145 9.6443 9.6443 10.6610 10.6610 13.7877 13.7877 14.2390 14.2390 14.7860 14.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636 0.6005 ( 1350 PWs) bands (ev): -30.9968 -30.9968 -13.5366 -13.5366 -12.2487 -12.2487 -11.9153 -11.9153 -11.5368 -11.5368 -0.8811 -0.8811 2.0938 2.0938 2.4695 2.4695 3.6361 3.6361 9.4811 9.4811 10.3258 10.3258 14.0149 14.0149 14.7153 14.7153 14.9877 14.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636 0.7554 ( 1354 PWs) bands (ev): -30.9947 -30.9947 -13.3949 -13.3949 -12.3348 -12.3348 -11.9483 -11.9483 -11.6298 -11.6298 -0.8585 -0.8585 2.2865 2.2865 2.4209 2.4209 3.7037 3.7037 9.4204 9.4204 10.0574 10.0574 13.9783 13.9783 14.5748 14.5748 14.9045 14.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8965 0.8965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636 0.9104 ( 1352 PWs) bands (ev): -30.9959 -30.9959 -13.4899 -13.4899 -12.2744 -12.2744 -11.9266 -11.9266 -11.5725 -11.5725 -0.8730 -0.8730 2.1541 2.1541 2.4586 2.4586 3.6615 3.6615 9.4554 9.4554 10.2276 10.2276 14.0110 14.0110 14.7752 14.7753 14.9283 14.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636-0.4843 ( 1355 PWs) bands (ev): -31.0003 -31.0003 -13.6553 -13.6553 -12.1914 -12.1914 -11.8845 -11.8845 -11.4208 -11.4208 -0.9031 -0.9031 1.9456 1.9456 2.5005 2.5005 3.5450 3.5450 9.5978 9.5978 10.6138 10.6138 13.8726 13.8726 14.3288 14.3288 14.8162 14.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636-0.3293 ( 1360 PWs) bands (ev): -31.0064 -31.0064 -13.6791 -13.6791 -12.1627 -12.1627 -11.8636 -11.8636 -11.3825 -11.3825 -0.8953 -0.8953 1.9637 1.9637 2.5734 2.5734 3.4391 3.4391 9.7487 9.7487 10.5501 10.5501 13.5667 13.5667 14.1170 14.1170 14.7848 14.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636-0.1743 ( 1356 PWs) bands (ev): -31.0121 -31.0121 -13.5448 -13.5448 -12.1875 -12.1875 -11.8719 -11.8719 -11.5029 -11.5029 -0.8423 -0.8423 2.1849 2.1849 2.7217 2.7217 3.3889 3.3889 9.5226 9.5226 10.3878 10.3878 12.9885 12.9885 14.1472 14.1472 14.6110 14.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636-0.0194 ( 1359 PWs) bands (ev): -31.0148 -31.0148 -13.4154 -13.4154 -12.2429 -12.2429 -11.8922 -11.8922 -11.5867 -11.5867 -0.8052 -0.8052 2.3123 2.3123 2.8663 2.8663 3.3745 3.3745 9.2502 9.2502 10.4346 10.4346 12.6526 12.6526 13.7209 13.7209 14.5025 14.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0636 0.1356 ( 1358 PWs) bands (ev): -31.0132 -31.0132 -13.5015 -13.5015 -12.2029 -12.2029 -11.8780 -11.8780 -11.5350 -11.5350 -0.8287 -0.8287 2.2349 2.2349 2.7685 2.7685 3.3832 3.3832 9.4245 9.4245 10.3994 10.3994 12.8608 12.8608 14.0291 14.0291 14.5396 14.5396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0632 0.3874 ( 1358 PWs) bands (ev): -31.0033 -31.0033 -13.6057 -13.6057 -12.2038 -12.2038 -11.8894 -11.8894 -11.4521 -11.4521 -0.9679 -0.9679 2.0774 2.0774 2.5562 2.5562 3.6007 3.6007 9.8166 9.8166 10.5106 10.5106 13.5046 13.5046 14.1161 14.1161 14.8874 14.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0632 0.5424 ( 1355 PWs) bands (ev): -30.9954 -30.9954 -13.5151 -13.5151 -12.2527 -12.2527 -11.9153 -11.9153 -11.5697 -11.5697 -0.8700 -0.8700 2.1279 2.1279 2.4646 2.4646 3.6478 3.6478 9.5204 9.5204 9.8773 9.8773 14.3544 14.3544 14.8100 14.8100 15.0374 15.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0632 0.6973 ( 1360 PWs) bands (ev): -30.9908 -30.9908 -13.3254 -13.3254 -12.3386 -12.3386 -11.9878 -11.9878 -11.7048 -11.7048 -0.7801 -0.7801 2.2619 2.2619 2.4604 2.4604 3.7053 3.7053 9.2190 9.2190 9.4870 9.4870 14.6343 14.6343 14.7964 14.7964 15.1304 15.