Program PWSCF v.5.1.1 starts on 21Jul2015 at 7: 2:31 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 24 7 1450 518 87 Max 49 25 8 1453 531 92 Sum 2309 1175 357 69677 25163 4305 bravais-lattice index = 14 lattice parameter (alat) = 10.2316 a.u. unit-cell volume = 511.6849 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.231590 celldm(2)= 1.000000 celldm(3)= 0.694823 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.726145 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.726145 0.687541 0.000000 ) a(3) = ( 0.000000 0.000000 0.694823 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.056148 -0.000000 ) b(2) = ( 0.000000 1.454458 -0.000000 ) b(3) = ( 0.000000 0.000000 1.439214 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Ge 4.00 72.64000 Ge( 1.00) Sc 11.00 44.95590 Sc( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2056021), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.4112041), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.6168062), wk = 0.0058309 k( 5) = ( 0.0000000 0.2077798 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.2077798 0.2056021), wk = 0.0058309 k( 7) = ( 0.0000000 0.2077798 0.4112041), wk = 0.0058309 k( 8) = ( 0.0000000 0.2077798 0.6168062), wk = 0.0058309 k( 9) = ( 0.0000000 0.4155595 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.4155595 0.2056021), wk = 0.0058309 k( 11) = ( 0.0000000 0.4155595 0.4112041), wk = 0.0058309 k( 12) = ( 0.0000000 0.4155595 0.6168062), wk = 0.0058309 k( 13) = ( 0.0000000 0.6233393 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.6233393 0.2056021), wk = 0.0058309 k( 15) = ( 0.0000000 0.6233393 0.4112041), wk = 0.0058309 k( 16) = ( 0.0000000 0.6233393 0.6168062), wk = 0.0058309 k( 17) = ( 0.1428571 0.1508783 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.1508783 0.2056021), wk = 0.0058309 k( 19) = ( 0.1428571 0.1508783 0.4112041), wk = 0.0058309 k( 20) = ( 0.1428571 0.1508783 0.6168062), wk = 0.0058309 k( 21) = ( 0.1428571 0.3586581 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.3586581 0.2056021), wk = 0.0058309 k( 23) = ( 0.1428571 0.3586581 0.4112041), wk = 0.0058309 k( 24) = ( 0.1428571 0.3586581 0.6168062), wk = 0.0058309 k( 25) = ( 0.1428571 0.5664378 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.5664378 0.2056021), wk = 0.0058309 k( 27) = ( 0.1428571 0.5664378 0.4112041), wk = 0.0058309 k( 28) = ( 0.1428571 0.5664378 0.6168062), wk = 0.0058309 k( 29) = ( 0.1428571 0.7742176 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.7742176 0.2056021), wk = 0.0058309 k( 31) = ( 0.1428571 0.7742176 0.4112041), wk = 0.0058309 k( 32) = ( 0.1428571 0.7742176 0.6168062), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4724610 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4724610 0.2056021), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4724610 0.4112041), wk = 0.0058309 k( 36) = ( 0.1428571 -0.4724610 0.6168062), wk = 0.0058309 k( 37) = ( 0.1428571 -0.2646812 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2646812 0.2056021), wk = 0.0058309 k( 39) = ( 0.1428571 -0.2646812 0.4112041), wk = 0.0058309 k( 40) = ( 0.1428571 -0.2646812 0.6168062), wk = 0.0058309 k( 41) = ( 0.1428571 -0.0569014 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0569014 0.2056021), wk = 0.0058309 k( 43) = ( 0.1428571 -0.0569014 0.4112041), wk = 0.0058309 k( 44) = ( 0.1428571 -0.0569014 0.6168062), wk = 0.0058309 k( 45) = ( 0.2857143 0.3017566 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.3017566 0.2056021), wk = 0.0058309 k( 47) = ( 0.2857143 0.3017566 0.4112041), wk = 0.0058309 k( 48) = ( 0.2857143 0.3017566 0.6168062), wk = 0.0058309 k( 49) = ( 0.2857143 0.5095364 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.5095364 0.2056021), wk = 0.0058309 k( 51) = ( 0.2857143 0.5095364 0.4112041), wk = 0.0058309 k( 52) = ( 0.2857143 0.5095364 0.6168062), wk = 0.0058309 k( 53) = ( 0.2857143 0.7173161 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.7173161 0.2056021), wk = 0.0058309 k( 55) = ( 0.2857143 0.7173161 0.4112041), wk = 0.0058309 k( 56) = ( 0.2857143 0.7173161 0.6168062), wk = 0.0058309 k( 57) = ( 0.2857143 0.9250959 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.9250959 0.2056021), wk = 0.0058309 k( 59) = ( 0.2857143 0.9250959 0.4112041), wk = 0.0058309 k( 60) = ( 0.2857143 0.9250959 0.6168062), wk = 0.0058309 k( 61) = ( 0.2857143 -0.3215827 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3215827 0.2056021), wk = 0.0058309 k( 63) = ( 0.2857143 -0.3215827 0.4112041), wk = 0.0058309 k( 64) = ( 0.2857143 -0.3215827 0.6168062), wk = 0.0058309 k( 65) = ( 0.2857143 -0.1138029 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.1138029 0.2056021), wk = 0.0058309 k( 67) = ( 0.2857143 -0.1138029 0.4112041), wk = 0.0058309 k( 68) = ( 0.2857143 -0.1138029 0.6168062), wk = 0.0058309 k( 69) = ( 0.2857143 0.0939769 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.0939769 0.2056021), wk = 0.0058309 k( 71) = ( 0.2857143 0.0939769 0.4112041), wk = 0.0058309 k( 72) = ( 0.2857143 0.0939769 0.6168062), wk = 0.0058309 k( 73) = ( 0.4285714 0.4526349 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.4526349 0.2056021), wk = 0.0058309 k( 75) = ( 0.4285714 0.4526349 0.4112041), wk = 0.0058309 k( 76) = ( 0.4285714 0.4526349 0.6168062), wk = 0.0058309 k( 77) = ( 0.4285714 0.6604147 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.6604147 0.2056021), wk = 0.0058309 k( 79) = ( 0.4285714 0.6604147 0.4112041), wk = 0.0058309 k( 80) = ( 0.4285714 0.6604147 0.6168062), wk = 0.0058309 k( 81) = ( 0.4285714 0.8681944 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.8681944 0.2056021), wk = 0.0058309 k( 83) = ( 0.4285714 0.8681944 0.4112041), wk = 0.0058309 k( 84) = ( 0.4285714 0.8681944 0.6168062), wk = 0.0058309 k( 85) = ( 0.4285714 1.0759742 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.0759742 0.2056021), wk = 0.0058309 k( 87) = ( 0.4285714 1.0759742 0.4112041), wk = 0.0058309 k( 88) = ( 0.4285714 1.0759742 0.6168062), wk = 0.0058309 k( 89) = ( 0.4285714 -0.1707043 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1707043 0.2056021), wk = 0.0058309 k( 91) = ( 0.4285714 -0.1707043 0.4112041), wk = 0.0058309 k( 92) = ( 0.4285714 -0.1707043 0.6168062), wk = 0.0058309 k( 93) = ( 0.4285714 0.0370754 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.0370754 0.2056021), wk = 0.0058309 k( 95) = ( 0.4285714 0.0370754 0.4112041), wk = 0.0058309 k( 96) = ( 0.4285714 0.0370754 0.6168062), wk = 0.0058309 k( 97) = ( 0.4285714 0.2448552 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.2448552 0.2056021), wk = 0.0058309 k( 99) = ( 0.4285714 0.2448552 0.4112041), wk = 0.0058309 k( 100) = ( 0.4285714 0.2448552 0.6168062), wk = 0.0058309 k( 101) = ( 0.0000000 -0.2077798 0.2056021), wk = 0.0058309 k( 102) = ( 0.0000000 -0.2077798 0.4112041), wk = 0.0058309 k( 103) = ( 0.0000000 -0.2077798 0.6168062), wk = 0.0058309 k( 104) = ( 0.0000000 -0.4155595 0.2056021), wk = 0.0058309 k( 105) = ( 0.0000000 -0.4155595 0.4112041), wk = 0.0058309 k( 106) = ( 0.0000000 -0.4155595 0.6168062), wk = 0.0058309 k( 107) = ( 0.0000000 -0.6233393 0.2056021), wk = 0.0058309 k( 108) = ( 0.0000000 -0.6233393 0.4112041), wk = 0.0058309 k( 109) = ( 0.0000000 -0.6233393 0.6168062), wk = 0.0058309 k( 110) = ( -0.1428571 -0.1508783 0.2056021), wk = 0.0058309 k( 111) = ( -0.1428571 -0.1508783 0.4112041), wk = 0.0058309 k( 112) = ( -0.1428571 -0.1508783 0.6168062), wk = 0.0058309 k( 113) = ( -0.1428571 -0.3586581 0.2056021), wk = 0.0058309 k( 114) = ( -0.1428571 -0.3586581 0.4112041), wk = 0.0058309 k( 115) = ( -0.1428571 -0.3586581 0.6168062), wk = 0.0058309 k( 116) = ( -0.1428571 -0.5664378 0.2056021), wk = 0.0058309 k( 117) = ( -0.1428571 -0.5664378 0.4112041), wk = 0.0058309 k( 118) = ( -0.1428571 -0.5664378 0.6168062), wk = 0.0058309 k( 119) = ( -0.1428571 -0.7742176 0.2056021), wk = 0.0058309 k( 120) = ( -0.1428571 -0.7742176 0.4112041), wk = 0.0058309 k( 121) = ( -0.1428571 -0.7742176 0.6168062), wk = 0.0058309 k( 122) = ( -0.1428571 0.4724610 0.2056021), wk = 0.0058309 k( 123) = ( -0.1428571 0.4724610 0.4112041), wk = 0.0058309 k( 124) = ( -0.1428571 0.4724610 0.6168062), wk = 0.0058309 k( 125) = ( -0.1428571 0.2646812 0.2056021), wk = 0.0058309 k( 126) = ( -0.1428571 0.2646812 0.4112041), wk = 0.0058309 k( 127) = ( -0.1428571 0.2646812 0.6168062), wk = 0.0058309 k( 128) = ( -0.1428571 0.0569014 0.2056021), wk = 0.0058309 k( 129) = ( -0.1428571 0.0569014 0.4112041), wk = 0.0058309 k( 130) = ( -0.1428571 0.0569014 0.6168062), wk = 0.0058309 k( 131) = ( -0.2857143 -0.3017566 0.2056021), wk = 0.0058309 k( 132) = ( -0.2857143 -0.3017566 0.4112041), wk = 0.0058309 k( 133) = ( -0.2857143 -0.3017566 0.6168062), wk = 0.0058309 k( 134) = ( -0.2857143 -0.5095364 0.2056021), wk = 0.0058309 k( 135) = ( -0.2857143 -0.5095364 0.4112041), wk = 0.0058309 k( 136) = ( -0.2857143 -0.5095364 0.6168062), wk = 0.0058309 k( 137) = ( -0.2857143 -0.7173161 0.2056021), wk = 0.0058309 k( 138) = ( -0.2857143 -0.7173161 0.4112041), wk = 0.0058309 k( 139) = ( -0.2857143 -0.7173161 0.6168062), wk = 0.0058309 k( 140) = ( -0.2857143 -0.9250959 0.2056021), wk = 0.0058309 k( 141) = ( -0.2857143 -0.9250959 0.4112041), wk = 0.0058309 k( 142) = ( -0.2857143 -0.9250959 0.6168062), wk = 0.0058309 k( 143) = ( -0.2857143 0.3215827 0.2056021), wk = 0.0058309 k( 144) = ( -0.2857143 0.3215827 0.4112041), wk = 0.0058309 k( 145) = ( -0.2857143 0.3215827 0.6168062), wk = 0.0058309 k( 146) = ( -0.2857143 0.1138029 0.2056021), wk = 0.0058309 k( 147) = ( -0.2857143 0.1138029 0.4112041), wk = 0.0058309 k( 148) = ( -0.2857143 0.1138029 0.6168062), wk = 0.0058309 k( 149) = ( -0.2857143 -0.0939769 0.2056021), wk = 0.0058309 k( 150) = ( -0.2857143 -0.0939769 0.4112041), wk = 0.0058309 k( 151) = ( -0.2857143 -0.0939769 0.6168062), wk = 0.0058309 k( 152) = ( -0.4285714 -0.4526349 0.2056021), wk = 0.0058309 k( 153) = ( -0.4285714 -0.4526349 0.4112041), wk = 0.0058309 k( 154) = ( -0.4285714 -0.4526349 0.6168062), wk = 0.0058309 k( 155) = ( -0.4285714 -0.6604147 0.2056021), wk = 0.0058309 k( 156) = ( -0.4285714 -0.6604147 0.4112041), wk = 0.0058309 k( 157) = ( -0.4285714 -0.6604147 0.6168062), wk = 0.0058309 k( 158) = ( -0.4285714 -0.8681944 0.2056021), wk = 0.0058309 k( 159) = ( -0.4285714 -0.8681944 0.4112041), wk = 0.0058309 k( 160) = ( -0.4285714 -0.8681944 0.6168062), wk = 0.0058309 k( 161) = ( -0.4285714 -1.0759742 0.2056021), wk = 0.0058309 k( 162) = ( -0.4285714 -1.0759742 0.4112041), wk = 0.0058309 k( 163) = ( -0.4285714 -1.0759742 0.6168062), wk = 0.0058309 k( 164) = ( -0.4285714 0.1707043 0.2056021), wk = 0.0058309 k( 165) = ( -0.4285714 0.1707043 0.4112041), wk = 0.0058309 k( 166) = ( -0.4285714 0.1707043 0.6168062), wk = 0.0058309 k( 167) = ( -0.4285714 -0.0370754 0.2056021), wk = 0.0058309 k( 168) = ( -0.4285714 -0.0370754 0.4112041), wk = 0.0058309 k( 169) = ( -0.4285714 -0.0370754 0.6168062), wk = 0.0058309 k( 170) = ( -0.4285714 -0.2448552 0.2056021), wk = 0.0058309 k( 171) = ( -0.4285714 -0.2448552 0.4112041), wk = 0.0058309 k( 172) = ( -0.4285714 -0.2448552 0.6168062), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 17) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 19) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 20) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 41) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 45) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 47) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 48) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 69) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 73) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 75) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 76) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 101) = ( 0.0000000 -0.1428571 0.1428571), wk = 0.0058309 k( 102) = ( 0.0000000 -0.1428571 0.2857143), wk = 0.0058309 k( 103) = ( 0.0000000 -0.1428571 0.4285714), wk = 0.0058309 k( 104) = ( 0.0000000 -0.2857143 0.1428571), wk = 0.0058309 k( 105) = ( 0.0000000 -0.2857143 0.2857143), wk = 0.0058309 k( 106) = ( 0.0000000 -0.2857143 0.4285714), wk = 0.0058309 k( 107) = ( 0.0000000 -0.4285714 0.1428571), wk = 0.0058309 k( 108) = ( 0.0000000 -0.4285714 0.2857143), wk = 0.0058309 k( 109) = ( 0.0000000 -0.4285714 0.4285714), wk = 0.0058309 k( 110) = ( -0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 111) = ( -0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 112) = ( -0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 113) = ( -0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 114) = ( -0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 115) = ( -0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 116) = ( -0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 117) = ( -0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 118) = ( -0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 119) = ( -0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 120) = ( -0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 121) = ( -0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 122) = ( -0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 123) = ( -0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 124) = ( -0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 125) = ( -0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 126) = ( -0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 127) = ( -0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 128) = ( -0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 129) = ( -0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 130) = ( -0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 131) = ( -0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 132) = ( -0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 133) = ( -0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 134) = ( -0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 135) = ( -0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 136) = ( -0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 137) = ( -0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 138) = ( -0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 139) = ( -0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 140) = ( -0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 141) = ( -0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 142) = ( -0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 143) = ( -0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 144) = ( -0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 145) = ( -0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 146) = ( -0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 147) = ( -0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 148) = ( -0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 149) = ( -0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 150) = ( -0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 151) = ( -0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 152) = ( -0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 153) = ( -0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 154) = ( -0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 155) = ( -0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 156) = ( -0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 157) = ( -0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 158) = ( -0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 159) = ( -0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 160) = ( -0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 161) = ( -0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 162) = ( -0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 163) = ( -0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 164) = ( -0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 165) = ( -0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 166) = ( -0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 167) = ( -0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 168) = ( -0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 169) = ( -0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 170) = ( -0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 171) = ( -0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 172) = ( -0.4285714 0.1428571 0.4285714), wk = 0.0058309 Dense grid: 69677 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 25163 G-vectors FFT dimensions: ( 48, 48, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 144, 38) NL pseudopotentials 0.11 Mb ( 72, 96) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1452) G-vector shells 0.01 Mb ( 736) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 144, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 29.99347, renormalised to 30.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 46.6 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 5.3 total cpu time spent up to now is 108.4 secs total energy = -219.59007080 Ry Harris-Foulkes estimate = -219.60474140 Ry estimated scf accuracy < 0.04725249 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 126.0 secs total energy = -219.58518570 Ry Harris-Foulkes estimate = -219.59184179 Ry estimated scf accuracy < 0.01577186 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 5.3 total cpu time spent up to now is 165.8 secs total energy = -219.60084494 Ry Harris-Foulkes estimate = -219.59856552 Ry estimated scf accuracy < 0.02101208 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 183.0 secs total energy = -219.58773439 Ry Harris-Foulkes estimate = -219.60093267 Ry estimated scf accuracy < 0.02567862 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 4.3 total cpu time spent up to now is 211.8 secs total energy = -219.59328028 Ry Harris-Foulkes estimate = -219.59324312 Ry estimated scf accuracy < 0.00073855 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.46E-06, avg # of iterations = 9.8 total cpu time spent up to now is 257.1 secs total energy = -219.59307574 Ry Harris-Foulkes estimate = -219.59339328 Ry estimated scf accuracy < 0.00100512 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.46E-06, avg # of iterations = 2.2 total cpu time spent up to now is 277.2 secs total energy = -219.59294247 Ry Harris-Foulkes estimate = -219.59314446 Ry estimated scf accuracy < 0.00038423 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 4.8 total cpu time spent up to now is 306.5 secs total energy = -219.59304392 Ry Harris-Foulkes estimate = -219.59306046 Ry estimated scf accuracy < 0.00002114 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-08, avg # of iterations = 4.9 total cpu time spent up to now is 340.7 secs total energy = -219.59304828 Ry Harris-Foulkes estimate = -219.59306580 Ry estimated scf accuracy < 0.00003503 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-08, avg # of iterations = 4.9 total cpu time spent up to now is 370.8 secs total energy = -219.59305590 Ry Harris-Foulkes estimate = -219.59305742 Ry estimated scf accuracy < 0.00000285 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 393.9 secs total energy = -219.59305643 Ry Harris-Foulkes estimate = -219.59305644 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 4.9 total cpu time spent up to now is 431.6 secs total energy = -219.59305651 Ry Harris-Foulkes estimate = -219.59305653 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 448.8 secs total energy = -219.59305648 Ry Harris-Foulkes estimate = -219.59305651 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 4.1 total cpu time spent up to now is 480.0 secs total energy = -219.59305651 Ry Harris-Foulkes estimate = -219.59305653 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 497.2 secs total energy = -219.59305649 Ry Harris-Foulkes estimate = -219.59305651 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 4.0 total cpu time spent up to now is 524.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3133 PWs) bands (ev): -39.2774 -39.2774 -39.2479 -39.2479 -18.2946 -18.2946 -18.2024 -18.2024 -17.8172 -17.8172 -17.7561 -17.7561 -17.7166 -17.7166 -17.6629 -17.6629 -1.4986 -1.4986 3.3805 3.3805 6.8580 6.8580 8.0825 8.0825 8.6039 8.6039 9.2105 9.2105 10.3224 10.3224 10.8093 10.8093 11.3683 11.3683 12.0258 12.0258 12.1678 12.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2056 ( 3142 PWs) bands (ev): -39.2753 -39.2753 -39.2487 -39.2487 -18.2919 -18.2919 -18.2089 -18.2089 -17.8115 -17.8115 -17.7595 -17.7595 -17.7210 -17.7210 -17.6751 -17.6751 -1.2802 -1.2802 3.3655 3.3655 7.0094 7.0094 7.1516 7.1516 8.0798 8.0798 10.1703 10.1703 10.1798 10.1798 10.2261 10.2261 11.2619 11.2619 12.1274 12.1274 12.3905 12.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8940 0.8940 0.8073 0.8073 0.1227 0.1227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4112 ( 3162 PWs) bands (ev): -39.2697 -39.2697 -39.2513 -39.2513 -18.2838 -18.2838 -18.2267 -18.2267 -17.7957 -17.7957 -17.7644 -17.7644 -17.7332 -17.7332 -17.7049 -17.7049 -0.6381 -0.6381 2.9037 2.9037 6.1732 6.1732 7.4198 7.4198 8.1103 8.1103 9.3170 9.3170 9.3917 9.3917 10.0974 10.0974 11.8035 11.8035 12.3836 12.3836 12.4107 12.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6168 ( 3166 PWs) bands (ev): -39.2627 -39.2627 -39.2561 -39.2561 -18.2697 -18.2697 -18.2494 -18.2494 -17.7731 -17.7731 -17.7617 -17.7617 -17.7490 -17.7490 -17.7379 -17.7379 0.3853 0.3853 1.6837 1.6837 6.5370 6.5370 7.4149 7.4149 8.2733 8.2733 8.6593 8.6593 8.7798 8.7798 9.3583 9.3583 12.6819 12.6819 12.7259 12.7259 12.8221 12.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2078-0.0000 ( 3140 PWs) bands (ev): -39.2760 -39.2760 -39.2487 -39.2487 -18.2927 -18.2927 -18.2092 -18.2092 -17.8148 -17.8148 -17.7573 -17.7573 -17.7224 -17.7224 -17.6652 -17.6652 -1.3574 -1.3574 3.4481 3.4481 6.5291 6.5291 7.9329 7.9329 8.4748 8.4748 9.0348 9.0348 10.5671 10.5671 10.8160 10.8160 11.1140 11.1140 11.5338 11.5338 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2078 0.2056 ( 3152 PWs) bands (ev): -39.2740 -39.2740 -39.2494 -39.2494 -18.2904 -18.2904 -18.2152 -18.2152 -17.8101 -17.8101 -17.7600 -17.7600 -17.7275 -17.7275 -17.6762 -17.6762 -1.1457 -1.1457 3.4180 3.4180 6.6451 6.6451 7.2452 7.2452 7.9464 7.9464 9.2640 9.2640 10.3095 10.3095 10.7315 10.7315 11.4330 11.4330 11.7725 11.7725 12.4287 12.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2078 0.4112 ( 3156 PWs) bands (ev): -39.2688 -39.2688 -39.2517 -39.2517 -18.2835 -18.2835 -18.2316 -18.2316 -17.7978 -17.7978 -17.7627 -17.7627 -17.7414 -17.7414 -17.7021 -17.7021 -0.5225 -0.5225 2.9334 2.9334 6.1835 6.1835 7.2697 7.2697 7.9145 7.9145 8.9481 8.9481 9.3928 9.3928 10.2026 10.2026 12.0940 12.0940 12.2806 12.2806 12.6982 12.