Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 16 5 608 252 51 Max 29 17 6 613 264 56 Sum 1021 583 201 21957 9311 1907 bravais-lattice index = 14 lattice parameter (alat) = 7.6716 a.u. unit-cell volume = 222.4081 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.671595 celldm(2)= 1.000000 celldm(3)= 0.727406 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.735799 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.735799 0.677200 0.000000 ) a(3) = ( 0.000000 0.000000 0.727406 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.086531 -0.000000 ) b(2) = ( 0.000000 1.476668 -0.000000 ) b(3) = ( 0.000000 0.000000 1.374749 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3637028 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3637028 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011111 k( 2) = ( 0.0000000 0.0000000 0.1527499), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.3054998), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.4582496), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.6109995), wk = 0.0022222 k( 6) = ( 0.0000000 0.1476668 -0.0000000), wk = 0.0022222 k( 7) = ( 0.0000000 0.1476668 0.1527499), wk = 0.0044444 k( 8) = ( 0.0000000 0.1476668 0.3054998), wk = 0.0044444 k( 9) = ( 0.0000000 0.1476668 0.4582496), wk = 0.0044444 k( 10) = ( 0.0000000 0.1476668 0.6109995), wk = 0.0044444 k( 11) = ( 0.0000000 0.2953336 -0.0000000), wk = 0.0022222 k( 12) = ( 0.0000000 0.2953336 0.1527499), wk = 0.0044444 k( 13) = ( 0.0000000 0.2953336 0.3054998), wk = 0.0044444 k( 14) = ( 0.0000000 0.2953336 0.4582496), wk = 0.0044444 k( 15) = ( 0.0000000 0.2953336 0.6109995), wk = 0.0044444 k( 16) = ( 0.0000000 0.4430005 -0.0000000), wk = 0.0022222 k( 17) = ( 0.0000000 0.4430005 0.1527499), wk = 0.0044444 k( 18) = ( 0.0000000 0.4430005 0.3054998), wk = 0.0044444 k( 19) = ( 0.0000000 0.4430005 0.4582496), wk = 0.0044444 k( 20) = ( 0.0000000 0.4430005 0.6109995), wk = 0.0044444 k( 21) = ( 0.0000000 0.5906673 -0.0000000), wk = 0.0022222 k( 22) = ( 0.0000000 0.5906673 0.1527499), wk = 0.0044444 k( 23) = ( 0.0000000 0.5906673 0.3054998), wk = 0.0044444 k( 24) = ( 0.0000000 0.5906673 0.4582496), wk = 0.0044444 k( 25) = ( 0.0000000 0.5906673 0.6109995), wk = 0.0044444 k( 26) = ( 0.0000000 -0.7383341 0.0000000), wk = 0.0011111 k( 27) = ( 0.0000000 -0.7383341 0.1527499), wk = 0.0022222 k( 28) = ( 0.0000000 -0.7383341 0.3054998), wk = 0.0022222 k( 29) = ( 0.0000000 -0.7383341 0.4582496), wk = 0.0022222 k( 30) = ( 0.0000000 -0.7383341 0.6109995), wk = 0.0022222 k( 31) = ( 0.1000000 0.1086531 -0.0000000), wk = 0.0022222 k( 32) = ( 0.1000000 0.1086531 0.1527499), wk = 0.0044444 k( 33) = ( 0.1000000 0.1086531 0.3054998), wk = 0.0044444 k( 34) = ( 0.1000000 0.1086531 0.4582496), wk = 0.0044444 k( 35) = ( 0.1000000 0.1086531 0.6109995), wk = 0.0044444 k( 36) = ( 0.1000000 0.2563199 -0.0000000), wk = 0.0022222 k( 37) = ( 0.1000000 0.2563199 0.1527499), wk = 0.0044444 k( 38) = ( 0.1000000 0.2563199 0.3054998), wk = 0.0044444 k( 39) = ( 0.1000000 0.2563199 0.4582496), wk = 0.0044444 k( 40) = ( 0.1000000 0.2563199 0.6109995), wk = 0.0044444 k( 41) = ( 0.1000000 0.4039867 -0.0000000), wk = 0.0022222 k( 42) = ( 0.1000000 0.4039867 0.1527499), wk = 0.0044444 k( 43) = ( 0.1000000 0.4039867 0.3054998), wk = 0.0044444 k( 44) = ( 0.1000000 0.4039867 0.4582496), wk = 0.0044444 k( 45) = ( 0.1000000 0.4039867 0.6109995), wk = 0.0044444 k( 46) = ( 0.1000000 0.5516535 -0.0000000), wk = 0.0022222 k( 47) = ( 0.1000000 0.5516535 0.1527499), wk = 0.0044444 k( 48) = ( 0.1000000 0.5516535 0.3054998), wk = 0.0044444 k( 49) = ( 0.1000000 0.5516535 0.4582496), wk = 0.0044444 k( 50) = ( 0.1000000 0.5516535 0.6109995), wk = 0.0044444 k( 51) = ( 0.1000000 0.6993204 -0.0000000), wk = 0.0022222 k( 52) = ( 0.1000000 0.6993204 0.1527499), wk = 0.0044444 k( 53) = ( 0.1000000 0.6993204 0.3054998), wk = 0.0044444 k( 54) = ( 0.1000000 0.6993204 0.4582496), wk = 0.0044444 k( 55) = ( 0.1000000 0.6993204 0.6109995), wk = 0.0044444 k( 56) = ( 0.1000000 -0.6296810 0.0000000), wk = 0.0022222 k( 57) = ( 0.1000000 -0.6296810 0.1527499), wk = 0.0044444 k( 58) = ( 0.1000000 -0.6296810 0.3054998), wk = 0.0044444 k( 59) = ( 0.1000000 -0.6296810 0.4582496), wk = 0.0044444 k( 60) = ( 0.1000000 -0.6296810 0.6109995), wk = 0.0044444 k( 61) = ( 0.1000000 -0.4820142 0.0000000), wk = 0.0022222 k( 62) = ( 0.1000000 -0.4820142 0.1527499), wk = 0.0044444 k( 63) = ( 0.1000000 -0.4820142 0.3054998), wk = 0.0044444 k( 64) = ( 0.1000000 -0.4820142 0.4582496), wk = 0.0044444 k( 65) = ( 0.1000000 -0.4820142 0.6109995), wk = 0.0044444 k( 66) = ( 0.1000000 -0.3343474 0.0000000), wk = 0.0022222 k( 67) = ( 0.1000000 -0.3343474 0.1527499), wk = 0.0044444 k( 68) = ( 0.1000000 -0.3343474 0.3054998), wk = 0.0044444 k( 69) = ( 0.1000000 -0.3343474 0.4582496), wk = 0.0044444 k( 70) = ( 0.1000000 -0.3343474 0.6109995), wk = 0.0044444 k( 71) = ( 0.1000000 -0.1866806 0.0000000), wk = 0.0022222 k( 72) = ( 0.1000000 -0.1866806 0.1527499), wk = 0.0044444 k( 73) = ( 0.1000000 -0.1866806 0.3054998), wk = 0.0044444 k( 74) = ( 0.1000000 -0.1866806 0.4582496), wk = 0.0044444 k( 75) = ( 0.1000000 -0.1866806 0.6109995), wk = 0.0044444 k( 76) = ( 0.1000000 -0.0390137 -0.0000000), wk = 0.0022222 k( 77) = ( 0.1000000 -0.0390137 0.1527499), wk = 0.0044444 k( 78) = ( 0.1000000 -0.0390137 0.3054998), wk = 0.0044444 k( 79) = ( 0.1000000 -0.0390137 0.4582496), wk = 0.0044444 k( 80) = ( 0.1000000 -0.0390137 0.6109995), wk = 0.0044444 k( 81) = ( 0.2000000 0.2173061 -0.0000000), wk = 0.0022222 k( 82) = ( 0.2000000 0.2173061 0.1527499), wk = 0.0044444 k( 83) = ( 0.2000000 0.2173061 0.3054998), wk = 0.0044444 k( 84) = ( 0.2000000 0.2173061 0.4582496), wk = 0.0044444 k( 85) = ( 0.2000000 0.2173061 0.6109995), wk = 0.0044444 k( 86) = ( 0.2000000 0.3649730 -0.0000000), wk = 0.0022222 k( 87) = ( 0.2000000 0.3649730 0.1527499), wk = 0.0044444 k( 88) = ( 0.2000000 0.3649730 0.3054998), wk = 0.0044444 k( 89) = ( 0.2000000 0.3649730 0.4582496), wk = 0.0044444 k( 90) = ( 0.2000000 0.3649730 0.6109995), wk = 0.0044444 k( 91) = ( 0.2000000 0.5126398 -0.0000000), wk = 0.0022222 k( 92) = ( 0.2000000 0.5126398 0.1527499), wk = 0.0044444 k( 93) = ( 0.2000000 0.5126398 0.3054998), wk = 0.0044444 k( 94) = ( 0.2000000 0.5126398 0.4582496), wk = 0.0044444 k( 95) = ( 0.2000000 0.5126398 0.6109995), wk = 0.0044444 k( 96) = ( 0.2000000 0.6603066 -0.0000000), wk = 0.0022222 k( 97) = ( 0.2000000 0.6603066 0.1527499), wk = 0.0044444 k( 98) = ( 0.2000000 0.6603066 0.3054998), wk = 0.0044444 k( 99) = ( 0.2000000 0.6603066 0.4582496), wk = 0.0044444 k( 100) = ( 0.2000000 0.6603066 0.6109995), wk = 0.0044444 k( 101) = ( 0.2000000 0.8079734 -0.0000000), wk = 0.0022222 k( 102) = ( 0.2000000 0.8079734 0.1527499), wk = 0.0044444 k( 103) = ( 0.2000000 0.8079734 0.3054998), wk = 0.0044444 k( 104) = ( 0.2000000 0.8079734 0.4582496), wk = 0.0044444 k( 105) = ( 0.2000000 0.8079734 0.6109995), wk = 0.0044444 k( 106) = ( 0.2000000 -0.5210280 0.0000000), wk = 0.0022222 k( 107) = ( 0.2000000 -0.5210280 0.1527499), wk = 0.0044444 k( 108) = ( 0.2000000 -0.5210280 0.3054998), wk = 0.0044444 k( 109) = ( 0.2000000 -0.5210280 0.4582496), wk = 0.0044444 k( 110) = ( 0.2000000 -0.5210280 0.6109995), wk = 0.0044444 k( 111) = ( 0.2000000 -0.3733611 0.0000000), wk = 0.0022222 k( 112) = ( 0.2000000 -0.3733611 0.1527499), wk = 0.0044444 k( 113) = ( 0.2000000 -0.3733611 0.3054998), wk = 0.0044444 k( 114) = ( 0.2000000 -0.3733611 0.4582496), wk = 0.0044444 k( 115) = ( 0.2000000 -0.3733611 0.6109995), wk = 0.0044444 k( 116) = ( 0.2000000 -0.2256943 0.0000000), wk = 0.0022222 k( 117) = ( 0.2000000 -0.2256943 0.1527499), wk = 0.0044444 k( 118) = ( 0.2000000 -0.2256943 0.3054998), wk = 0.0044444 k( 119) = ( 0.2000000 -0.2256943 0.4582496), wk = 0.0044444 k( 120) = ( 0.2000000 -0.2256943 0.6109995), wk = 0.0044444 k( 121) = ( 0.2000000 -0.0780275 -0.0000000), wk = 0.0022222 k( 122) = ( 0.2000000 -0.0780275 0.1527499), wk = 0.0044444 k( 123) = ( 0.2000000 -0.0780275 0.3054998), wk = 0.0044444 k( 124) = ( 0.2000000 -0.0780275 0.4582496), wk = 0.0044444 k( 125) = ( 0.2000000 -0.0780275 0.6109995), wk = 0.0044444 k( 126) = ( 0.2000000 0.0696393 -0.0000000), wk = 0.0022222 k( 127) = ( 0.2000000 0.0696393 0.1527499), wk = 0.0044444 k( 128) = ( 0.2000000 0.0696393 0.3054998), wk = 0.0044444 k( 129) = ( 0.2000000 0.0696393 0.4582496), wk = 0.0044444 k( 130) = ( 0.2000000 0.0696393 0.6109995), wk = 0.0044444 k( 131) = ( 0.3000000 0.3259592 -0.0000000), wk = 0.0022222 k( 132) = ( 0.3000000 0.3259592 0.1527499), wk = 0.0044444 k( 133) = ( 0.3000000 0.3259592 0.3054998), wk = 0.0044444 k( 134) = ( 0.3000000 0.3259592 0.4582496), wk = 0.0044444 k( 135) = ( 0.3000000 0.3259592 0.6109995), wk = 0.0044444 k( 136) = ( 0.3000000 0.4736260 -0.0000000), wk = 0.0022222 k( 137) = ( 0.3000000 0.4736260 0.1527499), wk = 0.0044444 k( 138) = ( 0.3000000 0.4736260 0.3054998), wk = 0.0044444 k( 139) = ( 0.3000000 0.4736260 0.4582496), wk = 0.0044444 k( 140) = ( 0.3000000 0.4736260 0.6109995), wk = 0.0044444 k( 141) = ( 0.3000000 0.6212929 -0.0000000), wk = 0.0022222 k( 142) = ( 0.3000000 0.6212929 0.1527499), wk = 0.0044444 k( 143) = ( 0.3000000 0.6212929 0.3054998), wk = 0.0044444 k( 144) = ( 0.3000000 0.6212929 0.4582496), wk = 0.0044444 k( 145) = ( 0.3000000 0.6212929 0.6109995), wk = 0.0044444 k( 146) = ( 0.3000000 0.7689597 -0.0000000), wk = 0.0022222 k( 147) = ( 0.3000000 0.7689597 0.1527499), wk = 0.0044444 k( 148) = ( 0.3000000 0.7689597 0.3054998), wk = 0.0044444 k( 149) = ( 0.3000000 0.7689597 0.4582496), wk = 0.0044444 k( 150) = ( 0.3000000 0.7689597 0.6109995), wk = 0.0044444 k( 151) = ( 0.3000000 0.9166265 -0.0000000), wk = 0.0022222 k( 152) = ( 0.3000000 0.9166265 0.1527499), wk = 0.0044444 k( 153) = ( 0.3000000 0.9166265 0.3054998), wk = 0.0044444 k( 154) = ( 0.3000000 0.9166265 0.4582496), wk = 0.0044444 k( 155) = ( 0.3000000 0.9166265 0.6109995), wk = 0.0044444 k( 156) = ( 0.3000000 -0.4123749 0.0000000), wk = 0.0022222 k( 157) = ( 0.3000000 -0.4123749 0.1527499), wk = 0.0044444 k( 158) = ( 0.3000000 -0.4123749 0.3054998), wk = 0.0044444 k( 159) = ( 0.3000000 -0.4123749 0.4582496), wk = 0.0044444 k( 160) = ( 0.3000000 -0.4123749 0.6109995), wk = 0.0044444 k( 161) = ( 0.3000000 -0.2647081 0.0000000), wk = 0.0022222 k( 162) = ( 0.3000000 -0.2647081 0.1527499), wk = 0.0044444 k( 163) = ( 0.3000000 -0.2647081 0.3054998), wk = 0.0044444 k( 164) = ( 0.3000000 -0.2647081 0.4582496), wk = 0.0044444 k( 165) = ( 0.3000000 -0.2647081 0.6109995), wk = 0.0044444 k( 166) = ( 0.3000000 -0.1170412 0.0000000), wk = 0.0022222 k( 167) = ( 0.3000000 -0.1170412 0.1527499), wk = 0.0044444 k( 168) = ( 0.3000000 -0.1170412 0.3054998), wk = 0.0044444 k( 169) = ( 0.3000000 -0.1170412 0.4582496), wk = 0.0044444 k( 170) = ( 0.3000000 -0.1170412 0.6109995), wk = 0.0044444 k( 171) = ( 0.3000000 0.0306256 -0.0000000), wk = 0.0022222 k( 172) = ( 0.3000000 0.0306256 0.1527499), wk = 0.0044444 k( 173) = ( 0.3000000 0.0306256 0.3054998), wk = 0.0044444 k( 174) = ( 0.3000000 0.0306256 0.4582496), wk = 0.0044444 k( 175) = ( 0.3000000 0.0306256 0.6109995), wk = 0.0044444 k( 176) = ( 0.3000000 0.1782924 -0.0000000), wk = 0.0022222 k( 177) = ( 0.3000000 0.1782924 0.1527499), wk = 0.0044444 k( 178) = ( 0.3000000 0.1782924 0.3054998), wk = 0.0044444 k( 179) = ( 0.3000000 0.1782924 0.4582496), wk = 0.0044444 k( 180) = ( 0.3000000 0.1782924 0.6109995), wk = 0.0044444 k( 181) = ( 0.4000000 0.4346123 -0.0000000), wk = 0.0022222 k( 182) = ( 0.4000000 0.4346123 0.1527499), wk = 0.0044444 k( 183) = ( 0.4000000 0.4346123 0.3054998), wk = 0.0044444 k( 184) = ( 0.4000000 0.4346123 0.4582496), wk = 0.0044444 k( 185) = ( 0.4000000 0.4346123 0.6109995), wk = 0.0044444 k( 186) = ( 0.4000000 0.5822791 -0.0000000), wk = 0.0022222 k( 187) = ( 0.4000000 0.5822791 0.1527499), wk = 0.0044444 k( 188) = ( 0.4000000 0.5822791 0.3054998), wk = 0.0044444 k( 189) = ( 0.4000000 0.5822791 0.4582496), wk = 0.0044444 k( 190) = ( 0.4000000 0.5822791 0.6109995), wk = 0.0044444 k( 191) = ( 0.4000000 0.7299459 -0.0000000), wk = 0.0022222 k( 192) = ( 0.4000000 0.7299459 0.1527499), wk = 0.0044444 k( 193) = ( 0.4000000 0.7299459 0.3054998), wk = 0.0044444 k( 194) = ( 0.4000000 0.7299459 0.4582496), wk = 0.0044444 k( 195) = ( 0.4000000 0.7299459 0.6109995), wk = 0.0044444 k( 196) = ( 0.4000000 0.8776127 -0.0000000), wk = 0.0022222 k( 197) = ( 0.4000000 0.8776127 0.1527499), wk = 0.0044444 k( 198) = ( 0.4000000 0.8776127 0.3054998), wk = 0.0044444 k( 199) = ( 0.4000000 0.8776127 0.4582496), wk = 0.0044444 k( 200) = ( 0.4000000 0.8776127 0.6109995), wk = 0.0044444 k( 201) = ( 0.4000000 1.0252796 -0.0000000), wk = 0.0022222 k( 202) = ( 0.4000000 1.0252796 0.1527499), wk = 0.0044444 k( 203) = ( 0.4000000 1.0252796 0.3054998), wk = 0.0044444 k( 204) = ( 0.4000000 1.0252796 0.4582496), wk = 0.0044444 k( 205) = ( 0.4000000 1.0252796 0.6109995), wk = 0.0044444 k( 206) = ( 0.4000000 -0.3037218 0.0000000), wk = 0.0022222 k( 207) = ( 0.4000000 -0.3037218 0.1527499), wk = 0.0044444 k( 208) = ( 0.4000000 -0.3037218 0.3054998), wk = 0.0044444 k( 209) = ( 0.4000000 -0.3037218 0.4582496), wk = 0.0044444 k( 210) = ( 0.4000000 -0.3037218 0.6109995), wk = 0.0044444 k( 211) = ( 0.4000000 -0.1560550 -0.0000000), wk = 0.0022222 k( 212) = ( 0.4000000 -0.1560550 0.1527499), wk = 0.0044444 k( 213) = ( 0.4000000 -0.1560550 0.3054998), wk = 0.0044444 k( 214) = ( 0.4000000 -0.1560550 0.4582496), wk = 0.0044444 k( 215) = ( 0.4000000 -0.1560550 0.6109995), wk = 0.0044444 k( 216) = ( 0.4000000 -0.0083882 -0.0000000), wk = 0.0022222 k( 217) = ( 0.4000000 -0.0083882 0.1527499), wk = 0.0044444 k( 218) = ( 0.4000000 -0.0083882 0.3054998), wk = 0.0044444 k( 219) = ( 0.4000000 -0.0083882 0.4582496), wk = 0.0044444 k( 220) = ( 0.4000000 -0.0083882 0.6109995), wk = 0.0044444 k( 221) = ( 0.4000000 0.1392786 -0.0000000), wk = 0.0022222 k( 222) = ( 0.4000000 0.1392786 0.1527499), wk = 0.0044444 k( 223) = ( 0.4000000 0.1392786 0.3054998), wk = 0.0044444 k( 224) = ( 0.4000000 0.1392786 0.4582496), wk = 0.0044444 k( 225) = ( 0.4000000 0.1392786 0.6109995), wk = 0.0044444 k( 226) = ( 0.4000000 0.2869455 -0.0000000), wk = 0.0022222 k( 227) = ( 0.4000000 0.2869455 0.1527499), wk = 0.0044444 k( 228) = ( 0.4000000 0.2869455 0.3054998), wk = 0.0044444 k( 229) = ( 0.4000000 0.2869455 0.4582496), wk = 0.0044444 k( 230) = ( 0.4000000 0.2869455 0.6109995), wk = 0.0044444 k( 231) = ( -0.5000000 -0.5432654 0.0000000), wk = 0.0011111 k( 232) = ( -0.5000000 -0.5432654 0.1527499), wk = 0.0022222 k( 233) = ( -0.5000000 -0.5432654 0.3054998), wk = 0.0022222 k( 234) = ( -0.5000000 -0.5432654 0.4582496), wk = 0.0022222 k( 235) = ( -0.5000000 -0.5432654 0.6109995), wk = 0.0022222 k( 236) = ( -0.5000000 -0.3955985 0.0000000), wk = 0.0022222 k( 237) = ( -0.5000000 -0.3955985 0.1527499), wk = 0.0044444 k( 238) = ( -0.5000000 -0.3955985 0.3054998), wk = 0.0044444 k( 239) = ( -0.5000000 -0.3955985 0.4582496), wk = 0.0044444 k( 240) = ( -0.5000000 -0.3955985 0.6109995), wk = 0.0044444 k( 241) = ( -0.5000000 -0.2479317 0.0000000), wk = 0.0022222 k( 242) = ( -0.5000000 -0.2479317 0.1527499), wk = 0.0044444 k( 243) = ( -0.5000000 -0.2479317 0.3054998), wk = 0.0044444 k( 244) = ( -0.5000000 -0.2479317 0.4582496), wk = 0.0044444 k( 245) = ( -0.5000000 -0.2479317 0.6109995), wk = 0.0044444 k( 246) = ( -0.5000000 -0.1002649 0.0000000), wk = 0.0022222 k( 247) = ( -0.5000000 -0.1002649 0.1527499), wk = 0.0044444 k( 248) = ( -0.5000000 -0.1002649 0.3054998), wk = 0.0044444 k( 249) = ( -0.5000000 -0.1002649 0.4582496), wk = 0.0044444 k( 250) = ( -0.5000000 -0.1002649 0.6109995), wk = 0.0044444 k( 251) = ( -0.5000000 0.0474019 0.0000000), wk = 0.0022222 k( 252) = ( -0.5000000 0.0474019 0.1527499), wk = 0.0044444 k( 253) = ( -0.5000000 0.0474019 0.3054998), wk = 0.0044444 k( 254) = ( -0.5000000 0.0474019 0.4582496), wk = 0.0044444 k( 255) = ( -0.5000000 0.0474019 0.6109995), wk = 0.0044444 k( 256) = ( -0.5000000 -1.2815995 0.0000000), wk = 0.0011111 k( 257) = ( -0.5000000 -1.2815995 0.1527499), wk = 0.0022222 k( 258) = ( -0.5000000 -1.2815995 0.3054998), wk = 0.0022222 k( 259) = ( -0.5000000 -1.2815995 0.4582496), wk = 0.0022222 k( 260) = ( -0.5000000 -1.2815995 0.6109995), wk = 0.0022222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011111 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0022222 k( 6) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0022222 k( 7) = ( 0.0000000 0.1000000 0.1111111), wk = 0.0044444 k( 8) = ( 0.0000000 0.1000000 0.2222222), wk = 0.0044444 k( 9) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0044444 k( 10) = ( 0.0000000 0.1000000 0.4444444), wk = 0.0044444 k( 11) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0022222 k( 12) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0044444 k( 13) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0044444 k( 14) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0044444 k( 15) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0044444 k( 16) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0022222 k( 17) = ( 0.0000000 0.3000000 0.1111111), wk = 0.0044444 k( 18) = ( 0.0000000 0.3000000 0.2222222), wk = 0.0044444 k( 19) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0044444 k( 20) = ( 0.0000000 0.3000000 0.4444444), wk = 0.0044444 k( 21) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0022222 k( 22) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0044444 k( 23) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0044444 k( 24) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0044444 k( 25) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0044444 k( 26) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0011111 k( 27) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0022222 k( 28) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0022222 k( 29) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0022222 k( 30) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0022222 k( 31) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0022222 k( 32) = ( 0.1000000 0.0000000 0.1111111), wk = 0.0044444 k( 33) = ( 0.1000000 0.0000000 0.2222222), wk = 0.0044444 k( 34) = ( 0.1000000 0.0000000 0.3333333), wk = 0.0044444 k( 35) = ( 0.1000000 0.0000000 0.4444444), wk = 0.0044444 k( 36) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0022222 k( 37) = ( 0.1000000 0.1000000 0.1111111), wk = 0.0044444 k( 38) = ( 0.1000000 0.1000000 0.2222222), wk = 0.0044444 k( 39) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0044444 k( 40) = ( 0.1000000 0.1000000 0.4444444), wk = 0.0044444 k( 41) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0022222 k( 42) = ( 0.1000000 0.2000000 0.1111111), wk = 0.0044444 k( 43) = ( 0.1000000 0.2000000 0.2222222), wk = 0.0044444 k( 44) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0044444 k( 45) = ( 0.1000000 0.2000000 0.4444444), wk = 0.0044444 k( 46) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0022222 k( 47) = ( 0.1000000 0.3000000 0.1111111), wk = 0.0044444 k( 48) = ( 0.1000000 0.3000000 0.2222222), wk = 0.0044444 k( 49) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0044444 k( 50) = ( 0.1000000 0.3000000 0.4444444), wk = 0.0044444 k( 51) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0022222 k( 52) = ( 0.1000000 0.4000000 0.1111111), wk = 0.0044444 k( 53) = ( 0.1000000 0.4000000 0.2222222), wk = 0.0044444 k( 54) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0044444 k( 55) = ( 0.1000000 0.4000000 0.4444444), wk = 0.0044444 k( 56) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0022222 k( 57) = ( 0.1000000 -0.5000000 0.1111111), wk = 0.0044444 k( 58) = ( 0.1000000 -0.5000000 0.2222222), wk = 0.0044444 k( 59) = ( 0.1000000 -0.5000000 0.3333333), wk = 0.0044444 k( 60) = ( 0.1000000 -0.5000000 0.4444444), wk = 0.0044444 k( 61) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0022222 k( 62) = ( 0.1000000 -0.4000000 0.1111111), wk = 0.0044444 k( 63) = ( 0.1000000 -0.4000000 0.2222222), wk = 0.0044444 k( 64) = ( 0.1000000 -0.4000000 0.3333333), wk = 0.0044444 k( 65) = ( 0.1000000 -0.4000000 0.4444444), wk = 0.0044444 k( 66) = ( 0.1000000 -0.3000000 -0.0000000), wk = 0.0022222 k( 67) = ( 0.1000000 -0.3000000 0.1111111), wk = 0.0044444 k( 68) = ( 0.1000000 -0.3000000 0.2222222), wk = 0.0044444 k( 69) = ( 0.1000000 -0.3000000 0.3333333), wk = 0.0044444 k( 70) = ( 0.1000000 -0.3000000 0.4444444), wk = 0.0044444 k( 71) = ( 0.1000000 -0.2000000 -0.0000000), wk = 0.0022222 k( 72) = ( 0.1000000 -0.2000000 0.1111111), wk = 0.0044444 k( 73) = ( 0.1000000 -0.2000000 0.2222222), wk = 0.0044444 k( 74) = ( 0.1000000 -0.2000000 0.3333333), wk = 0.0044444 k( 75) = ( 0.1000000 -0.2000000 0.4444444), wk = 0.0044444 k( 76) = ( 0.1000000 -0.1000000 -0.0000000), wk = 0.0022222 k( 77) = ( 0.1000000 -0.1000000 0.1111111), wk = 0.0044444 k( 78) = ( 0.1000000 -0.1000000 0.2222222), wk = 0.0044444 k( 79) = ( 0.1000000 -0.1000000 0.3333333), wk = 0.0044444 k( 80) = ( 0.1000000 -0.1000000 0.4444444), wk = 0.0044444 k( 81) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0022222 k( 82) = ( 0.2000000 0.0000000 0.1111111), wk = 0.0044444 k( 83) = ( 0.2000000 0.0000000 0.2222222), wk = 0.0044444 k( 84) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0044444 k( 85) = ( 0.2000000 0.0000000 0.4444444), wk = 0.0044444 k( 86) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0022222 k( 87) = ( 0.2000000 0.1000000 0.1111111), wk = 0.0044444 k( 88) = ( 0.2000000 0.1000000 0.2222222), wk = 0.0044444 k( 89) = ( 0.2000000 0.1000000 0.3333333), wk = 0.0044444 k( 90) = ( 0.2000000 0.1000000 0.4444444), wk = 0.0044444 k( 91) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0022222 k( 92) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0044444 k( 93) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0044444 k( 94) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0044444 k( 95) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0044444 k( 96) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0022222 k( 97) = ( 0.2000000 0.3000000 0.1111111), wk = 0.0044444 k( 98) = ( 0.2000000 0.3000000 0.2222222), wk = 0.0044444 k( 99) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0044444 k( 100) = ( 0.2000000 0.3000000 0.4444444), wk = 0.0044444 k( 101) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0022222 k( 102) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0044444 k( 103) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0044444 k( 104) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0044444 k( 105) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0044444 k( 106) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0022222 k( 107) = ( 0.2000000 -0.5000000 0.1111111), wk = 0.0044444 k( 108) = ( 0.2000000 -0.5000000 0.2222222), wk = 0.0044444 k( 109) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0044444 k( 110) = ( 0.2000000 -0.5000000 0.4444444), wk = 0.0044444 k( 111) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0022222 k( 112) = ( 0.2000000 -0.4000000 0.1111111), wk = 0.0044444 k( 113) = ( 0.2000000 -0.4000000 0.2222222), wk = 0.0044444 k( 114) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0044444 k( 115) = ( 0.2000000 -0.4000000 0.4444444), wk = 0.0044444 k( 116) = ( 0.2000000 -0.3000000 -0.0000000), wk = 0.0022222 k( 117) = ( 0.2000000 -0.3000000 0.1111111), wk = 0.0044444 k( 118) = ( 0.2000000 -0.3000000 0.2222222), wk = 0.0044444 k( 119) = ( 0.2000000 -0.3000000 0.3333333), wk = 0.0044444 k( 120) = ( 0.2000000 -0.3000000 0.4444444), wk = 0.0044444 k( 121) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0022222 k( 122) = ( 0.2000000 -0.2000000 0.1111111), wk = 0.0044444 k( 123) = ( 0.2000000 -0.2000000 0.2222222), wk = 0.0044444 k( 124) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0044444 k( 125) = ( 0.2000000 -0.2000000 0.4444444), wk = 0.0044444 k( 126) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0022222 k( 127) = ( 0.2000000 -0.1000000 0.1111111), wk = 0.0044444 k( 128) = ( 0.2000000 -0.1000000 0.2222222), wk = 0.0044444 k( 129) = ( 0.2000000 -0.1000000 0.3333333), wk = 0.0044444 k( 130) = ( 0.2000000 -0.1000000 0.4444444), wk = 0.0044444 k( 131) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0022222 k( 132) = ( 0.3000000 0.0000000 0.1111111), wk = 0.0044444 k( 133) = ( 0.3000000 0.0000000 0.2222222), wk = 0.0044444 k( 134) = ( 0.3000000 0.0000000 0.3333333), wk = 0.0044444 k( 135) = ( 0.3000000 0.0000000 0.4444444), wk = 0.0044444 k( 136) = ( 0.3000000 0.1000000 0.0000000), wk = 0.0022222 k( 137) = ( 0.3000000 0.1000000 0.1111111), wk = 0.0044444 k( 138) = ( 0.3000000 0.1000000 0.2222222), wk = 0.0044444 k( 139) = ( 0.3000000 0.1000000 0.3333333), wk = 0.0044444 k( 140) = ( 0.3000000 0.1000000 0.4444444), wk = 0.0044444 k( 141) = ( 0.3000000 0.2000000 0.0000000), wk = 0.0022222 k( 142) = ( 0.3000000 0.2000000 0.1111111), wk = 0.0044444 k( 143) = ( 0.3000000 0.2000000 0.2222222), wk = 0.0044444 k( 144) = ( 0.3000000 0.2000000 0.3333333), wk = 0.0044444 k( 145) = ( 0.3000000 0.2000000 0.4444444), wk = 0.0044444 k( 146) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0022222 k( 147) = ( 0.3000000 0.3000000 0.1111111), wk = 0.0044444 k( 148) = ( 0.3000000 0.3000000 0.2222222), wk = 0.0044444 k( 149) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0044444 k( 150) = ( 0.3000000 0.3000000 0.4444444), wk = 0.0044444 k( 151) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0022222 k( 152) = ( 0.3000000 0.4000000 0.1111111), wk = 0.0044444 k( 153) = ( 0.3000000 0.4000000 0.2222222), wk = 0.0044444 k( 154) = ( 0.3000000 0.4000000 0.3333333), wk = 0.0044444 k( 155) = ( 0.3000000 0.4000000 0.4444444), wk = 0.0044444 k( 156) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0022222 k( 157) = ( 0.3000000 -0.5000000 0.1111111), wk = 0.0044444 k( 158) = ( 0.3000000 -0.5000000 0.2222222), wk = 0.0044444 k( 159) = ( 0.3000000 -0.5000000 0.3333333), wk = 0.0044444 k( 160) = ( 0.3000000 -0.5000000 0.4444444), wk = 0.0044444 k( 161) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0022222 k( 162) = ( 0.3000000 -0.4000000 0.1111111), wk = 0.0044444 k( 163) = ( 0.3000000 -0.4000000 0.2222222), wk = 0.0044444 k( 164) = ( 0.3000000 -0.4000000 0.3333333), wk = 0.0044444 k( 165) = ( 0.3000000 -0.4000000 0.4444444), wk = 0.0044444 k( 166) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0022222 k( 167) = ( 0.3000000 -0.3000000 0.1111111), wk = 0.0044444 k( 168) = ( 0.3000000 -0.3000000 0.2222222), wk = 0.0044444 k( 169) = ( 0.3000000 -0.3000000 0.3333333), wk = 0.0044444 k( 170) = ( 0.3000000 -0.3000000 0.4444444), wk = 0.0044444 k( 171) = ( 0.3000000 -0.2000000 0.0000000), wk = 0.0022222 k( 172) = ( 0.3000000 -0.2000000 0.1111111), wk = 0.0044444 k( 173) = ( 0.3000000 -0.2000000 0.2222222), wk = 0.0044444 k( 174) = ( 0.3000000 -0.2000000 0.3333333), wk = 0.0044444 k( 175) = ( 0.3000000 -0.2000000 0.4444444), wk = 0.0044444 k( 176) = ( 0.3000000 -0.1000000 0.0000000), wk = 0.0022222 k( 177) = ( 0.3000000 -0.1000000 0.1111111), wk = 0.0044444 k( 178) = ( 0.3000000 -0.1000000 0.2222222), wk = 0.0044444 k( 179) = ( 0.3000000 -0.1000000 0.3333333), wk = 0.0044444 k( 180) = ( 0.3000000 -0.1000000 0.4444444), wk = 0.0044444 k( 181) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0022222 k( 182) = ( 0.4000000 0.0000000 0.1111111), wk = 0.0044444 k( 183) = ( 0.4000000 0.0000000 0.2222222), wk = 0.0044444 k( 184) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0044444 k( 185) = ( 0.4000000 0.0000000 0.4444444), wk = 0.0044444 k( 186) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0022222 k( 187) = ( 0.4000000 0.1000000 0.1111111), wk = 0.0044444 k( 188) = ( 0.4000000 0.1000000 0.2222222), wk = 0.0044444 k( 189) = ( 0.4000000 0.1000000 0.3333333), wk = 0.0044444 k( 190) = ( 0.4000000 0.1000000 0.4444444), wk = 0.0044444 k( 191) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0022222 k( 192) = ( 0.4000000 0.2000000 0.1111111), wk = 0.0044444 k( 193) = ( 0.4000000 0.2000000 0.2222222), wk = 0.0044444 k( 194) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0044444 k( 195) = ( 0.4000000 0.2000000 0.4444444), wk = 0.0044444 k( 196) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0022222 k( 197) = ( 0.4000000 0.3000000 0.1111111), wk = 0.0044444 k( 198) = ( 0.4000000 0.3000000 0.2222222), wk = 0.0044444 k( 199) = ( 0.4000000 0.3000000 0.3333333), wk = 0.0044444 k( 200) = ( 0.4000000 0.3000000 0.4444444), wk = 0.0044444 k( 201) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0022222 k( 202) = ( 0.4000000 0.4000000 0.1111111), wk = 0.0044444 k( 203) = ( 0.4000000 0.4000000 0.2222222), wk = 0.0044444 k( 204) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0044444 k( 205) = ( 0.4000000 0.4000000 0.4444444), wk = 0.0044444 k( 206) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0022222 k( 207) = ( 0.4000000 -0.5000000 0.1111111), wk = 0.0044444 k( 208) = ( 0.4000000 -0.5000000 0.2222222), wk = 0.0044444 k( 209) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0044444 k( 210) = ( 0.4000000 -0.5000000 0.4444444), wk = 0.0044444 k( 211) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0022222 k( 212) = ( 0.4000000 -0.4000000 0.1111111), wk = 0.0044444 k( 213) = ( 0.4000000 -0.4000000 0.2222222), wk = 0.0044444 k( 214) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0044444 k( 215) = ( 0.4000000 -0.4000000 0.4444444), wk = 0.0044444 k( 216) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0022222 k( 217) = ( 0.4000000 -0.3000000 0.1111111), wk = 0.0044444 k( 218) = ( 0.4000000 -0.3000000 0.2222222), wk = 0.0044444 k( 219) = ( 0.4000000 -0.3000000 0.3333333), wk = 0.0044444 k( 220) = ( 0.4000000 -0.3000000 0.4444444), wk = 0.0044444 k( 221) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0022222 k( 222) = ( 0.4000000 -0.2000000 0.1111111), wk = 0.0044444 k( 223) = ( 0.4000000 -0.2000000 0.2222222), wk = 0.0044444 k( 224) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0044444 k( 225) = ( 0.4000000 -0.2000000 0.4444444), wk = 0.0044444 k( 226) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0022222 k( 227) = ( 0.4000000 -0.1000000 0.1111111), wk = 0.0044444 k( 228) = ( 0.4000000 -0.1000000 0.2222222), wk = 0.0044444 k( 229) = ( 0.4000000 -0.1000000 0.3333333), wk = 0.0044444 k( 230) = ( 0.4000000 -0.1000000 0.4444444), wk = 0.0044444 k( 231) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0011111 k( 232) = ( -0.5000000 -0.0000000 0.1111111), wk = 0.0022222 k( 233) = ( -0.5000000 -0.0000000 0.2222222), wk = 0.0022222 k( 234) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0022222 k( 235) = ( -0.5000000 -0.0000000 0.4444444), wk = 0.0022222 k( 236) = ( -0.5000000 0.1000000 -0.0000000), wk = 0.0022222 k( 237) = ( -0.5000000 0.1000000 0.1111111), wk = 0.0044444 k( 238) = ( -0.5000000 0.1000000 0.2222222), wk = 0.0044444 k( 239) = ( -0.5000000 0.1000000 0.3333333), wk = 0.0044444 k( 240) = ( -0.5000000 0.1000000 0.4444444), wk = 0.0044444 k( 241) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0022222 k( 242) = ( -0.5000000 0.2000000 0.1111111), wk = 0.0044444 k( 243) = ( -0.5000000 0.2000000 0.2222222), wk = 0.0044444 k( 244) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0044444 k( 245) = ( -0.5000000 0.2000000 0.4444444), wk = 0.0044444 k( 246) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0022222 k( 247) = ( -0.5000000 0.3000000 0.1111111), wk = 0.0044444 k( 248) = ( -0.5000000 0.3000000 0.2222222), wk = 0.0044444 k( 249) = ( -0.5000000 0.3000000 0.3333333), wk = 0.0044444 k( 250) = ( -0.5000000 0.3000000 0.4444444), wk = 0.0044444 k( 251) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0022222 k( 252) = ( -0.5000000 0.4000000 0.1111111), wk = 0.0044444 k( 253) = ( -0.5000000 0.4000000 0.2222222), wk = 0.0044444 k( 254) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0044444 k( 255) = ( -0.5000000 0.4000000 0.4444444), wk = 0.0044444 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0011111 k( 257) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0022222 k( 258) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0022222 k( 259) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0022222 k( 260) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0022222 Dense grid: 21957 G-vectors FFT dimensions: ( 45, 45, 36) Smooth grid: 9311 G-vectors FFT dimensions: ( 36, 36, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 78, 30) NL pseudopotentials 0.06 Mb ( 39, 96) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 610) G-vector shells 0.00 Mb ( 319) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 78, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 96, 2, 30) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 21.99836, renormalised to 22.