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0632-0.2324 ( 1355 PWs) bands (ev): -31.0117 -31.0117 -13.5130 -13.5130 -12.1935 -12.1935 -11.8935 -11.8935 -11.5340 -11.5340 -1.0097 -1.0097 2.3021 2.3021 2.7019 2.7019 3.5980 3.5980 10.0763 10.0763 10.5987 10.5987 12.5197 12.5197 14.1842 14.1842 14.6808 14.6808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6835 0.6835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0632-0.0775 ( 1362 PWs) bands (ev): -31.0171 -31.0171 -13.3349 -13.3349 -12.2363 -12.2363 -11.9226 -11.9226 -11.6711 -11.6711 -1.0114 -1.0114 2.5871 2.5871 2.8423 2.8423 3.6140 3.6140 10.0952 10.0952 10.5122 10.5122 11.8573 11.8573 13.7735 13.7735 14.6471 14.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3498 0.3498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900 0.4843 ( 1354 PWs) bands (ev): -30.9953 -30.9953 -13.4471 -13.4471 -12.2998 -12.2998 -11.9367 -11.9367 -11.6011 -11.6011 -0.8661 -0.8661 2.2103 2.2103 2.4464 2.4464 3.6820 3.6820 9.4360 9.4360 10.1472 10.1472 13.9987 13.9987 14.7171 14.7171 14.8875 14.8875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900 0.6392 ( 1360 PWs) bands (ev): -30.9885 -30.9885 -13.2458 -13.2458 -12.3622 -12.3622 -12.0346 -12.0346 -11.7587 -11.7587 -0.7004 -0.7004 2.2526 2.2526 2.5030 2.5030 3.6611 3.6611 8.5977 8.5977 9.9231 9.9231 14.6185 14.6185 15.0189 15.0189 15.3519 15.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900 0.7942 ( 1367 PWs) bands (ev): -30.9865 -30.9865 -13.1133 -13.1133 -12.4135 -12.4135 -12.1305 -12.1305 -11.7898 -11.7898 -0.6394 -0.6394 2.2418 2.2418 2.5854 2.5854 3.6620 3.6620 8.3340 8.3340 9.8591 9.8591 14.4416 14.4416 15.3555 15.3555 15.3827 15.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900 0.9491 ( 1360 PWs) bands (ev): -30.9898 -30.9898 -13.3055 -13.3055 -12.3444 -12.3444 -11.9945 -11.9945 -11.7302 -11.7302 -0.7368 -0.7368 2.2540 2.2540 2.4659 2.4659 3.6626 3.6626 8.7656 8.7656 9.9650 9.9650 14.6921 14.6921 14.8203 14.8203 15.3241 15.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900 1.1041 ( 1355 PWs) bands (ev): -30.9976 -30.9976 -13.4727 -13.4727 -12.2869 -12.2869 -11.9327 -11.9327 -11.5661 -11.5661 -0.9091 -0.9091 2.1967 2.1967 2.4724 2.4724 3.6941 3.6941 9.6841 9.6841 10.2277 10.2277 13.6782 13.6782 14.5856 14.5856 14.7727 14.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900-0.2906 ( 1360 PWs) bands (ev): -31.0072 -31.0072 -13.4440 -13.4440 -12.2500 -12.2500 -11.9383 -11.9383 -11.5747 -11.5747 -1.0439 -1.0439 2.3175 2.3175 2.6413 2.6413 3.7628 3.7628 10.3840 10.3840 10.7036 10.7036 12.3798 12.3798 14.1634 14.1634 14.4811 14.4811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900-0.1356 ( 1369 PWs) bands (ev): -31.0149 -31.0149 -13.2523 -13.2523 -12.2595 -12.2595 -11.9569 -11.9569 -11.7606 -11.7606 -1.1083 -1.1083 2.6570 2.6570 2.8194 2.8194 3.8292 3.8292 10.6588 10.6588 10.8930 10.8930 11.4084 11.4084 13.8923 13.8923 14.5484 14.5484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900 0.0194 ( 1370 PWs) bands (ev): -31.0173 -31.0173 -13.1380 -13.1380 -12.2926 -12.2926 -11.9784 -11.9784 -11.8373 -11.8373 -1.1228 -1.1228 2.8195 2.8195 2.8798 2.8798 3.8502 3.8502 10.7503 10.7503 10.8635 10.8635 11.1029 11.1029 13.5915 13.5915 14.3408 14.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900 0.1743 ( 1367 PWs) bands (ev): -31.0133 -31.0133 -13.3069 -13.3069 -12.2510 -12.2510 -11.9505 -11.9505 -11.7124 -11.7124 -1.0979 -1.0979 2.5700 2.5700 2.7811 2.7811 3.8157 3.8157 10.6069 10.6069 10.8903 10.8903 11.5994 11.5994 14.0145 14.0145 14.6412 14.