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4409 0.4409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2078 0.6168 ( 3165 PWs) bands (ev): -39.2621 -39.2621 -39.2560 -39.2560 -18.2711 -18.2711 -18.2526 -18.2526 -17.7822 -17.7822 -17.7639 -17.7639 -17.7507 -17.7507 -17.7301 -17.7301 0.4721 0.4721 1.7359 1.7359 6.5190 6.5190 7.3469 7.3469 7.9632 7.9632 8.4550 8.4550 8.9765 8.9765 9.5026 9.5026 12.6085 12.6085 12.7851 12.7851 12.8290 12.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4156-0.0000 ( 3132 PWs) bands (ev): -39.2726 -39.2726 -39.2507 -39.2507 -18.2875 -18.2875 -18.2258 -18.2258 -17.8095 -17.8095 -17.7606 -17.7606 -17.7324 -17.7324 -17.6715 -17.6715 -1.0088 -1.0088 3.5987 3.5987 5.8560 5.8560 7.6338 7.6338 8.1837 8.1837 8.4939 8.4939 10.7250 10.7250 10.8524 10.8524 11.3782 11.3782 11.5604 11.5604 11.7668 11.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4156 0.2056 ( 3145 PWs) bands (ev): -39.2708 -39.2708 -39.2512 -39.2512 -18.2862 -18.2862 -18.2306 -18.2306 -17.8078 -17.8078 -17.7616 -17.7616 -17.7382 -17.7382 -17.6801 -17.6801 -0.8142 -0.8142 3.5306 3.5306 5.9996 5.9996 7.2295 7.2295 7.7573 7.7573 8.4943 8.4943 10.2240 10.2240 10.8777 10.8777 11.6461 11.6461 11.9419 11.9419 12.1617 12.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4156 0.4112 ( 3155 PWs) bands (ev): -39.2664 -39.2664 -39.2527 -39.2527 -18.2822 -18.2822 -18.2436 -18.2436 -17.8032 -17.8032 -17.7644 -17.7644 -17.7487 -17.7487 -17.7003 -17.7003 -0.2399 -0.2399 2.9933 2.9933 6.1395 6.1395 6.8624 6.8624 7.7075 7.7075 8.3514 8.3514 9.4949 9.4949 10.3192 10.3192 12.1585 12.1585 12.5772 12.5773 12.6034 12.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4156 0.6168 ( 3158 PWs) bands (ev): -39.2608 -39.2608 -39.2559 -39.2559 -18.2740 -18.2740 -18.2601 -18.2601 -17.7949 -17.7949 -17.7790 -17.7790 -17.7416 -17.7416 -17.7228 -17.7228 0.6806 0.6806 1.8559 1.8559 6.4869 6.4869 7.1819 7.1819 7.4677 7.4677 8.0580 8.0580 9.2955 9.2955 9.7398 9.7398 12.4186 12.4186 12.5898 12.5899 12.9521 12.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6233-0.0000 ( 3146 PWs) bands (ev): -39.2692 -39.2692 -39.2531 -39.2531 -18.2812 -18.2812 -18.2420 -18.2420 -17.8050 -17.8050 -17.7680 -17.7680 -17.7339 -17.7339 -17.6782 -17.6782 -0.6865 -0.6865 3.6968 3.6968 5.4124 5.4124 7.0886 7.0886 7.9644 7.9644 8.4450 8.4450 10.3967 10.3967 11.1049 11.1049 11.5491 11.5491 11.7142 11.7142 12.1277 12.1277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6233 0.2056 ( 3141 PWs) bands (ev): -39.2677 -39.2677 -39.2532 -39.2532 -18.2809 -18.2809 -18.2454 -18.2454 -17.8063 -17.8063 -17.7681 -17.7681 -17.7386 -17.7386 -17.6851 -17.6851 -0.5092 -0.5092 3.6002 3.6002 5.5381 5.5381 7.1797 7.1797 7.4009 7.4009 8.3232 8.3232 10.0999 10.0999 10.8350 10.8350 11.8452 11.8452 12.0450 12.0450 12.2433 12.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6233 0.4112 ( 3140 PWs) bands (ev): -39.2640 -39.2640 -39.2540 -39.2540 -18.2797 -18.2797 -18.2549 -18.2549 -17.8076 -17.8076 -17.7741 -17.7741 -17.7430 -17.7430 -17.7014 -17.7014 0.0165 0.0165 3.0290 3.0290 5.8916 5.8916 6.8261 6.8261 7.5031 7.5031 8.0064 8.0064 9.5558 9.5558 10.3501 10.3501 12.1613 12.1613 12.3898 12.3898 12.6582 12.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6233 0.6168 ( 3147 PWs) bands (ev): -39.2596 -39.2596 -39.2560 -39.2560 -18.2758 -18.2758 -18.2668 -18.2668 -17.8029 -17.8029 -17.7897 -17.7897 -17.7350 -17.7350 -17.7196 -17.7196 0.8649 0.8649 1.9544 1.9544 6.4157 6.4157 7.0436 7.0436 7.2213 7.2213 7.7937 7.7937 9.4049 9.4049 9.8296 9.8296 12.4323 12.4323 12.5666 12.5666 13.0000 13.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1509-0.0000 ( 3140 PWs) bands (ev): -39.2760 -39.2760 -39.2487 -39.2487 -18.2927 -18.2927 -18.2092 -18.2092 -17.8148 -17.8148 -17.7573 -17.7573 -17.7224 -17.7224 -17.6652 -17.6652 -1.3574 -1.3574 3.4481 3.4481 6.5291 6.5291 7.9329 7.9329 8.4748 8.4748 9.0348 9.0348 10.5671 10.5671 10.8160 10.8160 11.1140 11.1140 11.5338 11.5338 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1509 0.2056 ( 3152 PWs) bands (ev): -39.2740 -39.2740 -39.2494 -39.2494 -18.2904 -18.2904 -18.2152 -18.2152 -17.8101 -17.8101 -17.7600 -17.7600 -17.7275 -17.7275 -17.6762 -17.6762 -1.1457 -1.1457 3.4180 3.4180 6.6451 6.6451 7.2452 7.2452 7.9464 7.9464 9.2640 9.2640 10.3095 10.3095 10.7315 10.7315 11.4330 11.4330 11.7725 11.7725 12.4287 12.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1509 0.4112 ( 3156 PWs) bands (ev): -39.2688 -39.2688 -39.2517 -39.2517 -18.2835 -18.2835 -18.2316 -18.2316 -17.7978 -17.7978 -17.7627 -17.7627 -17.7414 -17.7414 -17.7021 -17.7021 -0.5225 -0.5225 2.9334 2.9334 6.1835 6.1835 7.2697 7.2697 7.9145 7.9145 8.9481 8.9481 9.3928 9.3928 10.2026 10.2026 12.0940 12.0940 12.2806 12.2806 12.6982 12.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4409 0.4409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1509 0.6168 ( 3165 PWs) bands (ev): -39.2621 -39.2621 -39.2560 -39.2560 -18.2711 -18.2711 -18.2526 -18.2526 -17.7822 -17.7822 -17.7639 -17.7639 -17.7507 -17.7507 -17.7301 -17.7301 0.4721 0.4721 1.7359 1.7359 6.5190 6.5190 7.3469 7.3469 7.9632 7.9632 8.4550 8.4550 8.9765 8.9765 9.5026 9.5026 12.6085 12.6085 12.7851 12.7851 12.8290 12.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.3587-0.0000 ( 3125 PWs) bands (ev): -39.2737 -39.2737 -39.2496 -39.2496 -18.2908 -18.2908 -18.2223 -18.2223 -17.8126 -17.8126 -17.7620 -17.7620 -17.7316 -17.7316 -17.6672 -17.6672 -1.0534 -1.0534 3.8147 3.8147 5.6008 5.6008 7.9292 7.9292 8.1654 8.1654 8.2439 8.2439 10.7539 10.7539 10.8675 10.8675 11.0886 11.0886 11.6286 11.6286 12.0287 12.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.3587 0.2056 ( 3151 PWs) bands (ev): -39.2718 -39.2718 -39.2502 -39.2502 -18.2890 -18.2890 -18.2273 -18.2273 -17.8092 -17.8092 -17.7644 -17.7644 -17.7364 -17.7364 -17.6776 -17.6776 -0.8580 -0.8580 3.6831 3.6831 5.8198 5.8198 7.3174 7.3174 7.9204 7.9204 8.2851 8.2851 10.2970 10.2970 10.7645 10.7645 11.6093 11.6093 12.0127 12.0127 12.1983 12.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3587 0.4112 ( 3155 PWs) bands (ev): -39.2670 -39.2670 -39.2520 -39.2520 -18.2836 -18.2836 -18.2409 -18.2409 -17.8007 -17.8007 -17.7669 -17.7669 -17.7478 -17.7478 -17.7021 -17.7021 -0.2815 -0.2815 3.0170 3.0170 6.4268 6.4268 6.6069 6.6069 7.8059 7.8059 8.3289 8.3289 9.5182 9.5182 10.2263 10.2263 12.3704 12.3704 12.4895 12.4895 12.6190 12.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1214 0.1214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3587 0.6168 ( 3161 PWs) bands (ev): -39.2610 -39.2610 -39.2557 -39.2557 -18.2738 -18.2738 -18.2583 -18.2583 -17.7924 -17.7924 -17.7657 -17.7657 -17.7548 -17.7548 -17.7271 -17.7271 0.6429 0.6429 1.8289 1.8289 6.7925 6.7925 7.2314 7.2314 7.4211 7.4211 8.0038 8.0038 9.2622 9.2622 9.6613 9.6613 12.6023 12.6023 12.6847 12.6847 12.8453 12.8453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5664-0.0000 ( 3126 PWs) bands (ev): -39.2701 -39.2701 -39.2521 -39.2521 -18.2842 -18.2842 -18.2387 -18.2387 -17.8063 -17.8063 -17.7696 -17.7696 -17.7338 -17.7338 -17.6749 -17.6749 -0.7193 -0.7193 3.9171 3.9171 5.0933 5.0933 7.4354 7.4354 7.9730 7.9730 8.1669 8.1669 10.4813 10.4813 11.2968 11.2968 11.4131 11.4131 11.5424 11.5424 12.0933 12.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5664 0.2056 ( 3146 PWs) bands (ev): -39.2686 -39.2686 -39.2523 -39.2523 -18.2835 -18.2835 -18.2425 -18.2425 -17.8064 -17.8064 -17.7706 -17.7706 -17.7380 -17.7380 -17.6831 -17.6831 -0.5415 -0.5415 3.7513 3.7513 5.2970 5.2970 7.3007 7.3007 7.6302 7.6302 8.1217 8.1217 10.1146 10.1146 10.8203 10.8203 11.7817 11.7817 12.0115 12.0115 12.3017 12.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5664 0.4112 ( 3152 PWs) bands (ev): -39.2646 -39.2646 -39.2534 -39.2534 -18.2812 -18.2812 -18.2527 -18.2527 -17.8066 -17.8066 -17.7732 -17.7732 -17.7451 -17.7451 -17.7020 -17.7020 -0.0143 -0.0143 3.0589 3.0589 5.8871 5.8871 6.7461 6.7461 7.7172 7.7172 7.9969 7.9969 9.5976 9.5976 10.2763 10.2763 12.2105 12.2105 12.4725 12.4725 12.6232 12.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5664 0.6168 ( 3150 PWs) bands (ev): -39.2598 -39.2598 -39.2558 -39.2558 -18.2759 -18.2759 -18.2654 -18.2654 -17.8054 -17.8054 -17.7780 -17.7780 -17.7457 -17.7457 -17.7192 -17.7192 0.8375 0.8375 1.9378 1.9378 6.6295 6.6295 6.9459 6.9459 7.2817 7.2817 7.7185 7.7185 9.5179 9.5179 9.8510 9.8510 12.5545 12.5545 12.6120 12.6120 12.8721 12.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.7742-0.0000 ( 3140 PWs) bands (ev): -39.2678 -39.2678 -39.2544 -39.2544 -18.2770 -18.2770 -18.2463 -18.2463 -17.8005 -17.8005 -17.7711 -17.7711 -17.7313 -17.7313 -17.6825 -17.6825 -0.6467 -0.6467 3.5961 3.5961 5.2943 5.2943 7.4169 7.4169 7.9428 7.9428 8.4748 8.4748 10.4336 10.4336 10.9652 10.9652 11.5664 11.5664 11.7942 11.7942 11.9322 11.9322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.7742 0.2056 ( 3136 PWs) bands (ev): -39.2665 -39.2665 -39.2544 -39.2544 -18.2772 -18.2772 -18.2495 -18.2495 -17.8039 -17.8039 -17.7709 -17.7709 -17.7350 -17.7350 -17.6884 -17.6884 -0.4699 -0.4699 3.5184 3.5184 5.4698 5.4698 7.0794 7.0794 7.7013 7.7013 8.3513 8.3513 10.0683 10.0683 10.8772 10.8772 11.6531 11.6531 12.0251 12.0251 12.2738 12.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7742 0.4112 ( 3137 PWs) bands (ev): -39.2632 -39.2632 -39.2548 -39.2548 -18.2775 -18.2775 -18.2581 -18.2581 -17.8091 -17.8091 -17.7758 -17.7758 -17.7390 -17.7390 -17.7016 -17.7016 0.0543 0.0543 3.0126 3.0126 5.9043 5.9043 6.5163 6.5163 7.6844 7.6844 8.0690 8.0690 9.5903 9.5903 10.4453 10.4453 11.8012 11.8012 12.5436 12.5436 12.6337 12.6338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7742 0.6168 ( 3142 PWs) bands (ev): -39.2593 -39.2593 -39.2563 -39.2563 -18.2756 -18.2756 -18.2685 -18.2685 -17.8100 -17.8100 -17.7861 -17.7861 -17.7364 -17.7364 -17.7134 -17.7134 0.8992 0.8992 1.9781 1.9781 6.3496 6.3496 6.7731 6.7731 7.2804 7.2804 7.7681 7.7681 9.5768 9.5768 9.9732 9.9732 12.1309 12.1309 12.4800 12.4800 13.0061 13.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4725 0.0000 ( 3134 PWs) bands (ev): -39.2696 -39.2696 -39.2538 -39.2538 -18.2785 -18.2785 -18.2352 -18.2352 -17.8008 -17.8008 -17.7609 -17.7609 -17.7314 -17.7314 -17.6823 -17.6823 -0.9033 -0.9033 3.2369 3.2369 6.0932 6.0932 7.6648 7.6648 8.1289 8.1289 8.8178 8.8178 10.7115 10.7115 10.9738 10.9738 11.0418 11.0418 11.7377 11.7377 11.8454 11.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4725 0.2056 ( 3149 PWs) bands (ev): -39.2681 -39.2681 -39.2539 -39.2539 -18.2786 -18.2786 -18.2395 -18.2395 -17.8032 -17.8032 -17.7607 -17.7607 -17.7369 -17.7369 -17.6871 -17.6871 -0.7105 -0.7105 3.2462 3.2462 6.2225 6.2225 6.9804 6.9804 7.9077 7.9077 8.7214 8.7214 10.1277 10.1277 10.9473 10.9473 11.6305 11.6305 11.9237 11.9237 12.2367 12.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4725 0.4112 ( 3143 PWs) bands (ev): -39.2645 -39.2645 -39.2546 -39.2546 -18.2780 -18.2780 -18.2507 -18.2507 -17.8067 -17.8067 -17.7689 -17.7689 -17.7403 -17.7403 -17.6986 -17.6986 -0.1413 -0.1413 2.9341 2.9341 5.8908 5.8908 6.7934 6.7934 7.7347 7.7347 8.4559 8.4559 9.5241 9.5241 10.5456 10.5456 11.7470 11.7470 12.5198 12.5198 12.5842 12.