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 27.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 13.3 secs total energy = -134.54353593 Ry Harris-Foulkes estimate = -135.33175377 Ry estimated scf accuracy < 0.95222832 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 3.0 total cpu time spent up to now is 24.2 secs total energy = -133.62255758 Ry Harris-Foulkes estimate = -136.73436389 Ry estimated scf accuracy < 11.81121244 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 3.0 total cpu time spent up to now is 33.9 secs total energy = -135.16874102 Ry Harris-Foulkes estimate = -135.17594400 Ry estimated scf accuracy < 0.03520308 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.7 total cpu time spent up to now is 42.8 secs total energy = -135.17419339 Ry Harris-Foulkes estimate = -135.17705357 Ry estimated scf accuracy < 0.01065859 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 50.0 secs total energy = -135.17553790 Ry Harris-Foulkes estimate = -135.17558928 Ry estimated scf accuracy < 0.00012976 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-07, avg # of iterations = 4.0 total cpu time spent up to now is 62.6 secs total energy = -135.17563871 Ry Harris-Foulkes estimate = -135.17570439 Ry estimated scf accuracy < 0.00027098 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 69.9 secs total energy = -135.17566038 Ry Harris-Foulkes estimate = -135.17566265 Ry estimated scf accuracy < 0.00000960 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 78.5 secs total energy = -135.17566225 Ry Harris-Foulkes estimate = -135.17566241 Ry estimated scf accuracy < 0.00000044 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.3 total cpu time spent up to now is 88.6 secs total energy = -135.17566244 Ry Harris-Foulkes estimate = -135.17566248 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-10, avg # of iterations = 1.2 total cpu time spent up to now is 95.0 secs total energy = -135.17566245 Ry Harris-Foulkes estimate = -135.17566245 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-11, avg # of iterations = 2.6 total cpu time spent up to now is 102.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1165 PWs) bands (ev): 0.3826 0.3826 7.1668 7.1668 10.0541 10.0541 10.3032 10.3032 10.3586 10.3586 10.5083 10.5083 11.8801 11.8801 12.5016 12.5016 12.8400 12.8400 13.0587 13.0587 13.3725 13.3725 13.7804 13.7804 14.0924 14.0924 16.9659 16.9659 17.7901 17.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9547 0.9547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1527 ( 1170 PWs) bands (ev): 0.5610 0.5610 7.2946 7.2946 9.3052 9.3052 10.1515 10.1515 10.2895 10.2895 11.0178 11.0178 11.7374 11.7374 12.2071 12.2071 12.9769 12.9769 13.1012 13.1012 13.4734 13.4734 13.7578 13.7578 14.2281 14.2281 16.9466 16.9466 17.8752 17.8752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3055 ( 1168 PWs) bands (ev): 1.0882 1.0882 7.3747 7.3747 8.1436 8.1436 10.1656 10.1656 10.4043 10.4043 11.2393 11.2393 11.3613 11.3613 11.6057 11.6057 13.2718 13.2718 13.3017 13.3017 13.6276 13.6276 13.7377 13.7377 14.5357 14.5357 16.7804 16.7804 18.1587 18.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4582 ( 1158 PWs) bands (ev): 1.9413 1.9413 6.0126 6.0126 8.5184 8.5184 10.1122 10.1122 10.6860 10.6860 10.8274 10.8274 10.9919 10.9919 11.2432 11.2432 13.5790 13.5790 13.6108 13.6108 13.7585 13.7585 13.8005 13.8005 14.8899 14.8899 16.3787 16.3787 18.7066 18.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.8279 0.8279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6110 ( 1164 PWs) bands (ev): 3.0846 3.0846 4.4685 4.4685 9.2787 9.2787 10.0781 10.0781 10.2140 10.2140 10.5081 10.5081 10.9716 10.9716 11.1395 11.1395 13.7941 13.7941 13.8173 13.8173 13.8705 13.8705 13.9120 13.9120 15.2823 15.2823 15.8103 15.8103 19.5496 19.5496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8852 0.8852 0.5833 0.5833 0.0272 0.0272 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1477-0.0000 ( 1171 PWs) bands (ev): 0.5438 0.5438 7.2249 7.2249 9.2728 9.2728 10.3432 10.3432 10.4877 10.4877 10.9497 10.9497 12.0586 12.0586 12.3326 12.3326 12.4691 12.4691 12.7165 12.7165 13.6807 13.6807 14.0586 14.0586 14.3675 14.3675 16.8468 16.8468 17.3241 17.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1477 0.1527 ( 1178 PWs) bands (ev): 0.7196 0.7196 7.3491 7.3491 9.2425 9.2425 9.4739 9.4739 10.8581 10.8581 10.9514 10.9514 11.8646 11.8646 11.9846 11.9846 12.7515 12.7515 12.9717 12.9717 13.6863 13.6863 14.0784 14.0784 14.3633 14.3633 16.9132 16.9132 17.3801 17.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1477 0.3055 ( 1169 PWs) bands (ev): 1.2390 1.2390 7.4211 7.4211 8.1847 8.1847 9.6091 9.6091 10.7302 10.7302 11.0817 11.0817 11.4479 11.4479 11.5218 11.5218 13.1187 13.1187 13.3445 13.3445 13.7216 13.7216 13.9642 13.9642 14.6694 14.6694 16.8448 16.8448 17.6326 17.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1477 0.4582 ( 1165 PWs) bands (ev): 2.0789 2.0789 6.0826 6.0826 8.5423 8.5423 9.8603 9.8603 10.6516 10.6516 10.8532 10.8532 10.8914 10.8914 11.2765 11.2765 13.4736 13.4736 13.6630 13.6630 13.7949 13.7949 13.9532 13.9532 15.0390 15.0390 16.4688 16.4688 18.1836 18.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8790 0.8790 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1477 0.6110 ( 1171 PWs) bands (ev): 3.2036 3.2036 4.5644 4.5644 9.2718 9.2718 9.9986 9.9986 10.1590 10.1590 10.4413 10.4413 10.9403 10.9403 11.1241 11.1241 13.7402 13.7402 13.8304 13.8304 13.9129 13.9129 13.9775 13.9775 15.4040 15.4040 15.9065 15.9065 19.0240 19.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.3475 0.3475 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2953-0.0000 ( 1168 PWs) bands (ev): 1.0076 1.0076 7.2962 7.2962 8.5239 8.5239 10.3035 10.3035 10.3774 10.3774 11.1459 11.1459 11.8804 11.8804 12.3081 12.3081 12.4764 12.4764 12.6993 12.6993 13.4144 13.4144 14.1883 14.1883 15.3401 15.3401 15.9863 15.9863 16.9669 16.9669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2953 0.1527 ( 1169 PWs) bands (ev): 1.1754 1.1754 7.4190 7.4190 8.6044 8.6044 9.4561 9.4561 10.6326 10.6326 11.0470 11.0470 11.7161 11.7161 12.0862 12.0862 12.5893 12.5893 13.0710 13.0710 13.4999 13.4999 14.3997 14.3997 14.9345 14.9345 16.3151 16.3151 16.9932 16.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2953 0.3055 ( 1169 PWs) bands (ev): 1.6707 1.6707 7.5190 7.5190 8.2099 8.2099 9.0445 9.0445 10.7168 10.7168 10.7807 10.7807 11.3364 11.3364 11.6425 11.6425 13.0139 13.0139 13.4399 13.4399 13.6907 13.6907 14.4342 14.4342 14.9333 14.9333 16.6765 16.6765 17.0276 17.0276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2953 0.4582 ( 1173 PWs) bands (ev): 2.4701 2.4701 6.2708 6.2708 8.5491 8.5491 9.4348 9.4348 10.4213 10.4213 10.6412 10.6412 10.9523 10.9523 11.3278 11.3278 13.3943 13.3943 13.6934 13.6934 13.8647 13.8647 14.1705 14.1705 15.3931 15.3931 16.6245 16.6245 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0412 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2953 0.6110 ( 1179 PWs) bands (ev): 3.5389 3.5389 4.8309 4.8309 9.2138 9.2138 9.7740 9.7740 9.9884 9.9884 10.2725 10.2725 10.9400 10.9400 11.1203 11.1203 13.6839 13.6839 13.8261 13.8261 13.9669 13.9669 14.0620 14.0620 15.6926 15.6926 16.1204 16.1204 18.1378 18.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4226 0.4226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4430-0.0000 ( 1162 PWs) bands (ev): 1.7032 1.7032 6.9529 6.9529 8.3993 8.3993 9.9333 9.9333 10.1419 10.1419 11.0965 11.0965 11.7186 11.7186 12.2933 12.2933 12.4883 12.4883 13.0409 13.0409 13.2477 13.2477 14.1703 14.1703 14.9772 14.9772 16.1471 16.1471 16.8349 16.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4430 0.1527 ( 1172 PWs) bands (ev): 1.8569 1.8569 7.0990 7.0990 8.4535 8.4535 9.4129 9.4129 10.1993 10.1993 10.9396 10.9396 11.5789 11.5789 12.0497 12.0497 12.7525 12.7525 13.1543 13.1543 13.4263 13.4263 14.4260 14.4260 14.8208 14.8208 16.1548 16.1548 16.9172 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4430 0.3055 ( 1171 PWs) bands (ev): 2.3097 2.3097 7.4114 7.4114 8.0637 8.0637 8.9840 8.9840 10.3310 10.3310 10.5521 10.5521 11.2648 11.2648 11.6774 11.6774 13.1083 13.1083 13.3895 13.3895 13.7312 13.7312 14.5008 14.5008 15.0652 15.0652 16.1778 16.1778 17.1693 17.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4430 0.4582 ( 1179 PWs) bands (ev): 3.0401 3.0401 6.5043 6.5043 8.3037 8.3037 9.2851 9.2851 10.1068 10.1068 10.3517 10.3517 11.0201 11.0201 11.3646 11.3646 13.4102 13.4102 13.6334 13.6334 13.9281 13.9281 14.2453 14.2453 15.7172 15.7172 16.1647 16.1647 17.4333 17.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4430 0.6110 ( 1182 PWs) bands (ev): 4.0168 4.0168 5.1976 5.1976 8.9886 8.9886 9.5530 9.5530 9.7404 9.7404 10.0840 10.0840 11.0235 11.0235 11.1645 11.1645 13.6547 13.6547 13.7844 13.7844 13.9799 13.9799 14.1048 14.1048 15.9467 15.9467 16.1172 16.1172 17.6771 17.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9401 0.9401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5907-0.0000 ( 1167 PWs) bands (ev): 2.4549 2.4549 6.3121 6.3121 8.7618 8.7618 9.6188 9.6188 9.6687 9.6687 10.9936 10.9936 11.5654 11.5654 12.1666 12.1666 12.8036 12.8036 13.0036 13.0036 13.5399 13.5399 14.0170 14.0170 14.2768 14.2768 16.6061 16.6061 16.7958 16.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5907 0.1527 ( 1168 PWs) bands (ev): 2.5879 2.5879 6.4797 6.4797 8.7490 8.7490 9.2808 9.2808 9.7860 9.7860 10.7671 10.7671 11.4649 11.4649 11.9584 11.9584 13.0348 13.0348 13.1017 13.1017 13.5932 13.5932 14.2320 14.2320 14.2763 14.2763 16.5070 16.5070 16.8756 16.8756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5907 0.3055 ( 1176 PWs) bands (ev): 2.9815 2.9815 6.9104 6.9104 8.1012 8.1012 9.2442 9.2442 9.9439 9.9439 10.3194 10.3194 11.2116 11.2116 11.6253 11.6253 13.2970 13.2970 13.3789 13.3789 13.7622 13.7622 14.1599 14.1599 14.8340 14.8340 16.4251 16.4251 17.0888 17.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5907 0.4582 ( 1179 PWs) bands (ev): 3.6214 3.6214 6.6487 6.6487 7.9324 7.9324 9.4212 9.4212 9.8122 9.8122 10.1134 10.1134 11.0403 11.0403 11.3639 11.3639 13.5286 13.5286 13.6003 13.6003 13.8926 13.8926 14.1339 14.1339 15.4045 15.4045 16.3591 16.3591 17.4195 17.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5907 0.6110 ( 1185 PWs) bands (ev): 4.4855 4.4855 5.5338 5.5338 8.6592 8.6592 9.3018 9.3018 9.6522 9.6522 9.9402 9.9402 11.1161 11.1161 11.2240 11.2240 13.6968 13.6968 13.7589 13.7589 13.9117 13.9117 14.0793 14.0793 15.7790 15.7790 16.0835 16.0835 17.6145 17.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9903 0.9903 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7383 0.0000 ( 1162 PWs) bands (ev): 2.8376 2.8376 5.9675 5.9675 9.0935 9.0935 9.3309 9.3309 9.5056 9.5056 10.8804 10.8804 11.4999 11.4999 12.0870 12.0870 13.0245 13.0245 13.0836 13.0836 13.7281 13.7281 13.8780 13.8780 13.9269 13.9269 16.7336 16.7336 16.7982 16.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0159 0.0159 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7383 0.1527 ( 1170 PWs) bands (ev): 2.9560 2.9560 6.1478 6.1478 8.9411 8.9411 9.2479 9.2479 9.5644 9.5644 10.6599 10.6599 11.4187 11.4187 11.9029 11.9029 13.1178 13.1178 13.2360 13.2360 13.7210 13.7210 13.9220 13.9220 14.1431 14.1431 16.6697 16.6697 16.8346 16.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7383 0.3055 ( 1174 PWs) bands (ev): 3.3101 3.3101 6.6206 6.6206 8.1422 8.1422 9.5379 9.5379 9.6321 9.6321 10.2134 10.2134 11.1928 11.1928 11.5815 11.5815 13.2843 13.2843 13.6258 13.6258 13.7370 13.7370 13.9080 13.9080 14.6800 14.6800 16.6927 16.6927 16.9178 16.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7383 0.4582 ( 1184 PWs) bands (ev): 3.8951 3.8951 6.6526 6.6526 7.7946 7.7946 9.5339 9.5339 9.6837 9.6837 9.9997 9.9997 11.0339 11.0339 11.3526 11.3526 13.5333 13.5333 13.7574 13.7574 13.8297 13.8297 13.9910 13.9910 15.2062 15.2062 16.7483 16.7483 16.9949 16.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.3593 0.3593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7383 0.6110 ( 1178 PWs) bands (ev): 4.6966 4.6966 5.6728 5.6728 8.5020 8.5020 9.1717 9.1717 9.6495 9.6495 9.8863 9.8863 11.1514 11.1514 11.2513 11.2513 13.7655 13.7655 13.7850 13.7850 13.8295 13.8295 14.0194 14.0194 15.6218 15.6218 16.1028 16.1028 17.4821 17.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9843 0.9843 0.9377 0.9377 0.3637 0.3637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1087-0.0000 ( 1171 PWs) bands (ev): 0.5438 0.5438 7.2249 7.2249 9.2728 9.2728 10.3432 10.3432 10.4877 10.4877 10.9497 10.9497 12.0586 12.0586 12.3326 12.3326 12.4691 12.4691 12.7165 12.7165 13.6807 13.6807 14.0586 14.0586 14.3675 14.3675 16.8468 16.8468 17.3241 17.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1087 0.1527 ( 1178 PWs) bands (ev): 0.7196 0.7196 7.3491 7.3491 9.2425 9.2425 9.4739 9.4739 10.8581 10.8581 10.9514 10.9514 11.8646 11.8646 11.9846 11.9846 12.7515 12.7515 12.9717 12.9717 13.6863 13.6863 14.0784 14.0784 14.3633 14.3633 16.9132 16.9132 17.3801 17.