Program PWSCF v.5.1.1 starts on 21Jul2015 at 4:57:43 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 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 18 16 5 332 269 49 Max 19 17 6 335 283 54 Sum 897 793 255 16027 13233 2441 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 9.6792 a.u. unit-cell volume = 386.4249 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 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)= 9.679155 celldm(2)= 1.000000 celldm(3)= 0.638867 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.745035 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.745035 0.667025 0.000000 ) a(3) = ( 0.000000 0.000000 0.638867 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.116952 -0.000000 ) b(2) = ( 0.000000 1.499193 -0.000000 ) b(3) = ( 0.000000 0.000000 1.565271 ) 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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) S 6.00 32.06500 S( 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 0.2236101), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.4472202), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.6708303), wk = 0.0058309 k( 5) = ( 0.0000000 0.2141705 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.2141705 0.2236101), wk = 0.0058309 k( 7) = ( 0.0000000 0.2141705 0.4472202), wk = 0.0058309 k( 8) = ( 0.0000000 0.2141705 0.6708303), wk = 0.0058309 k( 9) = ( 0.0000000 0.4283410 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.4283410 0.2236101), wk = 0.0058309 k( 11) = ( 0.0000000 0.4283410 0.4472202), wk = 0.0058309 k( 12) = ( 0.0000000 0.4283410 0.6708303), wk = 0.0058309 k( 13) = ( 0.0000000 0.6425115 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.6425115 0.2236101), wk = 0.0058309 k( 15) = ( 0.0000000 0.6425115 0.4472202), wk = 0.0058309 k( 16) = ( 0.0000000 0.6425115 0.6708303), wk = 0.0058309 k( 17) = ( 0.1428571 0.1595645 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.1595645 0.2236101), wk = 0.0058309 k( 19) = ( 0.1428571 0.1595645 0.4472202), wk = 0.0058309 k( 20) = ( 0.1428571 0.1595645 0.6708303), wk = 0.0058309 k( 21) = ( 0.1428571 0.3737350 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.3737350 0.2236101), wk = 0.0058309 k( 23) = ( 0.1428571 0.3737350 0.4472202), wk = 0.0058309 k( 24) = ( 0.1428571 0.3737350 0.6708303), wk = 0.0058309 k( 25) = ( 0.1428571 0.5879055 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.5879055 0.2236101), wk = 0.0058309 k( 27) = ( 0.1428571 0.5879055 0.4472202), wk = 0.0058309 k( 28) = ( 0.1428571 0.5879055 0.6708303), wk = 0.0058309 k( 29) = ( 0.1428571 0.8020760 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.8020760 0.2236101), wk = 0.0058309 k( 31) = ( 0.1428571 0.8020760 0.4472202), wk = 0.0058309 k( 32) = ( 0.1428571 0.8020760 0.6708303), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4829470 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4829470 0.2236101), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4829470 0.4472202), wk = 0.0058309 k( 36) = ( 0.1428571 -0.4829470 0.6708303), wk = 0.0058309 k( 37) = ( 0.1428571 -0.2687765 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2687765 0.2236101), wk = 0.0058309 k( 39) = ( 0.1428571 -0.2687765 0.4472202), wk = 0.0058309 k( 40) = ( 0.1428571 -0.2687765 0.6708303), wk = 0.0058309 k( 41) = ( 0.1428571 -0.0546060 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0546060 0.2236101), wk = 0.0058309 k( 43) = ( 0.1428571 -0.0546060 0.4472202), wk = 0.0058309 k( 44) = ( 0.1428571 -0.0546060 0.6708303), wk = 0.0058309 k( 45) = ( 0.2857143 0.3191290 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.3191290 0.2236101), wk = 0.0058309 k( 47) = ( 0.2857143 0.3191290 0.4472202), wk = 0.0058309 k( 48) = ( 0.2857143 0.3191290 0.6708303), wk = 0.0058309 k( 49) = ( 0.2857143 0.5332995 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.5332995 0.2236101), wk = 0.0058309 k( 51) = ( 0.2857143 0.5332995 0.4472202), wk = 0.0058309 k( 52) = ( 0.2857143 0.5332995 0.6708303), wk = 0.0058309 k( 53) = ( 0.2857143 0.7474700 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.7474700 0.2236101), wk = 0.0058309 k( 55) = ( 0.2857143 0.7474700 0.4472202), wk = 0.0058309 k( 56) = ( 0.2857143 0.7474700 0.6708303), wk = 0.0058309 k( 57) = ( 0.2857143 0.9616405 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.9616405 0.2236101), wk = 0.0058309 k( 59) = ( 0.2857143 0.9616405 0.4472202), wk = 0.0058309 k( 60) = ( 0.2857143 0.9616405 0.6708303), wk = 0.0058309 k( 61) = ( 0.2857143 -0.3233824 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3233824 0.2236101), wk = 0.0058309 k( 63) = ( 0.2857143 -0.3233824 0.4472202), wk = 0.0058309 k( 64) = ( 0.2857143 -0.3233824 0.6708303), wk = 0.0058309 k( 65) = ( 0.2857143 -0.1092119 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.1092119 0.2236101), wk = 0.0058309 k( 67) = ( 0.2857143 -0.1092119 0.4472202), wk = 0.0058309 k( 68) = ( 0.2857143 -0.1092119 0.6708303), wk = 0.0058309 k( 69) = ( 0.2857143 0.1049586 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.1049586 0.2236101), wk = 0.0058309 k( 71) = ( 0.2857143 0.1049586 0.4472202), wk = 0.0058309 k( 72) = ( 0.2857143 0.1049586 0.6708303), wk = 0.0058309 k( 73) = ( 0.4285714 0.4786936 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.4786936 0.2236101), wk = 0.0058309 k( 75) = ( 0.4285714 0.4786936 0.4472202), wk = 0.0058309 k( 76) = ( 0.4285714 0.4786936 0.6708303), wk = 0.0058309 k( 77) = ( 0.4285714 0.6928641 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.6928641 0.2236101), wk = 0.0058309 k( 79) = ( 0.4285714 0.6928641 0.4472202), wk = 0.0058309 k( 80) = ( 0.4285714 0.6928641 0.6708303), wk = 0.0058309 k( 81) = ( 0.4285714 0.9070346 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.9070346 0.2236101), wk = 0.0058309 k( 83) = ( 0.4285714 0.9070346 0.4472202), wk = 0.0058309 k( 84) = ( 0.4285714 0.9070346 0.6708303), wk = 0.0058309 k( 85) = ( 0.4285714 1.1212050 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.1212050 0.2236101), wk = 0.0058309 k( 87) = ( 0.4285714 1.1212050 0.4472202), wk = 0.0058309 k( 88) = ( 0.4285714 1.1212050 0.6708303), wk = 0.0058309 k( 89) = ( 0.4285714 -0.1638179 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1638179 0.2236101), wk = 0.0058309 k( 91) = ( 0.4285714 -0.1638179 0.4472202), wk = 0.0058309 k( 92) = ( 0.4285714 -0.1638179 0.6708303), wk = 0.0058309 k( 93) = ( 0.4285714 0.0503526 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.0503526 0.2236101), wk = 0.0058309 k( 95) = ( 0.4285714 0.0503526 0.4472202), wk = 0.0058309 k( 96) = ( 0.4285714 0.0503526 0.6708303), wk = 0.0058309 k( 97) = ( 0.4285714 0.2645231 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.2645231 0.2236101), wk = 0.0058309 k( 99) = ( 0.4285714 0.2645231 0.4472202), wk = 0.0058309 k( 100) = ( 0.4285714 0.2645231 0.6708303), wk = 0.0058309 k( 101) = ( 0.0000000 -0.2141705 0.2236101), wk = 0.0058309 k( 102) = ( 0.0000000 -0.2141705 0.4472202), wk = 0.0058309 k( 103) = ( 0.0000000 -0.2141705 0.6708303), wk = 0.0058309 k( 104) = ( 0.0000000 -0.4283410 0.2236101), wk = 0.0058309 k( 105) = ( 0.0000000 -0.4283410 0.4472202), wk = 0.0058309 k( 106) = ( 0.0000000 -0.4283410 0.6708303), wk = 0.0058309 k( 107) = ( 0.0000000 -0.6425115 0.2236101), wk = 0.0058309 k( 108) = ( 0.0000000 -0.6425115 0.4472202), wk = 0.0058309 k( 109) = ( 0.0000000 -0.6425115 0.6708303), wk = 0.0058309 k( 110) = ( -0.1428571 -0.1595645 0.2236101), wk = 0.0058309 k( 111) = ( -0.1428571 -0.1595645 0.4472202), wk = 0.0058309 k( 112) = ( -0.1428571 -0.1595645 0.6708303), wk = 0.0058309 k( 113) = ( -0.1428571 -0.3737350 0.2236101), wk = 0.0058309 k( 114) = ( -0.1428571 -0.3737350 0.4472202), wk = 0.0058309 k( 115) = ( -0.1428571 -0.3737350 0.6708303), wk = 0.0058309 k( 116) = ( -0.1428571 -0.5879055 0.2236101), wk = 0.0058309 k( 117) = ( -0.1428571 -0.5879055 0.4472202), wk = 0.0058309 k( 118) = ( -0.1428571 -0.5879055 0.6708303), wk = 0.0058309 k( 119) = ( -0.1428571 -0.8020760 0.2236101), wk = 0.0058309 k( 120) = ( -0.1428571 -0.8020760 0.4472202), wk = 0.0058309 k( 121) = ( -0.1428571 -0.8020760 0.6708303), wk = 0.0058309 k( 122) = ( -0.1428571 0.4829470 0.2236101), wk = 0.0058309 k( 123) = ( -0.1428571 0.4829470 0.4472202), wk = 0.0058309 k( 124) = ( -0.1428571 0.4829470 0.6708303), wk = 0.0058309 k( 125) = ( -0.1428571 0.2687765 0.2236101), wk = 0.0058309 k( 126) = ( -0.1428571 0.2687765 0.4472202), wk = 0.0058309 k( 127) = ( -0.1428571 0.2687765 0.6708303), wk = 0.0058309 k( 128) = ( -0.1428571 0.0546060 0.2236101), wk = 0.0058309 k( 129) = ( -0.1428571 0.0546060 0.4472202), wk = 0.0058309 k( 130) = ( -0.1428571 0.0546060 0.6708303), wk = 0.0058309 k( 131) = ( -0.2857143 -0.3191290 0.2236101), wk = 0.0058309 k( 132) = ( -0.2857143 -0.3191290 0.4472202), wk = 0.0058309 k( 133) = ( -0.2857143 -0.3191290 0.6708303), wk = 0.0058309 k( 134) = ( -0.2857143 -0.5332995 0.2236101), wk = 0.0058309 k( 135) = ( -0.2857143 -0.5332995 0.4472202), wk = 0.0058309 k( 136) = ( -0.2857143 -0.5332995 0.6708303), wk = 0.0058309 k( 137) = ( -0.2857143 -0.7474700 0.2236101), wk = 0.0058309 k( 138) = ( -0.2857143 -0.7474700 0.4472202), wk = 0.0058309 k( 139) = ( -0.2857143 -0.7474700 0.6708303), wk = 0.0058309 k( 140) = ( -0.2857143 -0.9616405 0.2236101), wk = 0.0058309 k( 141) = ( -0.2857143 -0.9616405 0.4472202), wk = 0.0058309 k( 142) = ( -0.2857143 -0.9616405 0.6708303), wk = 0.0058309 k( 143) = ( -0.2857143 0.3233824 0.2236101), wk = 0.0058309 k( 144) = ( -0.2857143 0.3233824 0.4472202), wk = 0.0058309 k( 145) = ( -0.2857143 0.3233824 0.6708303), wk = 0.0058309 k( 146) = ( -0.2857143 0.1092119 0.2236101), wk = 0.0058309 k( 147) = ( -0.2857143 0.1092119 0.4472202), wk = 0.0058309 k( 148) = ( -0.2857143 0.1092119 0.6708303), wk = 0.0058309 k( 149) = ( -0.2857143 -0.1049586 0.2236101), wk = 0.0058309 k( 150) = ( -0.2857143 -0.1049586 0.4472202), wk = 0.0058309 k( 151) = ( -0.2857143 -0.1049586 0.6708303), wk = 0.0058309 k( 152) = ( -0.4285714 -0.4786936 0.2236101), wk = 0.0058309 k( 153) = ( -0.4285714 -0.4786936 0.4472202), wk = 0.0058309 k( 154) = ( -0.4285714 -0.4786936 0.6708303), wk = 0.0058309 k( 155) = ( -0.4285714 -0.6928641 0.2236101), wk = 0.0058309 k( 156) = ( -0.4285714 -0.6928641 0.4472202), wk = 0.0058309 k( 157) = ( -0.4285714 -0.6928641 0.6708303), wk = 0.0058309 k( 158) = ( -0.4285714 -0.9070346 0.2236101), wk = 0.0058309 k( 159) = ( -0.4285714 -0.9070346 0.4472202), wk = 0.0058309 k( 160) = ( -0.4285714 -0.9070346 0.6708303), wk = 0.0058309 k( 161) = ( -0.4285714 -1.1212050 0.2236101), wk = 0.0058309 k( 162) = ( -0.4285714 -1.1212050 0.4472202), wk = 0.0058309 k( 163) = ( -0.4285714 -1.1212050 0.6708303), wk = 0.0058309 k( 164) = ( -0.4285714 0.1638179 0.2236101), wk = 0.0058309 k( 165) = ( -0.4285714 0.1638179 0.4472202), wk = 0.0058309 k( 166) = ( -0.4285714 0.1638179 0.6708303), wk = 0.0058309 k( 167) = ( -0.4285714 -0.0503526 0.2236101), wk = 0.0058309 k( 168) = ( -0.4285714 -0.0503526 0.4472202), wk = 0.0058309 k( 169) = ( -0.4285714 -0.0503526 0.6708303), wk = 0.0058309 k( 170) = ( -0.4285714 -0.2645231 0.2236101), wk = 0.0058309 k( 171) = ( -0.4285714 -0.2645231 0.4472202), wk = 0.0058309 k( 172) = ( -0.4285714 -0.2645231 0.6708303), 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: 16027 G-vectors FFT dimensions: ( 45, 45, 27) Smooth grid: 13233 G-vectors FFT dimensions: ( 40, 40, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 82, 28) NL pseudopotentials 0.06 Mb ( 41, 96) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 332) G-vector shells 0.00 Mb ( 165) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 82, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.08 Mb ( 96, 2, 28) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 19.99853, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 40.5 secs per-process dynamical memory: 32.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 2.2 total cpu time spent up to now is 69.4 secs total energy = -65.36186284 Ry Harris-Foulkes estimate = -65.38660756 Ry estimated scf accuracy < 0.07312208 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 1.2 total cpu time spent up to now is 79.6 secs total energy = -65.36355742 Ry Harris-Foulkes estimate = -65.36756267 Ry estimated scf accuracy < 0.01376951 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-05, avg # of iterations = 3.1 total cpu time spent up to now is 92.7 secs total energy = -65.36557408 Ry Harris-Foulkes estimate = -65.36576921 Ry estimated scf accuracy < 0.00214185 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 2.4 total cpu time spent up to now is 104.8 secs total energy = -65.36568671 Ry Harris-Foulkes estimate = -65.36590759 Ry estimated scf accuracy < 0.00041844 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 2.6 total cpu time spent up to now is 119.4 secs total energy = -65.36580989 Ry Harris-Foulkes estimate = -65.36584815 Ry estimated scf accuracy < 0.00012435 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 129.0 secs total energy = -65.36580535 Ry Harris-Foulkes estimate = -65.36581772 Ry estimated scf accuracy < 0.00002417 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 141.9 secs total energy = -65.36581141 Ry Harris-Foulkes estimate = -65.36581155 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.7 total cpu time spent up to now is 155.7 secs total energy = -65.36581147 Ry Harris-Foulkes estimate = -65.36581172 Ry estimated scf accuracy < 0.00000062 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 167.3 secs total energy = -65.36581152 Ry Harris-Foulkes estimate = -65.36581154 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.1 total cpu time spent up to now is 179.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1657 PWs) bands (ev): -6.1759 -6.1759 -2.2717 -2.2717 2.4601 2.4601 4.5876 4.5876 5.7897 5.7897 6.2305 6.2305 6.3317 6.3317 6.7135 6.7135 9.6429 9.6429 11.2951 11.2951 13.9440 13.9440 16.0866 16.0866 16.7845 16.7845 16.8893 16.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2236 ( 1655 PWs) bands (ev): -5.9298 -5.9298 -2.1593 -2.1593 2.7084 2.7084 3.5263 3.5263 5.9117 5.9117 6.0357 6.0357 6.5747 6.5747 6.8989 6.8989 9.0909 9.0909 11.1350 11.1350 14.6469 14.6469 15.4514 15.4514 15.8638 15.8638 16.2728 16.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4472 ( 1648 PWs) bands (ev): -5.2074 -5.2074 -2.0764 -2.0764 1.9797 1.9797 3.4056 3.4056 4.6672 4.6672 6.7326 6.7326 6.9672 6.9672 7.2601 7.2601 9.0453 9.0453 10.2823 10.2823 13.1680 13.1680 13.3966 13.3966 14.0804 14.0804 14.1213 14.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6708 ( 1636 PWs) bands (ev): -4.0779 -4.0779 -2.7893 -2.7893 1.7691 1.7691 2.8868 2.8868 4.7076 4.7076 6.0718 6.0718 7.6916 7.6916 8.0063 8.0063 9.9604 9.9604 10.4568 10.4568 11.5618 11.5618 11.6544 11.6544 12.0098 12.0098 12.0940 12.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4864 0.4864 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2142-0.0000 ( 1653 PWs) bands (ev): -5.9502 -5.9502 -2.2948 -2.2948 2.3617 2.3617 3.4432 3.4432 3.9762 3.9762 6.9289 6.9289 7.2045 7.2045 8.9531 8.9531 9.6917 9.6917 11.1659 11.1659 14.4258 14.4258 15.1165 15.1165 15.8716 15.8716 17.1334 17.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2142 0.2236 ( 1654 PWs) bands (ev): -5.7064 -5.7064 -2.1779 -2.1779 2.4446 2.4446 3.5124 3.5124 4.0748 4.0748 5.3366 5.3366 7.6859 7.6859 8.4717 8.4717 9.8886 9.8886 11.2609 11.2609 13.6854 13.6854 14.3501 14.3501 15.5187 15.5187 16.0651 16.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2142 0.4472 ( 1648 PWs) bands (ev): -4.9927 -4.9927 -2.0579 -2.0579 1.9798 1.9798 3.5307 3.5307 4.3273 4.3273 5.1007 5.1007 6.3737 6.3737 8.3459 8.3459 9.8041 9.8041 10.5354 10.5354 12.0941 12.0941 12.4535 12.4535 15.7487 15.7487 15.9330 15.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2142 0.6708 ( 1643 PWs) bands (ev): -3.8869 -3.8869 -2.6642 -2.6642 1.8140 1.8140 2.8015 2.8015 4.9852 4.9852 5.6350 5.6350 6.6410 6.6410 7.4280 7.4280 8.5324 8.5324 9.0606 9.0606 12.3231 12.3231 12.8240 12.8240 14.1721 14.1721 14.5893 14.5893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4283-0.0000 ( 1657 PWs) bands (ev): -5.2907 -5.2907 -2.4129 -2.4129 0.6850 0.6850 2.3377 2.3377 4.2392 4.2392 7.5751 7.5751 8.5674 8.5674 9.7630 9.7630 10.5429 10.5429 11.0889 11.0889 13.8682 13.8682 14.1001 14.1001 15.4058 15.4059 15.6413 15.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4283 0.2236 ( 1655 PWs) bands (ev): -5.0553 -5.0553 -2.2867 -2.2867 0.9169 0.9169 2.5284 2.5284 4.4376 4.4376 5.7027 5.7027 7.9986 7.9986 9.4103 9.4103 10.3938 10.3938 11.2378 11.2378 12.8098 12.8098 14.0335 14.0335 14.7871 14.7871 16.5091 16.