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4725 0.6168 ( 3147 PWs) bands (ev): -39.2601 -39.2601 -39.2566 -39.2566 -18.2742 -18.2742 -18.2644 -18.2644 -17.8051 -17.8051 -17.7857 -17.7857 -17.7321 -17.7321 -17.7115 -17.7115 0.7701 0.7701 1.9189 1.9189 6.0787 6.0787 6.7987 6.7987 7.5702 7.5702 8.1005 8.1005 9.5626 9.5626 10.0414 10.0414 11.8923 11.8923 12.2134 12.2134 13.0125 13.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2647 0.0000 ( 3144 PWs) bands (ev): -39.2733 -39.2733 -39.2513 -39.2513 -18.2845 -18.2845 -18.2177 -18.2177 -17.8053 -17.8053 -17.7550 -17.7550 -17.7250 -17.7250 -17.6760 -17.6760 -1.2470 -1.2470 3.0742 3.0742 7.0041 7.0041 7.8274 7.8274 8.4137 8.4137 9.1622 9.1622 10.6439 10.6439 10.8668 10.8668 11.1527 11.1527 11.6835 11.6835 11.9353 11.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2647 0.2056 ( 3146 PWs) bands (ev): -39.2716 -39.2716 -39.2518 -39.2518 -18.2836 -18.2836 -18.2233 -18.2233 -17.8045 -17.8045 -17.7545 -17.7545 -17.7330 -17.7330 -17.6821 -17.6821 -1.0375 -1.0375 3.1231 3.1231 6.6972 6.6972 7.4361 7.4361 7.9769 7.9769 9.3289 9.3289 10.1836 10.1836 11.0115 11.0115 11.3107 11.3107 11.7282 11.7282 12.2468 12.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7611 0.7611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2647 0.4112 ( 3149 PWs) bands (ev): -39.2671 -39.2671 -39.2534 -39.2534 -18.2802 -18.2802 -18.2384 -18.2384 -17.8022 -17.8022 -17.7560 -17.7560 -17.7466 -17.7466 -17.6967 -17.6967 -0.4204 -0.4204 2.8822 2.8822 5.7132 5.7132 7.6736 7.6736 7.8037 7.8037 8.9965 8.9965 9.3513 9.3513 10.4784 10.4784 11.7989 11.7989 12.1892 12.1892 12.5642 12.5642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2647 0.6168 ( 3159 PWs) bands (ev): -39.2615 -39.2615 -39.2566 -39.2566 -18.2721 -18.2721 -18.2571 -18.2571 -17.7955 -17.7955 -17.7779 -17.7779 -17.7342 -17.7342 -17.7145 -17.7145 0.5648 0.5648 1.8064 1.8064 5.9860 5.9860 6.9535 6.9535 8.0875 8.0875 8.5385 8.5385 9.3158 9.3158 9.8652 9.8652 12.0990 12.0991 12.4355 12.4355 12.8673 12.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0569 0.0000 ( 3141 PWs) bands (ev): -39.2759 -39.2759 -39.2494 -39.2494 -18.2901 -18.2901 -18.2070 -18.2070 -17.8117 -17.8117 -17.7548 -17.7548 -17.7184 -17.7184 -17.6691 -17.6691 -1.4344 -1.4344 3.1578 3.1578 7.1252 7.1252 8.1201 8.1201 8.5700 8.5700 9.2488 9.2488 10.2374 10.2374 10.8903 10.8903 11.4251 11.4251 11.8573 11.8573 12.2246 12.2246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0574 0.0574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0569 0.2056 ( 3140 PWs) bands (ev): -39.2739 -39.2739 -39.2500 -39.2500 -18.2882 -18.2882 -18.2134 -18.2134 -17.8080 -17.8080 -17.7564 -17.7564 -17.7250 -17.7250 -17.6781 -17.6781 -1.2174 -1.2174 3.1930 3.1930 6.7599 6.7599 7.6229 7.6229 8.1229 8.1229 9.7951 9.7951 10.2611 10.2611 10.5685 10.5685 11.1918 11.1918 11.8956 11.8961 12.3180 12.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0569 0.4112 ( 3162 PWs) bands (ev): -39.2688 -39.2688 -39.2523 -39.2523 -18.2821 -18.2821 -18.2306 -18.2306 -17.7991 -17.7991 -17.7552 -17.7552 -17.7434 -17.7434 -17.6990 -17.6990 -0.5790 -0.5790 2.8798 2.8798 5.8192 5.8192 7.7161 7.7161 8.1630 8.1630 9.2172 9.2172 9.3829 9.3829 10.2777 10.2777 11.7834 11.7834 12.0461 12.0461 12.3519 12.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0569 0.6168 ( 3157 PWs) bands (ev): -39.2623 -39.2623 -39.2564 -39.2564 -18.2705 -18.2705 -18.2521 -18.2521 -17.7866 -17.7866 -17.7674 -17.7674 -17.7426 -17.7426 -17.7221 -17.7221 0.4390 0.4390 1.7260 1.7260 6.1681 6.1681 7.1781 7.1781 8.3311 8.3311 8.7205 8.7205 9.0217 9.0217 9.6149 9.6149 12.3794 12.3794 12.6960 12.6961 12.7357 12.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3018-0.0000 ( 3132 PWs) bands (ev): -39.2726 -39.2726 -39.2507 -39.2507 -18.2875 -18.2875 -18.2258 -18.2258 -17.8095 -17.8095 -17.7606 -17.7606 -17.7324 -17.7324 -17.6715 -17.6715 -1.0088 -1.0088 3.5987 3.5987 5.8560 5.8560 7.6338 7.6338 8.1837 8.1837 8.4939 8.4939 10.7250 10.7250 10.8524 10.8524 11.3782 11.3782 11.5604 11.5604 11.7668 11.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3018 0.2056 ( 3145 PWs) bands (ev): -39.2708 -39.2708 -39.2512 -39.2512 -18.2862 -18.2862 -18.2306 -18.2306 -17.8078 -17.8078 -17.7616 -17.7616 -17.7382 -17.7382 -17.6801 -17.6801 -0.8142 -0.8142 3.5306 3.5306 5.9996 5.9996 7.2295 7.2295 7.7573 7.7573 8.4943 8.4943 10.2240 10.2240 10.8777 10.8777 11.6461 11.6461 11.9419 11.9419 12.1617 12.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3018 0.4112 ( 3155 PWs) bands (ev): -39.2664 -39.2664 -39.2527 -39.2527 -18.2822 -18.2822 -18.2436 -18.2436 -17.8032 -17.8032 -17.7644 -17.7644 -17.7487 -17.7487 -17.7003 -17.7003 -0.2399 -0.2399 2.9933 2.9933 6.1395 6.1395 6.8624 6.8624 7.7075 7.7075 8.3514 8.3514 9.4949 9.4949 10.3192 10.3192 12.1585 12.1585 12.5772 12.5772 12.6034 12.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3018 0.6168 ( 3158 PWs) bands (ev): -39.2608 -39.2608 -39.2559 -39.2559 -18.2740 -18.2740 -18.2601 -18.2601 -17.7949 -17.7949 -17.7790 -17.7790 -17.7416 -17.7416 -17.7228 -17.7228 0.6806 0.6806 1.8559 1.8559 6.4869 6.4869 7.1819 7.1819 7.4677 7.4677 8.0580 8.0580 9.2955 9.2955 9.7398 9.7398 12.4186 12.4186 12.5898 12.5898 12.9521 12.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.5095-0.0000 ( 3126 PWs) bands (ev): -39.2701 -39.2701 -39.2521 -39.2521 -18.2842 -18.2842 -18.2387 -18.2387 -17.8063 -17.8063 -17.7696 -17.7696 -17.7338 -17.7338 -17.6749 -17.6749 -0.7193 -0.7193 3.9171 3.9171 5.0933 5.0933 7.4354 7.4354 7.9730 7.9730 8.1669 8.1669 10.4813 10.4813 11.2968 11.2968 11.4131 11.4131 11.5424 11.5424 12.0933 12.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.5095 0.2056 ( 3146 PWs) bands (ev): -39.2686 -39.2686 -39.2523 -39.2523 -18.2835 -18.2835 -18.2425 -18.2425 -17.8064 -17.8064 -17.7706 -17.7706 -17.7380 -17.7380 -17.6831 -17.6831 -0.5415 -0.5415 3.7513 3.7513 5.2970 5.2970 7.3007 7.3007 7.6302 7.6302 8.1217 8.1217 10.1146 10.1146 10.8203 10.8203 11.7817 11.7817 12.0115 12.0115 12.3017 12.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5095 0.4112 ( 3152 PWs) bands (ev): -39.2646 -39.2646 -39.2534 -39.2534 -18.2812 -18.2812 -18.2527 -18.2527 -17.8066 -17.8066 -17.7732 -17.7732 -17.7451 -17.7451 -17.7020 -17.7020 -0.0143 -0.0143 3.0589 3.0589 5.8871 5.8871 6.7461 6.7461 7.7172 7.7172 7.9969 7.9969 9.5976 9.5976 10.2763 10.2763 12.2105 12.2105 12.4725 12.4725 12.6232 12.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5095 0.6168 ( 3150 PWs) bands (ev): -39.2598 -39.2598 -39.2558 -39.2558 -18.2759 -18.2759 -18.2654 -18.2654 -17.8054 -17.8054 -17.7780 -17.7780 -17.7457 -17.7457 -17.7192 -17.7192 0.8375 0.8375 1.9378 1.9378 6.6295 6.6295 6.9459 6.9459 7.2817 7.2817 7.7185 7.7185 9.5179 9.5179 9.8510 9.8510 12.5545 12.5545 12.6120 12.6120 12.8721 12.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.7173-0.0000 ( 3137 PWs) bands (ev): -39.2671 -39.2671 -39.2551 -39.2551 -18.2749 -18.2749 -18.2485 -18.2485 -17.7966 -17.7966 -17.7752 -17.7752 -17.7292 -17.7292 -17.6846 -17.6846 -0.6295 -0.6295 3.5948 3.5948 5.1210 5.1210 7.8891 7.8891 7.9885 7.9885 8.2138 8.2138 10.4979 10.4979 11.0073 11.0073 11.5027 11.5028 11.6632 11.6633 11.6992 11.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.7173 0.2056 ( 3132 PWs) bands (ev): -39.2659 -39.2659 -39.2551 -39.2551 -18.2753 -18.2753 -18.2516 -18.2516 -17.8016 -17.8016 -17.7743 -17.7743 -17.7320 -17.7320 -17.6903 -17.6903 -0.4528 -0.4528 3.5121 3.5121 5.3333 5.3333 7.0920 7.0920 8.1073 8.1073 8.1730 8.1730 10.0325 10.0325 11.0197 11.0197 11.3390 11.3390 12.0368 12.0368 12.2408 12.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7173 0.4112 ( 3142 PWs) bands (ev): -39.2627 -39.2627 -39.2553 -39.2553 -18.2762 -18.2762 -18.2599 -18.2599 -17.8098 -17.8098 -17.7766 -17.7766 -17.7368 -17.7368 -17.7020 -17.7020 0.0708 0.0708 3.0131 3.0131 5.9132 5.9132 6.3311 6.3311 7.7914 7.7914 8.1292 8.1292 9.6913 9.6913 10.4569 10.4569 11.6108 11.6108 12.5949 12.5951 12.6328 12.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7173 0.6168 ( 3148 PWs) bands (ev): -39.2591 -39.2591 -39.2565 -39.2565 -18.2755 -18.2755 -18.2692 -18.2692 -17.8142 -17.8142 -17.7817 -17.7817 -17.7397 -17.7397 -17.7098 -17.7098 0.9145 0.9145 1.9897 1.9897 6.3905 6.3905 6.5897 6.5897 7.2910 7.2910 7.7145 7.7145 9.7900 9.7900 10.0728 10.0728 11.9511 11.9511 12.3960 12.3960 12.9947 12.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9251-0.0000 ( 3158 PWs) bands (ev): -39.2657 -39.2657 -39.2576 -39.2576 -18.2667 -18.2667 -18.2474 -18.2474 -17.7894 -17.7894 -17.7681 -17.7681 -17.7254 -17.7254 -17.6937 -17.6937 -0.8126 -0.8126 3.0034 3.0034 6.0086 6.0086 8.0557 8.0557 8.2196 8.2196 9.0293 9.0293 10.5625 10.5625 10.8084 10.8084 10.8947 10.8947 11.7389 11.7389 11.8694 11.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.9251 0.2056 ( 3137 PWs) bands (ev): -39.2647 -39.2647 -39.2573 -39.2573 -18.2681 -18.2681 -18.2508 -18.2508 -17.7970 -17.7970 -17.7671 -17.7671 -17.7284 -17.7284 -17.6956 -17.6956 -0.6214 -0.6214 3.0501 3.0501 6.1709 6.1709 6.9438 6.9438 8.2083 8.2083 8.9084 8.9084 9.9913 9.9913 11.0320 11.0320 11.4409 11.4409 11.9479 11.9479 12.0726 12.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9251 0.4112 ( 3146 PWs) bands (ev): -39.2621 -39.2621 -39.2570 -39.2570 -18.2715 -18.2715 -18.2597 -18.2597 -17.8083 -17.8083 -17.7750 -17.7750 -17.7298 -17.7298 -17.6999 -17.6999 -0.0564 -0.0564 2.8797 2.8797 5.7705 5.7705 6.5821 6.5821 7.7838 7.7838 8.5914 8.5914 9.7363 9.7363 10.8119 10.8119 11.2247 11.2247 12.3668 12.3668 12.5699 12.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9251 0.6168 ( 3141 PWs) bands (ev): -39.2593 -39.2593 -39.2574 -39.2574 -18.2733 -18.2733 -18.2689 -18.2689 -17.8136 -17.8136 -17.7868 -17.7868 -17.7279 -17.7279 -17.7031 -17.7031 0.8470 0.8470 1.9717 1.9717 5.8230 5.8230 6.5190 6.5190 7.5572 7.5572 8.0909 8.0909 10.0481 10.0481 10.4547 10.4547 11.2896 11.2896 11.7627 11.7627 12.9930 12.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3216 0.0000 ( 3153 PWs) bands (ev): -39.2685 -39.2685 -39.2562 -39.2562 -18.2700 -18.2700 -18.2327 -18.2327 -17.7894 -17.7894 -17.7563 -17.7563 -17.7247 -17.7247 -17.6932 -17.6932 -1.0941 -1.0941 2.6670 2.6670 7.3077 7.3077 8.0336 8.0336 8.3441 8.3441 9.3942 9.3942 10.3401 10.3401 11.1117 11.1117 11.3097 11.3097 11.7500 11.7500 11.8057 11.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3216 0.2056 ( 3144 PWs) bands (ev): -39.2673 -39.2673 -39.2561 -39.2561 -18.2711 -18.2711 -18.2374 -18.2374 -17.7952 -17.7952 -17.7553 -17.7553 -17.7314 -17.7314 -17.6928 -17.6928 -0.8879 -0.8879 2.7744 2.7744 6.7824 6.7824 7.4339 7.4339 8.1923 8.1923 9.4992 9.4992 10.0675 10.0675 11.1268 11.1268 11.3302 11.3302 11.6991 11.6991 12.0837 12.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3216 0.4112 ( 3144 PWs) bands (ev): -39.2641 -39.2641 -39.2564 -39.2564 -18.2733 -18.2733 -18.2498 -18.2498 -17.8040 -17.8040 -17.7691 -17.7691 -17.7297 -17.7297 -17.6957 -17.6957 -0.2796 -0.2796 2.7826 2.7826 5.4066 5.4066 7.5094 7.5094 7.8856 7.8856 9.1864 9.1864 9.5545 9.5545 10.7727 10.7727 11.3760 11.3760 12.1704 12.1705 12.3531 12.