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1087 0.3055 ( 1169 PWs) bands (ev): 1.2390 1.2390 7.4211 7.4211 8.1847 8.1847 9.6091 9.6091 10.7302 10.7302 11.0817 11.0817 11.4479 11.4479 11.5218 11.5218 13.1187 13.1187 13.3445 13.3445 13.7216 13.7216 13.9642 13.9642 14.6694 14.6694 16.8448 16.8448 17.6326 17.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1087 0.4582 ( 1165 PWs) bands (ev): 2.0789 2.0789 6.0826 6.0826 8.5423 8.5423 9.8603 9.8603 10.6516 10.6516 10.8532 10.8532 10.8914 10.8914 11.2765 11.2765 13.4736 13.4736 13.6630 13.6630 13.7949 13.7949 13.9532 13.9532 15.0390 15.0390 16.4688 16.4688 18.1836 18.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8790 0.8790 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1087 0.6110 ( 1171 PWs) bands (ev): 3.2036 3.2036 4.5644 4.5644 9.2718 9.2718 9.9986 9.9986 10.1590 10.1590 10.4413 10.4413 10.9403 10.9403 11.1241 11.1241 13.7402 13.7402 13.8304 13.8304 13.9129 13.9129 13.9775 13.9775 15.4040 15.4040 15.9065 15.9065 19.0240 19.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.3475 0.3475 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2563-0.0000 ( 1180 PWs) bands (ev): 0.9400 0.9400 7.6311 7.6311 8.2364 8.2364 10.3393 10.3393 10.3951 10.3951 11.3544 11.3544 11.8410 11.8410 12.3022 12.3022 12.3785 12.3785 12.6284 12.6284 13.4694 13.4694 14.2622 14.2622 15.2833 15.2833 16.1914 16.1914 16.7256 16.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2563 0.1527 ( 1171 PWs) bands (ev): 1.1092 1.1092 7.7138 7.7138 8.3653 8.3653 9.4655 9.4655 10.6735 10.6735 11.1884 11.1884 11.7024 11.7024 11.9742 11.9742 12.6573 12.6573 12.9732 12.9732 13.5351 13.5351 14.5260 14.5260 14.9109 14.9109 16.5003 16.5003 16.7357 16.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2563 0.3055 ( 1175 PWs) bands (ev): 1.6085 1.6085 7.5520 7.5520 8.5438 8.5438 8.7263 8.7263 10.7359 10.7359 10.8742 10.8742 11.4305 11.4305 11.4579 11.4579 13.1336 13.1336 13.3459 13.3459 13.6831 13.6831 14.4491 14.4491 15.1529 15.1529 16.7625 16.7625 16.8498 16.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2563 0.4582 ( 1168 PWs) bands (ev): 2.4144 2.4144 6.2398 6.2398 8.8156 8.8156 9.2288 9.2288 10.5478 10.5478 10.5784 10.5784 10.9891 10.9891 11.2233 11.2233 13.5127 13.5127 13.6672 13.6672 13.8302 13.8302 14.2009 14.2009 15.6686 15.6686 16.6779 16.6779 17.2828 17.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3505 0.3505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2563 0.6110 ( 1178 PWs) bands (ev): 3.4915 3.4915 4.7924 4.7924 9.3713 9.3713 9.6835 9.6835 10.1011 10.1011 10.2288 10.2288 10.8995 10.8995 11.0573 11.0573 13.7802 13.7802 13.8640 13.8640 13.9525 13.9525 14.0862 14.0862 15.9092 15.9092 16.2656 16.2656 18.1620 18.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9553 0.9553 0.0433 0.0433 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4040-0.0000 ( 1170 PWs) bands (ev): 1.5922 1.5922 7.2098 7.2098 8.2035 8.2035 10.0415 10.0415 10.1220 10.1220 11.4334 11.4334 11.7942 11.7942 12.1293 12.1293 12.3177 12.3177 13.1206 13.1206 13.1734 13.1734 14.2832 14.2832 15.2067 15.2067 16.1678 16.1678 16.4965 16.4965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4040 0.1527 ( 1171 PWs) bands (ev): 1.7482 1.7482 7.3638 7.3638 8.2199 8.2199 9.4988 9.4988 10.1927 10.1927 11.2027 11.2027 11.6498 11.6498 11.9110 11.9110 12.6843 12.6843 13.2000 13.2000 13.3456 13.3456 14.6192 14.6192 14.9936 14.9936 16.2743 16.2743 16.5329 16.5329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4040 0.3055 ( 1173 PWs) bands (ev): 2.2080 2.2080 7.6458 7.6458 7.9260 7.9260 8.9323 8.9323 10.3086 10.3086 10.7611 10.7611 11.3631 11.3631 11.5363 11.5363 13.1831 13.1831 13.4008 13.4008 13.6150 13.6150 14.5968 14.5968 15.4709 15.4709 16.3187 16.3187 16.8157 16.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4040 0.4582 ( 1177 PWs) bands (ev): 2.9488 2.9488 6.4629 6.4629 8.4997 8.4997 9.1106 9.1106 10.2611 10.2611 10.3534 10.3534 11.0997 11.0997 11.2428 11.2428 13.5553 13.5553 13.6565 13.6565 13.8298 13.8298 14.2804 14.2804 16.2420 16.2420 16.4582 16.4582 17.1093 17.1093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3577 0.3577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4040 0.6110 ( 1193 PWs) bands (ev): 3.9383 3.9383 5.1339 5.1339 9.1698 9.1698 9.4066 9.4066 9.9349 9.9349 10.0420 10.0420 10.9960 10.9960 11.0903 11.0903 13.7962 13.7962 13.8486 13.8486 13.9630 13.9630 14.0847 14.0847 16.2370 16.2370 16.4930 16.4930 17.6908 17.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8685 0.8685 0.1229 0.1229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5517-0.0000 ( 1165 PWs) bands (ev): 2.3518 2.3518 6.3950 6.3950 8.8338 8.8338 9.5284 9.5284 9.6841 9.6841 11.2692 11.2692 11.6699 11.6699 12.3063 12.3063 12.4320 12.4320 12.9038 12.9038 13.4904 13.4904 14.1847 14.1847 14.4100 14.4100 16.6560 16.6560 16.7024 16.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5517 0.1527 ( 1162 PWs) bands (ev): 2.4873 2.4873 6.5715 6.5715 8.6876 8.6876 9.4085 9.4085 9.6821 9.6821 10.9998 10.9998 11.5688 11.5688 11.9375 11.9375 12.8799 12.8799 13.0246 13.0246 13.5356 13.5356 14.3672 14.3672 14.4747 14.4747 16.5978 16.5978 16.7439 16.7439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5517 0.3055 ( 1174 PWs) bands (ev): 2.8881 2.8881 7.0487 7.0487 7.9438 7.9438 9.2709 9.2709 9.9338 9.9338 10.5222 10.5222 11.2903 11.2903 11.5786 11.5786 13.2761 13.2761 13.3624 13.3624 13.6638 13.6638 14.2512 14.2512 15.1081 15.1081 16.6310 16.6310 16.9211 16.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5517 0.4582 ( 1177 PWs) bands (ev): 3.5383 3.5383 6.6523 6.6523 7.9316 7.9316 9.2938 9.2938 10.0549 10.0549 10.1216 10.1216 11.1007 11.1007 11.3104 11.3104 13.5717 13.5717 13.6370 13.6370 13.8602 13.8602 14.1070 14.1070 15.6705 15.6705 16.7903 16.7903 17.2468 17.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0563 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5517 0.6110 ( 1184 PWs) bands (ev): 4.4149 4.4149 5.4812 5.4812 8.7230 8.7230 9.2511 9.2511 9.7902 9.7902 9.9375 9.9375 11.1170 11.1170 11.1836 11.1836 13.7682 13.7682 13.8034 13.8034 13.9460 13.9460 14.0086 14.0086 15.9772 15.9772 16.3632 16.3632 17.6341 17.6341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.7946 0.7946 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6993-0.0000 ( 1164 PWs) bands (ev): 2.8326 2.8326 6.0212 6.0212 8.7485 8.7485 9.4934 9.4934 9.5514 9.5514 10.9972 10.9972 11.5815 11.5815 12.1488 12.1488 12.8557 12.8557 12.9700 12.9700 13.6803 13.6803 13.9696 13.9696 13.9897 13.9897 16.7388 16.7388 16.9438 16.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6993 0.1527 ( 1168 PWs) bands (ev): 2.9513 2.9513 6.2048 6.2048 8.6826 8.6826 9.2672 9.2672 9.6546 9.6546 10.7748 10.7748 11.4988 11.4988 11.9256 11.9256 12.9549 12.9549 13.1860 13.1860 13.6842 13.6842 13.9574 13.9574 14.2359 14.2359 16.6455 16.6455 17.0101 17.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6993 0.3055 ( 1177 PWs) bands (ev): 3.3063 3.3063 6.6936 6.6936 8.0443 8.0443 9.2854 9.2854 9.7915 9.7915 10.3408 10.3408 11.2578 11.2578 11.5740 11.5740 13.1955 13.1955 13.5791 13.5791 13.7262 13.7262 13.9230 13.9230 14.7428 14.7428 16.6112 16.6112 17.1634 17.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6993 0.4582 ( 1178 PWs) bands (ev): 3.8926 3.8926 6.6960 6.6960 7.7539 7.7539 9.2803 9.2803 9.9285 9.9285 10.0135 10.0135 11.0760 11.0760 11.3414 11.3414 13.4901 13.4901 13.7426 13.7426 13.8535 13.8535 13.9438 13.9438 15.2310 15.2310 16.6271 16.6271 17.2412 17.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0891 0.0891 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.6993 0.6110 ( 1180 PWs) bands (ev): 4.6964 4.6964 5.6789 5.6789 8.4866 8.4866 9.0701 9.0701 9.7564 9.7564 9.9130 9.9130 11.1624 11.1624 11.2471 11.2471 13.7556 13.7556 13.7811 13.7811 13.8181 13.8181 13.9887 13.9887 15.6164 15.6164 16.0832 16.0832 17.4911 17.4911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.9525 0.9525 0.5680 0.5680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6297 0.0000 ( 1164 PWs) bands (ev): 2.5860 2.5860 6.3201 6.3201 8.2880 8.2880 9.5288 9.5288 10.0165 10.0165 10.8672 10.8672 11.6321 11.6321 12.0461 12.0461 12.9752 12.9752 13.0426 13.0426 13.6319 13.6319 13.8808 13.8808 14.0706 14.0706 16.5140 16.5140 17.1604 17.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6297 0.1527 ( 1166 PWs) bands (ev): 2.7157 2.7157 6.4830 6.4830 8.3831 8.3831 9.1826 9.1826 10.0514 10.0514 10.6793 10.6793 11.5004 11.5004 11.9260 11.9260 13.0236 13.0236 13.1859 13.1859 13.6810 13.6810 14.0252 14.0252 14.1445 14.1445 16.4099 16.4099 17.2399 17.2399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6297 0.3055 ( 1175 PWs) bands (ev): 3.1003 3.1003 6.8956 6.8956 8.1345 8.1345 8.8801 8.8801 10.1005 10.1005 10.2879 10.2879 11.2406 11.2406 11.6387 11.6387 13.1894 13.1894 13.4196 13.4196 13.8057 13.8057 14.0826 14.0826 14.5894 14.5894 16.2809 16.2809 17.4440 17.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7657 0.7657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6297 0.4582 ( 1180 PWs) bands (ev): 3.7280 3.7280 6.6892 6.6892 7.9257 7.9257 9.1227 9.1227 9.8895 9.8895 10.1411 10.1411 11.0777 11.0777 11.3899 11.3899 13.3999 13.3999 13.6169 13.6169 13.8149 13.8149 14.1879 14.1879 15.0704 15.0704 16.1312 16.1312 17.6685 17.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6250 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6297 0.6110 ( 1180 PWs) bands (ev): 4.5783 4.5783 5.6101 5.6101 8.5666 8.5666 9.0727 9.0727 9.7672 9.7672 9.9828 9.9828 11.1507 11.1507 11.2613 11.2613 13.6211 13.6211 13.7262 13.7262 13.8240 13.8240 14.0758 14.0758 15.4736 15.4736 15.8273 15.8273 17.6191 17.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.4610 0.4610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4820 0.0000 ( 1162 PWs) bands (ev): 1.8985 1.8985 6.6744 6.6744 8.3912 8.3912 9.7673 9.7673 10.2386 10.2386 10.8583 10.8583 11.7957 11.7957 12.1498 12.1498 12.8357 12.8357 12.9806 12.9806 13.3799 13.3799 13.9895 13.9895 14.6292 14.6292 16.0976 16.0976 17.3654 17.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4820 0.1527 ( 1165 PWs) bands (ev): 2.0477 2.0477 6.8259 6.8259 8.5034 8.5034 9.2583 9.2583 10.2805 10.2805 10.7491 10.7491 11.6003 11.6003 12.0629 12.0629 12.8810 12.8810 13.0985 13.0985 13.5646 13.5646 14.1720 14.1720 14.5472 14.5472 16.0595 16.0595 17.4269 17.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4820 0.3055 ( 1174 PWs) bands (ev): 2.4879 2.4879 7.2025 7.2025 8.1123 8.1123 8.8916 8.8916 10.3218 10.3218 10.4785 10.4785 11.2458 11.2458 11.7772 11.7772 13.0468 13.0468 13.3304 13.3304 13.8288 13.8288 14.4030 14.4030 14.6095 14.6095 16.0311 16.0311 17.5570 17.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3755 0.3755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4820 0.4582 ( 1182 PWs) bands (ev): 3.1994 3.1994 6.5832 6.5832 8.0642 8.0642 9.2790 9.2790 9.9833 9.9833 10.4048 10.4048 11.0325 11.0325 11.4865 11.4865 13.2430 13.2430 13.5835 13.5835 13.8606 13.8606 14.3223 14.3223 15.0720 15.0720 15.9720 15.9720 17.5514 17.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0547 0.0547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4820 0.6110 ( 1180 PWs) bands (ev): 4.1535 4.1535 5.3096 5.3096 8.7541 8.7541 9.3353 9.3353 9.8338 9.8338 10.1425 10.1425 11.1092 11.1092 11.2780 11.2780 13.4796 13.4796 13.6798 13.6798 13.8843 13.8843 14.1290 14.1290 15.4211 15.4211 15.7522 15.7522 17.6314 17.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3343 0.0000 ( 1165 PWs) bands (ev): 1.1980 1.1980 6.7487 6.7487 8.8956 8.8956 10.1150 10.1150 10.4582 10.4582 10.7651 10.7651 11.9999 11.9999 12.2399 12.2399 12.7082 12.7082 12.8664 12.8664 13.3302 13.3302 14.0173 14.0173 15.4547 15.4547 15.5218 15.5218 17.5305 17.5305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3343 0.1527 ( 1170 PWs) bands (ev): 1.3618 1.3618 6.9035 6.9035 8.9281 8.9281 9.4094 9.4094 10.5580 10.5580 10.8029 10.8029 11.7916 11.7916 12.2597 12.2597 12.5144 12.5144 13.1990 13.1990 13.4818 13.4818 14.1480 14.1480 14.9333 14.9333 15.9774 15.9774 17.5238 17.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3343 0.3055 ( 1169 PWs) bands (ev): 1.8452 1.8452 7.3031 7.3031 7.9466 7.9466 9.3471 9.3471 10.5761 10.5761 10.7115 10.7115 11.3366 11.3366 11.8656 11.8656 12.8480 12.8480 13.4421 13.4421 13.7804 13.7804 14.3483 14.3483 14.5949 14.5949 16.3772 16.3772 17.3939 17.3939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9548 0.9548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3343 0.4582 ( 1171 PWs) bands (ev): 2.6258 2.6258 6.3555 6.3555 8.0965 8.0965 9.6834 9.6834 10.2293 10.2293 10.7062 10.7062 10.9629 10.9629 11.5261 11.5261 13.1872 13.1872 13.6292 13.6292 13.8848 13.8848 14.1549 14.1549 14.8955 14.8955 16.3557 16.3557 17.4119 17.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3343 0.6110 ( 1177 PWs) bands (ev): 3.6706 3.6706 4.9366 4.9366 8.8893 8.8893 9.6483 9.6483 10.0226 10.0226 10.3505 10.3505 11.0657 11.0657 11.2807 11.2807 13.4639 13.4639 13.6897 13.6897 13.9072 13.9072 14.0451 14.0451 15.2415 15.2415 15.7525 15.7525 18.0787 18.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1867 0.0000 ( 1163 PWs) bands (ev): 0.6872 0.6872 6.8009 6.8009 9.4747 9.4747 10.3744 10.3744 10.4193 10.4193 10.8069 10.8069 12.0090 12.0090 12.3493 12.3493 12.6223 12.6223 12.8442 12.8442 13.5566 13.5566 13.8395 13.8395 14.6999 14.6999 16.6157 16.6157 17.4926 17.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2151 0.2151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1867 0.1527 ( 1168 PWs) bands (ev): 0.8601 0.8601 6.9558 6.9558 9.1544 9.1544 9.7563 9.7563 10.7575 10.7575 10.8396 10.8396 11.9522 11.9522 12.1424 12.1424 12.5861 12.5861 13.1640 13.1640 13.5840 13.5840 13.9022 13.9022 14.5510 14.5510 16.8336 16.8336 17.4191 17.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1867 0.3055 ( 1176 PWs) bands (ev): 1.3707 1.3707 7.3322 7.3322 7.8499 7.8499 9.8548 9.8548 10.6815 10.6815 10.9175 10.9175 11.5320 11.5320 11.7667 11.7667 12.8992 12.8992 13.5093 13.5093 13.6439 13.6439 13.9453 13.9453 14.5057 14.5057 17.0669 17.0669 17.3401 17.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.1867 0.4582 ( 1165 PWs) bands (ev): 2.1963 2.1963 6.1450 6.1450 8.1637 8.1637 10.0351 10.0351 10.4790 10.4790 10.8954 10.8954 10.9741 10.9741 11.4808 11.4808 13.2589 13.2589 13.6856 13.6856 13.7669 13.7669 13.9195 13.9195 14.7394 14.7394 16.4035 16.4035 18.0436 18.0436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9827 0.9827 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1867 0.6110 ( 1170 PWs) bands (ev): 3.3020 3.3020 4.6416 4.6416 9.0019 9.0019 9.8453 9.8453 10.2325 10.2325 10.5291 10.5291 11.0489 11.0489 11.2556 11.2556 13.5454 13.5454 13.7421 13.7421 13.8829 13.8829 13.9270 13.9270 15.0892 15.0892 15.6573 15.6573 18.9467 18.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0111 0.0111 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0390-0.0000 ( 1169 PWs) bands (ev): 0.4575 0.4575 6.9483 6.9483 9.9467 9.9467 10.3843 10.3843 10.4617 10.4617 10.5203 10.5203 11.8272 11.8272 12.5621 12.5621 12.7955 12.7955 13.0157 13.0157 13.4197 13.4197 13.7030 13.7030 14.2589 14.2589 17.2264 17.2264 17.4336 17.