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1900 0.3293 ( 1358 PWs) bands (ev): -31.0048 -31.0048 -13.4705 -13.4705 -12.2562 -12.2562 -11.9355 -11.9355 -11.5488 -11.5488 -1.0170 -1.0170 2.2580 2.2580 2.5935 2.5935 3.7438 3.7438 10.2732 10.2732 10.5727 10.5727 12.6906 12.6906 14.2028 14.2028 14.5415 14.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168 0.5811 ( 1356 PWs) bands (ev): -30.9888 -30.9888 -13.2428 -13.2428 -12.3897 -12.3897 -11.9974 -11.9974 -11.7775 -11.7775 -0.6420 -0.6420 2.2495 2.2495 2.4962 2.4962 3.5623 3.5623 8.3045 8.3045 10.5909 10.5909 14.6207 14.6207 14.6711 14.6711 15.3887 15.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168 0.7361 ( 1356 PWs) bands (ev): -30.9850 -30.9850 -12.9930 -12.9930 -12.4753 -12.4753 -12.1771 -12.1771 -11.8410 -11.8410 -0.4990 -0.4990 2.1878 2.1878 2.7277 2.7277 3.4872 3.4872 7.7151 7.7151 10.4884 10.4884 14.3570 14.3570 15.4100 15.4100 15.5064 15.5064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168 0.8910 ( 1351 PWs) bands (ev): -30.9863 -30.9863 -13.1081 -13.1081 -12.4289 -12.4289 -12.0913 -12.0913 -11.8289 -11.8289 -0.5509 -0.5509 2.2082 2.2082 2.6367 2.6367 3.5148 3.5148 7.9182 7.9182 10.5236 10.5236 14.4774 14.4774 15.1780 15.1780 15.4269 15.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168 1.0460 ( 1352 PWs) bands (ev): -30.9923 -30.9923 -13.3470 -13.3470 -12.3579 -12.3579 -11.9659 -11.9659 -11.6800 -11.6800 -0.7525 -0.7525 2.3123 2.3123 2.3634 2.3634 3.6234 3.6234 8.8363 8.8363 10.6843 10.6843 14.0221 14.0221 14.6665 14.6665 15.2832 15.2832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168 1.2010 ( 1356 PWs) bands (ev): -31.0012 -31.0012 -13.3994 -13.3994 -12.3072 -12.3072 -11.9779 -11.9779 -11.5919 -11.5919 -0.9611 -0.9611 2.3027 2.3027 2.4977 2.4977 3.7683 3.7683 10.0970 10.0970 10.9088 10.9089 12.5991 12.5991 14.4053 14.4053 14.6225 14.6225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3204 0.3204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168-0.1937 ( 1375 PWs) bands (ev): -31.0097 -31.0097 -13.2412 -13.2412 -12.2936 -12.2936 -11.9940 -11.9940 -11.7572 -11.7572 -1.0947 -1.0947 2.5703 2.5703 2.7177 2.7177 3.9030 3.9030 11.0282 11.0282 11.0581 11.0581 11.4509 11.4509 14.0571 14.0571 14.6061 14.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168-0.0387 ( 1376 PWs) bands (ev): -31.0141 -31.0141 -13.0250 -13.0250 -12.3408 -12.3408 -12.0045 -12.0045 -11.9473 -11.9473 -1.1474 -1.1474 2.8391 2.8391 2.8616 2.8616 3.9727 3.9727 10.7202 10.7202 11.2755 11.2755 11.2914 11.2914 13.6477 13.6477 14.3109 14.3109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168 0.1162 ( 1375 PWs) bands (ev): -31.0126 -31.0126 -13.1191 -13.1191 -12.3120 -12.3120 -11.9980 -11.9980 -11.8756 -11.8756 -1.1303 -1.1303 2.7374 2.7374 2.8066 2.8066 3.9487 3.9487 10.8968 10.8968 11.2154 11.2154 11.2833 11.2833 13.8388 13.8388 14.4814 14.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168 0.2712 ( 1370 PWs) bands (ev): -31.0057 -31.0057 -13.3425 -13.3425 -12.2936 -12.2936 -11.9877 -11.9877 -11.6490 -11.6490 -1.0387 -1.0387 2.4067 2.4067 2.6091 2.6091 3.8405 3.8405 10.6519 10.6519 11.0105 11.0105 11.9519 11.9519 14.2288 14.2288 14.5018 14.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3168 0.4261 ( 1353 PWs) bands (ev): -30.9966 -30.9966 -13.4015 -13.4015 -12.3299 -12.3299 -11.9677 -11.9677 -11.6043 -11.6043 -0.8634 -0.8634 2.2887 2.2887 2.3963 2.3963 3.6937 3.6937 9.4588 9.4588 10.7944 10.7944 13.3099 13.3099 14.5789 14.5789 14.9023 14.