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3216 0.6168 ( 3156 PWs) bands (ev): -39.2604 -39.2604 -39.2577 -39.2577 -18.2723 -18.2723 -18.2639 -18.2639 -17.8058 -17.8058 -17.7882 -17.7882 -17.7197 -17.7197 -17.7024 -17.7024 0.6920 0.6920 1.8986 1.8986 5.4989 5.4989 6.4968 6.4968 8.1566 8.1566 8.6269 8.6269 9.8751 9.8751 10.3483 10.3483 11.4440 11.4440 11.8233 11.8233 12.8033 12.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1138-0.0000 ( 3140 PWs) bands (ev): -39.2718 -39.2718 -39.2534 -39.2534 -18.2775 -18.2775 -18.2200 -18.2200 -17.7965 -17.7965 -17.7528 -17.7528 -17.7217 -17.7217 -17.6854 -17.6854 -1.2772 -1.2772 2.7083 2.7083 7.7169 7.7169 8.2093 8.2093 8.4964 8.4964 9.2186 9.2186 10.1359 10.1359 11.1039 11.1039 11.6076 11.6076 11.6871 11.6871 11.8245 11.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1138 0.2056 ( 3138 PWs) bands (ev): -39.2703 -39.2703 -39.2537 -39.2537 -18.2776 -18.2776 -18.2257 -18.2257 -17.7986 -17.7986 -17.7508 -17.7508 -17.7318 -17.7318 -17.6870 -17.6870 -1.0637 -1.0637 2.8159 2.8159 6.7065 6.7065 8.0911 8.0911 8.2272 8.2272 9.4926 9.4926 10.4566 10.4566 10.8721 10.8721 11.0305 11.0305 11.5490 11.5490 12.1952 12.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1138 0.4112 ( 3148 PWs) bands (ev): -39.2663 -39.2663 -39.2548 -39.2548 -18.2769 -18.2769 -18.2409 -18.2409 -17.8020 -17.8020 -17.7608 -17.7608 -17.7364 -17.7364 -17.6940 -17.6940 -0.4347 -0.4347 2.7922 2.7922 5.3793 5.3793 7.7741 7.7741 8.2906 8.2906 9.2762 9.2762 9.5540 9.5540 10.4747 10.4747 11.5448 11.5448 11.9338 11.9338 12.2592 12.2592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1138 0.6168 ( 3170 PWs) bands (ev): -39.2614 -39.2614 -39.2573 -39.2573 -18.2717 -18.2717 -18.2589 -18.2589 -17.7988 -17.7988 -17.7841 -17.7841 -17.7224 -17.7224 -17.7066 -17.7066 0.5695 0.5695 1.8252 1.8252 5.5706 5.5706 6.6562 6.6562 8.4734 8.4734 8.8751 8.8751 9.5186 9.5186 10.0184 10.0184 11.8546 11.8546 12.3456 12.3456 12.6982 12.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.0940-0.0000 ( 3144 PWs) bands (ev): -39.2733 -39.2733 -39.2513 -39.2513 -18.2845 -18.2845 -18.2177 -18.2177 -17.8053 -17.8053 -17.7550 -17.7550 -17.7250 -17.7250 -17.6760 -17.6760 -1.2470 -1.2470 3.0742 3.0742 7.0041 7.0041 7.8274 7.8274 8.4137 8.4137 9.1622 9.1622 10.6439 10.6439 10.8668 10.8668 11.1527 11.1527 11.6835 11.6835 11.9353 11.9353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.0940 0.2056 ( 3146 PWs) bands (ev): -39.2716 -39.2716 -39.2518 -39.2518 -18.2836 -18.2836 -18.2233 -18.2233 -17.8045 -17.8045 -17.7545 -17.7545 -17.7330 -17.7330 -17.6821 -17.6821 -1.0375 -1.0375 3.1231 3.1231 6.6972 6.6972 7.4361 7.4361 7.9769 7.9769 9.3289 9.3289 10.1836 10.1836 11.0115 11.0115 11.3107 11.3107 11.7282 11.7282 12.2468 12.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7611 0.7611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0940 0.4112 ( 3149 PWs) bands (ev): -39.2671 -39.2671 -39.2534 -39.2534 -18.2802 -18.2802 -18.2384 -18.2384 -17.8022 -17.8022 -17.7560 -17.7560 -17.7466 -17.7466 -17.6967 -17.6967 -0.4204 -0.4204 2.8822 2.8822 5.7132 5.7132 7.6736 7.6736 7.8037 7.8037 8.9965 8.9965 9.3513 9.3513 10.4784 10.4784 11.7989 11.7989 12.1892 12.1892 12.5642 12.5642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0940 0.6168 ( 3159 PWs) bands (ev): -39.2615 -39.2615 -39.2566 -39.2566 -18.2721 -18.2721 -18.2571 -18.2571 -17.7955 -17.7955 -17.7779 -17.7779 -17.7342 -17.7342 -17.7145 -17.7145 0.5648 0.5648 1.8064 1.8064 5.9860 5.9860 6.9535 6.9535 8.0875 8.0875 8.5385 8.5385 9.3158 9.3158 9.8652 9.8652 12.0991 12.0991 12.4355 12.4355 12.8673 12.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4526-0.0000 ( 3146 PWs) bands (ev): -39.2692 -39.2692 -39.2531 -39.2531 -18.2812 -18.2812 -18.2420 -18.2420 -17.8050 -17.8050 -17.7680 -17.7680 -17.7339 -17.7339 -17.6782 -17.6782 -0.6865 -0.6865 3.6968 3.6968 5.4124 5.4124 7.0886 7.0886 7.9644 7.9644 8.4450 8.4450 10.3967 10.3967 11.1049 11.1049 11.5491 11.5491 11.7142 11.7142 12.1276 12.1277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4526 0.2056 ( 3141 PWs) bands (ev): -39.2677 -39.2677 -39.2532 -39.2532 -18.2809 -18.2809 -18.2454 -18.2454 -17.8063 -17.8063 -17.7681 -17.7681 -17.7386 -17.7386 -17.6851 -17.6851 -0.5092 -0.5092 3.6002 3.6002 5.5381 5.5381 7.1797 7.1797 7.4009 7.4009 8.3232 8.3232 10.0999 10.0999 10.8350 10.8350 11.8452 11.8452 12.0450 12.0450 12.2433 12.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4526 0.4112 ( 3140 PWs) bands (ev): -39.2640 -39.2640 -39.2540 -39.2540 -18.2797 -18.2797 -18.2549 -18.2549 -17.8076 -17.8076 -17.7741 -17.7741 -17.7430 -17.7430 -17.7014 -17.7014 0.0165 0.0165 3.0290 3.0290 5.8916 5.8916 6.8261 6.8261 7.5031 7.5031 8.0064 8.0064 9.5558 9.5558 10.3501 10.3501 12.1613 12.1613 12.3898 12.3898 12.6582 12.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4526 0.6168 ( 3147 PWs) bands (ev): -39.2596 -39.2596 -39.2560 -39.2560 -18.2758 -18.2758 -18.2668 -18.2668 -17.8029 -17.8029 -17.7897 -17.7897 -17.7350 -17.7350 -17.7196 -17.7196 0.8649 0.8649 1.9544 1.9544 6.4157 6.4157 7.0436 7.0436 7.2213 7.2213 7.7937 7.7937 9.4049 9.4049 9.8296 9.8296 12.4323 12.4323 12.5666 12.5666 12.9982 12.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.6604-0.0000 ( 3140 PWs) bands (ev): -39.2678 -39.2678 -39.2544 -39.2544 -18.2770 -18.2770 -18.2463 -18.2463 -17.8005 -17.8005 -17.7711 -17.7711 -17.7313 -17.7313 -17.6825 -17.6825 -0.6467 -0.6467 3.5961 3.5961 5.2943 5.2943 7.4169 7.4169 7.9428 7.9428 8.4748 8.4748 10.4336 10.4336 10.9652 10.9652 11.5664 11.5664 11.7942 11.7942 11.9323 11.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.6604 0.2056 ( 3136 PWs) bands (ev): -39.2665 -39.2665 -39.2544 -39.2544 -18.2772 -18.2772 -18.2495 -18.2495 -17.8039 -17.8039 -17.7709 -17.7709 -17.7350 -17.7350 -17.6884 -17.6884 -0.4699 -0.4699 3.5184 3.5184 5.4698 5.4698 7.0794 7.0794 7.7013 7.7013 8.3513 8.3513 10.0683 10.0683 10.8772 10.8772 11.6531 11.6531 12.0251 12.0251 12.2738 12.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6604 0.4112 ( 3137 PWs) bands (ev): -39.2632 -39.2632 -39.2548 -39.2548 -18.2775 -18.2775 -18.2581 -18.2581 -17.8091 -17.8091 -17.7758 -17.7758 -17.7390 -17.7390 -17.7016 -17.7016 0.0543 0.0543 3.0126 3.0126 5.9043 5.9043 6.5163 6.5163 7.6844 7.6844 8.0690 8.0690 9.5903 9.5903 10.4453 10.4453 11.8012 11.8012 12.5436 12.5436 12.6337 12.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6604 0.6168 ( 3142 PWs) bands (ev): -39.2593 -39.2593 -39.2563 -39.2563 -18.2756 -18.2756 -18.2685 -18.2685 -17.8100 -17.8100 -17.7861 -17.7861 -17.7364 -17.7364 -17.7134 -17.7134 0.8992 0.8992 1.9781 1.9781 6.3496 6.3496 6.7731 6.7731 7.2804 7.2804 7.7681 7.7681 9.5768 9.5768 9.9732 9.9732 12.1309 12.1309 12.4800 12.4800 13.0061 13.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.8682-0.0000 ( 3158 PWs) bands (ev): -39.2657 -39.2657 -39.2576 -39.2576 -18.2667 -18.2667 -18.2474 -18.2474 -17.7894 -17.7894 -17.7681 -17.7681 -17.7254 -17.7254 -17.6937 -17.6937 -0.8126 -0.8126 3.0034 3.0034 6.0086 6.0086 8.0557 8.0557 8.2196 8.2196 9.0293 9.0293 10.5625 10.5625 10.8084 10.8084 10.8947 10.8947 11.7389 11.7389 11.8695 11.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.8682 0.2056 ( 3137 PWs) bands (ev): -39.2647 -39.2647 -39.2573 -39.2573 -18.2681 -18.2681 -18.2508 -18.2508 -17.7970 -17.7970 -17.7671 -17.7671 -17.7284 -17.7284 -17.6956 -17.6956 -0.6214 -0.6214 3.0501 3.0501 6.1709 6.1709 6.9438 6.9438 8.2083 8.2083 8.9084 8.9084 9.9913 9.9913 11.0320 11.0320 11.4409 11.4409 11.9479 11.9479 12.0726 12.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8682 0.4112 ( 3146 PWs) bands (ev): -39.2621 -39.2621 -39.2570 -39.2570 -18.2715 -18.2715 -18.2597 -18.2597 -17.8083 -17.8083 -17.7750 -17.7750 -17.7298 -17.7298 -17.6999 -17.6999 -0.0564 -0.0564 2.8797 2.8797 5.7705 5.7705 6.5821 6.5821 7.7838 7.7838 8.5914 8.5914 9.7363 9.7363 10.8119 10.8119 11.2247 11.2247 12.3668 12.3668 12.5698 12.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8682 0.6168 ( 3141 PWs) bands (ev): -39.2593 -39.2593 -39.2574 -39.2574 -18.2733 -18.2733 -18.2689 -18.2689 -17.8136 -17.8136 -17.7868 -17.7868 -17.7279 -17.7279 -17.7031 -17.7031 0.8470 0.8470 1.9717 1.9717 5.8230 5.8230 6.5190 6.5190 7.5572 7.5572 8.0909 8.0909 10.0481 10.0481 10.4547 10.4547 11.2896 11.2896 11.7627 11.7627 12.9923 12.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0760-0.0000 ( 3132 PWs) bands (ev): -39.2636 -39.2636 -39.2611 -39.2611 -18.2541 -18.2541 -18.2486 -18.2486 -17.7762 -17.7762 -17.7636 -17.7636 -17.7188 -17.7188 -17.7057 -17.7057 -1.0192 -1.0192 2.4954 2.4954 7.2913 7.2913 8.2723 8.2723 8.4025 8.4025 9.6091 9.6091 9.9596 9.9596 11.3131 11.3131 11.4256 11.4257 11.4768 11.4768 11.7242 11.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0760 0.2056 ( 3139 PWs) bands (ev): -39.2628 -39.2628 -39.2606 -39.2606 -18.2572 -18.2572 -18.2520 -18.2520 -17.7890 -17.7890 -17.7609 -17.7609 -17.7241 -17.7241 -17.7009 -17.7009 -0.8147 -0.8147 2.6215 2.6215 6.8269 6.8269 7.3899 7.3899 8.3053 8.3053 9.7171 9.7171 9.8824 9.8824 11.1153 11.1153 11.5629 11.5629 11.6608 11.6608 11.8677 11.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0760 0.4112 ( 3155 PWs) bands (ev): -39.2610 -39.2610 -39.2594 -39.2594 -18.2647 -18.2647 -18.2605 -18.2605 -17.8038 -17.8038 -17.7751 -17.7751 -17.7203 -17.7203 -17.6981 -17.6981 -0.2109 -0.2109 2.7233 2.7233 5.3197 5.3197 7.3769 7.3769 7.9040 7.9040 9.2933 9.2933 9.7326 9.7326 10.9340 10.9340 11.1719 11.1719 12.0579 12.0579 12.2186 12.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0760 0.6168 ( 3149 PWs) bands (ev): -39.2593 -39.2593 -39.2588 -39.2588 -18.2705 -18.2705 -18.2687 -18.2687 -17.8096 -17.8096 -17.7917 -17.7917 -17.7140 -17.7140 -17.6982 -17.6982 0.7538 0.7538 1.9409 1.9409 5.3111 5.3111 6.3063 6.3063 8.1769 8.1769 8.6656 8.6656 10.2903 10.2903 10.7727 10.7727 10.9111 10.9111 11.4256 11.4256 12.7015 12.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1707 0.0000 ( 3148 PWs) bands (ev): -39.2660 -39.2660 -39.2593 -39.2593 -18.2593 -18.2593 -18.2385 -18.2385 -17.7765 -17.7765 -17.7583 -17.7583 -17.7189 -17.7189 -17.7049 -17.7049 -1.1343 -1.1343 2.3718 2.3718 8.2443 8.2443 8.2859 8.2859 8.4495 8.4495 9.2467 9.2467 9.7419 9.7419 11.3272 11.3272 11.5938 11.5938 11.8414 11.8414 11.8800 11.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1707 0.2056 ( 3142 PWs) bands (ev): -39.2650 -39.2650 -39.2590 -39.2590 -18.2619 -18.2619 -18.2429 -18.2429 -17.7879 -17.7879 -17.7559 -17.7559 -17.7264 -17.7264 -17.6986 -17.6986 -0.9242 -0.9242 2.5163 2.5163 6.7627 6.7627 8.2559 8.2559 8.3185 8.3185 9.3357 9.3357 10.6936 10.6936 10.8494 10.8494 11.2442 11.2442 11.3716 11.3716 11.9427 11.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1707 0.4112 ( 3147 PWs) bands (ev): -39.2626 -39.2626 -39.2585 -39.2585 -18.2677 -18.2677 -18.2541 -18.2541 -17.8014 -17.8014 -17.7732 -17.7732 -17.7200 -17.7200 -17.6959 -17.6959 -0.3043 -0.3043 2.6808 2.6808 5.1834 5.1834 7.5601 7.5601 8.4047 8.4047 9.4175 9.4175 9.7307 9.7307 10.8232 10.8232 11.1809 11.1809 11.8865 11.8865 12.1170 12.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1707 0.6168 ( 3163 PWs) bands (ev): -39.2601 -39.2601 -39.2586 -39.2586 -18.2709 -18.2709 -18.2659 -18.2659 -17.8045 -17.8045 -17.7940 -17.7940 -17.7084 -17.7084 -17.6996 -17.6996 0.6865 0.6865 1.9087 1.9087 5.1876 5.1876 6.2797 6.2797 8.6053 8.6053 9.0229 9.0229 9.8408 9.8408 10.3433 10.3433 11.4817 11.4817 12.0176 12.0176 12.3029 12.3030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0371-0.0000 ( 3153 PWs) bands (ev): -39.2685 -39.2685 -39.2562 -39.2562 -18.2700 -18.2700 -18.2327 -18.2327 -17.7894 -17.7894 -17.7563 -17.7563 -17.7247 -17.7247 -17.6932 -17.6932 -1.0941 -1.0941 2.6670 2.6670 7.3077 7.3077 8.0336 8.0336 8.3441 8.3441 9.3942 9.3942 10.3401 10.3401 11.1117 11.1117 11.3097 11.3097 11.7500 11.7500 11.8057 11.