Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:21:15 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 29 13 4 603 176 35 Max 30 14 5 606 188 38 Sum 1053 475 155 21759 6533 1297 bravais-lattice index = 14 lattice parameter (alat) = 8.1171 a.u. unit-cell volume = 342.1012 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.117138 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.560862 celldm(5)= 0.560862 celldm(6)= 0.560862 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.560862 0.827910 0.000000 ) a(3) = ( 0.560862 0.297491 0.772615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.677443 -0.465081 ) b(2) = ( 0.000000 1.207861 -0.465081 ) b(3) = ( 0.000000 0.000000 1.294306 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1617883), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3235766), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4853649), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6471532), wk = 0.0019531 k( 6) = ( 0.0000000 0.1509827 -0.0581351), wk = 0.0039062 k( 7) = ( 0.0000000 0.1509827 0.1036532), wk = 0.0039062 k( 8) = ( 0.0000000 0.1509827 0.2654415), wk = 0.0039062 k( 9) = ( 0.0000000 0.1509827 0.4272298), wk = 0.0039062 k( 10) = ( 0.0000000 0.1509827 -0.7052883), wk = 0.0039062 k( 11) = ( 0.0000000 0.1509827 -0.5435000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1509827 -0.3817117), wk = 0.0039062 k( 13) = ( 0.0000000 0.1509827 -0.2199234), wk = 0.0039062 k( 14) = ( 0.0000000 0.3019653 -0.1162702), wk = 0.0039062 k( 15) = ( 0.0000000 0.3019653 0.0455181), wk = 0.0039062 k( 16) = ( 0.0000000 0.3019653 0.2073064), wk = 0.0039062 k( 17) = ( 0.0000000 0.3019653 0.3690947), wk = 0.0039062 k( 18) = ( 0.0000000 0.3019653 -0.7634234), wk = 0.0039062 k( 19) = ( 0.0000000 0.3019653 -0.6016351), wk = 0.0039062 k( 20) = ( 0.0000000 0.3019653 -0.4398468), wk = 0.0039062 k( 21) = ( 0.0000000 0.3019653 -0.2780585), wk = 0.0039062 k( 22) = ( 0.0000000 0.4529480 -0.1744053), wk = 0.0039062 k( 23) = ( 0.0000000 0.4529480 -0.0126170), wk = 0.0039062 k( 24) = ( 0.0000000 0.4529480 0.1491713), wk = 0.0039062 k( 25) = ( 0.0000000 0.4529480 0.3109596), wk = 0.0039062 k( 26) = ( 0.0000000 0.4529480 -0.8215585), wk = 0.0039062 k( 27) = ( 0.0000000 0.4529480 -0.6597702), wk = 0.0039062 k( 28) = ( 0.0000000 0.4529480 -0.4979819), wk = 0.0039062 k( 29) = ( 0.0000000 0.4529480 -0.3361936), wk = 0.0039062 k( 30) = ( 0.0000000 -0.6039307 0.2325404), wk = 0.0019531 k( 31) = ( 0.0000000 -0.6039307 0.3943287), wk = 0.0039062 k( 32) = ( 0.0000000 -0.6039307 0.5561170), wk = 0.0039062 k( 33) = ( 0.0000000 -0.6039307 0.7179053), wk = 0.0039062 k( 34) = ( 0.0000000 -0.6039307 -0.4146128), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0846804 -0.0581351), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0846804 0.1036532), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0846804 0.2654415), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0846804 0.4272298), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0846804 -0.7052883), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0846804 -0.5435000), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0846804 -0.3817117), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0846804 -0.2199234), wk = 0.0039062 k( 43) = ( 0.1250000 0.0663023 -0.1162702), wk = 0.0039062 k( 44) = ( 0.1250000 0.0663023 0.0455181), wk = 0.0039062 k( 45) = ( 0.1250000 0.0663023 0.2073064), wk = 0.0039062 k( 46) = ( 0.1250000 0.0663023 0.3690947), wk = 0.0039062 k( 47) = ( 0.1250000 0.0663023 -0.7634234), wk = 0.0039062 k( 48) = ( 0.1250000 0.0663023 -0.6016351), wk = 0.0039062 k( 49) = ( 0.1250000 0.0663023 -0.4398468), wk = 0.0039062 k( 50) = ( 0.1250000 0.0663023 -0.2780585), wk = 0.0039062 k( 51) = ( 0.1250000 0.2172850 -0.1744053), wk = 0.0039062 k( 52) = ( 0.1250000 0.2172850 -0.0126170), wk = 0.0039062 k( 53) = ( 0.1250000 0.2172850 0.1491713), wk = 0.0039062 k( 54) = ( 0.1250000 0.2172850 0.3109596), wk = 0.0039062 k( 55) = ( 0.1250000 0.2172850 -0.8215585), wk = 0.0039062 k( 56) = ( 0.1250000 0.2172850 -0.6597702), wk = 0.0039062 k( 57) = ( 0.1250000 0.2172850 -0.4979819), wk = 0.0039062 k( 58) = ( 0.1250000 0.2172850 -0.3361936), wk = 0.0039062 k( 59) = ( 0.1250000 0.3682676 -0.2325404), wk = 0.0039062 k( 60) = ( 0.1250000 0.3682676 -0.0707521), wk = 0.0039062 k( 61) = ( 0.1250000 0.3682676 0.0910362), wk = 0.0039062 k( 62) = ( 0.1250000 0.3682676 0.2528245), wk = 0.0039062 k( 63) = ( 0.1250000 0.3682676 -0.8796936), wk = 0.0039062 k( 64) = ( 0.1250000 0.3682676 -0.7179053), wk = 0.0039062 k( 65) = ( 0.1250000 0.3682676 -0.5561170), wk = 0.0039062 k( 66) = ( 0.1250000 0.3682676 -0.3943287), wk = 0.0039062 k( 67) = ( 0.1250000 -0.6886110 0.1744053), wk = 0.0039062 k( 68) = ( 0.1250000 -0.6886110 0.3361936), wk = 0.0039062 k( 69) = ( 0.1250000 -0.6886110 0.4979819), wk = 0.0039062 k( 70) = ( 0.1250000 -0.6886110 0.6597702), wk = 0.0039062 k( 71) = ( 0.1250000 -0.6886110 -0.4727479), wk = 0.0039062 k( 72) = ( 0.1250000 -0.6886110 -0.3109596), wk = 0.0039062 k( 73) = ( 0.1250000 -0.6886110 -0.1491713), wk = 0.0039062 k( 74) = ( 0.1250000 -0.6886110 0.0126170), wk = 0.0039062 k( 75) = ( 0.1250000 -0.5376284 0.1162702), wk = 0.0039062 k( 76) = ( 0.1250000 -0.5376284 0.2780585), wk = 0.0039062 k( 77) = ( 0.1250000 -0.5376284 0.4398468), wk = 0.0039062 k( 78) = ( 0.1250000 -0.5376284 0.6016351), wk = 0.0039062 k( 79) = ( 0.1250000 -0.5376284 -0.5308830), wk = 0.0039062 k( 80) = ( 0.1250000 -0.5376284 -0.3690947), wk = 0.0039062 k( 81) = ( 0.1250000 -0.5376284 -0.2073064), wk = 0.0039062 k( 82) = ( 0.1250000 -0.5376284 -0.0455181), wk = 0.0039062 k( 83) = ( 0.1250000 -0.3866457 0.0581351), wk = 0.0039062 k( 84) = ( 0.1250000 -0.3866457 0.2199234), wk = 0.0039062 k( 85) = ( 0.1250000 -0.3866457 0.3817117), wk = 0.0039062 k( 86) = ( 0.1250000 -0.3866457 0.5435000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.3866457 -0.5890181), wk = 0.0039062 k( 88) = ( 0.1250000 -0.3866457 -0.4272298), wk = 0.0039062 k( 89) = ( 0.1250000 -0.3866457 -0.2654415), wk = 0.0039062 k( 90) = ( 0.1250000 -0.3866457 -0.1036532), wk = 0.0039062 k( 91) = ( 0.1250000 -0.2356630 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.2356630 0.1617883), wk = 0.0039062 k( 93) = ( 0.1250000 -0.2356630 0.3235766), wk = 0.0039062 k( 94) = ( 0.1250000 -0.2356630 0.4853649), wk = 0.0039062 k( 95) = ( 0.1250000 -0.2356630 -0.6471532), wk = 0.0039062 k( 96) = ( 0.1250000 -0.2356630 -0.4853649), wk = 0.0039062 k( 97) = ( 0.1250000 -0.2356630 -0.3235766), wk = 0.0039062 k( 98) = ( 0.1250000 -0.2356630 -0.1617883), wk = 0.0039062 k( 99) = ( 0.2500000 -0.1693607 -0.1162702), wk = 0.0039062 k( 100) = ( 0.2500000 -0.1693607 0.0455181), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1693607 0.2073064), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1693607 0.3690947), wk = 0.0039062 k( 103) = ( 0.2500000 -0.1693607 -0.7634234), wk = 0.0039062 k( 104) = ( 0.2500000 -0.1693607 -0.6016351), wk = 0.0039062 k( 105) = ( 0.2500000 -0.1693607 -0.4398468), wk = 0.0039062 k( 106) = ( 0.2500000 -0.1693607 -0.2780585), wk = 0.0039062 k( 107) = ( 0.2500000 -0.0183781 -0.1744053), wk = 0.0039062 k( 108) = ( 0.2500000 -0.0183781 -0.0126170), wk = 0.0039062 k( 109) = ( 0.2500000 -0.0183781 0.1491713), wk = 0.0039062 k( 110) = ( 0.2500000 -0.0183781 0.3109596), wk = 0.0039062 k( 111) = ( 0.2500000 -0.0183781 -0.8215585), wk = 0.0039062 k( 112) = ( 0.2500000 -0.0183781 -0.6597702), wk = 0.0039062 k( 113) = ( 0.2500000 -0.0183781 -0.4979819), wk = 0.0039062 k( 114) = ( 0.2500000 -0.0183781 -0.3361936), wk = 0.0039062 k( 115) = ( 0.2500000 0.1326046 -0.2325404), wk = 0.0039062 k( 116) = ( 0.2500000 0.1326046 -0.0707521), wk = 0.0039062 k( 117) = ( 0.2500000 0.1326046 0.0910362), wk = 0.0039062 k( 118) = ( 0.2500000 0.1326046 0.2528245), wk = 0.0039062 k( 119) = ( 0.2500000 0.1326046 -0.8796936), wk = 0.0039062 k( 120) = ( 0.2500000 0.1326046 -0.7179053), wk = 0.0039062 k( 121) = ( 0.2500000 0.1326046 -0.5561170), wk = 0.0039062 k( 122) = ( 0.2500000 0.1326046 -0.3943287), wk = 0.0039062 k( 123) = ( 0.2500000 0.2835873 -0.2906755), wk = 0.0039062 k( 124) = ( 0.2500000 0.2835873 -0.1288872), wk = 0.0039062 k( 125) = ( 0.2500000 0.2835873 0.0329011), wk = 0.0039062 k( 126) = ( 0.2500000 0.2835873 0.1946894), wk = 0.0039062 k( 127) = ( 0.2500000 0.2835873 -0.9378287), wk = 0.0039062 k( 128) = ( 0.2500000 0.2835873 -0.7760404), wk = 0.0039062 k( 129) = ( 0.2500000 0.2835873 -0.6142521), wk = 0.0039062 k( 130) = ( 0.2500000 0.2835873 -0.4524638), wk = 0.0039062 k( 131) = ( 0.2500000 -0.7732914 0.1162702), wk = 0.0039062 k( 132) = ( 0.2500000 -0.7732914 0.2780585), wk = 0.0039062 k( 133) = ( 0.2500000 -0.7732914 0.4398468), wk = 0.0039062 k( 134) = ( 0.2500000 -0.7732914 0.6016351), wk = 0.0039062 k( 135) = ( 0.2500000 -0.7732914 -0.5308830), wk = 0.0039062 k( 136) = ( 0.2500000 -0.7732914 -0.3690947), wk = 0.0039062 k( 137) = ( 0.2500000 -0.7732914 -0.2073064), wk = 0.0039062 k( 138) = ( 0.2500000 -0.7732914 -0.0455181), wk = 0.0039062 k( 139) = ( 0.2500000 -0.6223087 0.0581351), wk = 0.0039062 k( 140) = ( 0.2500000 -0.6223087 0.2199234), wk = 0.0039062 k( 141) = ( 0.2500000 -0.6223087 0.3817117), wk = 0.0039062 k( 142) = ( 0.2500000 -0.6223087 0.5435000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.6223087 -0.5890181), wk = 0.0039062 k( 144) = ( 0.2500000 -0.6223087 -0.4272298), wk = 0.0039062 k( 145) = ( 0.2500000 -0.6223087 -0.2654415), wk = 0.0039062 k( 146) = ( 0.2500000 -0.6223087 -0.1036532), wk = 0.0039062 k( 147) = ( 0.2500000 -0.4713261 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.4713261 0.1617883), wk = 0.0039062 