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707-0.0969 ( 1356 PWs) bands (ev): -30.9875 -30.9875 -13.1418 -13.1418 -12.3854 -12.3854 -12.0569 -12.0569 -11.8637 -11.8637 -0.3949 -0.3949 2.0735 2.0735 2.7707 2.7707 3.3133 3.3133 7.5160 7.5160 11.0694 11.0694 14.4162 14.4162 15.1353 15.1353 15.2368 15.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707 0.0581 ( 1361 PWs) bands (ev): -30.9870 -30.9870 -13.0940 -13.0940 -12.3990 -12.3990 -12.0985 -12.0985 -11.8697 -11.8697 -0.3656 -0.3656 2.0671 2.0671 2.8344 2.8344 3.2790 3.2790 7.4068 7.4068 11.0571 11.0571 14.3402 14.3402 15.1965 15.1965 15.3262 15.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707 0.2131 ( 1355 PWs) bands (ev): -30.9904 -30.9904 -13.3150 -13.3150 -12.3446 -12.3446 -11.9642 -11.9642 -11.7581 -11.7581 -0.5465 -0.5465 2.1031 2.1031 2.5363 2.5363 3.4423 3.4423 8.1321 8.1321 11.1381 11.1381 14.4080 14.4080 14.7578 14.7578 15.1532 15.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707 0.3680 ( 1361 PWs) bands (ev): -30.9968 -30.9968 -13.4358 -13.4358 -12.3000 -12.3000 -11.9800 -11.9800 -11.5838 -11.5838 -0.7974 -0.7974 2.1232 2.1232 2.4446 2.4446 3.6351 3.6351 9.4160 9.4160 11.2769 11.2769 13.0906 13.0906 14.7970 14.7970 14.9555 14.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707 0.5230 ( 1368 PWs) bands (ev): -31.0041 -31.0041 -13.3474 -13.3474 -12.2841 -12.2841 -12.0016 -12.0016 -11.6633 -11.6633 -0.9927 -0.9927 2.3055 2.3055 2.6088 2.6088 3.8224 3.8224 10.7237 10.7237 11.4098 11.4098 11.7972 11.7972 14.5092 14.5092 14.6122 14.6122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707-0.8717 ( 1373 PWs) bands (ev): -31.0093 -31.0093 -13.1207 -13.1207 -12.3205 -12.3205 -12.0118 -12.0118 -11.8886 -11.8886 -1.0939 -1.0939 2.6380 2.6380 2.7682 2.7682 3.9483 3.9483 10.8983 10.8983 11.3945 11.3945 11.5458 11.5458 14.1154 14.1154 14.5586 14.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707-0.7167 ( 1374 PWs) bands (ev): -31.0099 -31.0099 -13.0740 -13.0740 -12.3352 -12.3352 -12.0176 -12.0176 -11.9226 -11.9226 -1.1048 -1.1048 2.6982 2.6982 2.7837 2.7837 3.9637 3.9637 10.8003 10.8003 11.4465 11.4465 11.5540 11.5540 13.9959 13.9959 14.5011 14.5011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707-0.5617 ( 1372 PWs) bands (ev): -31.0057 -31.0057 -13.2967 -13.2967 -12.2877 -12.2877 -12.0041 -12.0041 -11.7183 -11.7183 -1.0269 -1.0269 2.3880 2.3880 2.6572 2.6572 3.8620 3.8620 10.9602 10.9602 11.4027 11.4027 11.5721 11.5721 14.4505 14.4505 14.6153 14.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707-0.4068 ( 1363 PWs) bands (ev): -30.9987 -30.9987 -13.4334 -13.4334 -12.2922 -12.2922 -11.9870 -11.9870 -11.5778 -11.5778 -0.8542 -0.8542 2.1427 2.1427 2.4740 2.4740 3.6843 3.6843 9.7686 9.7686 11.3139 11.3139 12.7432 12.7432 14.7346 14.7346 14.8302 14.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5707-0.2518 ( 1360 PWs) bands (ev): -30.9918 -30.9918 -13.3627 -13.3627 -12.3322 -12.3322 -11.9625 -11.9625 -11.6997 -11.6997 -0.6090 -0.6090 2.1109 2.1109 2.4768 2.4768 3.4889 3.4889 8.4168 8.4168 11.1695 11.1695 14.1108 14.1108 14.8140 14.8140 15.1273 15.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4439 0.0000 ( 1364 PWs) bands (ev): -30.9923 -30.9923 -13.2436 -13.2436 -12.3288 -12.3288 -11.9679 -11.9679 -11.8435 -11.8435 -0.2551 -0.2551 1.8753 1.8753 2.9442 2.9442 3.1152 3.1152 7.3668 7.3668 11.2353 11.2353 14.2049 14.2049 14.8673 14.8674 15.0196 15.