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0390 0.1527 ( 1163 PWs) bands (ev): 0.6344 0.6344 7.0949 7.0949 9.2140 9.2140 10.2901 10.2901 10.3290 10.3290 10.9638 10.9638 11.7593 11.7593 12.2620 12.2620 12.8954 12.8954 13.1117 13.1117 13.5395 13.5395 13.6914 13.6914 14.2881 14.2881 17.1798 17.1798 17.5711 17.5711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0390 0.3055 ( 1169 PWs) bands (ev): 1.1570 1.1570 7.3582 7.3582 7.9278 7.9278 10.2170 10.2170 10.4968 10.4968 11.0443 11.0443 11.5694 11.5694 11.6588 11.6588 13.1360 13.1360 13.3221 13.3221 13.6728 13.6728 13.7316 13.7316 14.4571 14.4571 16.9142 16.9142 17.9596 17.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0390 0.4582 ( 1163 PWs) bands (ev): 2.0027 2.0027 6.0452 6.0452 8.3123 8.3123 10.1707 10.1707 10.6201 10.6201 10.8401 10.8401 11.0433 11.0433 11.3793 11.3793 13.4140 13.4140 13.6026 13.6026 13.7471 13.7471 13.8381 13.8381 14.7453 14.7453 16.3610 16.3610 18.6017 18.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.2319 0.2319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0390 0.6110 ( 1160 PWs) bands (ev): 3.1359 3.1359 4.5086 4.5086 9.1312 9.1312 9.9720 9.9720 10.2729 10.2729 10.5639 10.5639 11.0289 11.0289 11.2105 11.2105 13.6562 13.6562 13.7998 13.7998 13.8541 13.8541 13.8898 13.8898 15.1174 15.1174 15.6798 15.6798 19.5005 19.5005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8347 0.8347 0.0855 0.0855 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2173-0.0000 ( 1168 PWs) bands (ev): 1.0076 1.0076 7.2962 7.2962 8.5239 8.5239 10.3035 10.3035 10.3774 10.3774 11.1459 11.1459 11.8804 11.8804 12.3081 12.3081 12.4764 12.4764 12.6993 12.6993 13.4144 13.4144 14.1883 14.1883 15.3401 15.3401 15.9863 15.9863 16.9669 16.9669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2173 0.1527 ( 1169 PWs) bands (ev): 1.1754 1.1754 7.4190 7.4190 8.6044 8.6044 9.4561 9.4561 10.6326 10.6326 11.0470 11.0470 11.7161 11.7161 12.0862 12.0862 12.5893 12.5893 13.0710 13.0710 13.4999 13.4999 14.3997 14.3997 14.9345 14.9345 16.3151 16.3151 16.9932 16.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2173 0.3055 ( 1169 PWs) bands (ev): 1.6707 1.6707 7.5190 7.5190 8.2099 8.2099 9.0445 9.0445 10.7168 10.7168 10.7807 10.7807 11.3364 11.3364 11.6425 11.6425 13.0139 13.0139 13.4399 13.4399 13.6907 13.6907 14.4342 14.4342 14.9333 14.9333 16.6765 16.6765 17.0276 17.0276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2173 0.4582 ( 1173 PWs) bands (ev): 2.4701 2.4701 6.2708 6.2708 8.5491 8.5491 9.4348 9.4348 10.4213 10.4213 10.6412 10.6412 10.9523 10.9523 11.3278 11.3278 13.3943 13.3943 13.6934 13.6934 13.8647 13.8647 14.1705 14.1705 15.3931 15.3931 16.6245 16.6245 17.3448 17.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0412 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2173 0.6110 ( 1179 PWs) bands (ev): 3.5389 3.5389 4.8309 4.8309 9.2138 9.2138 9.7740 9.7740 9.9884 9.9884 10.2725 10.2725 10.9400 10.9400 11.1203 11.1203 13.6839 13.6839 13.8261 13.8261 13.9669 13.9669 14.0620 14.0620 15.6926 15.6926 16.1204 16.1204 18.1378 18.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4226 0.4226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3650-0.0000 ( 1170 PWs) bands (ev): 1.5922 1.5922 7.2098 7.2098 8.2035 8.2035 10.0415 10.0415 10.1220 10.1220 11.4334 11.4334 11.7942 11.7942 12.1293 12.1293 12.3177 12.3177 13.1206 13.1206 13.1734 13.1734 14.2832 14.2832 15.2067 15.2067 16.1678 16.1678 16.4965 16.4965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3650 0.1527 ( 1171 PWs) bands (ev): 1.7482 1.7482 7.3638 7.3638 8.2199 8.2199 9.4988 9.4988 10.1927 10.1927 11.2027 11.2027 11.6498 11.6498 11.9110 11.9110 12.6843 12.6843 13.2000 13.2000 13.3456 13.3456 14.6192 14.6192 14.9936 14.9936 16.2743 16.2743 16.5329 16.5329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3650 0.3055 ( 1173 PWs) bands (ev): 2.2080 2.2080 7.6458 7.6458 7.9260 7.9260 8.9323 8.9323 10.3086 10.3086 10.7611 10.7611 11.3631 11.3631 11.5363 11.5363 13.1831 13.1831 13.4008 13.4008 13.6150 13.6150 14.5968 14.5968 15.4709 15.4709 16.3187 16.3187 16.8157 16.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3650 0.4582 ( 1177 PWs) bands (ev): 2.9488 2.9488 6.4629 6.4629 8.4997 8.4997 9.1106 9.1106 10.2611 10.2611 10.3534 10.3534 11.0997 11.0997 11.2428 11.2428 13.5553 13.5553 13.6565 13.6565 13.8298 13.8298 14.2804 14.2804 16.2420 16.2420 16.4582 16.4582 17.1093 17.1093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3577 0.3577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3650 0.6110 ( 1193 PWs) bands (ev): 3.9383 3.9383 5.1339 5.1339 9.1698 9.1698 9.4066 9.4066 9.9349 9.9349 10.0420 10.0420 10.9960 10.9960 11.0903 11.0903 13.7962 13.7962 13.8486 13.8486 13.9630 13.9630 14.0847 14.0847 16.2370 16.2370 16.4930 16.4930 17.6908 17.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8685 0.8685 0.1229 0.1229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5126-0.0000 ( 1160 PWs) bands (ev): 2.3131 2.3131 6.4468 6.4468 8.7592 8.7592 9.5367 9.5367 9.7042 9.7042 11.4251 11.4251 11.8400 11.8400 12.1362 12.1362 12.4305 12.4305 12.7978 12.7978 13.4833 13.4833 14.2512 14.2512 14.4483 14.4483 16.6784 16.6784 16.7223 16.7223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5126 0.1527 ( 1170 PWs) bands (ev): 2.4497 2.4497 6.6292 6.6292 8.5943 8.5943 9.4390 9.4390 9.6801 9.6801 11.1276 11.1276 11.7697 11.7697 11.7810 11.7810 12.8425 12.8425 12.9489 12.9489 13.5227 13.5227 14.4110 14.4110 14.5568 14.5568 16.6384 16.6384 16.7532 16.7532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5126 0.3055 ( 1173 PWs) bands (ev): 2.8531 2.8531 7.1526 7.1526 7.8290 7.8290 9.2349 9.2349 9.9400 9.9400 10.6401 10.6401 11.3931 11.3931 11.5061 11.5061 13.2539 13.2539 13.3506 13.3506 13.6242 13.6242 14.2909 14.2909 15.2106 15.2106 16.7357 16.7357 16.9501 16.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5126 0.4582 ( 1181 PWs) bands (ev): 3.5073 3.5073 6.6613 6.6613 7.9282 7.9282 9.2190 9.2190 10.0810 10.0810 10.2083 10.2083 11.1831 11.1831 11.2470 11.2470 13.5729 13.5729 13.7049 13.7049 13.7689 13.7689 14.1240 14.1240 15.7408 15.7408 17.1245 17.1245 17.3979 17.3979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9800 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5126 0.6110 ( 1185 PWs) bands (ev): 4.3889 4.3889 5.4628 5.4628 8.7452 8.7452 9.1963 9.1963 9.8942 9.8942 9.9261 9.9261 11.1352 11.1352 11.1549 11.1549 13.7995 13.7995 13.8585 13.8585 13.9104 13.9104 13.9736 13.9736 16.0311 16.0311 16.4825 16.4825 17.6520 17.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8383 0.8383 0.0633 0.0633 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6603-0.0000 ( 1156 PWs) bands (ev): 2.8247 2.8247 6.1169 6.1169 8.4193 8.4193 9.4784 9.4784 9.6726 9.6726 11.1785 11.1785 11.7540 11.7540 12.3366 12.3366 12.5815 12.5815 12.7011 12.7011 13.6399 13.6399 14.0124 14.0124 14.1219 14.1219 16.7348 16.7348 17.2535 17.2535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6603 0.1527 ( 1173 PWs) bands (ev): 2.9438 2.9438 6.3078 6.3078 8.3738 8.3738 9.2619 9.2619 9.7285 9.7285 10.9442 10.9442 11.6606 11.6606 11.9789 11.9789 12.6911 12.6911 13.0890 13.0890 13.6479 13.6479 13.9969 13.9969 14.3534 14.3534 16.6273 16.6273 17.3440 17.3440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6603 0.3055 ( 1183 PWs) bands (ev): 3.3000 3.3000 6.8413 6.8413 7.8480 7.8480 9.1162 9.1162 9.8456 9.8456 10.5140 10.5140 11.4078 11.4078 11.5309 11.5309 13.0472 13.0472 13.5255 13.5255 13.6957 13.6957 13.9523 13.9523 14.8269 14.8269 16.5538 16.5538 17.5904 17.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6603 0.4582 ( 1184 PWs) bands (ev): 3.8886 3.8886 6.7762 6.7762 7.6760 7.6760 9.0885 9.0885 10.0143 10.0143 10.1268 10.1268 11.1662 11.1662 11.3044 11.3044 13.4176 13.4176 13.7352 13.7352 13.8548 13.8548 13.8953 13.8953 15.2663 15.2663 16.5371 16.5371 17.5794 17.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0814 0.0814 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6603 0.6110 ( 1178 PWs) bands (ev): 4.6962 4.6962 5.6889 5.6889 8.4632 8.4632 8.9511 8.9511 9.8875 9.8875 9.9515 9.9515 11.1859 11.1859 11.2355 11.2355 13.7264 13.7264 13.7786 13.7786 13.8073 13.8073 13.9408 13.9408 15.6092 15.6092 16.0528 16.0528 17.5026 17.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9600 0.9600 0.7438 0.7438 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8080-0.0000 ( 1159 PWs) bands (ev): 2.6942 2.6942 6.4868 6.4868 7.6819 7.6819 9.4488 9.4488 10.2881 10.2881 10.9149 10.9149 11.8065 11.8065 12.0092 12.0092 12.8520 12.8520 12.9646 12.9646 13.7106 13.7106 13.8930 13.8930 13.9369 13.9369 16.4265 16.4265 17.7002 17.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0053 0.0053 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8080 0.1527 ( 1171 PWs) bands (ev): 2.8211 2.8211 6.6490 6.6490 7.7982 7.7982 9.1322 9.1322 10.2597 10.2597 10.7681 10.7681 11.5762 11.5762 12.0164 12.0164 12.7417 12.7417 13.2435 13.2435 13.7061 13.7061 13.8496 13.8496 14.1991 14.1991 16.3211 16.3211 17.7630 17.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1150 0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8080 0.3055 ( 1179 PWs) bands (ev): 3.1988 3.1988 7.0615 7.0615 7.9091 7.9091 8.5368 8.5368 10.1981 10.1981 10.4370 10.4370 11.3304 11.3304 11.6850 11.6850 12.9356 12.9356 13.5088 13.5088 13.7989 13.7989 13.9043 13.9043 14.5877 14.5877 16.1747 16.1747 17.8868 17.8868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8438 0.8438 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8080 0.4582 ( 1184 PWs) bands (ev): 3.8173 3.8173 6.7738 6.7738 7.9321 7.9321 8.6800 8.6800 10.0823 10.0823 10.1743 10.1743 11.1942 11.1942 11.3894 11.3894 13.2144 13.2144 13.6669 13.6669 13.7764 13.7764 14.0698 14.0698 14.9517 14.9517 15.9877 15.9877 17.8646 17.8646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8080 0.6110 ( 1178 PWs) bands (ev): 4.6585 4.6585 5.6834 5.6834 8.4978 8.4978 8.7877 8.7877 9.9377 9.9377 10.0496 10.0496 11.2102 11.2102 11.2811 11.2811 13.5345 13.5345 13.6990 13.6990 13.7653 13.7653 13.9682 13.9682 15.2809 15.2809 15.6402 15.6402 17.6242 17.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9846 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5210 0.0000 ( 1162 PWs) bands (ev): 2.1184 2.1184 6.4616 6.4616 8.0923 8.0923 9.6163 9.6163 10.4788 10.4788 10.8661 10.8661 11.8831 11.8831 11.9850 11.9850 12.9764 12.9764 13.0393 13.0393 13.5299 13.5299 13.8530 13.8530 14.2540 14.2540 16.0266 16.0266 17.9979 17.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0917 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5210 0.1527 ( 1163 PWs) bands (ev): 2.2621 2.2621 6.6222 6.6222 8.2248 8.2248 9.1578 9.1578 10.4950 10.4950 10.7661 10.7661 11.5858 11.5858 12.0751 12.0751 12.9414 12.9414 13.0843 13.0843 13.6585 13.6585 13.9441 13.9441 14.3336 14.3336 15.9596 15.9596 17.9977 17.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5210 0.3055 ( 1174 PWs) bands (ev): 2.6870 2.6870 7.0518 7.0518 8.1069 8.1069 8.5738 8.5738 10.4041 10.4041 10.5895 10.5895 11.2703 11.2703 11.8680 11.8680 12.9249 12.9249 13.3062 13.3062 13.7833 13.7833 14.1340 14.1340 14.5620 14.5620 15.8649 15.8649 17.8742 17.8742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9444 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5210 0.4582 ( 1182 PWs) bands (ev): 3.3764 3.3764 6.6821 6.6821 7.8472 7.8472 8.9593 8.9593 10.1097 10.1097 10.4600 10.4600 11.1576 11.1576 11.5975 11.5975 13.0228 13.0228 13.5560 13.5560 13.7203 13.7203 14.2889 14.2889 14.7689 14.7689 15.7273 15.7273 17.5552 17.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5210 0.6110 ( 1180 PWs) bands (ev): 4.3052 4.3052 5.4357 5.4357 8.5185 8.5185 8.9979 8.9979 10.0235 10.0235 10.2255 10.2255 11.2492 11.2492 11.3999 11.3999 13.2822 13.2822 13.5555 13.5555 13.7660 13.7660 14.0445 14.0445 15.0642 15.0642 15.4263 15.4263 17.5935 17.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3734 0.0000 ( 1160 PWs) bands (ev): 1.4688 1.4688 6.1894 6.1894 9.0689 9.0689 9.9196 9.9196 10.4547 10.4547 10.7295 10.7295 12.0149 12.0149 12.1994 12.1994 12.9173 12.9173 13.0386 13.0386 13.3665 13.3665 13.8426 13.8426 14.9526 14.9526 15.5818 15.5818 18.1952 18.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1785 0.1785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3734 0.1527 ( 1170 PWs) bands (ev): 1.6261 1.6261 6.3627 6.3627 9.1111 9.1111 9.2975 9.2975 10.5024 10.5024 10.7862 10.7862 11.8427 11.8427 12.2239 12.2239 12.6956 12.6956 13.1858 13.1858 13.5626 13.5626 13.9166 13.9166 14.8164 14.8164 15.7231 15.7231 18.0759 18.0759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3734 0.3055 ( 1172 PWs) bands (ev): 2.0908 2.0908 6.8606 6.8606 7.9161 7.9161 9.4527 9.4527 10.4527 10.4527 10.7988 10.7988 11.3931 11.3931 12.0313 12.0313 12.7622 12.7622 13.3272 13.3272 13.7882 13.7882 14.0345 14.0345 14.6378 14.6378 16.0342 16.0342 17.5909 17.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9225 0.9225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3734 0.4582 ( 1171 PWs) bands (ev): 2.8426 2.8426 6.4656 6.4656 7.6258 7.6258 9.6962 9.6962 10.1658 10.1658 10.7903 10.7903 11.1110 11.1110 11.7351 11.7351 12.9411 12.9411 13.5245 13.5245 13.7002 13.7002 14.1428 14.1428 14.6141 14.6141 15.9520 15.9520 17.3885 17.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3734 0.6110 ( 1179 PWs) bands (ev): 3.8516 3.8516 5.0792 5.0792 8.5134 8.5134 9.3306 9.3306 10.1979 10.1979 10.4653 10.4653 11.2830 11.2830 11.5001 11.5001 13.1547 13.1547 13.4438 13.4438 13.7853 13.7853 13.9959 13.9959 14.8653 14.8653 15.3432 15.3432 18.0231 18.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9362 0.9362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2257 0.0000 ( 1162 PWs) bands (ev): 0.9490 0.9490 6.1679 6.1679 9.7392 9.7392 10.2123 10.2123 10.5208 10.5208 10.6035 10.6035 11.9538 11.9538 12.4176 12.4176 12.8745 12.8745 12.9658 12.9658 13.4411 13.4411 13.7100 13.7100 15.0517 15.0517 15.9128 15.9128 18.1642 18.1642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2257 0.1527 ( 1166 PWs) bands (ev): 1.1161 1.1161 6.3429 6.3429 9.1749 9.1749 9.9787 9.9787 10.5993 10.5993 10.7623 10.7623 12.1198 12.1198 12.2580 12.2580 12.5279 12.5279 13.2645 13.2645 13.4594 13.4594 13.7878 13.7878 14.8091 14.8091 16.2302 16.2302 17.9458 17.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9241 0.9241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2257 0.3055 ( 1165 PWs) bands (ev): 1.6094 1.6094 6.8507 6.8507 7.7758 7.7758 10.1062 10.1062 10.5664 10.5664 10.8503 10.8503 11.6533 11.6533 12.0735 12.0735 12.6517 12.6517 13.4525 13.4525 13.6004 13.6004 13.8641 13.8641 14.5057 14.5057 16.7982 16.7982 17.3020 17.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0429 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2257 0.4582 ( 1168 PWs) bands (ev): 2.4069 2.4069 6.2412 6.2412 7.6363 7.6363 10.2306 10.2306 10.2752 10.2752 11.0022 11.0022 11.1197 11.1197 11.7430 11.7430 12.9573 12.9573 13.5507 13.5507 13.7338 13.7338 13.8441 13.8441 14.4639 14.4639 16.1181 16.1181 17.8572 17.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.1632 0.1632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2257 0.6110 ( 1166 PWs) bands (ev): 3.4761 3.4761 4.7742 4.7742 8.5938 8.5938 9.5456 9.5456 10.4178 10.4178 10.6891 10.6891 11.2372 11.2372 11.4722 11.4722 13.2158 13.2158 13.4956 13.4956 13.7866 13.7866 13.8849 13.8849 14.7142 14.7142 15.2743 15.2743 18.8461 18.