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4283 0.4472 ( 1654 PWs) bands (ev): -4.3740 -4.3740 -2.0767 -2.0767 1.5285 1.5285 2.7364 2.7364 4.0208 4.0208 5.1720 5.1720 6.0168 6.0168 8.1044 8.1044 8.8011 8.8011 9.8802 9.8802 13.4661 13.4661 14.0931 14.0931 15.1386 15.1386 16.7692 16.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4283 0.6708 ( 1645 PWs) bands (ev): -3.3576 -3.3576 -2.3729 -2.3729 2.0269 2.0269 2.4301 2.4301 4.2752 4.2752 5.0708 5.0708 5.6700 5.6700 6.4311 6.4311 7.5994 7.5994 8.3242 8.3242 14.2094 14.2094 14.8426 14.8426 15.1781 15.1781 16.4807 16.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6425-0.0000 ( 1659 PWs) bands (ev): -4.3022 -4.3022 -2.9648 -2.9648 -0.4345 -0.4345 1.4190 1.4190 5.8583 5.8583 7.7448 7.7448 8.4866 8.4866 9.5636 9.5636 10.8758 10.8758 11.9632 11.9632 12.5126 12.5126 13.4867 13.4867 14.5935 14.5935 14.7473 14.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6425 0.2236 ( 1657 PWs) bands (ev): -4.0875 -4.0875 -2.8013 -2.8013 -0.1815 -0.1815 1.6726 1.6726 5.8326 5.8326 6.8152 6.8152 7.3778 7.3778 8.7413 8.7413 9.6020 9.6020 10.5126 10.5126 13.8308 13.8308 13.9529 13.9529 15.4606 15.4606 16.1511 16.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6425 0.4472 ( 1655 PWs) bands (ev): -3.4865 -3.4865 -2.4127 -2.4127 0.5511 0.5511 2.4002 2.4002 4.2700 4.2700 5.4183 5.4183 6.5928 6.5928 6.9345 6.9345 8.2481 8.2481 9.2078 9.2078 13.3995 13.3995 15.1083 15.1083 15.9589 15.9589 17.7999 17.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6425 0.6708 ( 1653 PWs) bands (ev): -2.6913 -2.6913 -2.2125 -2.2125 1.6147 1.6147 2.6432 2.6432 3.6216 3.6216 4.3036 4.3036 4.7651 4.7651 5.5830 5.5830 8.2896 8.2896 8.9565 8.9565 13.0793 13.0793 13.7957 13.7957 16.9908 16.9908 17.9128 17.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1596-0.0000 ( 1653 PWs) bands (ev): -5.9502 -5.9502 -2.2948 -2.2948 2.3617 2.3617 3.4432 3.4432 3.9762 3.9762 6.9289 6.9289 7.2045 7.2045 8.9531 8.9531 9.6917 9.6917 11.1659 11.1659 14.4258 14.4258 15.1165 15.1165 15.8716 15.8716 17.1334 17.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1596 0.2236 ( 1654 PWs) bands (ev): -5.7064 -5.7064 -2.1779 -2.1779 2.4446 2.4446 3.5124 3.5124 4.0748 4.0748 5.3366 5.3366 7.6859 7.6859 8.4717 8.4717 9.8886 9.8886 11.2609 11.2609 13.6854 13.6854 14.3501 14.3501 15.5187 15.5187 16.0651 16.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1596 0.4472 ( 1648 PWs) bands (ev): -4.9927 -4.9927 -2.0579 -2.0579 1.9798 1.9798 3.5307 3.5307 4.3273 4.3273 5.1007 5.1007 6.3737 6.3737 8.3459 8.3459 9.8041 9.8041 10.5354 10.5354 12.0941 12.0941 12.4535 12.4535 15.7487 15.7487 15.9330 15.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1596 0.6708 ( 1643 PWs) bands (ev): -3.8869 -3.8869 -2.6642 -2.6642 1.8140 1.8140 2.8015 2.8015 4.9852 4.9852 5.6350 5.6350 6.6410 6.6410 7.4280 7.4280 8.5324 8.5324 9.0606 9.0606 12.3231 12.3231 12.8240 12.8240 14.1721 14.1721 14.5893 14.5893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737-0.0000 ( 1649 PWs) bands (ev): -5.3955 -5.3955 -2.1852 -2.1852 1.3963 1.3963 1.7872 1.7872 3.4560 3.4560 7.4825 7.4825 8.7421 8.7421 9.9088 9.9088 11.0441 11.0441 11.1747 11.1747 13.6113 13.6113 14.2934 14.2934 15.2353 15.2353 16.0110 16.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737 0.2236 ( 1664 PWs) bands (ev): -5.1585 -5.1585 -2.0805 -2.0805 1.6263 1.6263 2.0181 2.0181 3.6911 3.6911 5.5471 5.5471 8.4464 8.4464 9.3715 9.3715 10.6507 10.6507 11.4554 11.4554 12.5848 12.5848 13.9168 13.9168 14.6782 14.6782 16.7921 16.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3737 0.4472 ( 1644 PWs) bands (ev): -4.4706 -4.4706 -1.9519 -1.9519 2.2343 2.2343 2.5238 2.5238 3.7673 3.7673 4.3580 4.3580 6.4184 6.4184 8.4097 8.4097 8.7227 8.7227 9.2741 9.2741 13.7942 13.7942 13.9289 13.9289 16.0788 16.0788 16.3096 16.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3737 0.6708 ( 1653 PWs) bands (ev): -3.4340 -3.4340 -2.3805 -2.3805 2.4438 2.4438 2.6798 2.6798 4.2496 4.2496 5.0956 5.0956 5.4188 5.4188 6.5630 6.5630 7.0502 7.0502 7.5973 7.5973 14.6552 14.6552 14.9172 14.9172 16.0406 16.0406 16.9266 16.9266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5879-0.0000 ( 1661 PWs) bands (ev): -4.4755 -4.4755 -2.7260 -2.7260 -0.2782 -0.2782 1.4832 1.4832 4.5902 4.5902 8.3439 8.3439 9.0791 9.0791 9.7268 9.7268 10.9094 10.9094 11.5537 11.5537 12.6890 12.6890 14.2252 14.2252 14.3765 14.3765 14.6172 14.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6321 0.6321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5879 0.2236 ( 1658 PWs) bands (ev): -4.2560 -4.2560 -2.5787 -2.5787 -0.0208 -0.0208 1.7418 1.7418 4.7620 4.7620 6.4944 6.4944 8.0845 8.0845 9.0291 9.0291 10.2775 10.2775 10.5354 10.5354 13.0973 13.0973 13.5685 13.5685 15.8854 15.8854 16.4951 16.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5879 0.4472 ( 1660 PWs) bands (ev): -3.6364 -3.6364 -2.2518 -2.2518 0.7287 0.7287 2.4990 2.4990 4.1918 4.1918 5.0588 5.0588 6.3061 6.3061 7.0275 7.0275 8.2396 8.2396 9.4398 9.4398 13.1780 13.1780 15.7029 15.7029 16.0072 16.0072 17.8649 17.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5879 0.6708 ( 1656 PWs) bands (ev): -2.7881 -2.7881 -2.1835 -2.1835 1.8317 1.8317 2.8142 2.8142 3.6234 3.6234 4.1718 4.1718 5.0252 5.0252 5.6991 5.6991 7.3138 7.3138 8.3737 8.3737 13.9311 13.9311 15.0235 15.0235 16.6235 16.6235 17.5911 17.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8021-0.0000 ( 1657 PWs) bands (ev): -3.9920 -3.9920 -3.2797 -3.2797 -0.9386 -0.9386 2.0143 2.0143 6.3275 6.3275 7.5413 7.5413 8.7337 8.7337 9.3188 9.3188 10.5089 10.5089 12.1790 12.1790 12.2884 12.2884 12.9620 12.9620 14.4228 14.4228 15.0551 15.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8021 0.2236 ( 1647 PWs) bands (ev): -3.7871 -3.7871 -3.1014 -3.1014 -0.6686 -0.6686 2.2311 2.2311 6.1114 6.1114 6.9562 6.9562 7.6335 7.6335 8.2708 8.2708 9.2363 9.2363 10.7142 10.7142 13.2033 13.2033 14.3974 14.3974 15.0474 15.0474 16.1999 16.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8021 0.4472 ( 1652 PWs) bands (ev): -3.2247 -3.2247 -2.6494 -2.6494 0.1320 0.1320 2.7393 2.7393 4.4932 4.4932 5.3703 5.3703 6.0275 6.0275 7.5931 7.5931 8.4350 8.4350 9.2899 9.2899 12.7993 12.7993 15.3541 15.3541 16.0323 16.0323 17.5659 17.5659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8021 0.6708 ( 1663 PWs) bands (ev): -2.5365 -2.5365 -2.2761 -2.2761 1.3947 1.3947 2.5849 2.5849 3.2455 3.2455 3.8609 3.8609 5.1200 5.1200 6.5127 6.5127 8.6019 8.6019 9.0173 9.0173 12.8670 12.8670 13.7376 13.7376 16.4779 16.4779 17.4126 17.4126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4829 0.0000 ( 1657 PWs) bands (ev): -4.9876 -4.9876 -2.9756 -2.9756 0.0030 0.0030 3.0974 3.0974 5.8252 5.8252 7.8287 7.8287 7.8975 7.8975 9.3803 9.3803 9.9320 9.9320 10.9569 10.9569 13.3201 13.3201 13.9726 13.9726 14.8298 14.8298 15.9957 15.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4829 0.2236 ( 1651 PWs) bands (ev): -4.7576 -4.7576 -2.8082 -2.8082 0.2243 0.2243 3.2090 3.2090 5.5791 5.5791 6.4468 6.4468 7.2523 7.2523 8.9786 8.9786 10.0118 10.0118 10.8331 10.8331 13.0002 13.0002 14.2458 14.2458 14.6756 14.6756 15.8695 15.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4829 0.4472 ( 1654 PWs) bands (ev): -4.0979 -4.0979 -2.4299 -2.4299 0.7974 0.7974 2.9018 2.9018 4.4277 4.4277 5.4884 5.4884 6.6669 6.6669 7.8022 7.8022 9.0125 9.0125 10.2598 10.2598 13.1144 13.1144 14.0333 14.0333 14.5720 14.5720 16.3135 16.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4829 0.6708 ( 1655 PWs) bands (ev): -3.1494 -3.1494 -2.3854 -2.3854 1.3420 1.3420 2.0442 2.0442 3.8853 3.8853 4.8542 4.8542 6.3328 6.3328 7.3363 7.3363 8.5530 8.5530 9.2856 9.2856 13.2866 13.2866 13.7658 13.7658 14.8254 14.8254 16.0505 16.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2688 0.0000 ( 1650 PWs) bands (ev): -5.7351 -5.7351 -2.8907 -2.8907 1.8384 1.8384 4.3234 4.3234 4.9168 4.9168 7.0238 7.0238 7.1387 7.1387 9.1911 9.1911 9.3366 9.3366 10.6213 10.6213 14.2822 14.2822 14.4996 14.4996 15.2703 15.2703 16.4372 16.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2688 0.2236 ( 1645 PWs) bands (ev): -5.4941 -5.4941 -2.7262 -2.7262 1.8467 1.8467 4.2523 4.2523 4.9947 4.9947 5.6727 5.6727 7.0741 7.0741 8.6953 8.6953 9.8295 9.8295 11.1897 11.1897 13.1936 13.1936 14.6376 14.6376 15.1852 15.1852 15.8618 15.