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4439 0.1550 ( 1357 PWs) bands (ev): -30.9933 -30.9933 -13.3707 -13.3707 -12.2882 -12.2882 -11.9266 -11.9266 -11.7543 -11.7543 -0.3691 -0.3691 1.8708 1.8708 2.7048 2.7048 3.2654 3.2654 7.7955 7.7955 11.2521 11.2521 14.4722 14.4722 14.8115 14.8115 14.8230 14.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4439 0.3099 ( 1363 PWs) bands (ev): -30.9964 -30.9964 -13.5256 -13.5256 -12.2484 -12.2484 -11.9421 -11.9421 -11.5471 -11.5471 -0.6168 -0.6168 1.8507 1.8507 2.4971 2.4971 3.4586 3.4586 8.9070 8.9070 11.2915 11.2915 13.7209 13.7209 14.7180 14.7180 15.1997 15.1997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4439 0.4649 ( 1363 PWs) bands (ev): -31.0007 -31.0007 -13.5122 -13.5122 -12.2414 -12.2414 -11.9677 -11.9677 -11.5289 -11.5289 -0.8484 -0.8484 1.9567 1.9567 2.5360 2.5360 3.6642 3.6642 10.2394 10.2394 11.3537 11.3537 12.5248 12.5248 14.5253 14.5253 14.9181 14.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4439 0.6199 ( 1374 PWs) bands (ev): -31.0047 -31.0047 -13.3318 -13.3318 -12.2770 -12.2770 -11.9969 -11.9969 -11.7008 -11.7008 -0.9916 -0.9916 2.2871 2.2871 2.6507 2.6507 3.8316 3.8316 11.0174 11.0174 11.5201 11.5201 11.5522 11.5522 14.5870 14.5878 14.7976 14.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4439-0.7748 ( 1378 PWs) bands (ev): -31.0063 -31.0063 -13.1897 -13.1897 -12.3247 -12.3247 -12.0355 -12.0355 -11.7935 -11.7935 -1.0379 -1.0379 2.5313 2.5313 2.6629 2.6629 3.8969 3.8969 11.1456 11.1456 11.1845 11.1845 11.6114 11.6114 14.2316 14.2316 14.7360 14.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171 0.0969 ( 1363 PWs) bands (ev): -31.0002 -31.0002 -13.4333 -13.4333 -12.2629 -12.2629 -11.8983 -11.8983 -11.6580 -11.6580 -0.3501 -0.3501 1.7891 1.7891 2.8331 2.8331 3.1663 3.1663 7.9134 7.9134 10.9865 10.9865 14.1720 14.1720 14.4311 14.4311 14.5656 14.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171 0.2518 ( 1357 PWs) bands (ev): -31.0002 -31.0002 -13.5943 -13.5943 -12.2056 -12.2056 -11.8964 -11.8964 -11.4947 -11.4947 -0.5346 -0.5346 1.7297 1.7297 2.5810 2.5810 3.3173 3.3173 8.7312 8.7312 10.9524 10.9524 14.0656 14.0656 14.4946 14.4946 15.1589 15.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171 0.4068 ( 1361 PWs) bands (ev): -31.0007 -31.0007 -13.6490 -13.6490 -12.1946 -12.1946 -11.9173 -11.9173 -11.4094 -11.4094 -0.7469 -0.7469 1.7303 1.7303 2.5042 2.5042 3.5015 3.5015 9.8417 9.8417 10.9691 10.9691 13.3737 13.3737 14.3747 14.3747 14.8861 14.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171 0.5617 ( 1356 PWs) bands (ev): -31.0017 -31.0017 -13.5301 -13.5301 -12.2297 -12.2297 -11.9556 -11.9556 -11.5167 -11.5167 -0.8955 -0.8955 1.9738 1.9738 2.5502 2.5502 3.6854 3.6854 10.3825 10.3825 11.2704 11.2704 12.5115 12.5115 14.3858 14.3858 14.8285 14.8285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171 0.7167 ( 1366 PWs) bands (ev): -31.0025 -31.0025 -13.3531 -13.3531 -12.3013 -12.3013 -12.0091 -12.0091 -11.6379 -11.6379 -0.9616 -0.9616 2.3038 2.3038 2.5481 2.5481 3.7958 3.7958 10.4422 10.4422 11.3835 11.3835 12.0141 12.0141 14.4712 14.4712 14.6569 14.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171-0.6780 ( 1365 PWs) bands (ev): -31.0024 -31.0024 -13.3880 -13.3880 -12.2842 -12.2842 -11.9983 -11.9983 -11.6189 -11.6189 -0.9524 -0.9524 2.2351 2.2351 2.5593 2.5593 3.7789 3.7789 10.4376 10.4376 11.3816 11.3816 12.0868 12.0868 14.5678 14.5678 14.6601 14.