k( 149) = ( 0.2500000 -0.4713261 0.3235766), wk = 0.0039062 k( 150) = ( 0.2500000 -0.4713261 0.4853649), wk = 0.0039062 k( 151) = ( 0.2500000 -0.4713261 -0.6471532), wk = 0.0039062 k( 152) = ( 0.2500000 -0.4713261 -0.4853649), wk = 0.0039062 k( 153) = ( 0.2500000 -0.4713261 -0.3235766), wk = 0.0039062 k( 154) = ( 0.2500000 -0.4713261 -0.1617883), wk = 0.0039062 k( 155) = ( 0.2500000 -0.3203434 -0.0581351), wk = 0.0039062 k( 156) = ( 0.2500000 -0.3203434 0.1036532), wk = 0.0039062 k( 157) = ( 0.2500000 -0.3203434 0.2654415), wk = 0.0039062 k( 158) = ( 0.2500000 -0.3203434 0.4272298), wk = 0.0039062 k( 159) = ( 0.2500000 -0.3203434 -0.7052883), wk = 0.0039062 k( 160) = ( 0.2500000 -0.3203434 -0.5435000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.3203434 -0.3817117), wk = 0.0039062 k( 162) = ( 0.2500000 -0.3203434 -0.2199234), wk = 0.0039062 k( 163) = ( 0.3750000 -0.2540411 -0.1744053), wk = 0.0039062 k( 164) = ( 0.3750000 -0.2540411 -0.0126170), wk = 0.0039062 k( 165) = ( 0.3750000 -0.2540411 0.1491713), wk = 0.0039062 k( 166) = ( 0.3750000 -0.2540411 0.3109596), wk = 0.0039062 k( 167) = ( 0.3750000 -0.2540411 -0.8215585), wk = 0.0039062 k( 168) = ( 0.3750000 -0.2540411 -0.6597702), wk = 0.0039062 k( 169) = ( 0.3750000 -0.2540411 -0.4979819), wk = 0.0039062 k( 170) = ( 0.3750000 -0.2540411 -0.3361936), wk = 0.0039062 k( 171) = ( 0.3750000 -0.1030584 -0.2325404), wk = 0.0039062 k( 172) = ( 0.3750000 -0.1030584 -0.0707521), wk = 0.0039062 k( 173) = ( 0.3750000 -0.1030584 0.0910362), wk = 0.0039062 k( 174) = ( 0.3750000 -0.1030584 0.2528245), wk = 0.0039062 k( 175) = ( 0.3750000 -0.1030584 -0.8796936), wk = 0.0039062 k( 176) = ( 0.3750000 -0.1030584 -0.7179053), wk = 0.0039062 k( 177) = ( 0.3750000 -0.1030584 -0.5561170), wk = 0.0039062 k( 178) = ( 0.3750000 -0.1030584 -0.3943287), wk = 0.0039062 k( 179) = ( 0.3750000 0.0479242 -0.2906755), wk = 0.0039062 k( 180) = ( 0.3750000 0.0479242 -0.1288872), wk = 0.0039062 k( 181) = ( 0.3750000 0.0479242 0.0329011), wk = 0.0039062 k( 182) = ( 0.3750000 0.0479242 0.1946894), wk = 0.0039062 k( 183) = ( 0.3750000 0.0479242 -0.9378287), wk = 0.0039062 k( 184) = ( 0.3750000 0.0479242 -0.7760404), wk = 0.0039062 k( 185) = ( 0.3750000 0.0479242 -0.6142521), wk = 0.0039062 k( 186) = ( 0.3750000 0.0479242 -0.4524638), wk = 0.0039062 k( 187) = ( 0.3750000 0.1989069 -0.3488106), wk = 0.0039062 k( 188) = ( 0.3750000 0.1989069 -0.1870223), wk = 0.0039062 k( 189) = ( 0.3750000 0.1989069 -0.0252340), wk = 0.0039062 k( 190) = ( 0.3750000 0.1989069 0.1365543), wk = 0.0039062 k( 191) = ( 0.3750000 0.1989069 -0.9959638), wk = 0.0039062 k( 192) = ( 0.3750000 0.1989069 -0.8341755), wk = 0.0039062 k( 193) = ( 0.3750000 0.1989069 -0.6723872), wk = 0.0039062 k( 194) = ( 0.3750000 0.1989069 -0.5105989), wk = 0.0039062 k( 195) = ( 0.3750000 -0.8579718 0.0581351), wk = 0.0039062 k( 196) = ( 0.3750000 -0.8579718 0.2199234), wk = 0.0039062 k( 197) = ( 0.3750000 -0.8579718 0.3817117), wk = 0.0039062 k( 198) = ( 0.3750000 -0.8579718 0.5435000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.8579718 -0.5890181), wk = 0.0039062 k( 200) = ( 0.3750000 -0.8579718 -0.4272298), wk = 0.0039062 k( 201) = ( 0.3750000 -0.8579718 -0.2654415), wk = 0.0039062 k( 202) = ( 0.3750000 -0.8579718 -0.1036532), wk = 0.0039062 k( 203) = ( 0.3750000 -0.7069891 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.7069891 0.1617883), wk = 0.0039062 k( 205) = ( 0.3750000 -0.7069891 0.3235766), wk = 0.0039062 k( 206) = ( 0.3750000 -0.7069891 0.4853649), wk = 0.0039062 k( 207) = ( 0.3750000 -0.7069891 -0.6471532), wk = 0.0039062 k( 208) = ( 0.3750000 -0.7069891 -0.4853649), wk = 0.0039062 k( 209) = ( 0.3750000 -0.7069891 -0.3235766), wk = 0.0039062 k( 210) = ( 0.3750000 -0.7069891 -0.1617883), wk = 0.0039062 k( 211) = ( 0.3750000 -0.5560064 -0.0581351), wk = 0.0039062 k( 212) = ( 0.3750000 -0.5560064 0.1036532), wk = 0.0039062 k( 213) = ( 0.3750000 -0.5560064 0.2654415), wk = 0.0039062 k( 214) = ( 0.3750000 -0.5560064 0.4272298), wk = 0.0039062 k( 215) = ( 0.3750000 -0.5560064 -0.7052883), wk = 0.0039062 k( 216) = ( 0.3750000 -0.5560064 -0.5435000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.5560064 -0.3817117), wk = 0.0039062 k( 218) = ( 0.3750000 -0.5560064 -0.2199234), wk = 0.0039062 k( 219) = ( 0.3750000 -0.4050238 -0.1162702), wk = 0.0039062 k( 220) = ( 0.3750000 -0.4050238 0.0455181), wk = 0.0039062 k( 221) = ( 0.3750000 -0.4050238 0.2073064), wk = 0.0039062 k( 222) = ( 0.3750000 -0.4050238 0.3690947), wk = 0.0039062 k( 223) = ( 0.3750000 -0.4050238 -0.7634234), wk = 0.0039062 k( 224) = ( 0.3750000 -0.4050238 -0.6016351), wk = 0.0039062 k( 225) = ( 0.3750000 -0.4050238 -0.4398468), wk = 0.0039062 k( 226) = ( 0.3750000 -0.4050238 -0.2780585), wk = 0.0039062 k( 227) = ( -0.5000000 0.3387215 0.2325404), wk = 0.0019531 k( 228) = ( -0.5000000 0.3387215 0.3943287), wk = 0.0039062 k( 229) = ( -0.5000000 0.3387215 0.5561170), wk = 0.0039062 k( 230) = ( -0.5000000 0.3387215 0.7179053), wk = 0.0039062 k( 231) = ( -0.5000000 0.3387215 -0.4146128), wk = 0.0019531 k( 232) = ( -0.5000000 0.4897041 0.1744053), wk = 0.0039062 k( 233) = ( -0.5000000 0.4897041 0.3361936), wk = 0.0039062 k( 234) = ( -0.5000000 0.4897041 0.4979819), wk = 0.0039062 k( 235) = ( -0.5000000 0.4897041 0.6597702), wk = 0.0039062 k( 236) = ( -0.5000000 0.4897041 -0.4727479), wk = 0.0039062 k( 237) = ( -0.5000000 0.4897041 -0.3109596), wk = 0.0039062 k( 238) = ( -0.5000000 0.4897041 -0.1491713), wk = 0.0039062 k( 239) = ( -0.5000000 0.4897041 0.0126170), wk = 0.0039062 k( 240) = ( -0.5000000 0.6406868 0.1162702), wk = 0.0039062 k( 241) = ( -0.5000000 0.6406868 0.2780585), wk = 0.0039062 k( 242) = ( -0.5000000 0.6406868 0.4398468), wk = 0.0039062 k( 243) = ( -0.5000000 0.6406868 0.6016351), wk = 0.0039062 k( 244) = ( -0.5000000 0.6406868 -0.5308830), wk = 0.0039062 k( 245) = ( -0.5000000 0.6406868 -0.3690947), wk = 0.0039062 k( 246) = ( -0.5000000 0.6406868 -0.2073064), wk = 0.0039062 k( 247) = ( -0.5000000 0.6406868 -0.0455181), wk = 0.0039062 k( 248) = ( -0.5000000 0.7916695 0.0581351), wk = 0.0039062 k( 249) = ( -0.5000000 0.7916695 0.2199234), wk = 0.0039062 k( 250) = ( -0.5000000 0.7916695 0.3817117), wk = 0.0039062 k( 251) = ( -0.5000000 0.7916695 0.5435000), wk = 0.0039062 k( 252) = ( -0.5000000 0.7916695 -0.5890181), wk = 0.0039062 k( 253) = ( -0.5000000 0.7916695 -0.4272298), wk = 0.0039062 k( 254) = ( -0.5000000 0.7916695 -0.2654415), wk = 0.0039062 k( 255) = ( -0.5000000 0.7916695 -0.1036532), wk = 0.0039062 k( 256) = ( -0.5000000 -0.2652092 0.4650808), wk = 0.0019531 k( 257) = ( -0.5000000 -0.2652092 0.6268691), wk = 0.0039062 k( 258) = ( -0.5000000 -0.2652092 0.7886574), wk = 0.0039062 k( 259) = ( -0.5000000 -0.2652092 0.9504457), wk = 0.0039062 k( 260) = ( -0.5000000 -0.2652092 -0.1820724), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 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0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 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-0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 21759 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 6533 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 54, 18) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.00 Mb ( 605) G-vector shells 0.00 Mb ( 504) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 54, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 48, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 9.99919, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 1.7 total cpu time spent up to now is 12.4 secs total energy = -40.34873974 Ry Harris-Foulkes estimate = -40.36622747 Ry estimated scf accuracy < 0.02932771 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.4 secs total energy = -40.35352085 Ry Harris-Foulkes estimate = -40.36759468 Ry estimated scf accuracy < 0.03037878 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 20.1 secs total energy = -40.35985208 Ry Harris-Foulkes estimate = -40.35988938 Ry estimated scf accuracy < 0.00038768 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 3.7 total cpu time spent up to now is 25.6 secs total energy = -40.35998634 Ry Harris-Foulkes estimate = -40.35998982 Ry estimated scf accuracy < 0.00000944 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 29.4 secs total energy = -40.35998854 Ry Harris-Foulkes estimate = -40.35998850 Ry estimated scf accuracy < 0.00000023 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.7 total cpu time spent up to now is 34.0 secs total energy = -40.35998864 Ry Harris-Foulkes estimate = -40.35998865 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 37.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -6.3362 -6.3362 1.8554 1.8554 4.5160 4.5160 5.6329 5.6329 5.9295 5.9295 10.1740 10.1740 10.8636 10.8636 11.2068 11.2068 11.8000 11.8000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1618 ( 808 PWs) bands (ev): -6.1495 -6.1495 1.2134 1.2134 4.6681 4.6681 5.6844 5.6844 5.9792 5.9792 9.4766 9.4766 10.0414 10.0414 10.3556 10.3556 12.3023 12.3023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3236 ( 811 PWs) bands (ev): -5.5984 -5.5984 -0.1844 -0.1844 4.8955 4.8955 5.7756 5.7756 6.2050 6.2050 8.1963 8.1963 8.6679 8.6679 9.0904 9.0904 12.7667 12.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4854 ( 811 PWs) bands (ev): -4.7267 -4.7267 -1.7307 -1.7307 5.2462 5.2462 5.9763 5.9763 6.4340 6.4340 7.0868 7.0868 7.5496 7.5496 8.0553 8.0553 13.8745 13.