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2688 0.4472 ( 1648 PWs) bands (ev): -4.7915 -4.7915 -2.3981 -2.3981 1.4085 1.4085 3.4197 3.4197 5.0538 5.0538 5.5780 5.5780 6.3443 6.3443 8.8781 8.8781 9.6102 9.6102 10.3929 10.3929 12.5017 12.5017 13.0548 13.0548 14.9687 14.9687 15.7277 15.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2688 0.6708 ( 1652 PWs) bands (ev): -3.7215 -3.7215 -2.6446 -2.6446 1.1256 1.1256 2.1326 2.1326 5.4036 5.4036 6.3271 6.3271 6.7296 6.7296 7.9952 7.9952 8.7416 8.7416 9.6882 9.6882 12.0951 12.0951 13.1380 13.1380 13.9629 13.9629 14.7366 14.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0546 0.0000 ( 1650 PWs) bands (ev): -6.0662 -6.0662 -2.6413 -2.6413 2.6471 2.6471 4.8659 4.8659 5.4147 5.4147 6.5019 6.5019 6.7933 6.7933 6.8412 6.8412 9.4343 9.4343 11.0975 11.0975 13.7282 13.7282 15.7961 15.7961 16.5095 16.5095 16.6690 16.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0546 0.2236 ( 1650 PWs) bands (ev): -5.8213 -5.8213 -2.4955 -2.4955 2.5329 2.5329 4.2676 4.2676 5.6574 5.6574 5.6813 5.6813 7.0487 7.0487 7.3053 7.3053 8.8472 8.8472 11.2034 11.2034 14.4753 14.4753 15.3165 15.3165 15.5737 15.5737 16.3877 16.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0546 0.4472 ( 1642 PWs) bands (ev): -5.1039 -5.1039 -2.2688 -2.2688 1.5638 1.5638 3.9721 3.9721 4.5616 4.5616 6.3988 6.3988 7.4269 7.4269 7.6662 7.6662 8.7775 8.7775 10.7417 10.7417 12.9688 12.9688 13.0787 13.0787 14.4008 14.4008 14.5718 14.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0546 0.6708 ( 1636 PWs) bands (ev): -3.9906 -3.9906 -2.7709 -2.7709 1.2948 1.2948 2.4296 2.4296 5.4104 5.4104 6.6976 6.6976 7.4637 7.4637 8.1508 8.1508 9.5166 9.5166 10.7398 10.7398 11.5393 11.5393 11.6557 11.6557 12.3227 12.3227 12.7366 12.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8320 0.8320 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3191-0.0000 ( 1657 PWs) bands (ev): -5.2907 -5.2907 -2.4129 -2.4129 0.6850 0.6850 2.3377 2.3377 4.2392 4.2392 7.5751 7.5751 8.5674 8.5674 9.7630 9.7630 10.5429 10.5429 11.0889 11.0889 13.8682 13.8682 14.1001 14.1001 15.4058 15.4058 15.6413 15.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3191 0.2236 ( 1655 PWs) bands (ev): -5.0553 -5.0553 -2.2867 -2.2867 0.9169 0.9169 2.5284 2.5284 4.4376 4.4376 5.7027 5.7027 7.9986 7.9986 9.4103 9.4103 10.3938 10.3938 11.2378 11.2378 12.8098 12.8098 14.0335 14.0335 14.7871 14.7871 16.5091 16.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3191 0.4472 ( 1654 PWs) bands (ev): -4.3740 -4.3740 -2.0767 -2.0767 1.5285 1.5285 2.7364 2.7364 4.0208 4.0208 5.1720 5.1720 6.0168 6.0168 8.1044 8.1044 8.8011 8.8011 9.8802 9.8802 13.4661 13.4661 14.0931 14.0931 15.1386 15.1386 16.7692 16.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3191 0.6708 ( 1645 PWs) bands (ev): -3.3576 -3.3576 -2.3729 -2.3729 2.0269 2.0269 2.4301 2.4301 4.2752 4.2752 5.0708 5.0708 5.6700 5.6700 6.4311 6.4311 7.5994 7.5994 8.3242 8.3242 14.2094 14.2094 14.8426 14.8426 15.1781 15.1781 16.4807 16.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5333-0.0000 ( 1661 PWs) bands (ev): -4.4755 -4.4755 -2.7260 -2.7260 -0.2782 -0.2782 1.4832 1.4832 4.5902 4.5902 8.3439 8.3439 9.0791 9.0791 9.7268 9.7268 10.9094 10.9094 11.5537 11.5537 12.6890 12.6890 14.2252 14.2252 14.3765 14.3765 14.6172 14.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6321 0.6321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5333 0.2236 ( 1658 PWs) bands (ev): -4.2560 -4.2560 -2.5787 -2.5787 -0.0208 -0.0208 1.7418 1.7418 4.7620 4.7620 6.4944 6.4944 8.0845 8.0845 9.0291 9.0291 10.2775 10.2775 10.5354 10.5354 13.0973 13.0973 13.5685 13.5685 15.8854 15.8854 16.4951 16.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5333 0.4472 ( 1660 PWs) bands (ev): -3.6364 -3.6364 -2.2518 -2.2518 0.7287 0.7287 2.4990 2.4990 4.1918 4.1918 5.0588 5.0588 6.3061 6.3061 7.0275 7.0275 8.2396 8.2396 9.4398 9.4398 13.1780 13.1780 15.7029 15.7029 16.0072 16.0072 17.8649 17.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5333 0.6708 ( 1656 PWs) bands (ev): -2.7881 -2.7881 -2.1835 -2.1835 1.8317 1.8317 2.8142 2.8142 3.6234 3.6234 4.1718 4.1718 5.0252 5.0252 5.6991 5.6991 7.3138 7.3138 8.3737 8.3737 13.9311 13.9311 15.0235 15.0235 16.6235 16.6235 17.5911 17.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7475-0.0000 ( 1639 PWs) bands (ev): -3.6449 -3.6449 -3.6036 -3.6036 -1.1898 -1.1898 2.4637 2.4637 5.6312 5.6312 8.8627 8.8627 8.9816 8.9816 9.0845 9.0845 9.6688 9.6688 12.0311 12.0311 12.7274 12.7274 13.0628 13.0628 13.2425 13.2425 15.2611 15.2611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7475 0.2236 ( 1642 PWs) bands (ev): -3.4530 -3.4530 -3.4128 -3.4128 -0.9114 -0.9114 2.6567 2.6567 5.5871 5.5871 7.4429 7.4429 7.5081 7.5081 8.2267 8.2267 9.8797 9.8797 10.4183 10.4183 12.4118 12.4118 14.7914 14.7914 14.9928 14.9928 15.8089 15.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7475 0.4472 ( 1652 PWs) bands (ev): -2.9418 -2.9418 -2.9066 -2.9066 -0.0784 -0.0784 3.0227 3.0227 4.4396 4.4396 5.6242 5.6242 5.7426 5.7426 7.0678 7.0678 9.3780 9.3780 9.4494 9.4494 11.9335 11.9335 16.0585 16.0585 16.3360 16.3360 16.6872 16.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7475 0.6708 ( 1658 PWs) bands (ev): -2.3931 -2.3931 -2.3759 -2.3759 1.2917 1.2917 2.7090 2.7090 3.0979 3.0979 3.3916 3.3916 5.6766 5.6766 7.0574 7.0574 8.1495 8.1495 8.9104 8.9104 13.0579 13.0579 14.5725 14.5725 15.8621 15.8621 16.5478 16.5478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9616-0.0000 ( 1648 PWs) bands (ev): -4.5585 -4.5585 -3.6002 -3.6002 -0.3372 -0.3372 3.8324 3.8324 6.8430 6.8430 7.7397 7.7397 8.2213 8.2213 8.9094 8.9094 9.1722 9.1722 11.2711 11.2711 12.4097 12.4097 13.0161 13.0161 14.5441 14.5441 16.0017 16.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9616 0.2236 ( 1643 PWs) bands (ev): -4.3390 -4.3390 -3.4000 -3.4000 -0.1234 -0.1234 3.8732 3.8732 5.7519 5.7519 6.9695 6.9695 8.0510 8.0510 8.2073 8.2073 9.6420 9.6420 10.4665 10.4665 12.2961 12.2961 14.1537 14.1537 14.6536 14.6536 15.9992 15.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9616 0.4472 ( 1653 PWs) bands (ev): -3.7208 -3.7208 -2.8828 -2.8828 0.4205 0.4205 3.2128 3.2128 4.0962 4.0962 5.7470 5.7470 7.3249 7.3249 8.4862 8.4862 8.8806 8.8806 10.2851 10.2851 11.8866 11.8866 14.0799 14.0799 15.1893 15.1893 16.2610 16.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9616 0.6708 ( 1663 PWs) bands (ev): -2.8960 -2.8960 -2.4761 -2.4761 0.9225 0.9225 1.7932 1.7932 3.5314 3.5314 4.6873 4.6873 7.1330 7.1330 8.3458 8.3458 9.2565 9.2565 9.5437 9.5437 12.2026 12.2026 13.5304 13.5304 15.1306 15.1306 16.0716 16.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3234 0.0000 ( 1648 PWs) bands (ev): -5.3333 -5.3333 -3.6810 -3.6810 1.5204 1.5204 5.1088 5.1088 6.1220 6.1220 7.1302 7.1302 7.4891 7.4891 8.7691 8.7691 9.4908 9.4908 9.9785 9.9785 12.3986 12.3986 14.5842 14.5842 14.8680 14.8680 15.8240 15.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3234 0.2236 ( 1648 PWs) bands (ev): -5.0988 -5.0988 -3.4773 -3.4773 1.5357 1.5357 4.6193 4.6193 5.6934 5.6934 6.7255 6.7255 6.9751 6.9751 8.5516 8.5516 9.7330 9.7330 10.9532 10.9532 12.6742 12.6742 13.1885 13.1885 15.3329 15.3329 15.8075 15.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3234 0.4472 ( 1644 PWs) bands (ev): -4.4222 -4.4222 -2.9614 -2.9614 1.1439 1.1439 3.1329 3.1329 4.7048 4.7048 6.9069 6.9069 7.2349 7.2349 9.0052 9.0052 9.5802 9.5802 10.3299 10.3299 12.5152 12.5152 13.5506 13.5506 13.9027 13.9027 14.7099 14.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3234 0.6708 ( 1653 PWs) bands (ev): -3.4372 -3.4372 -2.6932 -2.6932 0.5803 0.5803 1.4406 1.4406 5.2430 5.2430 6.5707 6.5707 7.9378 7.9378 8.8423 8.8423 9.3184 9.3184 10.1996 10.1996 12.0806 12.0806 12.6590 12.6590 13.7160 13.7160 14.6295 14.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1092 0.0000 ( 1650 PWs) bands (ev): -5.7474 -5.7474 -3.4303 -3.4303 2.8149 2.8149 5.0204 5.0204 5.7306 5.7306 7.0955 7.0955 7.3211 7.3211 7.4984 7.4984 8.9196 8.9196 10.4979 10.4979 13.5726 13.5726 13.7993 13.7993 16.1112 16.1113 16.1773 16.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1092 0.2236 ( 1640 PWs) bands (ev): -5.5068 -5.5068 -3.2380 -3.2380 2.4439 2.4439 5.2771 5.2771 5.3840 5.3840 5.7116 5.7116 7.6962 7.6962 7.7622 7.7622 8.8320 8.8320 10.9642 10.9642 13.8755 13.8755 14.2540 14.2540 15.2093 15.2093 15.5547 15.