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171-0.5230 ( 1356 PWs) bands (ev): -31.0014 -31.0014 -13.5733 -13.5733 -12.2165 -12.2165 -11.9435 -11.9435 -11.4782 -11.4782 -0.8662 -0.8662 1.8919 1.8919 2.5369 2.5369 3.6434 3.6434 10.3256 10.3256 11.1841 11.1841 12.7096 12.7096 14.3315 14.3315 14.8014 14.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171-0.3680 ( 1361 PWs) bands (ev): -31.0005 -31.0005 -13.6519 -13.6519 -12.1929 -12.1929 -11.9108 -11.9108 -11.4116 -11.4116 -0.6977 -0.6977 1.7109 1.7109 2.5054 2.5054 3.4531 3.4531 9.5788 9.5788 10.9469 10.9469 13.5862 13.5862 14.4140 14.4140 14.9924 14.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171-0.2131 ( 1364 PWs) bands (ev): -31.0002 -31.0002 -13.5573 -13.5573 -12.2163 -12.2163 -11.8941 -11.8941 -11.5389 -11.5389 -0.4805 -0.4805 1.7474 1.7474 2.6334 2.6334 3.2766 3.2766 8.4756 8.4756 10.9620 10.9620 14.1562 14.1562 14.5124 14.5124 14.9317 14.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3171-0.0581 ( 1358 PWs) bands (ev): -31.0002 -31.0002 -13.4029 -13.4029 -12.2773 -12.2773 -11.9019 -11.9019 -11.6802 -11.6802 -0.3250 -0.3250 1.7960 1.7960 2.8923 2.8923 3.1337 3.1337 7.8130 7.8130 10.9910 10.9910 14.0954 14.0954 14.4043 14.4043 14.5692 14.5692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904 0.1937 ( 1359 PWs) bands (ev): -31.0067 -31.0067 -13.5918 -13.5918 -12.1912 -12.1912 -11.8701 -11.8701 -11.4761 -11.4761 -0.6316 -0.6316 1.8902 1.8902 2.6776 2.6776 3.2751 3.2751 8.9249 8.9249 10.5735 10.5735 13.7556 13.7556 14.2777 14.2777 14.7084 14.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904 0.3487 ( 1365 PWs) bands (ev): -31.0037 -31.0037 -13.7044 -13.7044 -12.1647 -12.1647 -11.8745 -11.8745 -11.3586 -11.3586 -0.7692 -0.7692 1.7686 1.7686 2.5273 2.5273 3.3960 3.3960 9.6632 9.6632 10.6049 10.6049 13.7664 13.7664 14.2949 14.2949 14.8409 14.8409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904 0.5036 ( 1358 PWs) bands (ev): -31.0009 -31.0009 -13.6538 -13.6538 -12.1918 -12.1918 -11.9056 -11.9056 -11.4082 -11.4082 -0.8661 -0.8661 1.8522 1.8522 2.5028 2.5028 3.5575 3.5575 9.8514 9.8514 10.9433 10.9433 13.4494 13.4494 14.2491 14.2491 14.7423 14.7423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904 0.6586 ( 1361 PWs) bands (ev): -30.9992 -30.9992 -13.4811 -13.4811 -12.2730 -12.2730 -11.9547 -11.9547 -11.5475 -11.5475 -0.9072 -0.9072 2.1415 2.1415 2.4868 2.4868 3.6942 3.6942 9.7988 9.7988 10.9114 10.9114 13.0676 13.0676 14.6166 14.6166 14.8246 14.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904 0.8136 ( 1356 PWs) bands (ev): -30.9989 -30.9989 -13.4166 -13.4166 -12.3123 -12.3123 -11.9705 -11.9705 -11.5841 -11.5841 -0.9137 -0.9137 2.2638 2.2638 2.4531 2.4531 3.7267 3.7267 9.7845 9.7845 10.8582 10.8582 12.9638 12.9638 14.5253 14.5253 14.7426 14.7426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904-0.5811 ( 1351 PWs) bands (ev): -30.9999 -30.9999 -13.5728 -13.5728 -12.2262 -12.2262 -11.9298 -11.9298 -11.4812 -11.4812 -0.8923 -0.8923 1.9869 1.9869 2.5017 2.5017 3.6346 3.6346 9.8255 9.8255 10.9700 10.9700 13.2482 13.2482 14.4484 14.4484 14.8290 14.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904-0.4261 ( 1363 PWs) bands (ev): -31.0022 -31.0022 -13.7011 -13.7011 -12.1719 -12.1719 -11.8869 -11.8869 -11.3602 -11.3602 -0.8253 -0.8253 1.7746 1.7746 2.5059 2.5059 3.4745 3.4745 9.8313 9.8313 10.7806 10.7806 13.6254 13.6254 14.2301 14.2301 14.7310 14.