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6472 ( 816 PWs) bands (ev): -3.9465 -3.9465 -2.7598 -2.7598 5.7150 5.7150 6.0277 6.0277 6.2320 6.2320 6.8321 6.8321 7.1577 7.1577 7.4906 7.4906 15.5675 15.5675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510-0.0581 ( 808 PWs) bands (ev): -6.1495 -6.1495 1.2134 1.2134 4.6681 4.6681 5.6844 5.6844 5.9792 5.9792 9.4766 9.4766 10.0414 10.0414 10.3556 10.3556 12.3023 12.3023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 0.1037 ( 808 PWs) bands (ev): -6.0970 -6.0970 1.0634 1.0634 4.4768 4.4768 5.3609 5.3609 6.6953 6.6953 8.2908 8.2908 10.6428 10.6428 11.1832 11.1832 11.6514 11.6514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 0.2654 ( 816 PWs) bands (ev): -5.6794 -5.6794 0.1435 0.1435 4.2456 4.2456 5.1255 5.1255 6.6753 6.6753 7.7110 7.7110 10.0175 10.0175 10.6430 10.6430 11.7404 11.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 0.4272 ( 808 PWs) bands (ev): -4.9259 -4.9259 -1.1938 -1.1938 4.2554 4.2554 5.0274 5.0274 5.5712 5.5712 8.3125 8.3125 8.9496 8.9496 9.6539 9.6539 12.9344 12.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510-0.7053 ( 815 PWs) bands (ev): -4.0022 -4.0022 -2.4574 -2.4574 4.4405 4.4405 4.7361 4.7361 5.4926 5.4926 7.6583 7.6583 8.5156 8.5156 9.4404 9.4404 14.8764 14.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510-0.5435 ( 817 PWs) bands (ev): -4.2516 -4.2516 -2.1388 -2.1388 4.0758 4.0758 5.4546 5.4546 6.0432 6.0432 6.9204 6.9204 7.7855 7.7855 10.1090 10.1090 13.8279 13.8279 occupation numbers 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 k = 0.0000 0.1510-0.3817 ( 810 PWs) bands (ev): -5.1718 -5.1718 -0.7656 -0.7656 4.0524 4.0524 6.0351 6.0351 6.6909 6.6909 7.1215 7.1215 7.2242 7.2242 10.8419 10.8419 12.6830 12.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1510-0.2199 ( 811 PWs) bands (ev): -5.8346 -5.8346 0.5082 0.5082 4.4004 4.4004 5.6751 5.6751 6.4458 6.4458 8.1515 8.1515 8.5359 8.5359 11.1060 11.1060 12.3393 12.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3020-0.1163 ( 811 PWs) bands (ev): -5.5984 -5.5984 -0.1844 -0.1844 4.8955 4.8955 5.7756 5.7756 6.2050 6.2050 8.1963 8.1963 8.6679 8.6679 9.0904 9.0904 12.7667 12.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3020 0.0455 ( 816 PWs) bands (ev): -5.6794 -5.6794 0.1435 0.1435 4.2456 4.2456 5.1255 5.1255 6.6753 6.6753 7.7110 7.7110 10.0175 10.0175 10.6430 10.6430 11.7404 11.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3020 0.2073 ( 814 PWs) bands (ev): -5.4107 -5.4107 -0.0016 -0.0016 3.7596 3.7596 4.5796 4.5796 4.9899 4.9899 9.2475 9.2475 10.5327 10.5327 11.1436 11.1436 11.7360 11.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3020 0.3691 ( 811 PWs) bands (ev): -4.8205 -4.8205 -0.7309 -0.7309 3.5042 3.5042 3.6722 3.6722 4.3842 4.3842 10.2578 10.2578 10.7597 10.7597 10.9388 10.9388 11.4635 11.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3020-0.7634 ( 808 PWs) bands (ev): -4.0174 -4.0174 -1.7863 -1.7863 2.7618 2.7618 3.7343 3.7343 4.4647 4.4647 9.5133 9.5133 10.3320 10.3320 11.6473 11.6473 12.3308 12.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3020-0.6016 ( 810 PWs) bands (ev): -3.6768 -3.6768 -2.2761 -2.2761 2.4762 2.4762 4.3351 4.3351 4.9126 4.9126 8.4866 8.4866 9.2220 9.2220 12.2223 12.2223 14.4696 14.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3020-0.4398 ( 810 PWs) bands (ev): -4.4457 -4.4457 -1.5309 -1.5309 2.9009 2.9009 5.3059 5.3059 5.7693 5.7693 7.4320 7.4320 8.1165 8.1165 12.0638 12.0638 13.5669 13.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3020-0.2781 ( 810 PWs) bands (ev): -5.1718 -5.1718 -0.7656 -0.7656 4.0524 4.0524 6.0351 6.0351 6.6909 6.6909 7.1215 7.1215 7.2242 7.2242 10.8419 10.8419 12.6830 12.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4529-0.1744 ( 811 PWs) bands (ev): -4.7267 -4.7267 -1.7307 -1.7307 5.2462 5.2462 5.9763 5.9763 6.4340 6.4340 7.0868 7.0868 7.5496 7.5496 8.0553 8.0553 13.8745 13.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4529-0.0126 ( 808 PWs) bands (ev): -4.9259 -4.9259 -1.1938 -1.1938 4.2554 4.2554 5.0274 5.0274 5.5712 5.5712 8.3125 8.3125 8.9496 8.9496 9.6539 9.6539 12.9344 12.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4529 0.1492 ( 811 PWs) bands (ev): -4.8205 -4.8205 -0.7309 -0.7309 3.5042 3.5042 3.6722 3.6722 4.3842 4.3842 10.2578 10.2578 10.7597 10.7597 10.9388 10.9388 11.4635 11.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4529 0.3110 ( 817 PWs) bands (ev): -4.4475 -4.4475 -0.6458 -0.6458 2.3068 2.3068 3.1549 3.1549 3.9701 3.9701 9.7884 9.7884 11.7557 11.7557 12.1711 12.1711 12.5666 12.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4529-0.8216 ( 811 PWs) bands (ev): -3.9309 -3.9309 -1.0981 -1.0981 1.5373 1.5373 3.1363 3.1363 3.9034 3.9034 10.2470 10.2470 11.3723 11.3723 11.9839 11.9839 13.3798 13.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4529-0.6598 ( 810 PWs) bands (ev): -3.5374 -3.5374 -1.8482 -1.8482 1.5603 1.5603 3.5420 3.5420 4.1898 4.1898 10.1179 10.1179 10.5788 10.5788 12.0882 12.0882 13.4518 13.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4529-0.4980 ( 810 PWs) bands (ev): -3.6768 -3.6768 -2.2761 -2.2761 2.4762 2.4762 4.3351 4.3351 4.9126 4.9126 8.4866 8.4866 9.2220 9.2220 12.2223 12.2223 14.4696 14.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4529-0.3362 ( 817 PWs) bands (ev): -4.2516 -4.2516 -2.1388 -2.1388 4.0758 4.0758 5.4546 5.4546 6.0432 6.0432 6.9204 6.9204 7.7855 7.7855 10.1090 10.1090 13.8279 13.8279 occupation numbers 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 k = 0.0000-0.6039 0.2325 ( 816 PWs) bands (ev): -3.9465 -3.9465 -2.7598 -2.7598 5.7150 5.7150 6.0277 6.0277 6.2320 6.2320 6.8321 6.8321 7.1577 7.1577 7.4906 7.4906 15.5675 15.5675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6039 0.3943 ( 815 PWs) bands (ev): -4.0022 -4.0022 -2.4574 -2.4574 4.4405 4.4405 4.7361 4.7361 5.4926 5.4926 7.6583 7.6583 8.5156 8.5156 9.4404 9.4404 14.8764 14.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6039 0.5561 ( 808 PWs) bands (ev): -4.0174 -4.0174 -1.7863 -1.7863 2.7618 2.7618 3.7343 3.7343 4.4647 4.4647 9.5133 9.5133 10.3320 10.3320 11.6473 11.6473 12.3308 12.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6039 0.7179 ( 811 PWs) bands (ev): -3.9309 -3.9309 -1.0981 -1.0981 1.5373 1.5373 3.1363 3.1363 3.9034 3.9034 10.2470 10.2470 11.3723 11.3723 11.9839 11.9839 13.3798 13.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6039-0.4146 ( 812 PWs) bands (ev): -3.8687 -3.8687 -0.7838 -0.7838 1.0703 1.0703 2.9273 2.9273 3.7463 3.7463 9.5368 9.5368 12.1553 12.1553 12.7977 12.7977 14.0965 14.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0847-0.0581 ( 808 PWs) bands (ev): -6.1495 -6.1495 1.2134 1.2134 4.6681 4.6681 5.6844 5.6844 5.9792 5.9792 9.4766 9.4766 10.0414 10.0414 10.3556 10.3556 12.3023 12.3023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0847 0.1037 ( 808 PWs) bands (ev): -6.0970 -6.0970 1.0634 1.0634 4.4768 4.4768 5.3609 5.3609 6.6953 6.6953 8.2908 8.2908 10.6428 10.6428 11.1832 11.1832 11.6514 11.6514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0847 0.2654 ( 816 PWs) bands (ev): -5.6794 -5.6794 0.1435 0.1435 4.2456 4.2456 5.1255 5.1255 6.6753 6.6753 7.7110 7.7110 10.0175 10.0175 10.6430 10.6430 11.7404 11.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0847 0.4272 ( 808 PWs) bands (ev): -4.9259 -4.9259 -1.1938 -1.1938 4.2554 4.2554 5.0274 5.0274 5.5712 5.5712 8.3125 8.3125 8.9496 8.9496 9.6539 9.6539 12.9344 12.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0847-0.7053 ( 815 PWs) bands (ev): -4.0022 -4.0022 -2.4574 -2.4574 4.4405 4.4405 4.7361 4.7361 5.4926 5.4926 7.6583 7.6583 8.5156 8.5156 9.4404 9.4404 14.8764 14.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0847-0.5435 ( 817 PWs) bands (ev): -4.2516 -4.2516 -2.1388 -2.1388 4.0758 4.0758 5.4546 5.4546 6.0432 6.0432 6.9204 6.9204 7.7855 7.7855 10.1090 10.1090 13.8279 13.8279 occupation numbers 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 k = 0.1250-0.0847-0.3817 ( 810 PWs) bands (ev): -5.1718 -5.1718 -0.7656 -0.7656 4.0524 4.0524 6.0351 6.0351 6.6909 6.6909 7.1215 7.1215 7.2242 7.2242 10.8419 10.8419 12.6830 12.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0847-0.2199 ( 811 PWs) bands (ev): -5.8346 -5.8346 0.5082 0.5082 4.4004 4.4004 5.6751 5.6751 6.4458 6.4458 8.1515 8.1515 8.5359 8.5359 11.1060 11.1060 12.3393 12.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663-0.1163 ( 808 PWs) bands (ev): -6.0970 -6.0970 1.0634 1.0634 4.4768 4.4768 5.3609 5.3609 6.6953 6.6953 8.2908 8.2908 10.6428 10.6428 11.1832 11.1832 11.6514 11.6514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663 0.0455 ( 812 PWs) bands (ev): -6.1746 -6.1746 0.9143 0.9143 5.2081 5.2081 5.7450 5.7450 5.9689 5.9689 9.6228 9.6228 10.2091 10.2091 10.6022 10.6022 12.0528 12.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663 0.2073 ( 821 PWs) bands (ev): -5.8833 -5.8833 0.2022 0.2022 4.4188 4.4188 6.2198 6.2198 6.6509 6.6509 8.4259 8.4259 8.9924 8.9924 10.9878 10.9878 12.4793 12.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663 0.3691 ( 811 PWs) bands (ev): -5.2384 -5.2384 -0.8828 -0.8828 3.6641 3.6641 6.5124 6.5124 7.1593 7.1593 7.4995 7.4995 7.6900 7.6900 10.3396 10.3396 13.4404 13.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.0663-0.7634 ( 807 PWs) bands (ev): -4.3184 -4.3184 -2.1433 -2.1433 3.5596 3.5596 5.8954 5.8954 6.5104 6.5104 7.4242 7.4242 7.9510 7.9510 9.4058 9.4058 15.0114 15.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663-0.6016 ( 822 PWs) bands (ev): -3.9788 -3.9788 -2.5009 -2.5009 4.0311 4.0311 5.2506 5.2506 5.7118 5.7118 7.9801 7.9801 8.2127 8.2127 9.0270 9.0270 13.2432 13.