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1092 0.4472 ( 1644 PWs) bands (ev): -4.8062 -4.8062 -2.7853 -2.7853 1.2613 1.2613 3.4430 3.4430 5.8754 5.8754 6.0349 6.0349 7.8970 7.8970 8.1893 8.1893 9.0515 9.0515 11.3027 11.3027 12.3796 12.3796 12.9892 12.9892 14.4691 14.4691 14.9832 14.9832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1092 0.6708 ( 1646 PWs) bands (ev): -3.7484 -3.7484 -2.7694 -2.7694 0.6075 0.6075 1.6174 1.6174 6.7675 6.7675 7.1789 7.1789 7.9050 7.9050 8.2377 8.2377 9.2003 9.2003 10.4656 10.4656 11.9162 11.9162 12.3383 12.3383 12.9338 12.9338 13.6588 13.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.0000 ( 1650 PWs) bands (ev): -5.7351 -5.7351 -2.8907 -2.8907 1.8384 1.8384 4.3234 4.3234 4.9168 4.9168 7.0238 7.0238 7.1387 7.1387 9.1911 9.1911 9.3366 9.3366 10.6213 10.6213 14.2822 14.2822 14.4996 14.4996 15.2703 15.2703 16.4372 16.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1050 0.2236 ( 1645 PWs) bands (ev): -5.4941 -5.4941 -2.7262 -2.7262 1.8467 1.8467 4.2523 4.2523 4.9947 4.9947 5.6727 5.6727 7.0741 7.0741 8.6953 8.6953 9.8295 9.8295 11.1897 11.1897 13.1936 13.1936 14.6376 14.6376 15.1852 15.1852 15.8618 15.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.4472 ( 1648 PWs) bands (ev): -4.7915 -4.7915 -2.3981 -2.3981 1.4085 1.4085 3.4197 3.4197 5.0538 5.0538 5.5780 5.5780 6.3443 6.3443 8.8781 8.8781 9.6102 9.6102 10.3929 10.3929 12.5017 12.5017 13.0548 13.0548 14.9687 14.9687 15.7277 15.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1050 0.6708 ( 1652 PWs) bands (ev): -3.7215 -3.7215 -2.6446 -2.6446 1.1256 1.1256 2.1326 2.1326 5.4036 5.4036 6.3271 6.3271 6.7296 6.7296 7.9952 7.9952 8.7416 8.7416 9.6882 9.6882 12.0951 12.0951 13.1380 13.1380 13.9629 13.9629 14.7366 14.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4787-0.0000 ( 1659 PWs) bands (ev): -4.3022 -4.3022 -2.9648 -2.9648 -0.4345 -0.4345 1.4190 1.4190 5.8583 5.8583 7.7448 7.7448 8.4866 8.4866 9.5636 9.5636 10.8758 10.8758 11.9632 11.9632 12.5126 12.5126 13.4867 13.4867 14.5935 14.5935 14.7473 14.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4787 0.2236 ( 1657 PWs) bands (ev): -4.0875 -4.0875 -2.8013 -2.8013 -0.1815 -0.1815 1.6726 1.6726 5.8326 5.8326 6.8152 6.8152 7.3778 7.3778 8.7413 8.7413 9.6020 9.6020 10.5126 10.5126 13.8308 13.8308 13.9529 13.9529 15.4606 15.4606 16.1511 16.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4787 0.4472 ( 1655 PWs) bands (ev): -3.4865 -3.4865 -2.4127 -2.4127 0.5511 0.5511 2.4002 2.4002 4.2700 4.2700 5.4183 5.4183 6.5928 6.5928 6.9345 6.9345 8.2481 8.2481 9.2078 9.2078 13.3995 13.3995 15.1083 15.1083 15.9589 15.9589 17.7999 17.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4787 0.6708 ( 1653 PWs) bands (ev): -2.6913 -2.6913 -2.2125 -2.2125 1.6147 1.6147 2.6432 2.6432 3.6216 3.6216 4.3036 4.3036 4.7651 4.7651 5.5830 5.5830 8.2896 8.2896 8.9565 8.9565 13.0793 13.0793 13.7957 13.7957 16.9908 16.9908 17.9128 17.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6929-0.0000 ( 1657 PWs) bands (ev): -3.9920 -3.9920 -3.2797 -3.2797 -0.9386 -0.9386 2.0143 2.0143 6.3275 6.3275 7.5413 7.5413 8.7337 8.7337 9.3188 9.3188 10.5089 10.5089 12.1790 12.1790 12.2884 12.2884 12.9620 12.9620 14.4228 14.4228 15.0551 15.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6929 0.2236 ( 1647 PWs) bands (ev): -3.7871 -3.7871 -3.1014 -3.1014 -0.6686 -0.6686 2.2311 2.2311 6.1114 6.1114 6.9562 6.9562 7.6335 7.6335 8.2708 8.2708 9.2363 9.2363 10.7142 10.7142 13.2033 13.2033 14.3974 14.3974 15.0474 15.0474 16.1999 16.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6929 0.4472 ( 1652 PWs) bands (ev): -3.2247 -3.2247 -2.6494 -2.6494 0.1320 0.1320 2.7393 2.7393 4.4932 4.4932 5.3703 5.3703 6.0275 6.0275 7.5931 7.5931 8.4350 8.4350 9.2899 9.2899 12.7993 12.7993 15.3541 15.3541 16.0323 16.0323 17.5659 17.5659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6929 0.6708 ( 1663 PWs) bands (ev): -2.5365 -2.5365 -2.2761 -2.2761 1.3947 1.3947 2.5849 2.5849 3.2455 3.2455 3.8609 3.8609 5.1200 5.1200 6.5127 6.5127 8.6019 8.6019 9.0173 9.0173 12.8670 12.8670 13.7376 13.7376 16.4779 16.4779 17.4126 17.4126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9070-0.0000 ( 1648 PWs) bands (ev): -4.5585 -4.5585 -3.6002 -3.6002 -0.3372 -0.3372 3.8324 3.8324 6.8430 6.8430 7.7397 7.7397 8.2213 8.2213 8.9094 8.9094 9.1722 9.1722 11.2711 11.2711 12.4097 12.4097 13.0161 13.0161 14.5441 14.5441 16.0017 16.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9070 0.2236 ( 1643 PWs) bands (ev): -4.3390 -4.3390 -3.4000 -3.4000 -0.1234 -0.1234 3.8732 3.8732 5.7519 5.7519 6.9695 6.9695 8.0510 8.0510 8.2073 8.2073 9.6420 9.6420 10.4665 10.4665 12.2961 12.2961 14.1537 14.1537 14.6536 14.6536 15.9992 15.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9070 0.4472 ( 1653 PWs) bands (ev): -3.7208 -3.7208 -2.8828 -2.8828 0.4205 0.4205 3.2128 3.2128 4.0962 4.0962 5.7470 5.7470 7.3249 7.3249 8.4862 8.4862 8.8806 8.8806 10.2851 10.2851 11.8866 11.8866 14.0799 14.0799 15.1893 15.1893 16.2610 16.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9070 0.6708 ( 1663 PWs) bands (ev): -2.8960 -2.8960 -2.4761 -2.4761 0.9225 0.9225 1.7932 1.7932 3.5314 3.5314 4.6873 4.6873 7.1330 7.1330 8.3458 8.3458 9.2565 9.2565 9.5437 9.5437 12.2026 12.2026 13.5304 13.5304 15.1306 15.1306 16.0716 16.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1212-0.0000 ( 1631 PWs) bands (ev): -4.9835 -4.9835 -4.1824 -4.1824 1.4147 1.4147 5.6940 5.6940 6.0160 6.0160 7.8132 7.8132 7.9232 7.9232 8.3622 8.3622 9.3522 9.3522 10.4767 10.4767 10.5720 10.5720 14.7329 14.7329 14.7625 14.7625 15.5568 15.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1212 0.2236 ( 1649 PWs) bands (ev): -4.7579 -4.7579 -3.9597 -3.9597 1.4377 1.4377 5.0505 5.0505 5.2588 5.2588 7.2373 7.2373 7.9339 7.9339 8.2962 8.2962 9.5234 9.5234 10.8902 10.8902 11.5429 11.5429 13.1059 13.1059 15.5297 15.5297 15.6633 15.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7916 0.7916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1212 0.4472 ( 1657 PWs) bands (ev): -4.1148 -4.1148 -3.3585 -3.3585 1.0914 1.0914 3.0220 3.0220 4.5079 4.5079 7.3027 7.3027 8.4877 8.4877 8.5305 8.5305 9.8293 9.8293 10.2217 10.2217 11.7654 11.7654 13.3325 13.3325 13.8740 13.8740 14.8131 14.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1212 0.6708 ( 1648 PWs) bands (ev): -3.2285 -3.2285 -2.7995 -2.7995 0.4209 0.4209 1.1340 1.1340 5.1506 5.1506 6.5615 6.5615 8.7605 8.7605 9.1417 9.1417 10.0936 10.0936 10.2272 10.2272 11.7444 11.7444 12.1057 12.1057 13.4730 13.4730 15.0633 15.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1638 0.0000 ( 1640 PWs) bands (ev): -5.2944 -5.2944 -4.1902 -4.1902 2.8320 2.8320 4.8116 4.8116 6.5406 6.5406 7.5099 7.5099 7.9510 7.9510 8.3425 8.3425 8.8313 8.8313 9.8825 9.8825 11.1182 11.1182 14.4138 14.4138 15.4653 15.4653 15.6811 15.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1638 0.2236 ( 1638 PWs) bands (ev): -5.0622 -5.0622 -3.9696 -3.9696 2.4380 2.4380 5.0718 5.0718 5.2458 5.2458 6.9421 6.9421 7.8913 7.8913 8.1392 8.1392 9.8359 9.8359 10.2848 10.2848 11.6933 11.6933 13.9531 13.9531 15.3915 15.3915 15.8918 15.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1638 0.4472 ( 1649 PWs) bands (ev): -4.3948 -4.3948 -3.3787 -3.3787 1.2548 1.2548 2.9463 2.9463 5.8350 5.8350 6.8876 6.8876 8.2817 8.2817 8.5110 8.5110 9.9999 9.9999 11.3678 11.3678 11.8199 11.8199 12.6925 12.6925 13.1237 13.1237 15.3034 15.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1638 0.6708 ( 1648 PWs) bands (ev): -3.4444 -3.4444 -2.8808 -2.8808 0.2773 0.2773 1.0164 1.0164 7.0148 7.0148 7.7539 7.7539 8.2385 8.2385 8.7849 8.7849 9.5921 9.5921 10.1695 10.1695 12.2892 12.2892 12.7562 12.7562 13.4165 13.4165 13.8884 13.8884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0504-0.0000 ( 1648 PWs) bands (ev): -5.3333 -5.3333 -3.6810 -3.6810 1.5204 1.5204 5.1088 5.1088 6.1220 6.1220 7.1302 7.1302 7.4891 7.4891 8.7691 8.7691 9.4908 9.4908 9.9785 9.9785 12.3986 12.3986 14.5842 14.5842 14.8680 14.8680 15.8240 15.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0504 0.2236 ( 1648 PWs) bands (ev): -5.0988 -5.0988 -3.4773 -3.4773 1.5357 1.5357 4.6193 4.6193 5.6934 5.6934 6.7255 6.7255 6.9751 6.9751 8.5516 8.5516 9.7330 9.7330 10.9532 10.9532 12.6742 12.6742 13.1885 13.1885 15.3329 15.3329 15.8074 15.