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9301 0.9301 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0780-0.0000 ( 1149 PWs) bands (ev): 0.6706 0.6706 6.3923 6.3923 9.9611 9.9611 10.3525 10.3525 10.4631 10.4631 10.6639 10.6639 11.7826 11.7826 12.6954 12.6954 12.7543 12.7543 12.9635 12.9635 13.5138 13.5138 13.5610 13.5610 14.6413 14.6413 16.6732 16.6732 17.8673 17.8673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0780 0.1527 ( 1160 PWs) bands (ev): 0.8430 0.8430 6.5627 6.5627 9.1548 9.1548 10.4228 10.4228 10.4405 10.4405 10.8315 10.8315 11.8816 11.8816 12.4204 12.4204 12.7300 12.7300 13.0649 13.0649 13.5536 13.5536 13.6666 13.6666 14.5271 14.5271 16.9063 16.9063 17.6984 17.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0780 0.3055 ( 1159 PWs) bands (ev): 1.3521 1.3521 7.0540 7.0540 7.7127 7.7127 10.3647 10.3647 10.5657 10.5657 10.8938 10.8938 11.7940 11.7940 11.8518 11.8518 12.8451 12.8451 13.3238 13.3238 13.5941 13.5941 13.8123 13.8123 14.3924 14.3924 17.0866 17.0866 17.5100 17.5100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6689 0.6689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0780 0.4582 ( 1164 PWs) bands (ev): 2.1755 2.1755 6.1274 6.1274 7.8282 7.8282 10.3402 10.3402 10.4010 10.4010 10.9670 10.9670 11.1913 11.1913 11.6328 11.6328 13.0705 13.0705 13.5784 13.5784 13.7100 13.7100 13.8053 13.8053 14.4688 14.4688 16.1895 16.1895 18.3625 18.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7719 0.7719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0780 0.6110 ( 1162 PWs) bands (ev): 3.2791 3.2791 4.6178 4.6178 8.7657 8.7657 9.7079 9.7079 10.4440 10.4440 10.7241 10.7241 11.1629 11.1629 11.3851 11.3851 13.3593 13.3593 13.6289 13.6289 13.8015 13.8015 13.8471 13.8471 14.7623 14.7623 15.3475 15.3475 19.3859 19.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8164 0.8164 0.1351 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0696-0.0000 ( 1163 PWs) bands (ev): 0.6872 0.6872 6.8009 6.8009 9.4747 9.4747 10.3744 10.3744 10.4193 10.4193 10.8069 10.8069 12.0090 12.0090 12.3493 12.3493 12.6223 12.6223 12.8442 12.8442 13.5566 13.5566 13.8395 13.8395 14.6999 14.6999 16.6157 16.6157 17.4926 17.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2151 0.2151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0696 0.1527 ( 1168 PWs) bands (ev): 0.8601 0.8601 6.9558 6.9558 9.1544 9.1544 9.7563 9.7563 10.7575 10.7575 10.8396 10.8396 11.9522 11.9522 12.1424 12.1424 12.5861 12.5861 13.1640 13.1640 13.5840 13.5840 13.9022 13.9022 14.5510 14.5510 16.8336 16.8336 17.4191 17.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0696 0.3055 ( 1176 PWs) bands (ev): 1.3707 1.3707 7.3322 7.3322 7.8499 7.8499 9.8548 9.8548 10.6815 10.6815 10.9175 10.9175 11.5320 11.5320 11.7667 11.7667 12.8992 12.8992 13.5093 13.5093 13.6439 13.6439 13.9453 13.9453 14.5057 14.5057 17.0669 17.0669 17.3401 17.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0696 0.4582 ( 1165 PWs) bands (ev): 2.1963 2.1963 6.1450 6.1450 8.1637 8.1637 10.0351 10.0351 10.4790 10.4790 10.8954 10.8954 10.9741 10.9741 11.4808 11.4808 13.2589 13.2589 13.6856 13.6856 13.7669 13.7669 13.9195 13.9195 14.7394 14.7394 16.4035 16.4035 18.0436 18.0436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9827 0.9827 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0696 0.6110 ( 1170 PWs) bands (ev): 3.3020 3.3020 4.6416 4.6416 9.0019 9.0019 9.8453 9.8453 10.2325 10.2325 10.5291 10.5291 11.0489 11.0489 11.2556 11.2556 13.5454 13.5454 13.7421 13.7421 13.8829 13.8829 13.9270 13.9270 15.0892 15.0892 15.6573 15.6573 18.9467 18.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0111 0.0111 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3260-0.0000 ( 1162 PWs) bands (ev): 1.7032 1.7032 6.9529 6.9529 8.3993 8.3993 9.9333 9.9333 10.1419 10.1419 11.0965 11.0965 11.7186 11.7186 12.2933 12.2933 12.4883 12.4883 13.0409 13.0409 13.2477 13.2477 14.1703 14.1703 14.9772 14.9772 16.1471 16.1471 16.8349 16.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3260 0.1527 ( 1172 PWs) bands (ev): 1.8569 1.8569 7.0990 7.0990 8.4535 8.4535 9.4129 9.4129 10.1993 10.1993 10.9396 10.9396 11.5789 11.5789 12.0497 12.0497 12.7525 12.7525 13.1543 13.1543 13.4263 13.4263 14.4260 14.4260 14.8208 14.8208 16.1548 16.1548 16.9172 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3260 0.3055 ( 1171 PWs) bands (ev): 2.3097 2.3097 7.4114 7.4114 8.0637 8.0637 8.9840 8.9840 10.3310 10.3310 10.5521 10.5521 11.2648 11.2648 11.6774 11.6774 13.1083 13.1083 13.3895 13.3895 13.7312 13.7312 14.5008 14.5008 15.0652 15.0652 16.1778 16.1778 17.1693 17.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3260 0.4582 ( 1179 PWs) bands (ev): 3.0401 3.0401 6.5043 6.5043 8.3037 8.3037 9.2851 9.2851 10.1068 10.1068 10.3517 10.3517 11.0201 11.0201 11.3646 11.3646 13.4102 13.4102 13.6334 13.6334 13.9281 13.9281 14.2453 14.2453 15.7172 15.7172 16.1647 16.1647 17.4333 17.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3260 0.6110 ( 1182 PWs) bands (ev): 4.0168 4.0168 5.1976 5.1976 8.9886 8.9886 9.5530 9.5530 9.7404 9.7404 10.0840 10.0840 11.0235 11.0235 11.1645 11.1645 13.6547 13.6547 13.7844 13.7844 13.9799 13.9799 14.1048 14.1048 15.9467 15.9467 16.1172 16.1172 17.6771 17.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9401 0.9401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4736-0.0000 ( 1165 PWs) bands (ev): 2.3518 2.3518 6.3950 6.3950 8.8338 8.8338 9.5284 9.5284 9.6841 9.6841 11.2692 11.2692 11.6699 11.6699 12.3063 12.3063 12.4320 12.4320 12.9038 12.9038 13.4904 13.4904 14.1847 14.1847 14.4100 14.4100 16.6560 16.6560 16.7024 16.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4736 0.1527 ( 1162 PWs) bands (ev): 2.4873 2.4873 6.5715 6.5715 8.6876 8.6876 9.4085 9.4085 9.6821 9.6821 10.9998 10.9998 11.5688 11.5688 11.9375 11.9375 12.8799 12.8799 13.0246 13.0246 13.5356 13.5356 14.3672 14.3672 14.4747 14.4747 16.5978 16.5978 16.7439 16.7439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4736 0.3055 ( 1174 PWs) bands (ev): 2.8881 2.8881 7.0487 7.0487 7.9438 7.9438 9.2709 9.2709 9.9338 9.9338 10.5222 10.5222 11.2903 11.2903 11.5786 11.5786 13.2761 13.2761 13.3624 13.3624 13.6638 13.6638 14.2512 14.2512 15.1081 15.1081 16.6310 16.6310 16.9211 16.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4736 0.4582 ( 1177 PWs) bands (ev): 3.5383 3.5383 6.6523 6.6523 7.9316 7.9316 9.2938 9.2938 10.0549 10.0549 10.1216 10.1216 11.1007 11.1007 11.3104 11.3104 13.5717 13.5717 13.6370 13.6370 13.8602 13.8602 14.1070 14.1070 15.6705 15.6705 16.7903 16.7903 17.2468 17.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0563 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4736 0.6110 ( 1184 PWs) bands (ev): 4.4149 4.4149 5.4812 5.4812 8.7230 8.7230 9.2511 9.2511 9.7902 9.7902 9.9375 9.9375 11.1170 11.1170 11.1836 11.1836 13.7682 13.7682 13.8034 13.8034 13.9460 13.9460 14.0086 14.0086 15.9772 15.9772 16.3632 16.3632 17.6341 17.6341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.7946 0.7946 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6213-0.0000 ( 1156 PWs) bands (ev): 2.8247 2.8247 6.1169 6.1169 8.4193 8.4193 9.4784 9.4784 9.6726 9.6726 11.1785 11.1785 11.7540 11.7540 12.3366 12.3366 12.5815 12.5815 12.7011 12.7011 13.6399 13.6399 14.0124 14.0124 14.1219 14.1219 16.7348 16.7348 17.2535 17.2535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6213 0.1527 ( 1173 PWs) bands (ev): 2.9438 2.9438 6.3078 6.3078 8.3738 8.3738 9.2619 9.2619 9.7285 9.7285 10.9442 10.9442 11.6606 11.6606 11.9789 11.9789 12.6911 12.6911 13.0890 13.0890 13.6479 13.6479 13.9969 13.9969 14.3534 14.3534 16.6273 16.6273 17.3440 17.3440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6213 0.3055 ( 1183 PWs) bands (ev): 3.3000 3.3000 6.8413 6.8413 7.8480 7.8480 9.1162 9.1162 9.8456 9.8456 10.5140 10.5140 11.4078 11.4078 11.5309 11.5309 13.0472 13.0472 13.5255 13.5255 13.6957 13.6957 13.9523 13.9523 14.8269 14.8269 16.5538 16.5538 17.5904 17.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6213 0.4582 ( 1184 PWs) bands (ev): 3.8886 3.8886 6.7762 6.7762 7.6760 7.6760 9.0885 9.0885 10.0143 10.0143 10.1268 10.1268 11.1662 11.1662 11.3044 11.3044 13.4176 13.4176 13.7352 13.7352 13.8548 13.8548 13.8953 13.8953 15.2663 15.2663 16.5371 16.5371 17.5794 17.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0814 0.0814 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6213 0.6110 ( 1178 PWs) bands (ev): 4.6962 4.6962 5.6889 5.6889 8.4632 8.4632 8.9511 8.9511 9.8875 9.8875 9.9515 9.9515 11.1859 11.1859 11.2355 11.2355 13.7264 13.7264 13.7786 13.7786 13.8073 13.8073 13.9408 13.9408 15.6092 15.6092 16.0528 16.0528 17.5026 17.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9600 0.9600 0.7438 0.7438 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7690-0.0000 ( 1164 PWs) bands (ev): 2.7357 2.7357 6.6787 6.6787 7.3187 7.3187 9.4175 9.4175 10.3722 10.3722 10.9680 10.9680 11.9166 11.9166 12.0363 12.0363 12.7524 12.7524 12.8566 12.8566 13.7472 13.7472 13.8226 13.8226 13.9992 13.9992 16.3893 16.3893 18.0514 18.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.4864 0.4864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7690 0.1527 ( 1172 PWs) bands (ev): 2.8617 2.8617 6.8476 6.8476 7.4323 7.4323 9.1122 9.1122 10.3181 10.3181 10.8437 10.8437 11.5930 11.5930 12.2569 12.2569 12.4255 12.4255 13.2603 13.2603 13.6701 13.6701 13.8138 13.8138 14.2534 14.2534 16.2832 16.2832 18.0995 18.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6435 0.6435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7690 0.3055 ( 1174 PWs) bands (ev): 3.2368 3.2368 7.3167 7.3167 7.5671 7.5671 8.4612 8.4612 10.2177 10.2177 10.5240 10.5240 11.3683 11.3683 11.7502 11.7502 12.7780 12.7780 13.6172 13.6172 13.7303 13.7303 13.8049 13.8049 14.6304 14.6304 16.1308 16.1308 18.1373 18.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.7765 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7690 0.4582 ( 1178 PWs) bands (ev): 3.8521 3.8521 6.8254 6.8254 7.9539 7.9539 8.4682 8.4682 10.1535 10.1535 10.1943 10.1943 11.2795 11.2795 11.3698 11.3698 13.1179 13.1179 13.6968 13.6968 13.8259 13.8259 13.9181 13.9181 14.9566 14.9566 15.9294 15.9294 17.9246 17.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4252 0.4252 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7690 0.6110 ( 1172 PWs) bands (ev): 4.6905 4.6905 5.7148 5.7148 8.4931 8.4931 8.6478 8.6478 10.0110 10.0110 10.0802 10.0802 11.2551 11.2551 11.2732 11.2732 13.4849 13.4849 13.6772 13.6772 13.7989 13.7989 13.8636 13.8636 15.2335 15.2335 15.5672 15.5672 17.6187 17.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8439 0.8439 0.0444 0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.9166-0.0000 ( 1161 PWs) bands (ev): 2.2705 2.2705 6.3459 6.3459 7.8236 7.8236 9.5297 9.5297 10.7174 10.7174 10.9505 10.9505 11.6552 11.6552 12.1661 12.1661 12.9742 12.9742 13.0276 13.0276 13.6769 13.6769 13.8505 13.8505 13.9510 13.9510 15.9698 15.9698 18.5904 18.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1089 0.1089 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.9166 0.1527 ( 1169 PWs) bands (ev): 2.4101 2.4101 6.5132 6.5132 7.9565 7.9565 9.1119 9.1119 10.6975 10.6975 10.8693 10.8693 11.4375 11.4375 12.2939 12.2939 12.6787 12.6787 13.2754 13.2754 13.6264 13.6264 13.7455 13.7455 14.3173 14.3173 15.8842 15.8842 18.4764 18.4764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.9166 0.3055 ( 1168 PWs) bands (ev): 2.8236 2.8236 6.9715 6.9715 8.0970 8.0970 8.3075 8.3075 10.5126 10.5126 10.6909 10.6909 11.2683 11.2683 12.0470 12.0470 12.6473 12.6473 13.4516 13.4516 13.7108 13.7108 13.8149 13.8149 14.7051 14.7051 15.7286 15.7286 18.0324 18.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.6255 0.6255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.9166 0.4582 ( 1178 PWs) bands (ev): 3.4972 3.4972 6.7577 6.7577 7.7151 7.7151 8.6970 8.6970 10.2306 10.2306 10.4854 10.4854 11.2920 11.2920 11.7022 11.7022 12.7908 12.7908 13.5428 13.5428 13.7390 13.7390 13.9772 13.9772 14.8750 14.8750 15.5157 15.5157 17.5372 17.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.9166 0.6110 ( 1171 PWs) bands (ev): 4.4087 4.4087 5.5226 5.5226 8.3685 8.3685 8.7772 8.7772 10.1430 10.1430 10.2874 10.2874 11.3764 11.3764 11.4871 11.4871 13.1167 13.1167 13.4488 13.4488 13.7347 13.7347 13.8800 13.8800 14.9691 14.9691 15.2236 15.2236 17.5759 17.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4124 0.0000 ( 1167 PWs) bands (ev): 1.7300 1.7300 5.7357 5.7357 9.0248 9.0248 9.7825 9.7825 10.5201 10.5201 10.9738 10.9738 11.6801 11.6801 12.4186 12.4186 12.9615 12.9615 13.1794 13.1794 13.5354 13.5354 13.7593 13.7593 14.4195 14.4195 15.6568 15.6568 18.8325 18.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4124 0.1527 ( 1166 PWs) bands (ev): 1.8801 1.8801 5.9202 5.9202 9.1253 9.1253 9.1912 9.1912 10.5537 10.5537 10.9738 10.9738 11.6253 11.6253 12.3754 12.3754 12.8717 12.8717 13.1360 13.1360 13.5498 13.5498 13.7659 13.7659 14.6758 14.6758 15.6138 15.6138 18.4817 18.4817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4124 0.3055 ( 1169 PWs) bands (ev): 2.3243 2.3243 6.4507 6.4507 7.9553 7.9553 9.3829 9.3829 10.4561 10.4561 10.9957 10.9957 11.3756 11.3756 12.1840 12.1840 12.7211 12.7211 13.2338 13.2338 13.6744 13.6744 13.7127 13.7127 14.9277 14.9277 15.6830 15.6830 17.6054 17.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4124 0.4582 ( 1171 PWs) bands (ev): 3.0454 3.0454 6.5489 6.5489 7.2668 7.2668 9.5242 9.5242 10.2368 10.2368 10.8740 10.8740 11.3550 11.3550 11.9400 11.9400 12.6380 12.6380 13.4333 13.4333 13.5263 13.5263 13.8674 13.8674 14.8016 14.8016 15.5261 15.5261 17.3457 17.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4124 0.6110 ( 1175 PWs) bands (ev): 4.0179 4.0179 5.2062 5.2062 8.2056 8.2056 9.0630 9.0630 10.3341 10.3341 10.5760 10.5760 11.5647 11.5647 11.7428 11.7428 12.7912 12.7912 13.1449 13.1449 13.6930 13.6930 13.8599 13.8599 14.7389 14.7389 15.0308 15.0308 17.9902 17.9902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0577 0.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2647 0.0000 ( 1169 PWs) bands (ev): 1.2646 1.2646 5.5356 5.5356 9.9309 9.9309 10.0667 10.0667 10.3984 10.3984 10.7494 10.7494 11.7983 11.7983 12.5262 12.5262 12.9472 12.9472 13.2226 13.2226 13.4507 13.4507 13.6870 13.6870 15.1755 15.1755 15.3644 15.3644 18.8500 18.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.2647 0.1527 ( 1163 PWs) bands (ev): 1.4235 1.4235 5.7225 5.7225 9.2248 9.2248 10.0574 10.0574 10.4862 10.4862 10.8275 10.8275 12.0399 12.0399 12.3689 12.3689 12.7285 12.7285 13.2149 13.2149 13.3833 13.3833 13.7795 13.7795 15.0598 15.0598 15.6861 15.6861 18.2937 18.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9573 0.9573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2647 0.3055 ( 1166 PWs) bands (ev): 1.8928 1.8928 6.2593 6.2593 7.8570 7.8570 10.2367 10.2367 10.4450 10.4450 10.9304 10.9304 11.7760 11.7760 12.2876 12.2876 12.5564 12.5564 13.2683 13.2683 13.4230 13.4230 13.7457 13.7457 14.7741 14.7741 16.3598 16.3598 17.2078 17.2078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2647 0.4582 ( 1169 PWs) bands (ev): 2.6529 2.6529 6.3009 6.3009 7.1799 7.1799 10.0311 10.0311 10.4397 10.4397 11.1337 11.1337 11.3511 11.3511 11.9847 11.9847 12.6513 12.6513 13.4016 13.4016 13.4804 13.4804 13.6833 13.6833 14.5205 14.5205 15.7056 15.7056 17.7084 17.