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663-0.4398 ( 813 PWs) bands (ev): -4.8864 -4.8864 -1.1996 -1.1996 4.6495 4.6495 5.0119 5.0119 5.3412 5.3412 7.7378 7.7378 8.9847 8.9847 9.6473 9.6473 11.8078 11.8078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663-0.2781 ( 808 PWs) bands (ev): -5.6560 -5.6560 0.2268 0.2268 4.3568 4.3568 5.0699 5.0699 6.5103 6.5103 7.3551 7.3551 10.0132 10.0132 10.5843 10.5843 11.2791 11.2791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.1744 ( 816 PWs) bands (ev): -5.6794 -5.6794 0.1435 0.1435 4.2456 4.2456 5.1255 5.1255 6.6753 6.6753 7.7110 7.7110 10.0175 10.0175 10.6430 10.6430 11.7404 11.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.0126 ( 821 PWs) bands (ev): -5.8833 -5.8833 0.2022 0.2022 4.4188 4.4188 6.2198 6.2198 6.6509 6.6509 8.4259 8.4259 8.9924 8.9924 10.9878 10.9878 12.4793 12.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173 0.1492 ( 812 PWs) bands (ev): -5.7280 -5.7280 -0.1715 -0.1715 4.7217 4.7217 5.1900 5.1900 6.8269 6.8269 7.9886 7.9886 10.3670 10.3670 10.8943 10.8943 11.7258 11.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173 0.3110 ( 814 PWs) bands (ev): -5.2228 -5.2228 -0.8034 -0.8034 3.6252 3.6252 5.2355 5.2355 5.7487 5.7487 9.0536 9.0536 9.5761 9.5761 11.2886 11.2886 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.8216 ( 805 PWs) bands (ev): -4.4222 -4.4222 -1.7026 -1.7026 2.9476 2.9476 4.2123 4.2123 6.2271 6.2271 8.2048 8.2048 10.0371 10.0371 11.0320 11.0320 12.9506 12.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.6598 ( 806 PWs) bands (ev): -3.7109 -3.7109 -2.4419 -2.4419 3.0178 3.0178 3.5622 3.5622 6.7781 6.7781 7.1904 7.1904 9.9452 9.9452 11.0007 11.0007 13.4406 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.4980 ( 811 PWs) bands (ev): -4.3179 -4.3179 -1.6559 -1.6559 3.2941 3.2941 3.8169 3.8169 6.0970 6.0970 7.6814 7.6814 9.3103 9.3103 11.3965 11.3965 12.1379 12.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.3362 ( 809 PWs) bands (ev): -5.1337 -5.1337 -0.5397 -0.5397 3.6854 3.6854 4.9177 4.9177 5.3477 5.3477 8.4008 8.4008 8.9883 8.9883 11.2235 11.2235 11.8769 11.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3683-0.2325 ( 808 PWs) bands (ev): -4.9259 -4.9259 -1.1938 -1.1938 4.2554 4.2554 5.0274 5.0274 5.5712 5.5712 8.3125 8.3125 8.9496 8.9496 9.6539 9.6539 12.9344 12.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3683-0.0708 ( 811 PWs) bands (ev): -5.2384 -5.2384 -0.8828 -0.8828 3.6641 3.6641 6.5124 6.5124 7.1593 7.1593 7.4995 7.4995 7.6900 7.6900 10.3396 10.3396 13.4404 13.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.3683 0.0910 ( 814 PWs) bands (ev): -5.2228 -5.2228 -0.8034 -0.8034 3.6252 3.6252 5.2355 5.2355 5.7487 5.7487 9.0536 9.0536 9.5761 9.5761 11.2886 11.2886 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3683 0.2528 ( 812 PWs) bands (ev): -4.8844 -4.8844 -0.9814 -0.9814 3.6692 3.6692 4.0423 4.0423 4.4383 4.4383 10.5996 10.5996 10.8246 10.8246 11.1664 11.1664 11.8323 11.8323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3683-0.8797 ( 816 PWs) bands (ev): -4.2825 -4.2825 -1.3744 -1.3744 2.6274 2.6274 3.0253 3.0253 4.9433 4.9433 10.2074 10.2074 10.8390 10.8390 12.1154 12.1154 12.4552 12.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3683-0.7179 ( 809 PWs) bands (ev): -3.6262 -3.6262 -1.9460 -1.9460 2.0555 2.0555 2.6105 2.6105 5.6314 5.6314 8.7957 8.7957 11.5407 11.5407 12.5133 12.5133 12.9320 12.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3683-0.5561 ( 805 PWs) bands (ev): -3.6456 -3.6456 -2.0514 -2.0514 2.2273 2.2273 2.9770 2.9770 6.4108 6.4108 7.2598 7.2598 10.8302 10.8302 12.5527 12.5527 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3683-0.3943 ( 817 PWs) bands (ev): -4.3307 -4.3307 -1.6136 -1.6136 3.2335 3.2335 3.9538 3.9538 5.7436 5.7436 7.4663 7.4663 9.8022 9.8022 11.5613 11.5613 12.8039 12.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6886 0.1744 ( 815 PWs) bands (ev): -4.0022 -4.0022 -2.4574 -2.4574 4.4405 4.4405 4.7361 4.7361 5.4926 5.4926 7.6583 7.6583 8.5156 8.5156 9.4404 9.4404 14.8764 14.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6886 0.3362 ( 807 PWs) bands (ev): -4.3184 -4.3184 -2.1433 -2.1433 3.5596 3.5596 5.8954 5.8954 6.5104 6.5104 7.4242 7.4242 7.9510 7.9510 9.4058 9.4058 15.0114 15.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6886 0.4980 ( 805 PWs) bands (ev): -4.4222 -4.4222 -1.7026 -1.7026 2.9476 2.9476 4.2123 4.2123 6.2271 6.2271 8.2048 8.2048 10.0371 10.0371 11.0320 11.0320 12.9506 12.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6886 0.6598 ( 816 PWs) bands (ev): -4.2825 -4.2825 -1.3744 -1.3744 2.6274 2.6274 3.0253 3.0253 4.9433 4.9433 10.2074 10.2074 10.8390 10.8390 12.1154 12.1154 12.4552 12.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6886-0.4727 ( 813 PWs) bands (ev): -3.9786 -3.9786 -1.2690 -1.2690 1.5965 1.5965 3.4420 3.4420 3.9680 3.9680 10.0509 10.0509 11.6001 11.6001 12.3475 12.3475 13.5405 13.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6886-0.3110 ( 813 PWs) bands (ev): -3.6896 -3.6896 -1.4197 -1.4197 1.3075 1.3075 2.8119 2.8119 4.6008 4.6008 10.3159 10.3159 10.5502 10.5502 12.7217 12.7217 13.7303 13.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6886-0.1492 ( 801 PWs) bands (ev): -3.5763 -3.5763 -1.8961 -1.8961 1.9356 1.9356 2.7058 2.7058 5.4584 5.4584 8.3655 8.3655 11.8334 11.8334 12.5215 12.5215 12.7606 12.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6886 0.0126 ( 806 PWs) bands (ev): -3.6760 -3.6760 -2.3914 -2.3914 3.2571 3.2571 3.4264 3.4264 6.3631 6.3631 6.5609 6.5609 10.6114 10.6114 11.0552 11.0552 14.6275 14.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5376 0.1163 ( 817 PWs) bands (ev): -4.2516 -4.2516 -2.1388 -2.1388 4.0758 4.0758 5.4546 5.4546 6.0432 6.0432 6.9204 6.9204 7.7855 7.7855 10.1090 10.1090 13.8279 13.8279 occupation numbers 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 k = 0.1250-0.5376 0.2781 ( 822 PWs) bands (ev): -3.9788 -3.9788 -2.5009 -2.5009 4.0311 4.0311 5.2506 5.2506 5.7118 5.7118 7.9801 7.9801 8.2127 8.2127 9.0270 9.0270 13.2432 13.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5376 0.4398 ( 806 PWs) bands (ev): -3.7109 -3.7109 -2.4419 -2.4419 3.0178 3.0178 3.5622 3.5622 6.7781 6.7781 7.1904 7.1904 9.9452 9.9452 11.0007 11.0007 13.4406 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5376 0.6016 ( 809 PWs) bands (ev): -3.6262 -3.6262 -1.9460 -1.9460 2.0555 2.0555 2.6105 2.6105 5.6314 5.6314 8.7957 8.7957 11.5407 11.5407 12.5133 12.5133 12.9320 12.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5376-0.5309 ( 813 PWs) bands (ev): -3.6896 -3.6896 -1.4197 -1.4197 1.3075 1.3075 2.8119 2.8119 4.6008 4.6008 10.3159 10.3159 10.5502 10.5502 12.7217 12.7217 13.7303 13.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5376-0.3691 ( 806 PWs) bands (ev): -3.9139 -3.9139 -1.1576 -1.1576 1.4549 1.4549 3.3677 3.3677 3.9379 3.9379 9.9560 9.9560 11.3452 11.3452 11.9571 11.9571 13.1411 13.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5376-0.2073 ( 810 PWs) bands (ev): -4.1876 -4.1876 -1.2196 -1.2196 2.4058 2.4058 3.0663 3.0663 4.7131 4.7131 9.5651 9.5651 10.6951 10.6951 11.5818 11.5818 12.4930 12.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5376-0.0455 ( 817 PWs) bands (ev): -4.3307 -4.3307 -1.6136 -1.6136 3.2335 3.2335 3.9538 3.9538 5.7436 5.7436 7.4663 7.4663 9.8022 9.8022 11.5613 11.5613 12.8039 12.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3866 0.0581 ( 810 PWs) bands (ev): -5.1718 -5.1718 -0.7656 -0.7656 4.0524 4.0524 6.0351 6.0351 6.6909 6.6909 7.1215 7.1215 7.2242 7.2242 10.8419 10.8419 12.6830 12.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3866 0.2199 ( 813 PWs) bands (ev): -4.8864 -4.8864 -1.1996 -1.1996 4.6495 4.6495 5.0119 5.0119 5.3412 5.3412 7.7378 7.7378 8.9847 8.9847 9.6473 9.6473 11.8078 11.8078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3866 0.3817 ( 811 PWs) bands (ev): -4.3179 -4.3179 -1.6559 -1.6559 3.2941 3.2941 3.8169 3.8169 6.0970 6.0970 7.6814 7.6814 9.3103 9.3103 11.3965 11.3965 12.1379 12.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3866 0.5435 ( 805 PWs) bands (ev): -3.6456 -3.6456 -2.0514 -2.0514 2.2273 2.2273 2.9770 2.9770 6.4108 6.4108 7.2598 7.2598 10.8302 10.8302 12.5527 12.5527 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3866-0.5890 ( 801 PWs) bands (ev): -3.5763 -3.5763 -1.8961 -1.8961 1.9356 1.9356 2.7058 2.7058 5.4584 5.4584 8.3655 8.3655 11.8334 11.8334 12.5215 12.5215 12.7606 12.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3866-0.4272 ( 810 PWs) bands (ev): -4.1876 -4.1876 -1.2196 -1.2196 2.4058 2.4058 3.0663 3.0663 4.7131 4.7131 9.5651 9.5651 10.6951 10.6951 11.5818 11.5818 12.4930 12.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3866-0.2654 ( 813 PWs) bands (ev): -4.7825 -4.7825 -0.7043 -0.7043 3.4030 3.4030 3.8130 3.8130 4.3489 4.3489 9.9807 9.9807 10.3666 10.3666 10.6735 10.6735 11.3623 11.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3866-0.1037 ( 809 PWs) bands (ev): -5.1337 -5.1337 -0.5397 -0.5397 3.6854 3.6854 4.9177 4.9177 5.3477 5.3477 8.4008 8.4008 8.9883 8.9883 11.2235 11.2235 11.8769 11.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2357-0.0000 ( 811 PWs) bands (ev): -5.8346 -5.8346 0.5082 0.5082 4.4004 4.4004 5.6751 5.6751 6.4458 6.4458 8.1515 8.1515 8.5359 8.5359 11.1060 11.1060 12.3393 12.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2357 0.1618 ( 808 PWs) bands (ev): -5.6560 -5.6560 0.2268 0.2268 4.3568 4.3568 5.0699 5.0699 6.5103 6.5103 7.3551 7.3551 10.0132 10.0132 10.5843 10.5843 11.2791 11.2791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2357 0.3236 ( 809 PWs) bands (ev): -5.1337 -5.1337 -0.5397 -0.5397 3.6854 3.6854 4.9177 4.9177 5.3477 5.3477 8.4008 8.4008 8.9883 8.9883 11.2235 11.2235 11.8769 11.