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0371 0.2056 ( 3144 PWs) bands (ev): -39.2673 -39.2673 -39.2561 -39.2561 -18.2711 -18.2711 -18.2374 -18.2374 -17.7952 -17.7952 -17.7553 -17.7553 -17.7314 -17.7314 -17.6928 -17.6928 -0.8879 -0.8879 2.7744 2.7744 6.7824 6.7824 7.4339 7.4339 8.1923 8.1923 9.4992 9.4992 10.0675 10.0675 11.1268 11.1268 11.3302 11.3302 11.6991 11.6991 12.0837 12.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0371 0.4112 ( 3144 PWs) bands (ev): -39.2641 -39.2641 -39.2564 -39.2564 -18.2733 -18.2733 -18.2498 -18.2498 -17.8040 -17.8040 -17.7691 -17.7691 -17.7297 -17.7297 -17.6957 -17.6957 -0.2796 -0.2796 2.7826 2.7826 5.4066 5.4066 7.5094 7.5094 7.8856 7.8856 9.1864 9.1864 9.5545 9.5545 10.7727 10.7727 11.3760 11.3760 12.1704 12.1705 12.3530 12.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0371 0.6168 ( 3156 PWs) bands (ev): -39.2604 -39.2604 -39.2577 -39.2577 -18.2723 -18.2723 -18.2639 -18.2639 -17.8058 -17.8058 -17.7882 -17.7882 -17.7197 -17.7197 -17.7024 -17.7024 0.6920 0.6920 1.8986 1.8986 5.4989 5.4989 6.4968 6.4968 8.1566 8.1566 8.6269 8.6269 9.8751 9.8751 10.3483 10.3483 11.4440 11.4440 11.8233 11.8233 12.8034 12.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2449-0.0000 ( 3134 PWs) bands (ev): -39.2696 -39.2696 -39.2538 -39.2538 -18.2785 -18.2785 -18.2352 -18.2352 -17.8008 -17.8008 -17.7609 -17.7609 -17.7314 -17.7314 -17.6823 -17.6823 -0.9033 -0.9033 3.2369 3.2369 6.0932 6.0932 7.6648 7.6648 8.1289 8.1289 8.8178 8.8178 10.7115 10.7115 10.9738 10.9738 11.0418 11.0418 11.7377 11.7377 11.8454 11.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2449 0.2056 ( 3149 PWs) bands (ev): -39.2681 -39.2681 -39.2539 -39.2539 -18.2786 -18.2786 -18.2395 -18.2395 -17.8032 -17.8032 -17.7607 -17.7607 -17.7369 -17.7369 -17.6871 -17.6871 -0.7105 -0.7105 3.2462 3.2462 6.2225 6.2225 6.9804 6.9804 7.9077 7.9077 8.7214 8.7214 10.1277 10.1277 10.9473 10.9473 11.6305 11.6305 11.9237 11.9237 12.2367 12.2368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2449 0.4112 ( 3143 PWs) bands (ev): -39.2645 -39.2645 -39.2546 -39.2546 -18.2780 -18.2780 -18.2507 -18.2507 -17.8067 -17.8067 -17.7689 -17.7689 -17.7403 -17.7403 -17.6986 -17.6986 -0.1413 -0.1413 2.9341 2.9341 5.8908 5.8908 6.7934 6.7934 7.7347 7.7347 8.4559 8.4559 9.5241 9.5241 10.5456 10.5456 11.7470 11.7470 12.5198 12.5198 12.5842 12.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2449 0.6168 ( 3147 PWs) bands (ev): -39.2601 -39.2601 -39.2566 -39.2566 -18.2742 -18.2742 -18.2644 -18.2644 -17.8051 -17.8051 -17.7857 -17.7857 -17.7321 -17.7321 -17.7115 -17.7115 0.7701 0.7701 1.9189 1.9189 6.0787 6.0787 6.7987 6.7987 7.5702 7.5702 8.1005 8.1005 9.5626 9.5626 10.0414 10.0414 11.8923 11.8923 12.2134 12.2134 13.0125 13.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2078 0.2056 ( 3152 PWs) bands (ev): -39.2740 -39.2740 -39.2494 -39.2494 -18.2904 -18.2904 -18.2152 -18.2152 -17.8101 -17.8101 -17.7600 -17.7600 -17.7275 -17.7275 -17.6762 -17.6762 -1.1457 -1.1457 3.4180 3.4180 6.6451 6.6451 7.2452 7.2452 7.9464 7.9464 9.2640 9.2640 10.3095 10.3095 10.7315 10.7315 11.4330 11.4330 11.7725 11.7725 12.4287 12.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2078 0.4112 ( 3156 PWs) bands (ev): -39.2688 -39.2688 -39.2517 -39.2517 -18.2835 -18.2835 -18.2316 -18.2316 -17.7978 -17.7978 -17.7627 -17.7627 -17.7414 -17.7414 -17.7021 -17.7021 -0.5225 -0.5225 2.9334 2.9334 6.1835 6.1835 7.2697 7.2697 7.9145 7.9145 8.9481 8.9481 9.3928 9.3928 10.2026 10.2026 12.0940 12.0940 12.2806 12.2806 12.6982 12.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4409 0.4409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2078 0.6168 ( 3165 PWs) bands (ev): -39.2621 -39.2621 -39.2560 -39.2560 -18.2711 -18.2711 -18.2526 -18.2526 -17.7822 -17.7822 -17.7639 -17.7639 -17.7507 -17.7507 -17.7301 -17.7301 0.4721 0.4721 1.7359 1.7359 6.5190 6.5190 7.3469 7.3469 7.9632 7.9632 8.4550 8.4550 8.9765 8.9765 9.5026 9.5026 12.6085 12.6085 12.7851 12.7851 12.8290 12.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4156 0.2056 ( 3145 PWs) bands (ev): -39.2708 -39.2708 -39.2512 -39.2512 -18.2862 -18.2862 -18.2306 -18.2306 -17.8078 -17.8078 -17.7616 -17.7616 -17.7382 -17.7382 -17.6801 -17.6801 -0.8142 -0.8142 3.5306 3.5306 5.9996 5.9996 7.2295 7.2295 7.7573 7.7573 8.4943 8.4943 10.2240 10.2240 10.8777 10.8777 11.6461 11.6461 11.9419 11.9419 12.1617 12.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4156 0.4112 ( 3155 PWs) bands (ev): -39.2664 -39.2664 -39.2527 -39.2527 -18.2822 -18.2822 -18.2436 -18.2436 -17.8032 -17.8032 -17.7644 -17.7644 -17.7487 -17.7487 -17.7003 -17.7003 -0.2399 -0.2399 2.9933 2.9933 6.1395 6.1395 6.8624 6.8624 7.7075 7.7075 8.3514 8.3514 9.4949 9.4949 10.3192 10.3192 12.1585 12.1585 12.5772 12.5772 12.6034 12.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4156 0.6168 ( 3158 PWs) bands (ev): -39.2608 -39.2608 -39.2559 -39.2559 -18.2740 -18.2740 -18.2601 -18.2601 -17.7949 -17.7949 -17.7790 -17.7790 -17.7416 -17.7416 -17.7228 -17.7228 0.6806 0.6806 1.8559 1.8559 6.4869 6.4869 7.1819 7.1819 7.4677 7.4677 8.0580 8.0580 9.2955 9.2955 9.7398 9.7398 12.4186 12.4186 12.5898 12.5898 12.9521 12.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6233 0.2056 ( 3141 PWs) bands (ev): -39.2677 -39.2677 -39.2532 -39.2532 -18.2809 -18.2809 -18.2454 -18.2454 -17.8063 -17.8063 -17.7681 -17.7681 -17.7386 -17.7386 -17.6851 -17.6851 -0.5092 -0.5092 3.6002 3.6002 5.5381 5.5381 7.1797 7.1797 7.4009 7.4009 8.3232 8.3232 10.0999 10.0999 10.8350 10.8350 11.8452 11.8452 12.0450 12.0450 12.2433 12.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6233 0.4112 ( 3140 PWs) bands (ev): -39.2640 -39.2640 -39.2540 -39.2540 -18.2797 -18.2797 -18.2549 -18.2549 -17.8076 -17.8076 -17.7741 -17.7741 -17.7430 -17.7430 -17.7014 -17.7014 0.0165 0.0165 3.0290 3.0290 5.8916 5.8916 6.8261 6.8261 7.5031 7.5031 8.0064 8.0064 9.5558 9.5558 10.3501 10.3501 12.1613 12.1613 12.3898 12.3898 12.6582 12.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6233 0.6168 ( 3147 PWs) bands (ev): -39.2596 -39.2596 -39.2560 -39.2560 -18.2758 -18.2758 -18.2668 -18.2668 -17.8029 -17.8029 -17.7897 -17.7897 -17.7350 -17.7350 -17.7196 -17.7196 0.8649 0.8649 1.9544 1.9544 6.4157 6.4157 7.0436 7.0436 7.2213 7.2213 7.7937 7.7937 9.4049 9.4049 9.8296 9.8296 12.4323 12.4323 12.5666 12.5666 12.9980 12.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.1509 0.2056 ( 3152 PWs) bands (ev): -39.2740 -39.2740 -39.2494 -39.2494 -18.2904 -18.2904 -18.2152 -18.2152 -17.8101 -17.8101 -17.7600 -17.7600 -17.7275 -17.7275 -17.6762 -17.6762 -1.1457 -1.1457 3.4180 3.4180 6.6451 6.6451 7.2452 7.2452 7.9464 7.9464 9.2640 9.2640 10.3095 10.3095 10.7315 10.7315 11.4330 11.4330 11.7725 11.7725 12.4287 12.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1509 0.4112 ( 3156 PWs) bands (ev): -39.2688 -39.2688 -39.2517 -39.2517 -18.2835 -18.2835 -18.2316 -18.2316 -17.7978 -17.7978 -17.7627 -17.7627 -17.7414 -17.7414 -17.7021 -17.7021 -0.5225 -0.5225 2.9334 2.9334 6.1835 6.1835 7.2697 7.2697 7.9145 7.9145 8.9481 8.9481 9.3928 9.3928 10.2026 10.2026 12.0940 12.0940 12.2806 12.2806 12.6983 12.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4409 0.4409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1509 0.6168 ( 3165 PWs) bands (ev): -39.2621 -39.2621 -39.2560 -39.2560 -18.2711 -18.2711 -18.2526 -18.2526 -17.7822 -17.7822 -17.7639 -17.7639 -17.7507 -17.7507 -17.7301 -17.7301 0.4721 0.4721 1.7359 1.7359 6.5190 6.5190 7.3469 7.3469 7.9632 7.9632 8.4550 8.4550 8.9765 8.9765 9.5026 9.5026 12.6085 12.6085 12.7851 12.7851 12.8290 12.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.3587 0.2056 ( 3151 PWs) bands (ev): -39.2718 -39.2718 -39.2502 -39.2502 -18.2890 -18.2890 -18.2273 -18.2273 -17.8092 -17.8092 -17.7644 -17.7644 -17.7364 -17.7364 -17.6776 -17.6776 -0.8580 -0.8580 3.6831 3.6831 5.8198 5.8198 7.3174 7.3174 7.9204 7.9204 8.2851 8.2851 10.2970 10.2970 10.7645 10.7645 11.6093 11.6093 12.0127 12.0127 12.1983 12.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3587 0.4112 ( 3155 PWs) bands (ev): -39.2670 -39.2670 -39.2520 -39.2520 -18.2836 -18.2836 -18.2409 -18.2409 -17.8007 -17.8007 -17.7669 -17.7669 -17.7478 -17.7478 -17.7021 -17.7021 -0.2815 -0.2815 3.0170 3.0170 6.4268 6.4268 6.6069 6.6069 7.8059 7.8059 8.3289 8.3289 9.5182 9.5182 10.2263 10.2263 12.3704 12.3704 12.4895 12.4895 12.6190 12.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1214 0.1214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3587 0.6168 ( 3161 PWs) bands (ev): -39.2610 -39.2610 -39.2557 -39.2557 -18.2738 -18.2738 -18.2583 -18.2583 -17.7924 -17.7924 -17.7657 -17.7657 -17.7548 -17.7548 -17.7271 -17.7271 0.6429 0.6429 1.8289 1.8289 6.7925 6.7925 7.2314 7.2314 7.4211 7.4211 8.0038 8.0038 9.2622 9.2622 9.6613 9.6613 12.6023 12.6023 12.6845 12.6845 12.8453 12.8453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.5664 0.2056 ( 3146 PWs) bands (ev): -39.2686 -39.2686 -39.2523 -39.2523 -18.2835 -18.2835 -18.2425 -18.2425 -17.8064 -17.8064 -17.7706 -17.7706 -17.7380 -17.7380 -17.6831 -17.6831 -0.5415 -0.5415 3.7513 3.7513 5.2970 5.2970 7.3007 7.3007 7.6302 7.6302 8.1217 8.1217 10.1146 10.1146 10.8203 10.8203 11.7817 11.7817 12.0115 12.0115 12.3017 12.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5664 0.4112 ( 3152 PWs) bands (ev): -39.2646 -39.2646 -39.2534 -39.2534 -18.2812 -18.2812 -18.2527 -18.2527 -17.8066 -17.8066 -17.7732 -17.7732 -17.7451 -17.7451 -17.7020 -17.7020 -0.0143 -0.0143 3.0589 3.0589 5.8871 5.8871 6.7461 6.7461 7.7172 7.7172 7.9969 7.9969 9.5976 9.5976 10.2763 10.2763 12.2105 12.2105 12.4725 12.4725 12.6232 12.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5664 0.6168 ( 3150 PWs) bands (ev): -39.2598 -39.2598 -39.2558 -39.2558 -18.2759 -18.2759 -18.2654 -18.2654 -17.8054 -17.8054 -17.7780 -17.7780 -17.7457 -17.7457 -17.7192 -17.7192 0.8375 0.8375 1.9378 1.9378 6.6295 6.6295 6.9459 6.9459 7.2817 7.2817 7.7185 7.7185 9.5179 9.5179 9.8510 9.8510 12.5545 12.5545 12.6120 12.6120 12.8721 12.8723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.7742 0.2056 ( 3136 PWs) bands (ev): -39.2665 -39.2665 -39.2544 -39.2544 -18.2772 -18.2772 -18.2495 -18.2495 -17.8039 -17.8039 -17.7709 -17.7709 -17.7350 -17.7350 -17.6884 -17.6884 -0.4699 -0.4699 3.5184 3.5184 5.4698 5.4698 7.0794 7.0794 7.7013 7.7013 8.3513 8.3513 10.0683 10.0683 10.8772 10.8772 11.6531 11.6531 12.0251 12.0251 12.2738 12.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.7742 0.4112 ( 3137 PWs) bands (ev): -39.2632 -39.2632 -39.2548 -39.2548 -18.2775 -18.2775 -18.2581 -18.2581 -17.8091 -17.8091 -17.7758 -17.7758 -17.7390 -17.7390 -17.7016 -17.7016 0.0543 0.0543 3.0126 3.0126 5.9043 5.9043 6.5163 6.5163 7.6844 7.6844 8.0690 8.0690 9.5903 9.5903 10.4453 10.4453 11.8012 11.8012 12.5436 12.5437 12.6337 12.6338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.7742 0.6168 ( 3142 PWs) bands (ev): -39.2593 -39.2593 -39.2563 -39.2563 -18.2756 -18.2756 -18.2685 -18.2685 -17.8100 -17.8100 -17.7861 -17.7861 -17.7364 -17.7364 -17.7134 -17.7134 0.8992 0.8992 1.9781 1.9781 6.3496 6.3496 6.7731 6.7731 7.2804 7.2804 7.7681 7.7681 9.5768 9.5768 9.9732 9.9732 12.1309 12.1309 12.4800 12.4800 13.0061 13.