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2647 0.6110 ( 1163 PWs) bands (ev): 3.6743 3.6743 4.9172 4.9172 8.1955 8.1955 9.2391 9.2391 10.6231 10.6231 10.8731 10.8731 11.5104 11.5104 11.7379 11.7379 12.8025 12.8025 13.1321 13.1321 13.6626 13.6626 13.7693 13.7693 14.5117 14.5117 14.9201 14.9201 18.7671 18.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1170 0.0000 ( 1152 PWs) bands (ev): 0.9804 0.9804 5.7102 5.7102 10.1265 10.1265 10.2259 10.2259 10.5583 10.5583 10.5807 10.5807 11.7785 11.7785 12.6113 12.6113 12.9463 12.9463 13.0679 13.0679 13.4719 13.4719 13.6225 13.6225 15.0736 15.0736 15.8381 15.8381 18.6032 18.6032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.1170 0.1527 ( 1165 PWs) bands (ev): 1.1453 1.1453 5.8937 5.8937 9.1990 9.1990 10.4481 10.4481 10.5716 10.5716 10.6727 10.6727 12.0623 12.0623 12.5358 12.5358 12.6909 12.6909 12.9554 12.9554 13.4628 13.4628 13.7584 13.7584 14.8991 14.8991 16.1959 16.1959 18.1287 18.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1170 0.3055 ( 1160 PWs) bands (ev): 1.6325 1.6325 6.4215 6.4215 7.7799 7.7799 10.4759 10.4759 10.5860 10.5860 10.8316 10.8316 11.9937 11.9937 12.1712 12.1712 12.5476 12.5476 13.1439 13.1439 13.4961 13.4961 13.7948 13.7948 14.5691 14.5691 16.9901 16.9901 17.0517 17.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8792 0.8792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1170 0.4582 ( 1165 PWs) bands (ev): 2.4206 2.4206 6.2024 6.2024 7.3082 7.3082 10.1663 10.1663 10.6073 10.6073 11.0567 11.0567 11.4001 11.4001 11.9292 11.9292 12.6795 12.6795 13.4302 13.4302 13.6243 13.6243 13.6599 13.6599 14.3561 14.3561 15.8387 15.8387 18.1240 18.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.1170 0.6110 ( 1168 PWs) bands (ev): 3.4777 3.4777 4.7617 4.7617 8.3341 8.3341 9.3870 9.3870 10.7064 10.7064 10.9603 10.9603 11.3189 11.3189 11.6106 11.6106 12.9764 12.9764 13.3310 13.3310 13.6790 13.6790 13.7625 13.7625 14.4607 14.4607 14.9706 14.9706 19.2673 19.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0306-0.0000 ( 1162 PWs) bands (ev): 0.9490 0.9490 6.1679 6.1679 9.7392 9.7392 10.2123 10.2123 10.5208 10.5208 10.6035 10.6035 11.9538 11.9538 12.4176 12.4176 12.8745 12.8745 12.9658 12.9658 13.4411 13.4411 13.7100 13.7100 15.0517 15.0517 15.9128 15.9128 18.1642 18.1642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0306 0.1527 ( 1166 PWs) bands (ev): 1.1161 1.1161 6.3429 6.3429 9.1749 9.1749 9.9787 9.9787 10.5993 10.5993 10.7623 10.7623 12.1198 12.1198 12.2580 12.2580 12.5279 12.5279 13.2645 13.2645 13.4594 13.4594 13.7878 13.7878 14.8091 14.8091 16.2302 16.2302 17.9458 17.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9241 0.9241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0306 0.3055 ( 1165 PWs) bands (ev): 1.6094 1.6094 6.8507 6.8507 7.7758 7.7758 10.1062 10.1062 10.5664 10.5664 10.8503 10.8503 11.6533 11.6533 12.0735 12.0735 12.6517 12.6517 13.4525 13.4525 13.6004 13.6004 13.8641 13.8641 14.5057 14.5057 16.7982 16.7982 17.3020 17.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0429 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0306 0.4582 ( 1168 PWs) bands (ev): 2.4069 2.4069 6.2412 6.2412 7.6363 7.6363 10.2306 10.2306 10.2752 10.2752 11.0022 11.0022 11.1197 11.1197 11.7430 11.7430 12.9573 12.9573 13.5507 13.5507 13.7338 13.7338 13.8441 13.8441 14.4639 14.4639 16.1181 16.1181 17.8572 17.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.1632 0.1632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0306 0.6110 ( 1166 PWs) bands (ev): 3.4761 3.4761 4.7742 4.7742 8.5938 8.5938 9.5456 9.5456 10.4178 10.4178 10.6891 10.6891 11.2372 11.2372 11.4722 11.4722 13.2158 13.2158 13.4956 13.4956 13.7866 13.7866 13.8849 13.8849 14.7142 14.7142 15.2743 15.2743 18.8461 18.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9301 0.9301 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1783-0.0000 ( 1165 PWs) bands (ev): 1.1980 1.1980 6.7487 6.7487 8.8956 8.8956 10.1150 10.1150 10.4582 10.4582 10.7651 10.7651 11.9999 11.9999 12.2399 12.2399 12.7082 12.7082 12.8664 12.8664 13.3302 13.3302 14.0173 14.0173 15.4547 15.4547 15.5218 15.5218 17.5305 17.5305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1783 0.1527 ( 1170 PWs) bands (ev): 1.3618 1.3618 6.9035 6.9035 8.9281 8.9281 9.4094 9.4094 10.5580 10.5580 10.8029 10.8029 11.7916 11.7916 12.2597 12.2597 12.5144 12.5144 13.1990 13.1990 13.4818 13.4818 14.1480 14.1480 14.9333 14.9333 15.9774 15.9774 17.5238 17.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1783 0.3055 ( 1169 PWs) bands (ev): 1.8452 1.8452 7.3031 7.3031 7.9466 7.9466 9.3471 9.3471 10.5761 10.5761 10.7115 10.7115 11.3366 11.3366 11.8656 11.8656 12.8480 12.8480 13.4421 13.4421 13.7804 13.7804 14.3483 14.3483 14.5949 14.5949 16.3772 16.3772 17.3939 17.3939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9548 0.9548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1783 0.4582 ( 1171 PWs) bands (ev): 2.6258 2.6258 6.3555 6.3555 8.0965 8.0965 9.6834 9.6834 10.2293 10.2293 10.7062 10.7062 10.9629 10.9629 11.5261 11.5261 13.1872 13.1872 13.6292 13.6292 13.8848 13.8848 14.1549 14.1549 14.8955 14.8955 16.3557 16.3557 17.4119 17.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1783 0.6110 ( 1177 PWs) bands (ev): 3.6706 3.6706 4.9366 4.9366 8.8893 8.8893 9.6483 9.6483 10.0226 10.0226 10.3505 10.3505 11.0657 11.0657 11.2807 11.2807 13.4639 13.4639 13.6897 13.6897 13.9072 13.9072 14.0451 14.0451 15.2415 15.2415 15.7525 15.7525 18.0787 18.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4346-0.0000 ( 1167 PWs) bands (ev): 2.4549 2.4549 6.3121 6.3121 8.7618 8.7618 9.6188 9.6188 9.6687 9.6687 10.9936 10.9936 11.5654 11.5654 12.1666 12.1666 12.8036 12.8036 13.0036 13.0036 13.5399 13.5399 14.0170 14.0170 14.2768 14.2768 16.6061 16.6061 16.7958 16.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4346 0.1527 ( 1168 PWs) bands (ev): 2.5879 2.5879 6.4797 6.4797 8.7490 8.7490 9.2808 9.2808 9.7860 9.7860 10.7671 10.7671 11.4649 11.4649 11.9584 11.9584 13.0348 13.0348 13.1017 13.1017 13.5932 13.5932 14.2320 14.2320 14.2763 14.2763 16.5070 16.5070 16.8756 16.8756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4346 0.3055 ( 1176 PWs) bands (ev): 2.9815 2.9815 6.9104 6.9104 8.1012 8.1012 9.2442 9.2442 9.9439 9.9439 10.3194 10.3194 11.2116 11.2116 11.6253 11.6253 13.2970 13.2970 13.3789 13.3789 13.7622 13.7622 14.1599 14.1599 14.8340 14.8340 16.4251 16.4251 17.0888 17.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4346 0.4582 ( 1179 PWs) bands (ev): 3.6214 3.6214 6.6487 6.6487 7.9324 7.9324 9.4212 9.4212 9.8122 9.8122 10.1134 10.1134 11.0403 11.0403 11.3639 11.3639 13.5286 13.5286 13.6003 13.6003 13.8926 13.8926 14.1339 14.1339 15.4045 15.4045 16.3591 16.3591 17.4195 17.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4346 0.6110 ( 1185 PWs) bands (ev): 4.4855 4.4855 5.5338 5.5338 8.6592 8.6592 9.3018 9.3018 9.6522 9.6522 9.9402 9.9402 11.1161 11.1161 11.2240 11.2240 13.6968 13.6968 13.7589 13.7589 13.9117 13.9117 14.0793 14.0793 15.7790 15.7790 16.0835 16.0835 17.6145 17.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9903 0.9903 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5823-0.0000 ( 1164 PWs) bands (ev): 2.8326 2.8326 6.0212 6.0212 8.7485 8.7485 9.4934 9.4934 9.5514 9.5514 10.9972 10.9972 11.5815 11.5815 12.1488 12.1488 12.8557 12.8557 12.9700 12.9700 13.6803 13.6803 13.9696 13.9696 13.9897 13.9897 16.7388 16.7388 16.9438 16.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5823 0.1527 ( 1168 PWs) bands (ev): 2.9513 2.9513 6.2048 6.2048 8.6826 8.6826 9.2672 9.2672 9.6546 9.6546 10.7748 10.7748 11.4988 11.4988 11.9256 11.9256 12.9549 12.9549 13.1860 13.1860 13.6842 13.6842 13.9574 13.9574 14.2359 14.2359 16.6455 16.6455 17.0101 17.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5823 0.3055 ( 1177 PWs) bands (ev): 3.3063 3.3063 6.6936 6.6936 8.0443 8.0443 9.2854 9.2854 9.7915 9.7915 10.3408 10.3408 11.2578 11.2578 11.5740 11.5740 13.1955 13.1955 13.5791 13.5791 13.7262 13.7262 13.9230 13.9230 14.7428 14.7428 16.6112 16.6112 17.1634 17.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5823 0.4582 ( 1178 PWs) bands (ev): 3.8926 3.8926 6.6960 6.6960 7.7539 7.7539 9.2803 9.2803 9.9285 9.9285 10.0135 10.0135 11.0760 11.0760 11.3414 11.3414 13.4901 13.4901 13.7426 13.7426 13.8535 13.8535 13.9438 13.9438 15.2310 15.2310 16.6271 16.6271 17.2412 17.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0891 0.0891 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5823 0.6110 ( 1180 PWs) bands (ev): 4.6964 4.6964 5.6789 5.6789 8.4866 8.4866 9.0701 9.0701 9.7564 9.7564 9.9130 9.9130 11.1624 11.1624 11.2471 11.2471 13.7556 13.7556 13.7811 13.7811 13.8181 13.8181 13.9887 13.9887 15.6164 15.6164 16.0832 16.0832 17.4911 17.4911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.9525 0.9525 0.5680 0.5680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7299-0.0000 ( 1159 PWs) bands (ev): 2.6942 2.6942 6.4868 6.4868 7.6819 7.6819 9.4488 9.4488 10.2881 10.2881 10.9149 10.9149 11.8065 11.8065 12.0092 12.0092 12.8520 12.8520 12.9646 12.9646 13.7106 13.7106 13.8930 13.8930 13.9369 13.9369 16.4265 16.4265 17.7002 17.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0053 0.0053 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7299 0.1527 ( 1171 PWs) bands (ev): 2.8211 2.8211 6.6490 6.6490 7.7982 7.7982 9.1322 9.1322 10.2597 10.2597 10.7681 10.7681 11.5762 11.5762 12.0164 12.0164 12.7417 12.7417 13.2435 13.2435 13.7061 13.7061 13.8496 13.8496 14.1991 14.1991 16.3211 16.3211 17.7630 17.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1150 0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7299 0.3055 ( 1179 PWs) bands (ev): 3.1988 3.1988 7.0615 7.0615 7.9091 7.9091 8.5368 8.5368 10.1981 10.1981 10.4370 10.4370 11.3304 11.3304 11.6850 11.6850 12.9356 12.9356 13.5088 13.5088 13.7989 13.7989 13.9043 13.9043 14.5877 14.5877 16.1747 16.1747 17.8868 17.8868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8438 0.8438 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7299 0.4582 ( 1184 PWs) bands (ev): 3.8173 3.8173 6.7738 6.7738 7.9321 7.9321 8.6800 8.6800 10.0823 10.0823 10.1743 10.1743 11.1942 11.1942 11.3894 11.3894 13.2144 13.2144 13.6669 13.6669 13.7764 13.7764 14.0698 14.0698 14.9517 14.9517 15.9877 15.9877 17.8646 17.8646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7299 0.6110 ( 1178 PWs) bands (ev): 4.6585 4.6585 5.6834 5.6834 8.4978 8.4978 8.7877 8.7877 9.9377 9.9377 10.0496 10.0496 11.2102 11.2102 11.2811 11.2811 13.5345 13.5345 13.6990 13.6990 13.7653 13.7653 13.9682 13.9682 15.2809 15.2809 15.6402 15.6402 17.6242 17.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9846 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8776-0.0000 ( 1161 PWs) bands (ev): 2.2705 2.2705 6.3459 6.3459 7.8236 7.8236 9.5297 9.5297 10.7174 10.7174 10.9505 10.9505 11.6552 11.6552 12.1661 12.1661 12.9742 12.9742 13.0276 13.0276 13.6769 13.6769 13.8505 13.8505 13.9510 13.9510 15.9698 15.9698 18.5904 18.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1089 0.1089 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8776 0.1527 ( 1169 PWs) bands (ev): 2.4101 2.4101 6.5132 6.5132 7.9565 7.9565 9.1119 9.1119 10.6975 10.6975 10.8693 10.8693 11.4375 11.4375 12.2939 12.2939 12.6787 12.6787 13.2754 13.2754 13.6264 13.6264 13.7455 13.7455 14.3173 14.3173 15.8842 15.8842 18.4764 18.4764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8776 0.3055 ( 1168 PWs) bands (ev): 2.8236 2.8236 6.9715 6.9715 8.0970 8.0970 8.3075 8.3075 10.5126 10.5126 10.6909 10.6909 11.2683 11.2683 12.0470 12.0470 12.6473 12.6473 13.4516 13.4516 13.7108 13.7108 13.8149 13.8149 14.7051 14.7051 15.7286 15.7286 18.0324 18.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.6255 0.6255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8776 0.4582 ( 1178 PWs) bands (ev): 3.4972 3.4972 6.7577 6.7577 7.7151 7.7151 8.6970 8.6970 10.2306 10.2306 10.4854 10.4854 11.2920 11.2920 11.7022 11.7022 12.7908 12.7908 13.5428 13.5428 13.7390 13.7390 13.9772 13.9772 14.8750 14.8750 15.5157 15.5157 17.5372 17.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8776 0.6110 ( 1171 PWs) bands (ev): 4.4087 4.4087 5.5226 5.5226 8.3685 8.3685 8.7772 8.7772 10.1430 10.1430 10.2874 10.2874 11.3764 11.3764 11.4871 11.4871 13.1167 13.1167 13.4488 13.4488 13.7347 13.7347 13.8800 13.8800 14.9691 14.9691 15.2236 15.2236 17.5759 17.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0253-0.0000 ( 1172 PWs) bands (ev): 1.8444 1.8444 5.5528 5.5528 8.9778 8.9778 9.7339 9.7339 10.5850 10.5850 11.2585 11.2585 11.3546 11.3546 12.5555 12.5555 12.8989 12.8989 13.2468 13.2468 13.6972 13.6972 13.7598 13.7598 14.1074 14.1074 15.6814 15.6814 19.1818 19.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0253 0.1527 ( 1162 PWs) bands (ev): 1.9909 1.9909 5.7417 5.7417 9.0813 9.0813 9.1766 9.1766 10.6017 10.6017 11.1760 11.1760 11.3888 11.3888 12.5693 12.5693 12.7733 12.7733 13.2627 13.2627 13.4340 13.4340 13.7056 13.7056 14.6384 14.6384 15.5849 15.5849 18.6256 18.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0253 0.3055 ( 1178 PWs) bands (ev): 2.4249 2.4249 6.2831 6.2831 7.9778 7.9778 9.3310 9.3310 10.4754 10.4754 11.2049 11.2049 11.2261 11.2261 12.4151 12.4151 12.5140 12.5140 13.3492 13.3492 13.4424 13.4424 13.6489 13.6489 15.2174 15.2174 15.3889 15.3889 17.5869 17.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 1.0253 0.4582 ( 1171 PWs) bands (ev): 3.1316 3.1316 6.5696 6.5696 7.1401 7.1401 9.4420 9.4420 10.2695 10.2695 10.9101 10.9101 11.4839 11.4839 12.1386 12.1386 12.3683 12.3683 13.3624 13.3624 13.5611 13.5611 13.6757 13.6757 15.1059 15.1059 15.1616 15.1616 17.3287 17.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 1.0253 0.6110 ( 1168 PWs) bands (ev): 4.0875 4.0875 5.2579 5.2579 8.0853 8.0853 8.9575 8.9575 10.3855 10.3855 10.6218 10.6218 11.7274 11.7274 11.8993 11.8993 12.5631 12.5631 12.9896 12.9896 13.6736 13.6736 13.7705 13.7705 14.7678 14.7678 14.8792 14.8792 17.9798 17.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3037 0.0000 ( 1173 PWs) bands (ev): 1.5031 1.5031 5.1189 5.1189 9.9436 9.9436 9.9833 9.9833 10.4415 10.4415 10.9188 10.9188 11.5833 11.5833 12.6330 12.6330 12.8835 12.8835 13.4339 13.4339 13.6558 13.6558 13.7209 13.7209 14.5653 14.5653 15.5521 15.5521 19.3361 19.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3037 0.1527 ( 1175 PWs) bands (ev): 1.6544 1.6544 5.3139 5.3139 9.2553 9.2553 10.0321 10.0321 10.4799 10.4799 10.9409 10.9409 11.8412 11.8412 12.5720 12.5720 12.8218 12.8218 13.2238 13.2238 13.3377 13.3377 13.7451 13.7451 15.1391 15.1391 15.4522 15.4522 18.3683 18.3683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3037 0.3055 ( 1165 PWs) bands (ev): 2.1025 2.1025 5.8708 5.8708 7.9250 7.9250 10.2403 10.2403 10.3912 10.3912 11.0919 11.0919 11.7291 11.7291 12.4121 12.4121 12.6943 12.6943 13.1206 13.1206 13.2323 13.2323 13.6045 13.6045 15.1001 15.1001 16.0077 16.0077 17.0774 17.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3037 0.4582 ( 1171 PWs) bands (ev): 2.8308 2.8308 6.2621 6.2621 6.9738 6.9738 9.8917 9.8917 10.5332 10.5332 11.2981 11.2981 11.5202 11.5202 12.1240 12.1240 12.4528 12.4528 13.2488 13.2488 13.3432 13.3432 13.4653 13.4653 14.7740 14.7740 15.3159 15.3159 17.6320 17.