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2357 0.4854 ( 817 PWs) bands (ev): -4.3307 -4.3307 -1.6136 -1.6136 3.2335 3.2335 3.9538 3.9538 5.7436 5.7436 7.4663 7.4663 9.8022 9.8022 11.5613 11.5613 12.8039 12.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2357-0.6472 ( 806 PWs) bands (ev): -3.6760 -3.6760 -2.3914 -2.3914 3.2571 3.2571 3.4264 3.4264 6.3631 6.3631 6.5609 6.5609 10.6114 10.6114 11.0552 11.0552 14.6275 14.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2357-0.4854 ( 817 PWs) bands (ev): -4.3307 -4.3307 -1.6136 -1.6136 3.2335 3.2335 3.9538 3.9538 5.7436 5.7436 7.4663 7.4663 9.8022 9.8022 11.5613 11.5613 12.8039 12.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2357-0.3236 ( 809 PWs) bands (ev): -5.1337 -5.1337 -0.5397 -0.5397 3.6854 3.6854 4.9177 4.9177 5.3477 5.3477 8.4008 8.4008 8.9883 8.9883 11.2235 11.2235 11.8769 11.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2357-0.1618 ( 808 PWs) bands (ev): -5.6560 -5.6560 0.2268 0.2268 4.3568 4.3568 5.0699 5.0699 6.5103 6.5103 7.3551 7.3551 10.0132 10.0132 10.5843 10.5843 11.2791 11.2791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1694-0.1163 ( 811 PWs) bands (ev): -5.5984 -5.5984 -0.1844 -0.1844 4.8955 4.8955 5.7756 5.7756 6.2050 6.2050 8.1963 8.1963 8.6679 8.6679 9.0904 9.0904 12.7667 12.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1694 0.0455 ( 816 PWs) bands (ev): -5.6794 -5.6794 0.1435 0.1435 4.2456 4.2456 5.1255 5.1255 6.6753 6.6753 7.7110 7.7110 10.0175 10.0175 10.6430 10.6430 11.7404 11.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1694 0.2073 ( 814 PWs) bands (ev): -5.4107 -5.4107 -0.0016 -0.0016 3.7596 3.7596 4.5796 4.5796 4.9899 4.9899 9.2475 9.2475 10.5327 10.5327 11.1436 11.1436 11.7360 11.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1694 0.3691 ( 811 PWs) bands (ev): -4.8205 -4.8205 -0.7309 -0.7309 3.5042 3.5042 3.6722 3.6722 4.3842 4.3842 10.2578 10.2578 10.7597 10.7597 10.9388 10.9388 11.4635 11.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1694-0.7634 ( 808 PWs) bands (ev): -4.0174 -4.0174 -1.7863 -1.7863 2.7618 2.7618 3.7343 3.7343 4.4647 4.4647 9.5133 9.5133 10.3320 10.3320 11.6473 11.6473 12.3308 12.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1694-0.6016 ( 810 PWs) bands (ev): -3.6768 -3.6768 -2.2761 -2.2761 2.4762 2.4762 4.3351 4.3351 4.9126 4.9126 8.4866 8.4866 9.2220 9.2220 12.2223 12.2223 14.4696 14.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1694-0.4398 ( 810 PWs) bands (ev): -4.4457 -4.4457 -1.5309 -1.5309 2.9009 2.9009 5.3059 5.3059 5.7693 5.7693 7.4320 7.4320 8.1165 8.1165 12.0638 12.0638 13.5669 13.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1694-0.2781 ( 810 PWs) bands (ev): -5.1718 -5.1718 -0.7656 -0.7656 4.0524 4.0524 6.0351 6.0351 6.6909 6.6909 7.1215 7.1215 7.2242 7.2242 10.8419 10.8419 12.6830 12.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0184-0.1744 ( 816 PWs) bands (ev): -5.6794 -5.6794 0.1435 0.1435 4.2456 4.2456 5.1255 5.1255 6.6753 6.6753 7.7110 7.7110 10.0175 10.0175 10.6430 10.6430 11.7404 11.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0184-0.0126 ( 821 PWs) bands (ev): -5.8833 -5.8833 0.2022 0.2022 4.4188 4.4188 6.2198 6.2198 6.6509 6.6509 8.4259 8.4259 8.9924 8.9924 10.9878 10.9878 12.4793 12.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0184 0.1492 ( 812 PWs) bands (ev): -5.7280 -5.7280 -0.1715 -0.1715 4.7217 4.7217 5.1900 5.1900 6.8269 6.8269 7.9886 7.9886 10.3670 10.3670 10.8943 10.8943 11.7258 11.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0184 0.3110 ( 814 PWs) bands (ev): -5.2228 -5.2228 -0.8034 -0.8034 3.6252 3.6252 5.2355 5.2355 5.7487 5.7487 9.0536 9.0536 9.5761 9.5761 11.2886 11.2886 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0184-0.8216 ( 805 PWs) bands (ev): -4.4222 -4.4222 -1.7026 -1.7026 2.9476 2.9476 4.2123 4.2123 6.2271 6.2271 8.2048 8.2048 10.0371 10.0371 11.0320 11.0320 12.9506 12.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0184-0.6598 ( 806 PWs) bands (ev): -3.7109 -3.7109 -2.4419 -2.4419 3.0178 3.0178 3.5622 3.5622 6.7781 6.7781 7.1904 7.1904 9.9452 9.9452 11.0007 11.0007 13.4406 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0184-0.4980 ( 811 PWs) bands (ev): -4.3179 -4.3179 -1.6559 -1.6559 3.2941 3.2941 3.8169 3.8169 6.0970 6.0970 7.6814 7.6814 9.3103 9.3103 11.3965 11.3965 12.1379 12.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0184-0.3362 ( 809 PWs) bands (ev): -5.1337 -5.1337 -0.5397 -0.5397 3.6854 3.6854 4.9177 4.9177 5.3477 5.3477 8.4008 8.4008 8.9883 8.9883 11.2235 11.2235 11.8769 11.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326-0.2325 ( 814 PWs) bands (ev): -5.4107 -5.4107 -0.0016 -0.0016 3.7596 3.7596 4.5796 4.5796 4.9899 4.9899 9.2475 9.2475 10.5327 10.5327 11.1436 11.1436 11.7360 11.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326-0.0708 ( 812 PWs) bands (ev): -5.7280 -5.7280 -0.1715 -0.1715 4.7217 4.7217 5.1900 5.1900 6.8269 6.8269 7.9886 7.9886 10.3670 10.3670 10.8943 10.8943 11.7258 11.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.0910 ( 806 PWs) bands (ev): -5.6957 -5.6957 -0.6873 -0.6873 5.7238 5.7238 6.1097 6.1097 6.4287 6.4287 8.5819 8.5819 9.0720 9.0720 9.6277 9.6277 12.7638 12.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.2528 ( 809 PWs) bands (ev): -5.3104 -5.3104 -1.2148 -1.2148 4.2128 4.2128 6.6376 6.6376 7.3538 7.3538 7.7338 7.7338 7.8506 7.8506 11.0972 11.0972 13.0785 13.0785 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.1326-0.8797 ( 809 PWs) bands (ev): -4.6053 -4.6053 -1.7716 -1.7716 2.7984 2.7984 5.7935 5.7935 6.4096 6.4096 8.0062 8.0062 8.8198 8.8198 11.8878 11.8878 13.9936 13.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326-0.7179 ( 806 PWs) bands (ev): -3.7833 -3.7833 -2.3639 -2.3639 2.2104 2.2104 4.8998 4.8998 5.3414 5.3414 8.8467 8.8467 9.5784 9.5784 11.5962 11.5962 13.0352 13.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326-0.5561 ( 808 PWs) bands (ev): -3.9809 -3.9809 -1.8782 -1.8782 2.4972 2.4972 4.2861 4.2861 4.5674 4.5674 9.7047 9.7047 10.1300 10.1300 11.0983 11.0983 11.3209 11.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326-0.3943 ( 813 PWs) bands (ev): -4.7825 -4.7825 -0.7043 -0.7043 3.4030 3.4030 3.8130 3.8130 4.3489 4.3489 9.9807 9.9807 10.3666 10.3666 10.6735 10.6735 11.3623 11.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.2907 ( 811 PWs) bands (ev): -4.8205 -4.8205 -0.7309 -0.7309 3.5042 3.5042 3.6722 3.6722 4.3842 4.3842 10.2578 10.2578 10.7597 10.7597 10.9388 10.9388 11.4635 11.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.1289 ( 814 PWs) bands (ev): -5.2228 -5.2228 -0.8034 -0.8034 3.6252 3.6252 5.2355 5.2355 5.7487 5.7487 9.0536 9.0536 9.5761 9.5761 11.2886 11.2886 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836 0.0329 ( 809 PWs) bands (ev): -5.3104 -5.3104 -1.2148 -1.2148 4.2128 4.2128 6.6376 6.6376 7.3538 7.3538 7.7338 7.7338 7.8506 7.8506 11.0972 11.0972 13.0785 13.0785 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2836 0.1947 ( 811 PWs) bands (ev): -5.0638 -5.0638 -1.6489 -1.6489 5.0290 5.0290 5.2865 5.2865 5.8723 5.8723 8.8829 8.8829 9.5064 9.5064 10.2392 10.2392 12.4623 12.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.9378 ( 812 PWs) bands (ev): -4.5099 -4.5099 -1.9818 -1.9818 3.4030 3.4030 4.3233 4.3233 6.4573 6.4573 8.3358 8.3358 10.4314 10.4314 11.6943 11.6943 12.6784 12.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.7760 ( 809 PWs) bands (ev): -3.7927 -3.7927 -2.2271 -2.2271 2.1714 2.1714 3.3753 3.3753 6.9532 6.9532 7.6407 7.6407 11.4548 11.4548 12.4969 12.4969 13.4585 13.4586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2836-0.6143 ( 810 PWs) bands (ev): -3.5969 -3.5969 -2.0036 -2.0036 1.8384 1.8384 2.9215 2.9215 5.7879 5.7879 8.5773 8.5773 11.4310 11.4310 12.1528 12.1528 12.6435 12.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.4525 ( 810 PWs) bands (ev): -4.1876 -4.1876 -1.2196 -1.2196 2.4058 2.4058 3.0663 3.0663 4.7131 4.7131 9.5651 9.5651 10.6951 10.6951 11.5818 11.5818 12.4930 12.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7733 0.1163 ( 808 PWs) bands (ev): -4.0174 -4.0174 -1.7863 -1.7863 2.7618 2.7618 3.7343 3.7343 4.4647 4.4647 9.5133 9.5133 10.3320 10.3320 11.6473 11.6473 12.3308 12.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7733 0.2781 ( 805 PWs) bands (ev): -4.4222 -4.4222 -1.7026 -1.7026 2.9476 2.9476 4.2123 4.2123 6.2271 6.2271 8.2048 8.2048 10.0371 10.0371 11.0320 11.0320 12.9506 12.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7733 0.4398 ( 809 PWs) bands (ev): -4.6053 -4.6053 -1.7716 -1.7716 2.7984 2.7984 5.7935 5.7935 6.4096 6.4096 8.0062 8.0062 8.8198 8.8198 11.8878 11.8878 13.9936 13.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7733 0.6016 ( 812 PWs) bands (ev): -4.5099 -4.5099 -1.9818 -1.9818 3.4030 3.4030 4.3233 4.3233 6.4573 6.4573 8.3358 8.3358 10.4314 10.4314 11.6943 11.6943 12.6784 12.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7733-0.5309 ( 813 PWs) bands (ev): -4.1642 -4.1642 -2.1489 -2.1489 2.9320 2.9320 4.4340 4.4340 4.7285 4.7285 10.2013 10.2013 10.8590 10.8590 11.7248 11.7248 12.1321 12.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7733-0.3691 ( 807 PWs) bands (ev): -3.7046 -3.7046 -2.1532 -2.1532 2.0989 2.0989 2.9514 2.9514 5.9132 5.9132 8.9545 8.9545 11.6177 11.6177 12.6607 12.6607 13.0100 13.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7733-0.2073 ( 804 PWs) bands (ev): -3.4244 -3.4244 -2.0212 -2.0212 1.9102 1.9102 2.0316 2.0316 7.0009 7.0009 7.3872 7.3872 12.4953 12.4953 12.7540 12.7540 13.5210 13.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8310 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7733-0.0455 ( 801 PWs) bands (ev): -3.5763 -3.5763 -1.8961 -1.8961 1.9356 1.9356 2.7058 2.7058 5.4584 5.4584 8.3655 8.3655 11.8334 11.8334 12.5215 12.5215 12.7606 12.