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429 0.4725 0.2056 ( 3149 PWs) bands (ev): -39.2681 -39.2681 -39.2539 -39.2539 -18.2786 -18.2786 -18.2395 -18.2395 -17.8032 -17.8032 -17.7607 -17.7607 -17.7369 -17.7369 -17.6871 -17.6871 -0.7105 -0.7105 3.2462 3.2462 6.2225 6.2225 6.9804 6.9804 7.9077 7.9077 8.7214 8.7214 10.1277 10.1277 10.9473 10.9473 11.6305 11.6305 11.9237 11.9237 12.2367 12.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4725 0.4112 ( 3143 PWs) bands (ev): -39.2645 -39.2645 -39.2546 -39.2546 -18.2780 -18.2780 -18.2507 -18.2507 -17.8067 -17.8067 -17.7689 -17.7689 -17.7403 -17.7403 -17.6986 -17.6986 -0.1413 -0.1413 2.9341 2.9341 5.8908 5.8908 6.7934 6.7934 7.7347 7.7347 8.4559 8.4559 9.5241 9.5241 10.5456 10.5456 11.7470 11.7470 12.5198 12.5198 12.5842 12.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4725 0.6168 ( 3147 PWs) bands (ev): -39.2601 -39.2601 -39.2566 -39.2566 -18.2742 -18.2742 -18.2644 -18.2644 -17.8051 -17.8051 -17.7857 -17.7857 -17.7321 -17.7321 -17.7115 -17.7115 0.7701 0.7701 1.9189 1.9189 6.0787 6.0787 6.7987 6.7987 7.5702 7.5702 8.1005 8.1005 9.5626 9.5626 10.0414 10.0414 11.8923 11.8923 12.2134 12.2134 13.0124 13.0131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429 0.2647 0.2056 ( 3146 PWs) bands (ev): -39.2716 -39.2716 -39.2518 -39.2518 -18.2836 -18.2836 -18.2233 -18.2233 -17.8045 -17.8045 -17.7545 -17.7545 -17.7330 -17.7330 -17.6821 -17.6821 -1.0375 -1.0375 3.1231 3.1231 6.6972 6.6972 7.4361 7.4361 7.9769 7.9769 9.3289 9.3289 10.1836 10.1836 11.0115 11.0115 11.3107 11.3107 11.7282 11.7282 12.2468 12.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7610 0.7610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2647 0.4112 ( 3149 PWs) bands (ev): -39.2671 -39.2671 -39.2534 -39.2534 -18.2802 -18.2802 -18.2384 -18.2384 -17.8022 -17.8022 -17.7560 -17.7560 -17.7466 -17.7466 -17.6967 -17.6967 -0.4204 -0.4204 2.8822 2.8822 5.7132 5.7132 7.6736 7.6736 7.8037 7.8037 8.9965 8.9965 9.3513 9.3513 10.4784 10.4784 11.7989 11.7989 12.1892 12.1892 12.5642 12.5642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2647 0.6168 ( 3159 PWs) bands (ev): -39.2615 -39.2615 -39.2566 -39.2566 -18.2721 -18.2721 -18.2571 -18.2571 -17.7955 -17.7955 -17.7779 -17.7779 -17.7342 -17.7342 -17.7145 -17.7145 0.5648 0.5648 1.8064 1.8064 5.9860 5.9860 6.9535 6.9535 8.0875 8.0875 8.5385 8.5385 9.3158 9.3158 9.8652 9.8652 12.0990 12.0990 12.4355 12.4355 12.8672 12.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429 0.0569 0.2056 ( 3140 PWs) bands (ev): -39.2739 -39.2739 -39.2500 -39.2500 -18.2882 -18.2882 -18.2134 -18.2134 -17.8080 -17.8080 -17.7564 -17.7564 -17.7250 -17.7250 -17.6781 -17.6781 -1.2174 -1.2174 3.1930 3.1930 6.7599 6.7599 7.6229 7.6229 8.1229 8.1229 9.7951 9.7951 10.2611 10.2611 10.5685 10.5685 11.1918 11.1918 11.8955 11.8960 12.3180 12.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0569 0.4112 ( 3162 PWs) bands (ev): -39.2688 -39.2688 -39.2523 -39.2523 -18.2821 -18.2821 -18.2306 -18.2306 -17.7991 -17.7991 -17.7552 -17.7552 -17.7434 -17.7434 -17.6990 -17.6990 -0.5790 -0.5790 2.8798 2.8798 5.8192 5.8192 7.7161 7.7161 8.1630 8.1630 9.2172 9.2172 9.3829 9.3829 10.2777 10.2777 11.7834 11.7834 12.0461 12.0461 12.3519 12.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0569 0.6168 ( 3157 PWs) bands (ev): -39.2623 -39.2623 -39.2564 -39.2564 -18.2705 -18.2705 -18.2521 -18.2521 -17.7866 -17.7866 -17.7674 -17.7674 -17.7426 -17.7426 -17.7221 -17.7221 0.4390 0.4390 1.7260 1.7260 6.1681 6.1681 7.1781 7.1781 8.3311 8.3311 8.7205 8.7205 9.0217 9.0217 9.6149 9.6149 12.3794 12.3795 12.6961 12.6961 12.7357 12.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.3018 0.2056 ( 3145 PWs) bands (ev): -39.2708 -39.2708 -39.2512 -39.2512 -18.2862 -18.2862 -18.2306 -18.2306 -17.8078 -17.8078 -17.7616 -17.7616 -17.7382 -17.7382 -17.6801 -17.6801 -0.8142 -0.8142 3.5306 3.5306 5.9996 5.9996 7.2295 7.2295 7.7573 7.7573 8.4943 8.4943 10.2240 10.2240 10.8777 10.8777 11.6461 11.6461 11.9419 11.9419 12.1617 12.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3018 0.4112 ( 3155 PWs) bands (ev): -39.2664 -39.2664 -39.2527 -39.2527 -18.2822 -18.2822 -18.2436 -18.2436 -17.8032 -17.8032 -17.7644 -17.7644 -17.7487 -17.7487 -17.7003 -17.7003 -0.2399 -0.2399 2.9933 2.9933 6.1395 6.1395 6.8624 6.8624 7.7075 7.7075 8.3514 8.3514 9.4949 9.4949 10.3192 10.3192 12.1585 12.1585 12.5772 12.5772 12.6034 12.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3018 0.6168 ( 3158 PWs) bands (ev): -39.2608 -39.2608 -39.2559 -39.2559 -18.2740 -18.2740 -18.2601 -18.2601 -17.7949 -17.7949 -17.7790 -17.7790 -17.7416 -17.7416 -17.7228 -17.7228 0.6806 0.6806 1.8559 1.8559 6.4869 6.4869 7.1819 7.1819 7.4677 7.4677 8.0580 8.0580 9.2955 9.2955 9.7398 9.7398 12.4186 12.4186 12.5898 12.5898 12.9521 12.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.5095 0.2056 ( 3146 PWs) bands (ev): -39.2686 -39.2686 -39.2523 -39.2523 -18.2835 -18.2835 -18.2425 -18.2425 -17.8064 -17.8064 -17.7706 -17.7706 -17.7380 -17.7380 -17.6831 -17.6831 -0.5415 -0.5415 3.7513 3.7513 5.2970 5.2970 7.3007 7.3007 7.6302 7.6302 8.1217 8.1217 10.1146 10.1146 10.8203 10.8203 11.7817 11.7817 12.0115 12.0115 12.3017 12.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5095 0.4112 ( 3152 PWs) bands (ev): -39.2646 -39.2646 -39.2534 -39.2534 -18.2812 -18.2812 -18.2527 -18.2527 -17.8066 -17.8066 -17.7732 -17.7732 -17.7451 -17.7451 -17.7020 -17.7020 -0.0143 -0.0143 3.0589 3.0589 5.8871 5.8871 6.7461 6.7461 7.7172 7.7172 7.9969 7.9969 9.5976 9.5976 10.2763 10.2763 12.2105 12.2105 12.4725 12.4725 12.6232 12.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5095 0.6168 ( 3150 PWs) bands (ev): -39.2598 -39.2598 -39.2558 -39.2558 -18.2759 -18.2759 -18.2654 -18.2654 -17.8054 -17.8054 -17.7780 -17.7780 -17.7457 -17.7457 -17.7192 -17.7192 0.8375 0.8375 1.9378 1.9378 6.6295 6.6295 6.9459 6.9459 7.2817 7.2817 7.7185 7.7185 9.5179 9.5179 9.8510 9.8510 12.5545 12.5545 12.6120 12.6120 12.8721 12.8726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.7173 0.2056 ( 3132 PWs) bands (ev): -39.2659 -39.2659 -39.2551 -39.2551 -18.2753 -18.2753 -18.2516 -18.2516 -17.8016 -17.8016 -17.7743 -17.7743 -17.7320 -17.7320 -17.6903 -17.6903 -0.4528 -0.4528 3.5121 3.5121 5.3333 5.3333 7.0920 7.0920 8.1073 8.1073 8.1730 8.1730 10.0325 10.0325 11.0197 11.0197 11.3390 11.3390 12.0368 12.0368 12.2408 12.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7173 0.4112 ( 3142 PWs) bands (ev): -39.2627 -39.2627 -39.2553 -39.2553 -18.2762 -18.2762 -18.2599 -18.2599 -17.8098 -17.8098 -17.7766 -17.7766 -17.7368 -17.7368 -17.7020 -17.7020 0.0708 0.0708 3.0131 3.0131 5.9132 5.9132 6.3311 6.3311 7.7914 7.7914 8.1292 8.1292 9.6913 9.6913 10.4569 10.4569 11.6108 11.6108 12.5950 12.5955 12.6328 12.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7173 0.6168 ( 3148 PWs) bands (ev): -39.2591 -39.2591 -39.2565 -39.2565 -18.2755 -18.2755 -18.2692 -18.2692 -17.8142 -17.8142 -17.7817 -17.7817 -17.7397 -17.7397 -17.7098 -17.7098 0.9145 0.9145 1.9897 1.9897 6.3905 6.3905 6.5897 6.5897 7.2910 7.2910 7.7145 7.7145 9.7900 9.7900 10.0728 10.0728 11.9511 11.9511 12.3960 12.3960 12.9948 12.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9251 0.2056 ( 3137 PWs) bands (ev): -39.2647 -39.2647 -39.2573 -39.2573 -18.2681 -18.2681 -18.2508 -18.2508 -17.7970 -17.7970 -17.7671 -17.7671 -17.7284 -17.7284 -17.6956 -17.6956 -0.6214 -0.6214 3.0501 3.0501 6.1709 6.1709 6.9438 6.9438 8.2083 8.2083 8.9084 8.9084 9.9913 9.9913 11.0320 11.0320 11.4409 11.4409 11.9479 11.9479 12.0726 12.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9251 0.4112 ( 3146 PWs) bands (ev): -39.2621 -39.2621 -39.2570 -39.2570 -18.2715 -18.2715 -18.2597 -18.2597 -17.8083 -17.8083 -17.7750 -17.7750 -17.7298 -17.7298 -17.6999 -17.6999 -0.0564 -0.0564 2.8797 2.8797 5.7705 5.7705 6.5821 6.5821 7.7838 7.7838 8.5914 8.5914 9.7363 9.7363 10.8119 10.8119 11.2247 11.2247 12.3668 12.3668 12.5698 12.5700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9251 0.6168 ( 3141 PWs) bands (ev): -39.2593 -39.2593 -39.2574 -39.2574 -18.2733 -18.2733 -18.2689 -18.2689 -17.8136 -17.8136 -17.7868 -17.7868 -17.7279 -17.7279 -17.7031 -17.7031 0.8470 0.8470 1.9717 1.9717 5.8230 5.8230 6.5190 6.5190 7.5572 7.5572 8.0909 8.0909 10.0481 10.0481 10.4547 10.4547 11.2896 11.2896 11.7627 11.7627 12.9925 12.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3216 0.2056 ( 3144 PWs) bands (ev): -39.2673 -39.2673 -39.2561 -39.2561 -18.2711 -18.2711 -18.2374 -18.2374 -17.7952 -17.7952 -17.7553 -17.7553 -17.7314 -17.7314 -17.6928 -17.6928 -0.8879 -0.8879 2.7744 2.7744 6.7824 6.7824 7.4339 7.4339 8.1923 8.1923 9.4991 9.4991 10.0675 10.0675 11.1268 11.1268 11.3302 11.3302 11.6991 11.6991 12.0837 12.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3216 0.4112 ( 3144 PWs) bands (ev): -39.2641 -39.2641 -39.2564 -39.2564 -18.2733 -18.2733 -18.2498 -18.2498 -17.8040 -17.8040 -17.7691 -17.7691 -17.7297 -17.7297 -17.6957 -17.6957 -0.2796 -0.2796 2.7826 2.7826 5.4066 5.4066 7.5094 7.5094 7.8856 7.8856 9.1864 9.1864 9.5545 9.5545 10.7727 10.7727 11.3760 11.3760 12.1704 12.1705 12.3529 12.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3216 0.6168 ( 3156 PWs) bands (ev): -39.2604 -39.2604 -39.2577 -39.2577 -18.2723 -18.2723 -18.2639 -18.2639 -17.8058 -17.8058 -17.7882 -17.7882 -17.7197 -17.7197 -17.7024 -17.7024 0.6920 0.6920 1.8986 1.8986 5.4989 5.4989 6.4968 6.4968 8.1566 8.1566 8.6269 8.6269 9.8751 9.8751 10.3483 10.3483 11.4440 11.4440 11.8233 11.8233 12.8033 12.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1138 0.2056 ( 3138 PWs) bands (ev): -39.2703 -39.2703 -39.2537 -39.2537 -18.2776 -18.2776 -18.2257 -18.2257 -17.7986 -17.7986 -17.7508 -17.7508 -17.7318 -17.7318 -17.6870 -17.6870 -1.0637 -1.0637 2.8159 2.8159 6.7065 6.7065 8.0911 8.0911 8.2272 8.2272 9.4926 9.4926 10.4566 10.4566 10.8721 10.8721 11.0305 11.0305 11.5488 11.5491 12.1952 12.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857 0.1138 0.4112 ( 3148 PWs) bands (ev): -39.2663 -39.2663 -39.2548 -39.2548 -18.2769 -18.2769 -18.2409 -18.2409 -17.8020 -17.8020 -17.7608 -17.7608 -17.7364 -17.7364 -17.6940 -17.6940 -0.4347 -0.4347 2.7922 2.7922 5.3793 5.3793 7.7741 7.7741 8.2906 8.2906 9.2762 9.2762 9.5540 9.5540 10.4747 10.4747 11.5448 11.5448 11.9338 11.9338 12.2592 12.2592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1138 0.6168 ( 3170 PWs) bands (ev): -39.2614 -39.2614 -39.2573 -39.2573 -18.2717 -18.2717 -18.2589 -18.2589 -17.7988 -17.7988 -17.7841 -17.7841 -17.7224 -17.7224 -17.7066 -17.7066 0.5695 0.5695 1.8252 1.8252 5.5706 5.5706 6.6562 6.6562 8.4734 8.4734 8.8751 8.8751 9.5186 9.5186 10.0184 10.0184 11.8546 11.8546 12.3456 12.3456 12.6982 12.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.0940 0.2056 ( 3146 PWs) bands (ev): -39.2716 -39.2716 -39.2518 -39.2518 -18.2836 -18.2836 -18.2233 -18.2233 -17.8045 -17.8045 -17.7545 -17.7545 -17.7330 -17.7330 -17.6821 -17.6821 -1.0375 -1.0375 3.1231 3.1231 6.6972 6.6972 7.4361 7.4361 7.9769 7.9769 9.3289 9.3289 10.1836 10.1836 11.0115 11.0115 11.3107 11.3107 11.7282 11.7282 12.2468 12.