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0504 0.4472 ( 1644 PWs) bands (ev): -4.4222 -4.4222 -2.9614 -2.9614 1.1439 1.1439 3.1329 3.1329 4.7048 4.7048 6.9069 6.9069 7.2349 7.2349 9.0052 9.0052 9.5802 9.5802 10.3299 10.3299 12.5152 12.5152 13.5506 13.5506 13.9027 13.9027 14.7099 14.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0504 0.6708 ( 1653 PWs) bands (ev): -3.4372 -3.4372 -2.6932 -2.6932 0.5803 0.5803 1.4406 1.4406 5.2430 5.2430 6.5707 6.5707 7.9378 7.9378 8.8423 8.8423 9.3184 9.3184 10.1996 10.1996 12.0806 12.0806 12.6590 12.6590 13.7160 13.7160 14.6295 14.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2645-0.0000 ( 1657 PWs) bands (ev): -4.9876 -4.9876 -2.9756 -2.9756 0.0030 0.0030 3.0974 3.0974 5.8252 5.8252 7.8287 7.8287 7.8975 7.8975 9.3803 9.3803 9.9320 9.9320 10.9569 10.9569 13.3201 13.3201 13.9726 13.9726 14.8298 14.8298 15.9957 15.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2645 0.2236 ( 1651 PWs) bands (ev): -4.7576 -4.7576 -2.8082 -2.8082 0.2243 0.2243 3.2090 3.2090 5.5791 5.5791 6.4468 6.4468 7.2523 7.2523 8.9786 8.9786 10.0118 10.0118 10.8331 10.8331 13.0002 13.0002 14.2458 14.2458 14.6756 14.6756 15.8695 15.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2645 0.4472 ( 1654 PWs) bands (ev): -4.0979 -4.0979 -2.4299 -2.4299 0.7974 0.7974 2.9018 2.9018 4.4277 4.4277 5.4884 5.4884 6.6669 6.6669 7.8022 7.8022 9.0125 9.0125 10.2598 10.2598 13.1144 13.1144 14.0333 14.0333 14.5720 14.5720 16.3135 16.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2645 0.6708 ( 1655 PWs) bands (ev): -3.1494 -3.1494 -2.3854 -2.3854 1.3420 1.3420 2.0442 2.0442 3.8853 3.8853 4.8542 4.8542 6.3328 6.3328 7.3363 7.3363 8.5530 8.5530 9.2856 9.2856 13.2866 13.2866 13.7658 13.7658 14.8254 14.8254 16.0505 16.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2142 0.2236 ( 1654 PWs) bands (ev): -5.7064 -5.7064 -2.1779 -2.1779 2.4446 2.4446 3.5124 3.5124 4.0748 4.0748 5.3366 5.3366 7.6859 7.6859 8.4717 8.4717 9.8886 9.8886 11.2609 11.2609 13.6854 13.6854 14.3501 14.3501 15.5187 15.5187 16.0651 16.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2142 0.4472 ( 1648 PWs) bands (ev): -4.9927 -4.9927 -2.0579 -2.0579 1.9798 1.9798 3.5307 3.5307 4.3273 4.3273 5.1007 5.1007 6.3737 6.3737 8.3459 8.3459 9.8041 9.8041 10.5354 10.5354 12.0941 12.0941 12.4535 12.4535 15.7487 15.7487 15.9330 15.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2142 0.6708 ( 1643 PWs) bands (ev): -3.8869 -3.8869 -2.6642 -2.6642 1.8140 1.8140 2.8015 2.8015 4.9852 4.9852 5.6350 5.6350 6.6410 6.6410 7.4280 7.4280 8.5324 8.5324 9.0606 9.0606 12.3231 12.3231 12.8240 12.8240 14.1721 14.1721 14.5893 14.5893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4283 0.2236 ( 1655 PWs) bands (ev): -5.0553 -5.0553 -2.2867 -2.2867 0.9169 0.9169 2.5284 2.5284 4.4376 4.4376 5.7027 5.7027 7.9986 7.9986 9.4103 9.4103 10.3938 10.3938 11.2378 11.2378 12.8098 12.8098 14.0335 14.0335 14.7871 14.7871 16.5091 16.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4283 0.4472 ( 1654 PWs) bands (ev): -4.3740 -4.3740 -2.0767 -2.0767 1.5285 1.5285 2.7364 2.7364 4.0208 4.0208 5.1720 5.1720 6.0168 6.0168 8.1044 8.1044 8.8011 8.8011 9.8802 9.8802 13.4661 13.4661 14.0931 14.0931 15.1386 15.1386 16.7692 16.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4283 0.6708 ( 1645 PWs) bands (ev): -3.3576 -3.3576 -2.3729 -2.3729 2.0269 2.0269 2.4301 2.4301 4.2752 4.2752 5.0708 5.0708 5.6700 5.6700 6.4311 6.4311 7.5994 7.5994 8.3242 8.3242 14.2094 14.2094 14.8426 14.8426 15.1781 15.1781 16.4807 16.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6425 0.2236 ( 1657 PWs) bands (ev): -4.0875 -4.0875 -2.8013 -2.8013 -0.1815 -0.1815 1.6726 1.6726 5.8326 5.8326 6.8152 6.8152 7.3778 7.3778 8.7413 8.7413 9.6020 9.6020 10.5126 10.5126 13.8308 13.8308 13.9529 13.9529 15.4606 15.4606 16.1511 16.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6425 0.4472 ( 1655 PWs) bands (ev): -3.4865 -3.4865 -2.4127 -2.4127 0.5511 0.5511 2.4002 2.4002 4.2700 4.2700 5.4183 5.4183 6.5928 6.5928 6.9345 6.9345 8.2481 8.2481 9.2078 9.2078 13.3995 13.3995 15.1083 15.1083 15.9589 15.9589 17.7999 17.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6425 0.6708 ( 1653 PWs) bands (ev): -2.6913 -2.6913 -2.2125 -2.2125 1.6147 1.6147 2.6432 2.6432 3.6216 3.6216 4.3036 4.3036 4.7651 4.7651 5.5830 5.5830 8.2896 8.2896 8.9565 8.9565 13.0793 13.0793 13.7957 13.7957 16.9908 16.9908 17.9128 17.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1596 0.2236 ( 1654 PWs) bands (ev): -5.7064 -5.7064 -2.1779 -2.1779 2.4446 2.4446 3.5124 3.5124 4.0748 4.0748 5.3366 5.3366 7.6859 7.6859 8.4717 8.4717 9.8886 9.8886 11.2609 11.2609 13.6854 13.6854 14.3501 14.3501 15.5187 15.5187 16.0651 16.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1596 0.4472 ( 1648 PWs) bands (ev): -4.9927 -4.9927 -2.0579 -2.0579 1.9798 1.9798 3.5307 3.5307 4.3273 4.3273 5.1007 5.1007 6.3737 6.3737 8.3459 8.3459 9.8041 9.8041 10.5354 10.5354 12.0941 12.0941 12.4535 12.4535 15.7487 15.7487 15.9330 15.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1596 0.6708 ( 1643 PWs) bands (ev): -3.8869 -3.8869 -2.6642 -2.6642 1.8140 1.8140 2.8015 2.8015 4.9852 4.9852 5.6350 5.6350 6.6410 6.6410 7.4280 7.4280 8.5324 8.5324 9.0606 9.0606 12.3231 12.3231 12.8240 12.8240 14.1721 14.1721 14.5893 14.5893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3737 0.2236 ( 1664 PWs) bands (ev): -5.1585 -5.1585 -2.0805 -2.0805 1.6263 1.6263 2.0181 2.0181 3.6911 3.6911 5.5471 5.5471 8.4464 8.4464 9.3715 9.3715 10.6507 10.6507 11.4554 11.4554 12.5848 12.5848 13.9168 13.9168 14.6782 14.6782 16.7921 16.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3737 0.4472 ( 1644 PWs) bands (ev): -4.4706 -4.4706 -1.9519 -1.9519 2.2343 2.2343 2.5238 2.5238 3.7673 3.7673 4.3580 4.3580 6.4184 6.4184 8.4097 8.4097 8.7227 8.7227 9.2741 9.2741 13.7942 13.7942 13.9289 13.9289 16.0788 16.0788 16.3096 16.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3737 0.6708 ( 1653 PWs) bands (ev): -3.4340 -3.4340 -2.3805 -2.3805 2.4438 2.4438 2.6798 2.6798 4.2496 4.2496 5.0956 5.0956 5.4188 5.4188 6.5630 6.5630 7.0502 7.0502 7.5973 7.5973 14.6552 14.6552 14.9172 14.9172 16.0406 16.0406 16.9266 16.9266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5879 0.2236 ( 1658 PWs) bands (ev): -4.2560 -4.2560 -2.5787 -2.5787 -0.0208 -0.0208 1.7418 1.7418 4.7620 4.7620 6.4944 6.4944 8.0845 8.0845 9.0291 9.0291 10.2775 10.2775 10.5354 10.5354 13.0973 13.0973 13.5685 13.5685 15.8854 15.8854 16.4951 16.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5879 0.4472 ( 1660 PWs) bands (ev): -3.6364 -3.6364 -2.2518 -2.2518 0.7287 0.7287 2.4990 2.4990 4.1918 4.1918 5.0588 5.0588 6.3061 6.3061 7.0275 7.0275 8.2396 8.2396 9.4398 9.4398 13.1780 13.1780 15.7029 15.7029 16.0072 16.0072 17.8649 17.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5879 0.6708 ( 1656 PWs) bands (ev): -2.7881 -2.7881 -2.1835 -2.1835 1.8317 1.8317 2.8142 2.8142 3.6234 3.6234 4.1718 4.1718 5.0252 5.0252 5.6991 5.6991 7.3138 7.3138 8.3737 8.3737 13.9311 13.9311 15.0235 15.0235 16.6235 16.6235 17.5911 17.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.8021 0.2236 ( 1647 PWs) bands (ev): -3.7871 -3.7871 -3.1014 -3.1014 -0.6686 -0.6686 2.2311 2.2311 6.1114 6.1114 6.9562 6.9562 7.6335 7.6335 8.2708 8.2708 9.2363 9.2363 10.7142 10.7142 13.2033 13.2033 14.3974 14.3974 15.0474 15.0474 16.1999 16.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.8021 0.4472 ( 1652 PWs) bands (ev): -3.2247 -3.2247 -2.6494 -2.6494 0.1320 0.1320 2.7393 2.7393 4.4932 4.4932 5.3703 5.3703 6.0275 6.0275 7.5931 7.5931 8.4350 8.4350 9.2899 9.2899 12.7993 12.7993 15.3541 15.3541 16.0323 16.0323 17.5659 17.5659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.8021 0.6708 ( 1663 PWs) bands (ev): -2.5365 -2.5365 -2.2761 -2.2761 1.3947 1.3947 2.5849 2.5849 3.2455 3.2455 3.8609 3.8609 5.1200 5.1200 6.5127 6.5127 8.6019 8.6019 9.0173 9.0173 12.8670 12.8670 13.7376 13.7376 16.4779 16.4779 17.4126 17.4126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4829 0.2236 ( 1651 PWs) bands (ev): -4.7576 -4.7576 -2.8082 -2.8082 0.2243 0.2243 3.2090 3.2090 5.5791 5.5791 6.4468 6.4468 7.2523 7.2523 8.9786 8.9786 10.0118 10.0118 10.8331 10.8331 13.0002 13.0002 14.2458 14.2458 14.6756 14.6756 15.8695 15.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4829 0.4472 ( 1654 PWs) bands (ev): -4.0979 -4.0979 -2.4299 -2.4299 0.7974 0.7974 2.9018 2.9018 4.4277 4.4277 5.4884 5.4884 6.6669 6.6669 7.8022 7.8022 9.0125 9.0125 10.2598 10.2598 13.1144 13.1144 14.0333 14.0333 14.5720 14.5720 16.3135 16.