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6223 0.0581 ( 810 PWs) bands (ev): -3.6768 -3.6768 -2.2761 -2.2761 2.4762 2.4762 4.3351 4.3351 4.9126 4.9126 8.4866 8.4866 9.2220 9.2220 12.2223 12.2223 14.4696 14.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6223 0.2199 ( 806 PWs) bands (ev): -3.7109 -3.7109 -2.4419 -2.4419 3.0178 3.0178 3.5622 3.5622 6.7781 6.7781 7.1904 7.1904 9.9452 9.9452 11.0007 11.0007 13.4406 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6223 0.3817 ( 806 PWs) bands (ev): -3.7833 -3.7833 -2.3639 -2.3639 2.2104 2.2104 4.8998 4.8998 5.3414 5.3414 8.8467 8.8467 9.5784 9.5784 11.5962 11.5962 13.0352 13.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6223 0.5435 ( 809 PWs) bands (ev): -3.7927 -3.7927 -2.2271 -2.2271 2.1714 2.1714 3.3753 3.3753 6.9532 6.9532 7.6407 7.6407 11.4548 11.4548 12.4969 12.4969 13.4585 13.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6223-0.5890 ( 807 PWs) bands (ev): -3.7046 -3.7046 -2.1532 -2.1532 2.0989 2.0989 2.9514 2.9514 5.9132 5.9132 8.9545 8.9545 11.6177 11.6177 12.6607 12.6607 13.0100 13.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6223-0.4272 ( 813 PWs) bands (ev): -3.6090 -3.6090 -2.0721 -2.0721 1.5278 1.5278 4.1332 4.1332 4.4100 4.4100 10.3554 10.3554 10.8923 10.8923 11.4787 11.4787 13.2865 13.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6223-0.2654 ( 810 PWs) bands (ev): -3.5969 -3.5969 -2.0036 -2.0036 1.8384 1.8384 2.9215 2.9215 5.7879 5.7879 8.5773 8.5773 11.4310 11.4310 12.1528 12.1528 12.6435 12.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6223-0.1037 ( 805 PWs) bands (ev): -3.6456 -3.6456 -2.0514 -2.0514 2.2273 2.2273 2.9770 2.9770 6.4108 6.4108 7.2598 7.2598 10.8302 10.8302 12.5527 12.5527 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4713-0.0000 ( 810 PWs) bands (ev): -4.4457 -4.4457 -1.5309 -1.5309 2.9009 2.9009 5.3059 5.3059 5.7693 5.7693 7.4320 7.4320 8.1165 8.1165 12.0638 12.0638 13.5669 13.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4713 0.1618 ( 811 PWs) bands (ev): -4.3179 -4.3179 -1.6559 -1.6559 3.2941 3.2941 3.8169 3.8169 6.0970 6.0970 7.6814 7.6814 9.3103 9.3103 11.3965 11.3965 12.1379 12.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4713 0.3236 ( 808 PWs) bands (ev): -3.9809 -3.9809 -1.8782 -1.8782 2.4972 2.4972 4.2861 4.2861 4.5674 4.5674 9.7047 9.7047 10.1300 10.1300 11.0983 11.0983 11.3209 11.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4713 0.4854 ( 810 PWs) bands (ev): -3.5969 -3.5969 -2.0036 -2.0036 1.8384 1.8384 2.9215 2.9215 5.7879 5.7879 8.5773 8.5773 11.4310 11.4310 12.1528 12.1528 12.6435 12.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4713-0.6472 ( 804 PWs) bands (ev): -3.4244 -3.4244 -2.0212 -2.0212 1.9102 1.9102 2.0316 2.0316 7.0009 7.0009 7.3872 7.3872 12.4953 12.4953 12.7540 12.7540 13.5210 13.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8310 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4713-0.4854 ( 810 PWs) bands (ev): -3.5969 -3.5969 -2.0036 -2.0036 1.8384 1.8384 2.9215 2.9215 5.7879 5.7879 8.5773 8.5773 11.4310 11.4310 12.1528 12.1528 12.6435 12.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4713-0.3236 ( 808 PWs) bands (ev): -3.9809 -3.9809 -1.8782 -1.8782 2.4972 2.4972 4.2861 4.2861 4.5674 4.5674 9.7047 9.7047 10.1300 10.1300 11.0983 11.0983 11.3209 11.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4713-0.1618 ( 811 PWs) bands (ev): -4.3179 -4.3179 -1.6559 -1.6559 3.2941 3.2941 3.8169 3.8169 6.0970 6.0970 7.6814 7.6814 9.3103 9.3103 11.3965 11.3965 12.1379 12.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3203-0.0581 ( 810 PWs) bands (ev): -5.1718 -5.1718 -0.7656 -0.7656 4.0524 4.0524 6.0351 6.0351 6.6909 6.6909 7.1215 7.1215 7.2242 7.2242 10.8419 10.8419 12.6830 12.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3203 0.1037 ( 809 PWs) bands (ev): -5.1337 -5.1337 -0.5397 -0.5397 3.6854 3.6854 4.9177 4.9177 5.3477 5.3477 8.4008 8.4008 8.9883 8.9883 11.2235 11.2235 11.8769 11.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3203 0.2654 ( 813 PWs) bands (ev): -4.7825 -4.7825 -0.7043 -0.7043 3.4030 3.4030 3.8130 3.8130 4.3489 4.3489 9.9807 9.9807 10.3666 10.3666 10.6735 10.6735 11.3623 11.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3203 0.4272 ( 810 PWs) bands (ev): -4.1876 -4.1876 -1.2196 -1.2196 2.4058 2.4058 3.0663 3.0663 4.7131 4.7131 9.5651 9.5651 10.6951 10.6951 11.5818 11.5818 12.4930 12.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3203-0.7053 ( 801 PWs) bands (ev): -3.5763 -3.5763 -1.8961 -1.8961 1.9356 1.9356 2.7058 2.7058 5.4584 5.4584 8.3655 8.3655 11.8334 11.8334 12.5215 12.5215 12.7606 12.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3203-0.5435 ( 805 PWs) bands (ev): -3.6456 -3.6456 -2.0514 -2.0514 2.2273 2.2273 2.9770 2.9770 6.4108 6.4108 7.2598 7.2598 10.8302 10.8302 12.5527 12.5527 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3203-0.3817 ( 811 PWs) bands (ev): -4.3179 -4.3179 -1.6559 -1.6559 3.2941 3.2941 3.8169 3.8169 6.0970 6.0970 7.6814 7.6814 9.3103 9.3103 11.3965 11.3965 12.1379 12.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3203-0.2199 ( 813 PWs) bands (ev): -4.8864 -4.8864 -1.1996 -1.1996 4.6495 4.6495 5.0119 5.0119 5.3412 5.3412 7.7378 7.7378 8.9847 8.9847 9.6473 9.6473 11.8078 11.8078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2540-0.1744 ( 811 PWs) bands (ev): -4.7267 -4.7267 -1.7307 -1.7307 5.2462 5.2462 5.9763 5.9763 6.4340 6.4340 7.0868 7.0868 7.5496 7.5496 8.0553 8.0553 13.8745 13.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2540-0.0126 ( 808 PWs) bands (ev): -4.9259 -4.9259 -1.1938 -1.1938 4.2554 4.2554 5.0274 5.0274 5.5712 5.5712 8.3125 8.3125 8.9496 8.9496 9.6539 9.6539 12.9344 12.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2540 0.1492 ( 811 PWs) bands (ev): -4.8205 -4.8205 -0.7309 -0.7309 3.5042 3.5042 3.6722 3.6722 4.3842 4.3842 10.2578 10.2578 10.7597 10.7597 10.9388 10.9388 11.4635 11.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2540 0.3110 ( 817 PWs) bands (ev): -4.4475 -4.4475 -0.6458 -0.6458 2.3068 2.3068 3.1549 3.1549 3.9701 3.9701 9.7884 9.7884 11.7557 11.7557 12.1711 12.1711 12.5666 12.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2540-0.8216 ( 811 PWs) bands (ev): -3.9309 -3.9309 -1.0981 -1.0981 1.5373 1.5373 3.1363 3.1363 3.9034 3.9034 10.2470 10.2470 11.3723 11.3723 11.9839 11.9839 13.3798 13.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2540-0.6598 ( 810 PWs) bands (ev): -3.5374 -3.5374 -1.8482 -1.8482 1.5603 1.5603 3.5420 3.5420 4.1898 4.1898 10.1179 10.1179 10.5788 10.5788 12.0882 12.0882 13.4518 13.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2540-0.4980 ( 810 PWs) bands (ev): -3.6768 -3.6768 -2.2761 -2.2761 2.4762 2.4762 4.3351 4.3351 4.9126 4.9126 8.4866 8.4866 9.2220 9.2220 12.2223 12.2223 14.4696 14.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2540-0.3362 ( 817 PWs) bands (ev): -4.2516 -4.2516 -2.1388 -2.1388 4.0758 4.0758 5.4546 5.4546 6.0432 6.0432 6.9204 6.9204 7.7855 7.7855 10.1090 10.1090 13.8279 13.8279 occupation numbers 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 k = 0.3750-0.1031-0.2325 ( 808 PWs) bands (ev): -4.9259 -4.9259 -1.1938 -1.1938 4.2554 4.2554 5.0274 5.0274 5.5712 5.5712 8.3125 8.3125 8.9496 8.9496 9.6539 9.6539 12.9344 12.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1031-0.0708 ( 811 PWs) bands (ev): -5.2384 -5.2384 -0.8828 -0.8828 3.6641 3.6641 6.5124 6.5124 7.1593 7.1593 7.4995 7.4995 7.6900 7.6900 10.3396 10.3396 13.4404 13.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1031 0.0910 ( 814 PWs) bands (ev): -5.2228 -5.2228 -0.8034 -0.8034 3.6252 3.6252 5.2355 5.2355 5.7487 5.7487 9.0536 9.0536 9.5761 9.5761 11.2886 11.2886 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1031 0.2528 ( 812 PWs) bands (ev): -4.8844 -4.8844 -0.9814 -0.9814 3.6692 3.6692 4.0423 4.0423 4.4383 4.4383 10.5996 10.5996 10.8246 10.8246 11.1664 11.1664 11.8323 11.8323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1031-0.8797 ( 816 PWs) bands (ev): -4.2825 -4.2825 -1.3744 -1.3744 2.6274 2.6274 3.0253 3.0253 4.9433 4.9433 10.2074 10.2074 10.8390 10.8390 12.1154 12.1154 12.4552 12.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1031-0.7179 ( 809 PWs) bands (ev): -3.6262 -3.6262 -1.9460 -1.9460 2.0555 2.0555 2.6105 2.6105 5.6314 5.6314 8.7957 8.7957 11.5407 11.5407 12.5133 12.5133 12.9320 12.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1031-0.5561 ( 805 PWs) bands (ev): -3.6456 -3.6456 -2.0514 -2.0514 2.2273 2.2273 2.9770 2.9770 6.4108 6.4108 7.2598 7.2598 10.8302 10.8302 12.5527 12.5527 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1031-0.3943 ( 817 PWs) bands (ev): -4.3307 -4.3307 -1.6136 -1.6136 3.2335 3.2335 3.9538 3.9538 5.7436 5.7436 7.4663 7.4663 9.8022 9.8022 11.5613 11.5613 12.8039 12.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0479-0.2907 ( 811 PWs) bands (ev): -4.8205 -4.8205 -0.7309 -0.7309 3.5042 3.5042 3.6722 3.6722 4.3842 4.3842 10.2578 10.2578 10.7597 10.7597 10.9388 10.9388 11.4635 11.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0479-0.1289 ( 814 PWs) bands (ev): -5.2228 -5.2228 -0.8034 -0.8034 3.6252 3.6252 5.2355 5.2355 5.7487 5.7487 9.0536 9.0536 9.5761 9.5761 11.2886 11.2886 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0479 0.0329 ( 809 PWs) bands (ev): -5.3104 -5.3104 -1.2148 -1.2148 4.2128 4.2128 6.6376 6.6376 7.3538 7.3538 7.7338 7.7338 7.8506 7.8506 11.0972 11.0972 13.0785 13.0785 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.0479 0.1947 ( 811 PWs) bands (ev): -5.0638 -5.0638 -1.6489 -1.6489 5.0290 5.0290 5.2865 5.2865 5.8723 5.8723 8.8829 8.8829 9.5064 9.5064 10.2392 10.2392 12.4623 12.