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904-0.2712 ( 1362 PWs) bands (ev): -31.0053 -31.0053 -13.6644 -13.6644 -12.1705 -12.1705 -11.8687 -11.8687 -11.4041 -11.4041 -0.7013 -0.7013 1.8194 1.8194 2.5822 2.5822 3.3288 3.3288 9.3146 9.3146 10.5521 10.5521 13.8159 13.8159 14.3122 14.3122 15.0832 15.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904-0.1162 ( 1360 PWs) bands (ev): -31.0078 -31.0078 -13.5095 -13.5095 -12.2248 -12.2248 -11.8773 -11.8773 -11.5426 -11.5426 -0.5735 -0.5735 1.9468 1.9468 2.7946 2.7946 3.2329 3.2329 8.6152 8.6152 10.6081 10.6081 13.6530 13.6530 14.0867 14.0867 14.4771 14.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1904 0.0387 ( 1359 PWs) bands (ev): -31.0084 -31.0084 -13.4525 -13.4525 -12.2543 -12.2543 -11.8842 -11.8842 -11.5794 -11.5794 -0.5404 -0.5404 1.9757 1.9757 2.8825 2.8825 3.2035 3.2035 8.4471 8.4471 10.6299 10.6299 13.5832 13.5832 13.8743 13.8743 14.4489 14.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0848-0.3874 ( 1352 PWs) bands (ev): -31.0029 -31.0029 -13.7298 -13.7298 -12.1607 -12.1607 -11.8675 -11.8675 -11.3310 -11.3310 -1.0076 -1.0076 1.9086 1.9086 2.5029 2.5029 3.5571 3.5571 9.9946 9.9946 10.8475 10.8475 13.5127 13.5127 14.0905 14.0905 14.4498 14.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0848-0.2324 ( 1359 PWs) bands (ev): -31.0032 -31.0032 -13.6463 -13.6463 -12.1879 -12.1879 -11.8819 -11.8819 -11.4160 -11.4160 -0.9800 -0.9800 2.0271 2.0271 2.5370 2.5370 3.5869 3.5869 9.8797 9.8797 10.5883 10.5883 13.5586 13.5586 14.0912 14.0912 14.7698 14.7698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0848-0.0775 ( 1356 PWs) bands (ev): -31.0036 -31.0036 -13.4850 -13.4850 -12.2653 -12.2653 -11.9121 -11.9121 -11.5376 -11.5376 -0.9370 -0.9370 2.2010 2.2010 2.6182 2.6182 3.6384 3.6384 9.6256 9.6256 10.3820 10.3820 13.3159 13.3159 14.1337 14.1337 14.4550 14.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2115-0.2906 ( 1355 PWs) bands (ev): -31.0003 -31.0003 -13.6553 -13.6553 -12.1914 -12.1914 -11.8845 -11.8845 -11.4209 -11.4209 -0.9031 -0.9031 1.9460 1.9460 2.5001 2.5001 3.5450 3.5450 9.5969 9.5969 10.6149 10.6149 13.8727 13.8727 14.3290 14.3290 14.8157 14.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2115-0.1356 ( 1363 PWs) bands (ev): -30.9984 -30.9984 -13.4998 -13.4998 -12.2557 -12.2557 -11.9069 -11.9069 -11.5716 -11.5716 -0.7836 -0.7836 2.0564 2.0564 2.6039 2.6039 3.5236 3.5236 8.9136 8.9136 10.4426 10.4426 14.1555 14.1555 14.4112 14.4112 14.6703 14.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2115 0.0194 ( 1356 PWs) bands (ev): -30.9979 -30.9979 -13.4114 -13.4114 -12.3044 -12.3044 -11.9253 -11.9253 -11.6281 -11.6281 -0.7387 -0.7387 2.0899 2.0899 2.6803 2.6803 3.5248 3.5248 8.6811 8.6811 10.4023 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1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4651-0.2518 ( 1360 PWs) bands (ev): -30.9918 -30.9918 -13.3627 -13.3627 -12.3322 -12.3322 -11.9625 -11.9625 -11.6997 -11.6997 -0.6090 -0.6090 2.1109 2.1109 2.4768 2.4768 3.4889 3.4889 8.4168 8.4168 11.1695 11.1695 14.1108 14.1108 14.8140 14.8140 15.1273 15.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4224-0.7748 ( 1338 PWs) bands (ev): -30.9848 -30.9848 -12.9238 -12.9238 -12.4983 -12.4983 -12.1862 -12.1862 -11.8986 -11.8986 -0.2896 -0.2896 2.1065 2.1065 2.9209 2.9209 3.1840 3.1840 7.1481 7.1481 11.2226 11.2226 14.2768 14.2768 15.3967 15.3967 15.5371 15.5371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4224-0.6199 ( 1342 PWs) bands (ev): -30.9870 -30.9870 -13.1379 -13.1379 -12.4208 -12.4208 -12.0211 -12.0211 -11.8759 -11.8759 -0.4107 -0.4107 2.1493 2.1493 2.6401 2.6401 3.3476 3.3476 7.5945 7.5945 11.2704 11.2704 14.5274 14.5274 14.8674 14.8674 15.3648 15.3649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4224-0.4649 ( 1364 PWs) bands (ev): -30.9930 -30.9930 -13.3443 -13.3443 -12.3591 -12.3591 -11.9916 -11.9916 -11.6647 -11.6647 -0.6722 -0.6722 2.2806 2.2806 2.3128 2.3128 3.5581 3.5581 8.7619 8.7619 11.3916 11.3916 13.5143 13.5143 14.7011 14.7011 15.2984 15.