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4829 0.6708 ( 1655 PWs) bands (ev): -3.1494 -3.1494 -2.3854 -2.3854 1.3420 1.3420 2.0442 2.0442 3.8853 3.8853 4.8542 4.8542 6.3328 6.3328 7.3363 7.3363 8.5530 8.5530 9.2856 9.2856 13.2866 13.2866 13.7658 13.7658 14.8254 14.8254 16.0505 16.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2688 0.2236 ( 1645 PWs) bands (ev): -5.4941 -5.4941 -2.7262 -2.7262 1.8467 1.8467 4.2523 4.2523 4.9947 4.9947 5.6727 5.6727 7.0741 7.0741 8.6953 8.6953 9.8295 9.8295 11.1897 11.1897 13.1936 13.1936 14.6376 14.6376 15.1852 15.1852 15.8618 15.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2688 0.4472 ( 1648 PWs) bands (ev): -4.7915 -4.7915 -2.3981 -2.3981 1.4085 1.4085 3.4197 3.4197 5.0538 5.0538 5.5780 5.5780 6.3443 6.3443 8.8781 8.8781 9.6102 9.6102 10.3929 10.3929 12.5017 12.5017 13.0548 13.0548 14.9687 14.9687 15.7277 15.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2688 0.6708 ( 1652 PWs) bands (ev): -3.7215 -3.7215 -2.6446 -2.6446 1.1256 1.1256 2.1326 2.1326 5.4036 5.4036 6.3271 6.3271 6.7296 6.7296 7.9952 7.9952 8.7416 8.7416 9.6882 9.6882 12.0951 12.0951 13.1380 13.1380 13.9629 13.9629 14.7366 14.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0546 0.2236 ( 1650 PWs) bands (ev): -5.8213 -5.8213 -2.4955 -2.4955 2.5329 2.5329 4.2676 4.2676 5.6574 5.6574 5.6813 5.6813 7.0487 7.0487 7.3053 7.3053 8.8472 8.8472 11.2034 11.2034 14.4753 14.4753 15.3165 15.3165 15.5737 15.5737 16.3877 16.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0546 0.4472 ( 1642 PWs) bands (ev): -5.1039 -5.1039 -2.2688 -2.2688 1.5638 1.5638 3.9721 3.9721 4.5616 4.5616 6.3988 6.3988 7.4269 7.4269 7.6662 7.6662 8.7775 8.7775 10.7417 10.7417 12.9688 12.9688 13.0787 13.0787 14.4008 14.4008 14.5718 14.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0546 0.6708 ( 1636 PWs) bands (ev): -3.9906 -3.9906 -2.7709 -2.7709 1.2948 1.2948 2.4296 2.4296 5.4104 5.4104 6.6976 6.6976 7.4637 7.4637 8.1508 8.1508 9.5166 9.5166 10.7398 10.7398 11.5393 11.5393 11.6557 11.6557 12.3227 12.3227 12.7366 12.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8320 0.8320 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3191 0.2236 ( 1655 PWs) bands (ev): -5.0553 -5.0553 -2.2867 -2.2867 0.9169 0.9169 2.5284 2.5284 4.4376 4.4376 5.7027 5.7027 7.9986 7.9986 9.4103 9.4103 10.3938 10.3938 11.2378 11.2378 12.8098 12.8098 14.0335 14.0335 14.7871 14.7871 16.5091 16.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3191 0.4472 ( 1654 PWs) bands (ev): -4.3740 -4.3740 -2.0767 -2.0767 1.5285 1.5285 2.7364 2.7364 4.0208 4.0208 5.1720 5.1720 6.0168 6.0168 8.1044 8.1044 8.8011 8.8011 9.8802 9.8802 13.4661 13.4661 14.0931 14.0931 15.1386 15.1386 16.7692 16.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3191 0.6708 ( 1645 PWs) bands (ev): -3.3576 -3.3576 -2.3729 -2.3729 2.0269 2.0269 2.4301 2.4301 4.2752 4.2752 5.0708 5.0708 5.6700 5.6700 6.4311 6.4311 7.5994 7.5994 8.3242 8.3242 14.2094 14.2094 14.8426 14.8426 15.1781 15.1781 16.4807 16.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5333 0.2236 ( 1658 PWs) bands (ev): -4.2560 -4.2560 -2.5787 -2.5787 -0.0208 -0.0208 1.7418 1.7418 4.7620 4.7620 6.4944 6.4944 8.0845 8.0845 9.0291 9.0291 10.2775 10.2775 10.5354 10.5354 13.0973 13.0973 13.5685 13.5685 15.8854 15.8854 16.4951 16.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5333 0.4472 ( 1660 PWs) bands (ev): -3.6364 -3.6364 -2.2518 -2.2518 0.7287 0.7287 2.4990 2.4990 4.1918 4.1918 5.0588 5.0588 6.3061 6.3061 7.0275 7.0275 8.2396 8.2396 9.4398 9.4398 13.1780 13.1780 15.7029 15.7029 16.0072 16.0072 17.8649 17.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5333 0.6708 ( 1656 PWs) bands (ev): -2.7881 -2.7881 -2.1835 -2.1835 1.8317 1.8317 2.8142 2.8142 3.6234 3.6234 4.1718 4.1718 5.0252 5.0252 5.6991 5.6991 7.3138 7.3138 8.3737 8.3737 13.9311 13.9311 15.0235 15.0235 16.6235 16.6235 17.5911 17.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7475 0.2236 ( 1642 PWs) bands (ev): -3.4530 -3.4530 -3.4128 -3.4128 -0.9114 -0.9114 2.6567 2.6567 5.5871 5.5871 7.4429 7.4429 7.5081 7.5081 8.2267 8.2267 9.8797 9.8797 10.4183 10.4183 12.4118 12.4118 14.7914 14.7914 14.9928 14.9928 15.8089 15.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7475 0.4472 ( 1652 PWs) bands (ev): -2.9418 -2.9418 -2.9066 -2.9066 -0.0784 -0.0784 3.0227 3.0227 4.4396 4.4396 5.6242 5.6242 5.7426 5.7426 7.0678 7.0678 9.3780 9.3780 9.4494 9.4494 11.9335 11.9335 16.0585 16.0585 16.3360 16.3360 16.6872 16.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7475 0.6708 ( 1658 PWs) bands (ev): -2.3931 -2.3931 -2.3759 -2.3759 1.2917 1.2917 2.7090 2.7090 3.0979 3.0979 3.3916 3.3916 5.6766 5.6766 7.0574 7.0574 8.1495 8.1495 8.9104 8.9104 13.0579 13.0579 14.5725 14.5725 15.8621 15.8621 16.5478 16.5478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9616 0.2236 ( 1643 PWs) bands (ev): -4.3390 -4.3390 -3.4000 -3.4000 -0.1234 -0.1234 3.8732 3.8732 5.7519 5.7519 6.9695 6.9695 8.0510 8.0510 8.2073 8.2073 9.6420 9.6420 10.4665 10.4665 12.2961 12.2961 14.1537 14.1537 14.6536 14.6536 15.9992 15.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9616 0.4472 ( 1653 PWs) bands (ev): -3.7208 -3.7208 -2.8828 -2.8828 0.4205 0.4205 3.2128 3.2128 4.0962 4.0962 5.7470 5.7470 7.3249 7.3249 8.4862 8.4862 8.8806 8.8806 10.2851 10.2851 11.8866 11.8866 14.0799 14.0799 15.1893 15.1893 16.2610 16.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9616 0.6708 ( 1663 PWs) bands (ev): -2.8960 -2.8960 -2.4761 -2.4761 0.9225 0.9225 1.7932 1.7932 3.5314 3.5314 4.6873 4.6873 7.1330 7.1330 8.3458 8.3458 9.2565 9.2565 9.5437 9.5437 12.2026 12.2026 13.5304 13.5304 15.1306 15.1306 16.0716 16.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.2236 ( 1648 PWs) bands (ev): -5.0988 -5.0988 -3.4773 -3.4773 1.5357 1.5357 4.6193 4.6193 5.6934 5.6934 6.7255 6.7255 6.9751 6.9751 8.5516 8.5516 9.7330 9.7330 10.9532 10.9532 12.6742 12.6742 13.1885 13.1885 15.3329 15.3329 15.8075 15.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.4472 ( 1644 PWs) bands (ev): -4.4222 -4.4222 -2.9614 -2.9614 1.1439 1.1439 3.1329 3.1329 4.7048 4.7048 6.9069 6.9069 7.2349 7.2349 9.0052 9.0052 9.5802 9.5802 10.3299 10.3299 12.5152 12.5152 13.5506 13.5506 13.9027 13.9027 14.7099 14.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.6708 ( 1653 PWs) bands (ev): -3.4372 -3.4372 -2.6932 -2.6932 0.5803 0.5803 1.4406 1.4406 5.2430 5.2430 6.5707 6.5707 7.9378 7.9378 8.8423 8.8423 9.3184 9.3184 10.1996 10.1996 12.0806 12.0806 12.6590 12.6590 13.7160 13.7160 14.6295 14.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1092 0.2236 ( 1640 PWs) bands (ev): -5.5068 -5.5068 -3.2380 -3.2380 2.4439 2.4439 5.2771 5.2771 5.3840 5.3840 5.7116 5.7116 7.6962 7.6962 7.7622 7.7622 8.8320 8.8320 10.9642 10.9642 13.8755 13.8755 14.2540 14.2540 15.2093 15.2093 15.5547 15.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1092 0.4472 ( 1644 PWs) bands (ev): -4.8062 -4.8062 -2.7853 -2.7853 1.2613 1.2613 3.4430 3.4430 5.8754 5.8754 6.0349 6.0349 7.8970 7.8970 8.1893 8.1893 9.0515 9.0515 11.3027 11.3027 12.3796 12.3796 12.9892 12.9892 14.4691 14.4691 14.9832 14.9832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1092 0.6708 ( 1646 PWs) bands (ev): -3.7484 -3.7484 -2.7694 -2.7694 0.6075 0.6075 1.6174 1.6174 6.7675 6.7675 7.1789 7.1789 7.9050 7.9050 8.2377 8.2377 9.2003 9.2003 10.4656 10.4656 11.9162 11.9162 12.3383 12.3383 12.9338 12.9338 13.6588 13.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1050 0.2236 ( 1645 PWs) bands (ev): -5.4941 -5.4941 -2.7262 -2.7262 1.8467 1.8467 4.2523 4.2523 4.9947 4.9947 5.6727 5.6727 7.0741 7.0741 8.6953 8.6953 9.8295 9.8295 11.1897 11.1897 13.1936 13.1936 14.6376 14.6376 15.1852 15.1852 15.8617 15.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1050 0.4472 ( 1648 PWs) bands (ev): -4.7915 -4.7915 -2.3981 -2.3981 1.4085 1.4085 3.4197 3.4197 5.0538 5.0538 5.5780 5.5780 6.3443 6.3443 8.8781 8.8781 9.6102 9.6102 10.3929 10.3929 12.5017 12.5017 13.0548 13.0548 14.9687 14.9687 15.7277 15.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1050 0.6708 ( 1652 PWs) bands (ev): -3.7215 -3.7215 -2.6446 -2.6446 1.1256 1.1256 2.1326 2.1326 5.4036 5.4036 6.3271 6.3271 6.7296 6.7296 7.9952 7.9952 8.7416 8.7416 9.6882 9.6882 12.0951 12.0951 13.1380 13.1380 13.9629 13.9629 14.7366 14.