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0479-0.9378 ( 812 PWs) bands (ev): -4.5099 -4.5099 -1.9818 -1.9818 3.4030 3.4030 4.3233 4.3233 6.4573 6.4573 8.3358 8.3358 10.4314 10.4314 11.6943 11.6943 12.6784 12.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0479-0.7760 ( 809 PWs) bands (ev): -3.7927 -3.7927 -2.2271 -2.2271 2.1714 2.1714 3.3753 3.3753 6.9532 6.9532 7.6407 7.6407 11.4548 11.4548 12.4969 12.4969 13.4585 13.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0479-0.6143 ( 810 PWs) bands (ev): -3.5969 -3.5969 -2.0036 -2.0036 1.8384 1.8384 2.9215 2.9215 5.7879 5.7879 8.5773 8.5773 11.4310 11.4310 12.1528 12.1528 12.6435 12.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0479-0.4525 ( 810 PWs) bands (ev): -4.1876 -4.1876 -1.2196 -1.2196 2.4058 2.4058 3.0663 3.0663 4.7131 4.7131 9.5651 9.5651 10.6951 10.6951 11.5818 11.5818 12.4930 12.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989-0.3488 ( 817 PWs) bands (ev): -4.4475 -4.4475 -0.6458 -0.6458 2.3068 2.3068 3.1549 3.1549 3.9701 3.9701 9.7884 9.7884 11.7557 11.7557 12.1711 12.1711 12.5666 12.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989-0.1870 ( 812 PWs) bands (ev): -4.8844 -4.8844 -0.9814 -0.9814 3.6692 3.6692 4.0423 4.0423 4.4383 4.4383 10.5996 10.5996 10.8246 10.8246 11.1664 11.1664 11.8323 11.8323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989-0.0252 ( 811 PWs) bands (ev): -5.0638 -5.0638 -1.6489 -1.6489 5.0290 5.0290 5.2865 5.2865 5.8723 5.8723 8.8829 8.8829 9.5064 9.5064 10.2392 10.2392 12.4623 12.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989 0.1366 ( 813 PWs) bands (ev): -4.9306 -4.9306 -2.2238 -2.2238 6.0722 6.0722 6.3809 6.3809 7.0784 7.0784 7.6580 7.6580 8.0833 8.0833 8.7644 8.7644 14.1372 14.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1989-0.9960 ( 811 PWs) bands (ev): -4.4957 -4.4957 -2.5627 -2.5627 4.3405 4.3405 6.0917 6.0917 6.7579 6.7579 7.8039 7.8039 8.5227 8.5227 10.6061 10.6061 14.2918 14.2918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989-0.8342 ( 806 PWs) bands (ev): -3.8912 -3.8912 -2.5910 -2.5910 2.5871 2.5871 4.9811 4.9811 5.4516 5.4516 9.1201 9.1201 10.0131 10.0131 12.4659 12.4659 13.3065 13.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989-0.6724 ( 813 PWs) bands (ev): -3.6090 -3.6090 -2.0721 -2.0721 1.5278 1.5278 4.1332 4.1332 4.4100 4.4100 10.3554 10.3554 10.8923 10.8923 11.4787 11.4787 13.2865 13.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1989-0.5106 ( 806 PWs) bands (ev): -3.9139 -3.9139 -1.1576 -1.1576 1.4549 1.4549 3.3677 3.3677 3.9379 3.9379 9.9560 9.9560 11.3452 11.3452 11.9571 11.9571 13.1411 13.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8580 0.0581 ( 811 PWs) bands (ev): -3.9309 -3.9309 -1.0981 -1.0981 1.5373 1.5373 3.1363 3.1363 3.9034 3.9034 10.2470 10.2470 11.3723 11.3723 11.9839 11.9839 13.3798 13.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8580 0.2199 ( 816 PWs) bands (ev): -4.2825 -4.2825 -1.3744 -1.3744 2.6274 2.6274 3.0253 3.0253 4.9433 4.9433 10.2074 10.2074 10.8390 10.8390 12.1154 12.1154 12.4552 12.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8580 0.3817 ( 812 PWs) bands (ev): -4.5099 -4.5099 -1.9818 -1.9818 3.4030 3.4030 4.3233 4.3233 6.4573 6.4573 8.3358 8.3358 10.4314 10.4314 11.6943 11.6943 12.6784 12.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8580 0.5435 ( 811 PWs) bands (ev): -4.4957 -4.4957 -2.5627 -2.5627 4.3405 4.3405 6.0917 6.0917 6.7579 6.7579 7.8039 7.8039 8.5227 8.5227 10.6061 10.6061 14.2918 14.2918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8580-0.5890 ( 813 PWs) bands (ev): -4.2425 -4.2425 -2.8862 -2.8862 4.7792 4.7792 5.4799 5.4799 6.0527 6.0527 8.5486 8.5486 9.1323 9.1323 10.0507 10.0507 13.9303 13.9303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8580-0.4272 ( 812 PWs) bands (ev): -3.9080 -3.9080 -2.7679 -2.7679 3.5307 3.5307 3.8019 3.8019 7.1535 7.1535 7.5520 7.5520 11.0765 11.0765 11.5682 11.5682 13.8471 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8580-0.2654 ( 807 PWs) bands (ev): -3.7046 -3.7046 -2.1532 -2.1532 2.0989 2.0989 2.9514 2.9514 5.9132 5.9132 8.9545 8.9545 11.6177 11.6177 12.6607 12.6607 13.0100 13.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8580-0.1037 ( 813 PWs) bands (ev): -3.6896 -3.6896 -1.4197 -1.4197 1.3075 1.3075 2.8119 2.8119 4.6008 4.6008 10.3159 10.3159 10.5502 10.5502 12.7217 12.7217 13.7303 13.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7070-0.0000 ( 810 PWs) bands (ev): -3.5374 -3.5374 -1.8482 -1.8482 1.5603 1.5603 3.5420 3.5420 4.1898 4.1898 10.1179 10.1179 10.5788 10.5788 12.0882 12.0882 13.4518 13.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7070 0.1618 ( 809 PWs) bands (ev): -3.6262 -3.6262 -1.9460 -1.9460 2.0555 2.0555 2.6105 2.6105 5.6314 5.6314 8.7957 8.7957 11.5407 11.5407 12.5133 12.5133 12.9320 12.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7070 0.3236 ( 809 PWs) bands (ev): -3.7927 -3.7927 -2.2271 -2.2271 2.1714 2.1714 3.3753 3.3753 6.9532 6.9532 7.6407 7.6407 11.4548 11.4548 12.4969 12.4969 13.4585 13.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7070 0.4854 ( 806 PWs) bands (ev): -3.8912 -3.8912 -2.5910 -2.5910 2.5871 2.5871 4.9811 4.9811 5.4516 5.4516 9.1201 9.1201 10.0131 10.0131 12.4659 12.4659 13.3065 13.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7070-0.6472 ( 812 PWs) bands (ev): -3.9080 -3.9080 -2.7679 -2.7679 3.5307 3.5307 3.8019 3.8019 7.1535 7.1535 7.5520 7.5520 11.0765 11.0765 11.5682 11.5682 13.8471 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7070-0.4854 ( 806 PWs) bands (ev): -3.8912 -3.8912 -2.5910 -2.5910 2.5871 2.5871 4.9811 4.9811 5.4516 5.4516 9.1201 9.1201 10.0131 10.0131 12.4659 12.4659 13.3065 13.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7070-0.3236 ( 809 PWs) bands (ev): -3.7927 -3.7927 -2.2271 -2.2271 2.1714 2.1714 3.3753 3.3753 6.9532 6.9532 7.6407 7.6407 11.4548 11.4548 12.4969 12.4969 13.4585 13.4586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7070-0.1618 ( 809 PWs) bands (ev): -3.6262 -3.6262 -1.9460 -1.9460 2.0555 2.0555 2.6105 2.6105 5.6314 5.6314 8.7957 8.7957 11.5407 11.5407 12.5133 12.5133 12.9320 12.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5560-0.0581 ( 810 PWs) bands (ev): -3.6768 -3.6768 -2.2761 -2.2761 2.4762 2.4762 4.3351 4.3351 4.9126 4.9126 8.4866 8.4866 9.2220 9.2220 12.2223 12.2223 14.4696 14.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5560 0.1037 ( 805 PWs) bands (ev): -3.6456 -3.6456 -2.0514 -2.0514 2.2273 2.2273 2.9770 2.9770 6.4108 6.4108 7.2598 7.2598 10.8302 10.8302 12.5527 12.5527 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5560 0.2654 ( 810 PWs) bands (ev): -3.5969 -3.5969 -2.0036 -2.0036 1.8384 1.8384 2.9215 2.9215 5.7879 5.7879 8.5773 8.5773 11.4310 11.4310 12.1528 12.1528 12.6435 12.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5560 0.4272 ( 813 PWs) bands (ev): -3.6090 -3.6090 -2.0721 -2.0721 1.5278 1.5278 4.1332 4.1332 4.4100 4.4100 10.3554 10.3554 10.8923 10.8923 11.4787 11.4787 13.2865 13.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5560-0.7053 ( 807 PWs) bands (ev): -3.7046 -3.7046 -2.1532 -2.1532 2.0989 2.0989 2.9514 2.9514 5.9132 5.9132 8.9545 8.9545 11.6177 11.6177 12.6607 12.6607 13.0100 13.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5560-0.5435 ( 809 PWs) bands (ev): -3.7927 -3.7927 -2.2271 -2.2271 2.1714 2.1714 3.3753 3.3753 6.9532 6.9532 7.6407 7.6407 11.4548 11.4548 12.4969 12.4969 13.4585 13.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5560-0.3817 ( 806 PWs) bands (ev): -3.7833 -3.7833 -2.3639 -2.3639 2.2104 2.2104 4.8998 4.8998 5.3414 5.3414 8.8467 8.8467 9.5784 9.5784 11.5962 11.5962 13.0352 13.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5560-0.2199 ( 806 PWs) bands (ev): -3.7109 -3.7109 -2.4419 -2.4419 3.0178 3.0178 3.5622 3.5622 6.7781 6.7781 7.1904 7.1904 9.9452 9.9452 11.0007 11.0007 13.4406 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4050-0.1163 ( 817 PWs) bands (ev): -4.2516 -4.2516 -2.1388 -2.1388 4.0758 4.0758 5.4546 5.4546 6.0432 6.0432 6.9204 6.9204 7.7855 7.7855 10.1090 10.1090 13.8279 13.8279 occupation numbers 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 k = 0.3750-0.4050 0.0455 ( 817 PWs) bands (ev): -4.3307 -4.3307 -1.6136 -1.6136 3.2335 3.2335 3.9538 3.9538 5.7436 5.7436 7.4663 7.4663 9.8022 9.8022 11.5613 11.5613 12.8039 12.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4050 0.2073 ( 810 PWs) bands (ev): -4.1876 -4.1876 -1.2196 -1.2196 2.4058 2.4058 3.0663 3.0663 4.7131 4.7131 9.5651 9.5651 10.6951 10.6951 11.5818 11.5818 12.4930 12.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4050 0.3691 ( 806 PWs) bands (ev): -3.9139 -3.9139 -1.1576 -1.1576 1.4549 1.4549 3.3677 3.3677 3.9379 3.9379 9.9560 9.9560 11.3452 11.3452 11.9571 11.9571 13.1411 13.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4050-0.7634 ( 813 PWs) bands (ev): -3.6896 -3.6896 -1.4197 -1.4197 1.3075 1.3075 2.8119 2.8119 4.6008 4.6008 10.3159 10.3159 10.5502 10.5502 12.7217 12.7217 13.7303 13.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4050-0.6016 ( 809 PWs) bands (ev): -3.6262 -3.6262 -1.9460 -1.9460 2.0555 2.0555 2.6105 2.6105 5.6314 5.6314 8.7957 8.7957 11.5407 11.5407 12.5133 12.5133 12.9320 12.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4050-0.4398 ( 806 PWs) bands (ev): -3.7109 -3.7109 -2.4419 -2.4419 3.0178 3.0178 3.5622 3.5622 6.7781 6.7781 7.1904 7.1904 9.9452 9.9452 11.0007 11.0007 13.4406 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4050-0.2781 ( 822 PWs) bands (ev): -3.9788 -3.9788 -2.5009 -2.5009 4.0311 4.0311 5.2506 5.2506 5.7118 5.7118 7.9801 7.9801 8.2127 8.2127 9.0270 9.0270 13.2432 13.