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4224-0.3099 ( 1368 PWs) bands (ev): -31.0009 -31.0009 -13.3360 -13.3360 -12.3207 -12.3207 -12.0246 -12.0246 -11.6392 -11.6392 -0.9154 -0.9154 2.3118 2.3118 2.4914 2.4914 3.7670 3.7670 10.2325 10.2325 11.5312 11.5312 12.0684 12.0684 14.4751 14.4751 14.7857 14.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4224-0.1550 ( 1374 PWs) bands (ev): -31.0077 -31.0077 -13.1238 -13.1238 -12.3344 -12.3344 -12.0357 -12.0357 -11.8610 -11.8610 -1.0658 -1.0658 2.6153 2.6153 2.7151 2.7151 3.9301 3.9301 10.9604 10.9604 11.3491 11.3491 11.6328 11.6328 14.1373 14.1373 14.7416 14.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4224-1.5496 ( 1364 PWs) bands (ev): -31.0103 -31.0103 -12.9289 -12.9289 -12.3961 -12.3961 -12.0419 -12.0419 -12.0158 -12.0158 -1.1144 -1.1144 2.8047 2.8047 2.8259 2.8259 3.9924 3.9924 10.5404 10.5404 11.6596 11.6596 11.6753 11.6753 13.8102 13.8102 14.3698 14.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 10.0867 ev ! total energy = -116.09381087 Ry Harris-Foulkes estimate = -116.09381087 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -29.12747161 Ry hartree contribution = 23.54194168 Ry xc contribution = -23.72202912 Ry ewald contribution = -86.78617039 Ry smearing contrib. (-TS) = -0.00008143 Ry convergence has been achieved in 11 iterations Writing output data file CaN2.save init_run : 2.20s CPU 2.37s WALL ( 1 calls) electrons : 107.40s CPU 118.58s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.18s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 95.71s CPU 106.46s WALL ( 11 calls) sum_band : 11.43s CPU 11.75s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.03s WALL ( 12 calls) newd : 0.20s CPU 0.23s WALL ( 12 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.25s WALL ( 6693 calls) cegterg : 93.43s CPU 96.10s WALL ( 3201 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.63s WALL ( 3201 calls) addusdens : 0.12s CPU 0.11s WALL ( 11 calls) Called by *egterg: h_psi : 41.15s CPU 42.61s WALL ( 16999 calls) s_psi : 1.60s CPU 1.68s WALL ( 16999 calls) g_psi : 0.13s CPU 0.09s WALL ( 13507 calls) cdiaghg : 45.87s CPU 46.68s WALL ( 16708 calls) cegterg:over : 2.38s CPU 2.40s WALL ( 13507 calls) cegterg:upda : 1.70s CPU 1.90s WALL ( 13507 calls) cegterg:last : 0.52s CPU 0.63s WALL ( 3227 calls) cdiaghg:chol : 2.37s CPU 2.37s WALL ( 16708 calls) cdiaghg:inve : 0.79s CPU 0.77s WALL ( 16708 calls) cdiaghg:para : 3.04s CPU 3.09s WALL ( 33416 calls) Called by h_psi: h_psi:vloc : 37.14s CPU 38.39s WALL ( 16999 calls) h_psi:vnl : 3.96s CPU 4.15s WALL ( 16999 calls) add_vuspsi : 2.06s CPU 2.17s WALL ( 16999 calls) General routines calbec : 2.34s CPU 2.46s WALL ( 20200 calls) fft : 0.09s CPU 0.07s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 39.96s CPU 41.19s WALL ( 1218560 calls) interpolate : 0.03s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 24.74s CPU 25.61s WALL ( 1219008 calls) PWSCF : 1m55.40s CPU 2m16.19s WALL This run was terminated on: 16:51: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=