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4787 0.2236 ( 1657 PWs) bands (ev): -4.0875 -4.0875 -2.8013 -2.8013 -0.1815 -0.1815 1.6726 1.6726 5.8326 5.8326 6.8152 6.8152 7.3778 7.3778 8.7413 8.7413 9.6020 9.6020 10.5126 10.5126 13.8308 13.8308 13.9529 13.9529 15.4606 15.4606 16.1511 16.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4787 0.4472 ( 1655 PWs) bands (ev): -3.4865 -3.4865 -2.4127 -2.4127 0.5511 0.5511 2.4002 2.4002 4.2700 4.2700 5.4183 5.4183 6.5928 6.5928 6.9345 6.9345 8.2481 8.2481 9.2078 9.2078 13.3995 13.3995 15.1083 15.1083 15.9589 15.9589 17.7999 17.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4787 0.6708 ( 1653 PWs) bands (ev): -2.6913 -2.6913 -2.2125 -2.2125 1.6147 1.6147 2.6432 2.6432 3.6216 3.6216 4.3036 4.3036 4.7651 4.7651 5.5830 5.5830 8.2896 8.2896 8.9565 8.9565 13.0793 13.0793 13.7957 13.7957 16.9908 16.9908 17.9128 17.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6929 0.2236 ( 1647 PWs) bands (ev): -3.7871 -3.7871 -3.1014 -3.1014 -0.6686 -0.6686 2.2311 2.2311 6.1114 6.1114 6.9562 6.9562 7.6335 7.6335 8.2708 8.2708 9.2363 9.2363 10.7142 10.7142 13.2033 13.2033 14.3974 14.3974 15.0474 15.0474 16.1999 16.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6929 0.4472 ( 1652 PWs) bands (ev): -3.2247 -3.2247 -2.6494 -2.6494 0.1320 0.1320 2.7393 2.7393 4.4932 4.4932 5.3703 5.3703 6.0275 6.0275 7.5931 7.5931 8.4350 8.4350 9.2899 9.2899 12.7993 12.7993 15.3541 15.3541 16.0323 16.0323 17.5659 17.5659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6929 0.6708 ( 1663 PWs) bands (ev): -2.5365 -2.5365 -2.2761 -2.2761 1.3947 1.3947 2.5849 2.5849 3.2455 3.2455 3.8609 3.8609 5.1200 5.1200 6.5127 6.5127 8.6019 8.6019 9.0173 9.0173 12.8670 12.8670 13.7376 13.7376 16.4779 16.4779 17.4126 17.4126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.9070 0.2236 ( 1643 PWs) bands (ev): -4.3390 -4.3390 -3.4000 -3.4000 -0.1234 -0.1234 3.8732 3.8732 5.7519 5.7519 6.9695 6.9695 8.0510 8.0510 8.2073 8.2073 9.6420 9.6420 10.4665 10.4665 12.2961 12.2961 14.1537 14.1537 14.6536 14.6536 15.9992 15.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.9070 0.4472 ( 1653 PWs) bands (ev): -3.7208 -3.7208 -2.8828 -2.8828 0.4205 0.4205 3.2128 3.2128 4.0962 4.0962 5.7470 5.7470 7.3249 7.3249 8.4862 8.4862 8.8806 8.8806 10.2851 10.2851 11.8866 11.8866 14.0799 14.0799 15.1893 15.1893 16.2610 16.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.9070 0.6708 ( 1663 PWs) bands (ev): -2.8960 -2.8960 -2.4761 -2.4761 0.9225 0.9225 1.7932 1.7932 3.5314 3.5314 4.6873 4.6873 7.1330 7.1330 8.3458 8.3458 9.2565 9.2565 9.5437 9.5437 12.2026 12.2026 13.5304 13.5304 15.1306 15.1306 16.0716 16.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.1212 0.2236 ( 1649 PWs) bands (ev): -4.7579 -4.7579 -3.9597 -3.9597 1.4377 1.4377 5.0505 5.0505 5.2588 5.2588 7.2373 7.2373 7.9339 7.9339 8.2962 8.2962 9.5234 9.5234 10.8902 10.8902 11.5429 11.5429 13.1059 13.1059 15.5297 15.5297 15.6633 15.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7916 0.7916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.1212 0.4472 ( 1657 PWs) bands (ev): -4.1148 -4.1148 -3.3585 -3.3585 1.0914 1.0914 3.0220 3.0220 4.5079 4.5079 7.3027 7.3027 8.4877 8.4877 8.5305 8.5305 9.8293 9.8293 10.2217 10.2217 11.7654 11.7654 13.3325 13.3325 13.8740 13.8740 14.8131 14.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.1212 0.6708 ( 1648 PWs) bands (ev): -3.2285 -3.2285 -2.7995 -2.7995 0.4209 0.4209 1.1340 1.1340 5.1506 5.1506 6.5615 6.5615 8.7605 8.7605 9.1417 9.1417 10.0936 10.0936 10.2272 10.2272 11.7444 11.7444 12.1057 12.1057 13.4730 13.4730 15.0633 15.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1638 0.2236 ( 1638 PWs) bands (ev): -5.0622 -5.0622 -3.9696 -3.9696 2.4380 2.4380 5.0718 5.0718 5.2458 5.2458 6.9421 6.9421 7.8913 7.8913 8.1392 8.1392 9.8359 9.8359 10.2848 10.2848 11.6933 11.6933 13.9531 13.9531 15.3915 15.3915 15.8918 15.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.1638 0.4472 ( 1649 PWs) bands (ev): -4.3948 -4.3948 -3.3787 -3.3787 1.2548 1.2548 2.9463 2.9463 5.8350 5.8350 6.8876 6.8876 8.2817 8.2817 8.5110 8.5110 9.9999 9.9999 11.3678 11.3678 11.8199 11.8199 12.6925 12.6925 13.1237 13.1237 15.3034 15.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1638 0.6708 ( 1648 PWs) bands (ev): -3.4444 -3.4444 -2.8808 -2.8808 0.2773 0.2773 1.0164 1.0164 7.0148 7.0148 7.7539 7.7539 8.2385 8.2385 8.7849 8.7849 9.5921 9.5921 10.1695 10.1695 12.2892 12.2892 12.7562 12.7562 13.4165 13.4165 13.8884 13.8884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0504 0.2236 ( 1648 PWs) bands (ev): -5.0988 -5.0988 -3.4773 -3.4773 1.5357 1.5357 4.6193 4.6193 5.6934 5.6934 6.7255 6.7255 6.9751 6.9751 8.5516 8.5516 9.7330 9.7330 10.9532 10.9532 12.6742 12.6742 13.1885 13.1885 15.3329 15.3329 15.8075 15.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0504 0.4472 ( 1644 PWs) bands (ev): -4.4222 -4.4222 -2.9614 -2.9614 1.1439 1.1439 3.1329 3.1329 4.7048 4.7048 6.9069 6.9069 7.2349 7.2349 9.0052 9.0052 9.5802 9.5802 10.3299 10.3299 12.5152 12.5152 13.5506 13.5506 13.9027 13.9027 14.7099 14.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0504 0.6708 ( 1653 PWs) bands (ev): -3.4372 -3.4372 -2.6932 -2.6932 0.5803 0.5803 1.4406 1.4406 5.2430 5.2430 6.5707 6.5707 7.9378 7.9378 8.8423 8.8423 9.3184 9.3184 10.1996 10.1996 12.0806 12.0806 12.6590 12.6590 13.7160 13.7160 14.6295 14.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2645 0.2236 ( 1651 PWs) bands (ev): -4.7576 -4.7576 -2.8082 -2.8082 0.2243 0.2243 3.2090 3.2090 5.5791 5.5791 6.4468 6.4468 7.2523 7.2523 8.9786 8.9786 10.0118 10.0118 10.8331 10.8331 13.0002 13.0002 14.2458 14.2458 14.6756 14.6756 15.8695 15.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2645 0.4472 ( 1654 PWs) bands (ev): -4.0979 -4.0979 -2.4299 -2.4299 0.7974 0.7974 2.9018 2.9018 4.4277 4.4277 5.4884 5.4884 6.6669 6.6669 7.8022 7.8022 9.0125 9.0125 10.2598 10.2598 13.1144 13.1144 14.0333 14.0333 14.5720 14.5720 16.3135 16.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2645 0.6708 ( 1655 PWs) bands (ev): -3.1494 -3.1494 -2.3854 -2.3854 1.3420 1.3420 2.0442 2.0442 3.8853 3.8853 4.8542 4.8542 6.3328 6.3328 7.3363 7.3363 8.5530 8.5530 9.2856 9.2856 13.2866 13.2866 13.7658 13.7658 14.8254 14.8254 16.0505 16.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5610 ev ! total energy = -65.36581153 Ry Harris-Foulkes estimate = -65.36581153 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 18.89269098 Ry hartree contribution = 3.42434888 Ry xc contribution = -23.94323043 Ry ewald contribution = -63.73957466 Ry smearing contrib. (-TS) = -0.00004629 Ry convergence has been achieved in 10 iterations Writing output data file GeS.save init_run : 8.92s CPU 20.06s WALL ( 1 calls) electrons : 136.34s CPU 139.77s WALL ( 1 calls) Called by init_run: wfcinit : 4.09s CPU 5.29s WALL ( 1 calls) potinit : 0.33s CPU 1.42s WALL ( 1 calls) Called by electrons: c_bands : 116.91s CPU 118.36s WALL ( 11 calls) sum_band : 18.12s CPU 18.67s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.76s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.41s WALL ( 11 calls) newd : 1.13s CPU 1.19s WALL ( 11 calls) mix_rho : 0.24s CPU 1.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.40s WALL ( 3956 calls) cegterg : 111.26s CPU 112.14s WALL ( 1892 calls) Called by sum_band: sum_band:bec : 1.65s CPU 2.47s WALL ( 1892 calls) addusdens : 0.18s CPU 0.18s WALL ( 11 calls) Called by *egterg: h_psi : 72.97s CPU 76.04s WALL ( 6374 calls) s_psi : 6.90s CPU 7.18s WALL ( 6374 calls) g_psi : 0.10s CPU 0.10s WALL ( 4310 calls) cdiaghg : 16.82s CPU 17.77s WALL ( 6030 calls) cegterg:over : 6.95s CPU 5.78s WALL ( 4310 calls) cegterg:upda : 0.59s CPU 0.77s WALL ( 4310 calls) cegterg:last : 0.21s CPU 0.40s WALL ( 1892 calls) Called by h_psi: h_psi:vloc : 60.02s CPU 62.44s WALL ( 6374 calls) h_psi:vnl : 12.92s CPU 13.50s WALL ( 6374 calls) add_vuspsi : 2.87s CPU 5.12s WALL ( 6374 calls) General routines calbec : 13.76s CPU 11.35s WALL ( 8266 calls) fft : 0.42s CPU 1.63s WALL ( 335 calls) ffts : 0.13s CPU 0.16s WALL ( 88 calls) fftw : 68.70s CPU 70.82s WALL ( 649540 calls) interpolate : 0.25s CPU 0.29s WALL ( 88 calls) Parallel routines fft_scatter : 43.44s CPU 45.09s WALL ( 649963 calls) PWSCF : 2m36.88s CPU 3m10.78s WALL This run was terminated on: 5: 0:53 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=