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 0.2325 ( 816 PWs) bands (ev): -3.9465 -3.9465 -2.7598 -2.7598 5.7150 5.7150 6.0277 6.0277 6.2320 6.2320 6.8321 6.8321 7.1577 7.1577 7.4906 7.4906 15.5675 15.5675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3387 0.3943 ( 815 PWs) bands (ev): -4.0022 -4.0022 -2.4574 -2.4574 4.4405 4.4405 4.7361 4.7361 5.4926 5.4926 7.6583 7.6583 8.5156 8.5156 9.4404 9.4404 14.8764 14.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 0.5561 ( 808 PWs) bands (ev): -4.0174 -4.0174 -1.7863 -1.7863 2.7618 2.7618 3.7343 3.7343 4.4647 4.4647 9.5133 9.5133 10.3320 10.3320 11.6473 11.6473 12.3308 12.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387 0.7179 ( 811 PWs) bands (ev): -3.9309 -3.9309 -1.0981 -1.0981 1.5373 1.5373 3.1363 3.1363 3.9034 3.9034 10.2470 10.2470 11.3723 11.3723 11.9839 11.9839 13.3798 13.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3387-0.4146 ( 812 PWs) bands (ev): -3.8687 -3.8687 -0.7838 -0.7838 1.0703 1.0703 2.9273 2.9273 3.7463 3.7463 9.5368 9.5368 12.1553 12.1553 12.7977 12.7977 14.0965 14.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897 0.1744 ( 815 PWs) bands (ev): -4.0022 -4.0022 -2.4574 -2.4574 4.4405 4.4405 4.7361 4.7361 5.4926 5.4926 7.6583 7.6583 8.5156 8.5156 9.4404 9.4404 14.8764 14.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897 0.3362 ( 807 PWs) bands (ev): -4.3184 -4.3184 -2.1433 -2.1433 3.5596 3.5596 5.8954 5.8954 6.5104 6.5104 7.4242 7.4242 7.9510 7.9510 9.4058 9.4058 15.0114 15.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897 0.4980 ( 805 PWs) bands (ev): -4.4222 -4.4222 -1.7026 -1.7026 2.9476 2.9476 4.2123 4.2123 6.2271 6.2271 8.2048 8.2048 10.0371 10.0371 11.0320 11.0320 12.9506 12.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897 0.6598 ( 816 PWs) bands (ev): -4.2825 -4.2825 -1.3744 -1.3744 2.6274 2.6274 3.0253 3.0253 4.9433 4.9433 10.2074 10.2074 10.8390 10.8390 12.1154 12.1154 12.4552 12.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897-0.4727 ( 813 PWs) bands (ev): -3.9786 -3.9786 -1.2690 -1.2690 1.5965 1.5965 3.4420 3.4420 3.9680 3.9680 10.0509 10.0509 11.6001 11.6001 12.3475 12.3475 13.5405 13.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897-0.3110 ( 813 PWs) bands (ev): -3.6896 -3.6896 -1.4197 -1.4197 1.3075 1.3075 2.8119 2.8119 4.6008 4.6008 10.3159 10.3159 10.5502 10.5502 12.7217 12.7217 13.7303 13.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897-0.1492 ( 801 PWs) bands (ev): -3.5763 -3.5763 -1.8961 -1.8961 1.9356 1.9356 2.7058 2.7058 5.4584 5.4584 8.3655 8.3655 11.8334 11.8334 12.5215 12.5215 12.7606 12.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4897 0.0126 ( 806 PWs) bands (ev): -3.6760 -3.6760 -2.3914 -2.3914 3.2571 3.2571 3.4264 3.4264 6.3631 6.3631 6.5609 6.5609 10.6114 10.6114 11.0552 11.0552 14.6275 14.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6407 0.1163 ( 808 PWs) bands (ev): -4.0174 -4.0174 -1.7863 -1.7863 2.7618 2.7618 3.7343 3.7343 4.4647 4.4647 9.5133 9.5133 10.3320 10.3320 11.6473 11.6473 12.3308 12.3308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6407 0.2781 ( 805 PWs) bands (ev): -4.4222 -4.4222 -1.7026 -1.7026 2.9476 2.9476 4.2123 4.2123 6.2271 6.2271 8.2048 8.2048 10.0371 10.0371 11.0320 11.0320 12.9506 12.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6407 0.4398 ( 809 PWs) bands (ev): -4.6053 -4.6053 -1.7716 -1.7716 2.7984 2.7984 5.7935 5.7935 6.4096 6.4096 8.0062 8.0062 8.8198 8.8198 11.8878 11.8878 13.9936 13.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6407 0.6016 ( 812 PWs) bands (ev): -4.5099 -4.5099 -1.9818 -1.9818 3.4030 3.4030 4.3233 4.3233 6.4573 6.4573 8.3358 8.3358 10.4314 10.4314 11.6943 11.6943 12.6784 12.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6407-0.5309 ( 813 PWs) bands (ev): -4.1642 -4.1642 -2.1489 -2.1489 2.9320 2.9320 4.4340 4.4340 4.7285 4.7285 10.2013 10.2013 10.8590 10.8590 11.7248 11.7248 12.1321 12.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6407-0.3691 ( 807 PWs) bands (ev): -3.7046 -3.7046 -2.1532 -2.1532 2.0989 2.0989 2.9514 2.9514 5.9132 5.9132 8.9545 8.9545 11.6177 11.6177 12.6607 12.6607 13.0100 13.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6407-0.2073 ( 804 PWs) bands (ev): -3.4244 -3.4244 -2.0212 -2.0212 1.9102 1.9102 2.0316 2.0316 7.0009 7.0009 7.3872 7.3872 12.4953 12.4954 12.7540 12.7540 13.5210 13.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8310 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6407-0.0455 ( 801 PWs) bands (ev): -3.5763 -3.5763 -1.8961 -1.8961 1.9356 1.9356 2.7058 2.7058 5.4584 5.4584 8.3655 8.3655 11.8334 11.8334 12.5215 12.5215 12.7606 12.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7917 0.0581 ( 811 PWs) bands (ev): -3.9309 -3.9309 -1.0981 -1.0981 1.5373 1.5373 3.1363 3.1363 3.9034 3.9034 10.2470 10.2470 11.3723 11.3723 11.9839 11.9839 13.3798 13.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7917 0.2199 ( 816 PWs) bands (ev): -4.2825 -4.2825 -1.3744 -1.3744 2.6274 2.6274 3.0253 3.0253 4.9433 4.9433 10.2074 10.2074 10.8390 10.8390 12.1154 12.1154 12.4552 12.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7917 0.3817 ( 812 PWs) bands (ev): -4.5099 -4.5099 -1.9818 -1.9818 3.4030 3.4030 4.3233 4.3233 6.4573 6.4573 8.3358 8.3358 10.4314 10.4314 11.6943 11.6943 12.6784 12.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7917 0.5435 ( 811 PWs) bands (ev): -4.4957 -4.4957 -2.5627 -2.5627 4.3405 4.3405 6.0917 6.0917 6.7579 6.7579 7.8039 7.8039 8.5227 8.5227 10.6061 10.6061 14.2918 14.2918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7917-0.5890 ( 813 PWs) bands (ev): -4.2425 -4.2425 -2.8862 -2.8862 4.7792 4.7792 5.4799 5.4799 6.0527 6.0527 8.5486 8.5486 9.1323 9.1323 10.0507 10.0507 13.9303 13.9303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7917-0.4272 ( 812 PWs) bands (ev): -3.9080 -3.9080 -2.7679 -2.7679 3.5307 3.5307 3.8019 3.8019 7.1535 7.1535 7.5520 7.5520 11.0765 11.0765 11.5682 11.5682 13.8472 13.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7917-0.2654 ( 807 PWs) bands (ev): -3.7046 -3.7046 -2.1532 -2.1532 2.0989 2.0989 2.9514 2.9514 5.9132 5.9132 8.9545 8.9545 11.6177 11.6177 12.6607 12.6607 13.0100 13.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7917-0.1037 ( 813 PWs) bands (ev): -3.6896 -3.6896 -1.4197 -1.4197 1.3075 1.3075 2.8119 2.8119 4.6008 4.6008 10.3159 10.3159 10.5502 10.5502 12.7217 12.7217 13.7303 13.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2652 0.4651 ( 812 PWs) bands (ev): -3.8687 -3.8687 -0.7838 -0.7838 1.0703 1.0703 2.9273 2.9273 3.7463 3.7463 9.5368 9.5368 12.1553 12.1553 12.7977 12.7977 14.0965 14.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2652 0.6269 ( 813 PWs) bands (ev): -3.9786 -3.9786 -1.2690 -1.2690 1.5965 1.5965 3.4420 3.4420 3.9680 3.9680 10.0509 10.0509 11.6001 11.6001 12.3475 12.3475 13.5405 13.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2652 0.7887 ( 813 PWs) bands (ev): -4.1642 -4.1642 -2.1489 -2.1489 2.9320 2.9320 4.4340 4.4340 4.7285 4.7285 10.2013 10.2013 10.8590 10.8590 11.7248 11.7248 12.1321 12.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2652 0.9504 ( 813 PWs) bands (ev): -4.2425 -4.2425 -2.8862 -2.8862 4.7792 4.7792 5.4799 5.4799 6.0527 6.0527 8.5486 8.5486 9.1323 9.1323 10.0507 10.0507 13.9303 13.9303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2652-0.1821 ( 828 PWs) bands (ev): -4.2299 -4.2299 -3.1932 -3.1932 6.4165 6.4165 6.6169 6.6169 6.9281 6.9281 7.5938 7.5938 7.6170 7.6170 8.2905 8.2905 15.6723 15.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0226 ev ! total energy = -40.35998865 Ry Harris-Foulkes estimate = -40.35998865 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 7.83012034 Ry hartree contribution = 1.04462805 Ry xc contribution = -23.66084524 Ry ewald contribution = -25.57387703 Ry smearing contrib. (-TS) = -0.00001477 Ry convergence has been achieved in 7 iterations Writing output data file SbAs.save init_run : 1.17s CPU 1.28s WALL ( 1 calls) electrons : 32.83s CPU 34.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.09s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.86s CPU 28.37s WALL ( 8 calls) sum_band : 5.78s CPU 5.93s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.16s CPU 0.16s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 4420 calls) cegterg : 26.07s CPU 26.96s WALL ( 2080 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.40s WALL ( 2080 calls) addusdens : 0.09s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 14.17s CPU 14.63s WALL ( 7404 calls) s_psi : 0.39s CPU 0.49s WALL ( 7404 calls) g_psi : 0.02s CPU 0.02s WALL ( 5064 calls) cdiaghg : 10.47s CPU 10.77s WALL ( 6884 calls) cegterg:over : 0.63s CPU 0.56s WALL ( 5064 calls) cegterg:upda : 0.42s CPU 0.46s WALL ( 5064 calls) cegterg:last : 0.22s CPU 0.22s WALL ( 2080 calls) cdiaghg:chol : 0.68s CPU 0.65s WALL ( 6884 calls) cdiaghg:inve : 0.15s CPU 0.15s WALL ( 6884 calls) cdiaghg:para : 0.84s CPU 0.85s WALL ( 13768 calls) Called by h_psi: h_psi:vloc : 12.95s CPU 13.37s WALL ( 7404 calls) h_psi:vnl : 1.19s CPU 1.24s WALL ( 7404 calls) add_vuspsi : 0.66s CPU 0.64s WALL ( 7404 calls) General routines calbec : 0.69s CPU 0.77s WALL ( 9484 calls) fft : 0.04s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 14.29s CPU 14.92s WALL ( 450852 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 7.89s CPU 8.20s WALL ( 451158 calls) PWSCF : 37.81s CPU 43.58s WALL This run was terminated on: 13:21:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=