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7610 0.7610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0940 0.4112 ( 3149 PWs) bands (ev): -39.2671 -39.2671 -39.2534 -39.2534 -18.2802 -18.2802 -18.2384 -18.2384 -17.8022 -17.8022 -17.7560 -17.7560 -17.7466 -17.7466 -17.6967 -17.6967 -0.4204 -0.4204 2.8822 2.8822 5.7132 5.7132 7.6736 7.6736 7.8037 7.8037 8.9965 8.9965 9.3513 9.3513 10.4784 10.4784 11.7989 11.7989 12.1892 12.1892 12.5642 12.5642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0940 0.6168 ( 3159 PWs) bands (ev): -39.2615 -39.2615 -39.2566 -39.2566 -18.2721 -18.2721 -18.2571 -18.2571 -17.7955 -17.7955 -17.7779 -17.7779 -17.7342 -17.7342 -17.7145 -17.7145 0.5648 0.5648 1.8064 1.8064 5.9860 5.9860 6.9535 6.9535 8.0875 8.0875 8.5385 8.5385 9.3158 9.3158 9.8652 9.8652 12.0990 12.0990 12.4355 12.4355 12.8674 12.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.4526 0.2056 ( 3141 PWs) bands (ev): -39.2677 -39.2677 -39.2532 -39.2532 -18.2809 -18.2809 -18.2454 -18.2454 -17.8063 -17.8063 -17.7681 -17.7681 -17.7386 -17.7386 -17.6851 -17.6851 -0.5092 -0.5092 3.6002 3.6002 5.5381 5.5381 7.1797 7.1797 7.4009 7.4009 8.3232 8.3232 10.0999 10.0999 10.8350 10.8350 11.8452 11.8452 12.0450 12.0450 12.2433 12.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4526 0.4112 ( 3140 PWs) bands (ev): -39.2640 -39.2640 -39.2540 -39.2540 -18.2797 -18.2797 -18.2549 -18.2549 -17.8076 -17.8076 -17.7741 -17.7741 -17.7430 -17.7430 -17.7014 -17.7014 0.0165 0.0165 3.0290 3.0290 5.8916 5.8916 6.8261 6.8261 7.5031 7.5031 8.0064 8.0064 9.5558 9.5558 10.3501 10.3501 12.1613 12.1613 12.3898 12.3898 12.6582 12.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4526 0.6168 ( 3147 PWs) bands (ev): -39.2596 -39.2596 -39.2560 -39.2560 -18.2758 -18.2758 -18.2668 -18.2668 -17.8029 -17.8029 -17.7897 -17.7897 -17.7350 -17.7350 -17.7196 -17.7196 0.8649 0.8649 1.9544 1.9544 6.4157 6.4157 7.0436 7.0436 7.2213 7.2213 7.7937 7.7937 9.4049 9.4049 9.8296 9.8296 12.4323 12.4323 12.5666 12.5666 12.9983 13.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.6604 0.2056 ( 3136 PWs) bands (ev): -39.2665 -39.2665 -39.2544 -39.2544 -18.2772 -18.2772 -18.2495 -18.2495 -17.8039 -17.8039 -17.7709 -17.7709 -17.7350 -17.7350 -17.6884 -17.6884 -0.4699 -0.4699 3.5184 3.5184 5.4698 5.4698 7.0794 7.0794 7.7013 7.7013 8.3513 8.3513 10.0683 10.0683 10.8772 10.8772 11.6531 11.6531 12.0251 12.0251 12.2738 12.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6604 0.4112 ( 3137 PWs) bands (ev): -39.2632 -39.2632 -39.2548 -39.2548 -18.2775 -18.2775 -18.2581 -18.2581 -17.8091 -17.8091 -17.7758 -17.7758 -17.7390 -17.7390 -17.7016 -17.7016 0.0543 0.0543 3.0126 3.0126 5.9043 5.9043 6.5163 6.5163 7.6844 7.6844 8.0690 8.0690 9.5903 9.5903 10.4453 10.4453 11.8012 11.8012 12.5436 12.5436 12.6337 12.6338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6604 0.6168 ( 3142 PWs) bands (ev): -39.2593 -39.2593 -39.2563 -39.2563 -18.2756 -18.2756 -18.2685 -18.2685 -17.8100 -17.8100 -17.7861 -17.7861 -17.7364 -17.7364 -17.7134 -17.7134 0.8992 0.8992 1.9781 1.9781 6.3496 6.3496 6.7731 6.7731 7.2804 7.2804 7.7681 7.7681 9.5768 9.5768 9.9732 9.9732 12.1309 12.1309 12.4800 12.4800 13.0061 13.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.8682 0.2056 ( 3137 PWs) bands (ev): -39.2647 -39.2647 -39.2573 -39.2573 -18.2681 -18.2681 -18.2508 -18.2508 -17.7970 -17.7970 -17.7671 -17.7671 -17.7284 -17.7284 -17.6956 -17.6956 -0.6214 -0.6214 3.0501 3.0501 6.1709 6.1709 6.9438 6.9438 8.2083 8.2083 8.9084 8.9084 9.9913 9.9913 11.0320 11.0320 11.4409 11.4409 11.9479 11.9479 12.0726 12.0726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8682 0.4112 ( 3146 PWs) bands (ev): -39.2621 -39.2621 -39.2570 -39.2570 -18.2715 -18.2715 -18.2597 -18.2597 -17.8083 -17.8083 -17.7750 -17.7750 -17.7298 -17.7298 -17.6999 -17.6999 -0.0564 -0.0564 2.8797 2.8797 5.7705 5.7705 6.5821 6.5821 7.7838 7.7838 8.5914 8.5914 9.7363 9.7363 10.8119 10.8119 11.2247 11.2247 12.3668 12.3668 12.5699 12.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8682 0.6168 ( 3141 PWs) bands (ev): -39.2593 -39.2593 -39.2574 -39.2574 -18.2733 -18.2733 -18.2689 -18.2689 -17.8136 -17.8136 -17.7868 -17.7868 -17.7279 -17.7279 -17.7031 -17.7031 0.8470 0.8470 1.9717 1.9717 5.8230 5.8230 6.5190 6.5190 7.5572 7.5572 8.0909 8.0909 10.0481 10.0481 10.4547 10.4547 11.2896 11.2896 11.7627 11.7627 12.9922 12.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.0760 0.2056 ( 3139 PWs) bands (ev): -39.2628 -39.2628 -39.2606 -39.2606 -18.2572 -18.2572 -18.2520 -18.2520 -17.7890 -17.7890 -17.7609 -17.7609 -17.7241 -17.7241 -17.7009 -17.7009 -0.8147 -0.8147 2.6215 2.6215 6.8269 6.8269 7.3899 7.3899 8.3053 8.3053 9.7171 9.7171 9.8824 9.8824 11.1153 11.1153 11.5629 11.5629 11.6608 11.6608 11.8677 11.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.0760 0.4112 ( 3155 PWs) bands (ev): -39.2610 -39.2610 -39.2594 -39.2594 -18.2647 -18.2647 -18.2605 -18.2605 -17.8038 -17.8038 -17.7751 -17.7751 -17.7203 -17.7203 -17.6981 -17.6981 -0.2109 -0.2109 2.7233 2.7233 5.3197 5.3197 7.3769 7.3769 7.9040 7.9040 9.2933 9.2933 9.7326 9.7326 10.9340 10.9340 11.1719 11.1719 12.0579 12.0579 12.2186 12.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.0760 0.6168 ( 3149 PWs) bands (ev): -39.2593 -39.2593 -39.2588 -39.2588 -18.2705 -18.2705 -18.2687 -18.2687 -17.8096 -17.8096 -17.7917 -17.7917 -17.7140 -17.7140 -17.6982 -17.6982 0.7538 0.7538 1.9409 1.9409 5.3111 5.3111 6.3063 6.3063 8.1769 8.1769 8.6656 8.6656 10.2903 10.2903 10.7727 10.7727 10.9111 10.9111 11.4256 11.4256 12.7018 12.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1707 0.2056 ( 3142 PWs) bands (ev): -39.2650 -39.2650 -39.2590 -39.2590 -18.2619 -18.2619 -18.2429 -18.2429 -17.7879 -17.7879 -17.7559 -17.7559 -17.7264 -17.7264 -17.6986 -17.6986 -0.9242 -0.9242 2.5163 2.5163 6.7627 6.7627 8.2559 8.2559 8.3185 8.3185 9.3357 9.3357 10.6936 10.6936 10.8494 10.8494 11.2442 11.2442 11.3716 11.3716 11.9427 11.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.1707 0.4112 ( 3147 PWs) bands (ev): -39.2626 -39.2626 -39.2585 -39.2585 -18.2677 -18.2677 -18.2541 -18.2541 -17.8014 -17.8014 -17.7732 -17.7732 -17.7200 -17.7200 -17.6959 -17.6959 -0.3043 -0.3043 2.6808 2.6808 5.1834 5.1834 7.5601 7.5601 8.4047 8.4047 9.4175 9.4175 9.7307 9.7307 10.8232 10.8232 11.1809 11.1809 11.8865 11.8865 12.1170 12.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1707 0.6168 ( 3163 PWs) bands (ev): -39.2601 -39.2601 -39.2586 -39.2586 -18.2709 -18.2709 -18.2659 -18.2659 -17.8045 -17.8045 -17.7940 -17.7940 -17.7084 -17.7084 -17.6996 -17.6996 0.6865 0.6865 1.9087 1.9087 5.1876 5.1876 6.2797 6.2797 8.6053 8.6053 9.0229 9.0229 9.8408 9.8408 10.3433 10.3433 11.4817 11.4817 12.0176 12.0176 12.3029 12.3030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0371 0.2056 ( 3144 PWs) bands (ev): -39.2673 -39.2673 -39.2561 -39.2561 -18.2711 -18.2711 -18.2374 -18.2374 -17.7952 -17.7952 -17.7553 -17.7553 -17.7314 -17.7314 -17.6928 -17.6928 -0.8879 -0.8879 2.7744 2.7744 6.7824 6.7824 7.4339 7.4339 8.1923 8.1923 9.4991 9.4991 10.0676 10.0676 11.1268 11.1268 11.3302 11.3302 11.6991 11.6991 12.0837 12.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0371 0.4112 ( 3144 PWs) bands (ev): -39.2641 -39.2641 -39.2564 -39.2564 -18.2733 -18.2733 -18.2498 -18.2498 -17.8040 -17.8040 -17.7691 -17.7691 -17.7297 -17.7297 -17.6957 -17.6957 -0.2796 -0.2796 2.7826 2.7826 5.4066 5.4066 7.5094 7.5094 7.8856 7.8856 9.1864 9.1864 9.5545 9.5545 10.7727 10.7727 11.3760 11.3760 12.1705 12.1705 12.3531 12.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0371 0.6168 ( 3156 PWs) bands (ev): -39.2604 -39.2604 -39.2577 -39.2577 -18.2723 -18.2723 -18.2639 -18.2639 -17.8058 -17.8058 -17.7882 -17.7882 -17.7197 -17.7197 -17.7024 -17.7024 0.6920 0.6920 1.8986 1.8986 5.4989 5.4989 6.4968 6.4968 8.1566 8.1566 8.6269 8.6269 9.8751 9.8751 10.3483 10.3483 11.4440 11.4440 11.8233 11.8233 12.8033 12.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2449 0.2056 ( 3149 PWs) bands (ev): -39.2681 -39.2681 -39.2539 -39.2539 -18.2786 -18.2786 -18.2395 -18.2395 -17.8032 -17.8032 -17.7607 -17.7607 -17.7369 -17.7369 -17.6871 -17.6871 -0.7105 -0.7105 3.2462 3.2462 6.2225 6.2225 6.9804 6.9804 7.9077 7.9077 8.7214 8.7214 10.1277 10.1277 10.9473 10.9473 11.6305 11.6305 11.9237 11.9237 12.2367 12.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2449 0.4112 ( 3143 PWs) bands (ev): -39.2645 -39.2645 -39.2546 -39.2546 -18.2780 -18.2780 -18.2507 -18.2507 -17.8067 -17.8067 -17.7689 -17.7689 -17.7403 -17.7403 -17.6986 -17.6986 -0.1413 -0.1413 2.9341 2.9341 5.8908 5.8908 6.7934 6.7934 7.7347 7.7347 8.4559 8.4559 9.5241 9.5241 10.5456 10.5456 11.7470 11.7470 12.5198 12.5198 12.5842 12.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2449 0.6168 ( 3147 PWs) bands (ev): -39.2601 -39.2601 -39.2566 -39.2566 -18.2742 -18.2742 -18.2644 -18.2644 -17.8051 -17.8051 -17.7857 -17.7857 -17.7321 -17.7321 -17.7115 -17.7115 0.7701 0.7701 1.9189 1.9189 6.0787 6.0787 6.7987 6.7987 7.5702 7.5702 8.1005 8.1005 9.5626 9.5626 10.0414 10.0414 11.8923 11.8923 12.2134 12.2134 13.0124 13.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1993 ev ! total energy = -219.59305651 Ry Harris-Foulkes estimate = -219.59305651 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.18400295 Ry hartree contribution = 45.69130421 Ry xc contribution = -48.52802041 Ry ewald contribution = -144.57222881 Ry smearing contrib. (-TS) = -0.00010854 Ry convergence has been achieved in 16 iterations Writing output data file ScGe.save init_run : 13.56s CPU 25.75s WALL ( 1 calls) electrons : 471.84s CPU 477.74s WALL ( 1 calls) Called by init_run: wfcinit : 9.28s CPU 10.05s WALL ( 1 calls) potinit : 0.34s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 419.27s CPU 423.17s WALL ( 17 calls) sum_band : 49.17s CPU 49.94s WALL ( 17 calls) v_of_rho : 0.29s CPU 1.13s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.27s CPU 0.76s WALL ( 17 calls) newd : 2.61s CPU 2.90s WALL ( 17 calls) mix_rho : 0.63s CPU 1.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.64s CPU 1.05s WALL ( 6020 calls) cegterg : 404.79s CPU 408.28s WALL ( 2924 calls) Called by sum_band: sum_band:bec : 3.92s CPU 5.26s WALL ( 2924 calls) addusdens : 0.89s CPU 0.90s WALL ( 17 calls) Called by *egterg: h_psi : 220.12s CPU 227.32s WALL ( 14237 calls) s_psi : 18.25s CPU 18.76s WALL ( 14237 calls) g_psi : 0.35s CPU 0.46s WALL ( 11141 calls) cdiaghg : 109.15s CPU 107.47s WALL ( 13893 calls) cegterg:over : 27.84s CPU 24.37s WALL ( 11141 calls) cegterg:upda : 2.58s CPU 6.07s WALL ( 11141 calls) cegterg:last : 1.07s CPU 2.17s WALL ( 2951 calls) Called by h_psi: h_psi:vloc : 183.68s CPU 189.99s WALL ( 14237 calls) h_psi:vnl : 36.21s CPU 36.77s WALL ( 14237 calls) add_vuspsi : 9.39s CPU 14.22s WALL ( 14237 calls) General routines calbec : 35.13s CPU 29.61s WALL ( 17161 calls) fft : 0.69s CPU 2.19s WALL ( 521 calls) ffts : 0.04s CPU 0.05s WALL ( 136 calls) fftw : 204.38s CPU 208.59s WALL ( 1494584 calls) interpolate : 0.17s CPU 0.20s WALL ( 136 calls) Parallel routines fft_scatter : 126.09s CPU 130.59s WALL ( 1495241 calls) PWSCF : 8m20.66s CPU 9m16.40s WALL This run was terminated on: 7:11:47 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=