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3037 0.6110 ( 1170 PWs) bands (ev): 3.8135 3.8135 5.0107 5.0107 7.9477 7.9477 9.0424 9.0424 10.7629 10.7629 11.0008 11.0008 11.8561 11.8561 12.0056 12.0056 12.3630 12.3630 12.7878 12.7878 13.5772 13.5772 13.6255 13.6255 14.5228 14.5228 14.6717 14.6717 18.7263 18.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1561-0.0000 ( 1182 PWs) bands (ev): 1.2907 1.2907 5.1299 5.1299 10.1202 10.1202 10.3488 10.3488 10.4534 10.4534 10.6430 10.6430 11.6738 11.6738 12.5491 12.5491 12.9685 12.9685 13.4621 13.4621 13.5142 13.5142 13.6929 13.6929 15.0678 15.0678 15.4219 15.4219 19.2106 19.2106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1561 0.1527 ( 1176 PWs) bands (ev): 1.4467 1.4467 5.3231 5.3231 9.2664 9.2664 10.4405 10.4405 10.5489 10.5489 10.6981 10.6981 12.1193 12.1193 12.4117 12.4117 12.9300 12.9300 12.9800 12.9800 13.3945 13.3945 13.7846 13.7846 15.2502 15.2502 15.6343 15.6343 18.2269 18.2269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9393 0.9393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1561 0.3055 ( 1165 PWs) bands (ev): 1.9079 1.9079 5.8738 5.8738 7.8805 7.8805 10.3809 10.3809 10.7687 10.7687 10.8240 10.8240 12.0475 12.0475 12.4067 12.4067 12.5451 12.5451 12.9661 12.9661 13.2828 13.2828 13.6848 13.6848 14.8952 14.8952 16.6934 16.6934 16.7364 16.7364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1561 0.4582 ( 1168 PWs) bands (ev): 2.6559 2.6559 6.1720 6.1720 6.9896 6.9896 9.9816 9.9816 10.9232 10.9232 11.0951 11.0951 11.5666 11.5666 12.2133 12.2133 12.3575 12.3575 13.2814 13.2814 13.3981 13.3981 13.4332 13.4332 14.5303 14.5303 15.4399 15.4399 17.9682 17.9682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1561 0.6110 ( 1158 PWs) bands (ev): 3.6625 3.6625 4.8853 4.8853 7.9886 7.9886 9.1201 9.1201 11.0065 11.0065 11.1985 11.1985 11.4525 11.4525 11.8268 11.8268 12.6077 12.6077 13.0145 13.0145 13.5201 13.5201 13.5908 13.5908 14.3787 14.3787 14.6734 14.6734 19.1863 19.1863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0084-0.0000 ( 1169 PWs) bands (ev): 1.2646 1.2646 5.5356 5.5356 9.9309 9.9309 10.0667 10.0667 10.3984 10.3984 10.7494 10.7494 11.7983 11.7983 12.5262 12.5262 12.9472 12.9472 13.2226 13.2226 13.4507 13.4507 13.6870 13.6870 15.1755 15.1755 15.3644 15.3644 18.8500 18.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0084 0.1527 ( 1163 PWs) bands (ev): 1.4235 1.4235 5.7225 5.7225 9.2248 9.2248 10.0574 10.0574 10.4862 10.4862 10.8275 10.8275 12.0399 12.0399 12.3689 12.3689 12.7285 12.7285 13.2149 13.2149 13.3833 13.3833 13.7795 13.7795 15.0598 15.0598 15.6861 15.6861 18.2937 18.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9573 0.9573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0084 0.3055 ( 1166 PWs) bands (ev): 1.8928 1.8928 6.2593 6.2593 7.8570 7.8570 10.2367 10.2367 10.4450 10.4450 10.9304 10.9304 11.7760 11.7760 12.2876 12.2876 12.5564 12.5564 13.2683 13.2683 13.4230 13.4230 13.7457 13.7457 14.7741 14.7741 16.3598 16.3598 17.2078 17.2078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0084 0.4582 ( 1169 PWs) bands (ev): 2.6529 2.6529 6.3009 6.3009 7.1799 7.1799 10.0311 10.0311 10.4397 10.4397 11.1337 11.1337 11.3511 11.3511 11.9847 11.9847 12.6513 12.6513 13.4016 13.4016 13.4804 13.4804 13.6833 13.6833 14.5205 14.5205 15.7056 15.7056 17.7084 17.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0084 0.6110 ( 1163 PWs) bands (ev): 3.6743 3.6743 4.9172 4.9172 8.1955 8.1955 9.2391 9.2391 10.6231 10.6231 10.8731 10.8731 11.5104 11.5104 11.7379 11.7379 12.8025 12.8025 13.1321 13.1321 13.6626 13.6626 13.7693 13.7693 14.5117 14.5117 14.9201 14.9201 18.7671 18.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1393-0.0000 ( 1160 PWs) bands (ev): 1.4688 1.4688 6.1894 6.1894 9.0689 9.0689 9.9196 9.9196 10.4547 10.4547 10.7295 10.7295 12.0149 12.0149 12.1994 12.1994 12.9173 12.9173 13.0386 13.0386 13.3665 13.3665 13.8426 13.8426 14.9526 14.9526 15.5818 15.5818 18.1952 18.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1785 0.1785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1393 0.1527 ( 1170 PWs) bands (ev): 1.6261 1.6261 6.3627 6.3627 9.1111 9.1111 9.2975 9.2975 10.5024 10.5024 10.7862 10.7862 11.8427 11.8427 12.2239 12.2239 12.6956 12.6956 13.1858 13.1858 13.5626 13.5626 13.9166 13.9166 14.8164 14.8164 15.7231 15.7231 18.0759 18.0759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1393 0.3055 ( 1172 PWs) bands (ev): 2.0908 2.0908 6.8606 6.8606 7.9161 7.9161 9.4527 9.4527 10.4527 10.4527 10.7988 10.7988 11.3931 11.3931 12.0313 12.0313 12.7622 12.7622 13.3272 13.3272 13.7882 13.7882 14.0345 14.0345 14.6378 14.6378 16.0342 16.0342 17.5909 17.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9225 0.9225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1393 0.4582 ( 1171 PWs) bands (ev): 2.8426 2.8426 6.4656 6.4656 7.6258 7.6258 9.6962 9.6962 10.1658 10.1658 10.7903 10.7903 11.1110 11.1110 11.7351 11.7351 12.9411 12.9411 13.5245 13.5245 13.7002 13.7002 14.1428 14.1428 14.6141 14.6141 15.9520 15.9520 17.3885 17.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1393 0.6110 ( 1179 PWs) bands (ev): 3.8516 3.8516 5.0792 5.0792 8.5134 8.5134 9.3306 9.3306 10.1979 10.1979 10.4653 10.4653 11.2830 11.2830 11.5001 11.5001 13.1547 13.1547 13.4438 13.4438 13.7853 13.7853 13.9959 13.9959 14.8653 14.8653 15.3432 15.3432 18.0231 18.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9362 0.9362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2869-0.0000 ( 1162 PWs) bands (ev): 1.8985 1.8985 6.6744 6.6744 8.3912 8.3912 9.7673 9.7673 10.2386 10.2386 10.8583 10.8583 11.7957 11.7957 12.1498 12.1498 12.8357 12.8357 12.9806 12.9806 13.3799 13.3799 13.9895 13.9895 14.6292 14.6292 16.0976 16.0976 17.3654 17.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2869 0.1527 ( 1165 PWs) bands (ev): 2.0477 2.0477 6.8259 6.8259 8.5034 8.5034 9.2583 9.2583 10.2805 10.2805 10.7491 10.7491 11.6003 11.6003 12.0629 12.0629 12.8810 12.8810 13.0985 13.0985 13.5646 13.5646 14.1720 14.1720 14.5472 14.5472 16.0595 16.0595 17.4269 17.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2869 0.3055 ( 1174 PWs) bands (ev): 2.4879 2.4879 7.2025 7.2025 8.1123 8.1123 8.8916 8.8916 10.3218 10.3218 10.4785 10.4785 11.2458 11.2458 11.7772 11.7772 13.0468 13.0468 13.3304 13.3304 13.8288 13.8288 14.4030 14.4030 14.6095 14.6095 16.0311 16.0311 17.5570 17.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3755 0.3755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2869 0.4582 ( 1182 PWs) bands (ev): 3.1994 3.1994 6.5832 6.5832 8.0642 8.0642 9.2790 9.2790 9.9833 9.9833 10.4048 10.4048 11.0325 11.0325 11.4865 11.4865 13.2430 13.2430 13.5835 13.5835 13.8606 13.8606 14.3223 14.3223 15.0720 15.0720 15.9720 15.9720 17.5514 17.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0547 0.0547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2869 0.6110 ( 1180 PWs) bands (ev): 4.1535 4.1535 5.3096 5.3096 8.7541 8.7541 9.3353 9.3353 9.8338 9.8338 10.1425 10.1425 11.1092 11.1092 11.2780 11.2780 13.4796 13.4796 13.6798 13.6798 13.8843 13.8843 14.1290 14.1290 15.4211 15.4211 15.7522 15.7522 17.6314 17.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5433 0.0000 ( 1162 PWs) bands (ev): 2.8376 2.8376 5.9675 5.9675 9.0935 9.0935 9.3309 9.3309 9.5056 9.5056 10.8804 10.8804 11.4999 11.4999 12.0870 12.0870 13.0245 13.0245 13.0836 13.0836 13.7281 13.7281 13.8780 13.8780 13.9269 13.9269 16.7336 16.7336 16.7982 16.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0159 0.0159 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5433 0.1527 ( 1170 PWs) bands (ev): 2.9560 2.9560 6.1478 6.1478 8.9411 8.9411 9.2479 9.2479 9.5644 9.5644 10.6599 10.6599 11.4187 11.4187 11.9029 11.9029 13.1178 13.1178 13.2360 13.2360 13.7210 13.7210 13.9220 13.9220 14.1431 14.1431 16.6697 16.6697 16.8346 16.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5433 0.3055 ( 1174 PWs) bands (ev): 3.3101 3.3101 6.6206 6.6206 8.1422 8.1422 9.5379 9.5379 9.6321 9.6321 10.2134 10.2134 11.1928 11.1928 11.5815 11.5815 13.2843 13.2843 13.6258 13.6258 13.7370 13.7370 13.9080 13.9080 14.6800 14.6800 16.6927 16.6927 16.9178 16.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5433 0.4582 ( 1184 PWs) bands (ev): 3.8951 3.8951 6.6526 6.6526 7.7946 7.7946 9.5339 9.5339 9.6837 9.6837 9.9997 9.9997 11.0339 11.0339 11.3526 11.3526 13.5333 13.5333 13.7574 13.7574 13.8297 13.8297 13.9910 13.9910 15.2062 15.2062 16.7483 16.7483 16.9949 16.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.3593 0.3593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5433 0.6110 ( 1178 PWs) bands (ev): 4.6966 4.6966 5.6728 5.6728 8.5020 8.5020 9.1717 9.1717 9.6495 9.6495 9.8863 9.8863 11.1514 11.1514 11.2513 11.2513 13.7655 13.7655 13.7850 13.7850 13.8295 13.8295 14.0194 14.0194 15.6218 15.6218 16.1028 16.1028 17.4821 17.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9843 0.9843 0.9377 0.9377 0.3637 0.3637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3956 0.0000 ( 1164 PWs) bands (ev): 2.5860 2.5860 6.3201 6.3201 8.2880 8.2880 9.5288 9.5288 10.0165 10.0165 10.8672 10.8672 11.6321 11.6321 12.0461 12.0461 12.9752 12.9752 13.0426 13.0426 13.6319 13.6319 13.8808 13.8808 14.0706 14.0706 16.5140 16.5140 17.1604 17.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3956 0.1527 ( 1166 PWs) bands (ev): 2.7157 2.7157 6.4830 6.4830 8.3831 8.3831 9.1826 9.1826 10.0514 10.0514 10.6793 10.6793 11.5004 11.5004 11.9260 11.9260 13.0236 13.0236 13.1859 13.1859 13.6810 13.6810 14.0252 14.0252 14.1445 14.1445 16.4099 16.4099 17.2399 17.2399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3956 0.3055 ( 1175 PWs) bands (ev): 3.1003 3.1003 6.8956 6.8956 8.1345 8.1345 8.8801 8.8801 10.1005 10.1005 10.2879 10.2879 11.2406 11.2406 11.6387 11.6387 13.1894 13.1894 13.4196 13.4196 13.8057 13.8057 14.0826 14.0826 14.5894 14.5894 16.2809 16.2809 17.4440 17.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7657 0.7657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3956 0.4582 ( 1180 PWs) bands (ev): 3.7280 3.7280 6.6892 6.6892 7.9257 7.9257 9.1227 9.1227 9.8895 9.8895 10.1411 10.1411 11.0777 11.0777 11.3899 11.3899 13.3999 13.3999 13.6169 13.6169 13.8149 13.8149 14.1879 14.1879 15.0704 15.0704 16.1312 16.1312 17.6685 17.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6250 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3956 0.6110 ( 1180 PWs) bands (ev): 4.5783 4.5783 5.6101 5.6101 8.5666 8.5666 9.0727 9.0727 9.7672 9.7672 9.9828 9.9828 11.1507 11.1507 11.2613 11.2613 13.6211 13.6211 13.7262 13.7262 13.8240 13.8240 14.0758 14.0758 15.4736 15.4736 15.8273 15.8273 17.6191 17.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.4610 0.4610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2479 0.0000 ( 1162 PWs) bands (ev): 2.1184 2.1184 6.4616 6.4616 8.0923 8.0923 9.6163 9.6163 10.4788 10.4788 10.8661 10.8661 11.8831 11.8831 11.9850 11.9850 12.9764 12.9764 13.0393 13.0393 13.5299 13.5299 13.8530 13.8530 14.2540 14.2540 16.0266 16.0266 17.9979 17.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0917 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2479 0.1527 ( 1163 PWs) bands (ev): 2.2621 2.2621 6.6222 6.6222 8.2248 8.2248 9.1578 9.1578 10.4950 10.4950 10.7661 10.7661 11.5858 11.5858 12.0751 12.0751 12.9414 12.9414 13.0843 13.0843 13.6585 13.6585 13.9441 13.9441 14.3336 14.3336 15.9596 15.9596 17.9977 17.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2479 0.3055 ( 1174 PWs) bands (ev): 2.6870 2.6870 7.0518 7.0518 8.1069 8.1069 8.5738 8.5738 10.4041 10.4041 10.5895 10.5895 11.2703 11.2703 11.8680 11.8680 12.9249 12.9249 13.3062 13.3062 13.7833 13.7833 14.1340 14.1340 14.5620 14.5620 15.8649 15.8649 17.8742 17.8742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9444 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2479 0.4582 ( 1182 PWs) bands (ev): 3.3764 3.3764 6.6821 6.6821 7.8472 7.8472 8.9593 8.9593 10.1097 10.1097 10.4600 10.4600 11.1576 11.1576 11.5975 11.5975 13.0228 13.0228 13.5560 13.5560 13.7203 13.7203 14.2889 14.2889 14.7689 14.7689 15.7273 15.7273 17.5552 17.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2479 0.6110 ( 1180 PWs) bands (ev): 4.3052 4.3052 5.4357 5.4357 8.5185 8.5185 8.9979 8.9979 10.0235 10.0235 10.2255 10.2255 11.2492 11.2492 11.3999 11.3999 13.2822 13.2822 13.5555 13.5555 13.7660 13.7660 14.0445 14.0445 15.0642 15.0642 15.4263 15.4263 17.5935 17.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1003 0.0000 ( 1167 PWs) bands (ev): 1.7300 1.7300 5.7357 5.7357 9.0248 9.0248 9.7825 9.7825 10.5201 10.5201 10.9738 10.9738 11.6801 11.6801 12.4186 12.4186 12.9615 12.9615 13.1794 13.1794 13.5354 13.5354 13.7593 13.7593 14.4195 14.4195 15.6568 15.6568 18.8325 18.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1003 0.1527 ( 1166 PWs) bands (ev): 1.8801 1.8801 5.9202 5.9202 9.1253 9.1253 9.1912 9.1912 10.5537 10.5537 10.9738 10.9738 11.6253 11.6253 12.3754 12.3754 12.8717 12.8717 13.1360 13.1360 13.5498 13.5498 13.7659 13.7659 14.6758 14.6758 15.6138 15.6138 18.4817 18.4817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1003 0.3055 ( 1169 PWs) bands (ev): 2.3243 2.3243 6.4507 6.4507 7.9553 7.9553 9.3829 9.3829 10.4561 10.4561 10.9957 10.9957 11.3756 11.3756 12.1840 12.1840 12.7211 12.7211 13.2338 13.2338 13.6744 13.6744 13.7127 13.7127 14.9277 14.9277 15.6830 15.6830 17.6054 17.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1003 0.4582 ( 1171 PWs) bands (ev): 3.0454 3.0454 6.5489 6.5489 7.2668 7.2668 9.5242 9.5242 10.2368 10.2368 10.8740 10.8740 11.3550 11.3550 11.9400 11.9400 12.6380 12.6380 13.4333 13.4333 13.5263 13.5263 13.8674 13.8674 14.8016 14.8016 15.5261 15.5261 17.3457 17.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1003 0.6110 ( 1175 PWs) bands (ev): 4.0179 4.0179 5.2062 5.2062 8.2056 8.2056 9.0630 9.0630 10.3341 10.3341 10.5760 10.5760 11.5647 11.5647 11.7428 11.7428 12.7912 12.7912 13.1449 13.1449 13.6930 13.6930 13.8599 13.8599 14.7389 14.7389 15.0308 15.0308 17.9902 17.9902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0577 0.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0474 0.0000 ( 1173 PWs) bands (ev): 1.5031 1.5031 5.1189 5.1189 9.9436 9.9436 9.9833 9.9833 10.4415 10.4415 10.9188 10.9188 11.5833 11.5833 12.6330 12.6330 12.8835 12.8835 13.4339 13.4339 13.6558 13.6558 13.7209 13.7209 14.5653 14.5653 15.5521 15.5521 19.3361 19.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0474 0.1527 ( 1175 PWs) bands (ev): 1.6544 1.6544 5.3139 5.3139 9.2553 9.2553 10.0321 10.0321 10.4799 10.4799 10.9409 10.9409 11.8412 11.8412 12.5720 12.5720 12.8218 12.8218 13.2238 13.2238 13.3377 13.3377 13.7451 13.7451 15.1391 15.1391 15.4522 15.4522 18.3683 18.3683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0474 0.3055 ( 1165 PWs) bands (ev): 2.1025 2.1025 5.8708 5.8708 7.9250 7.9250 10.2403 10.2403 10.3912 10.3912 11.0919 11.0919 11.7291 11.7291 12.4121 12.4121 12.6943 12.6943 13.1206 13.1206 13.2323 13.2323 13.6045 13.6045 15.1001 15.1001 16.0077 16.0077 17.0774 17.0774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0474 0.4582 ( 1171 PWs) bands (ev): 2.8308 2.8308 6.2621 6.2621 6.9738 6.9738 9.8917 9.8917 10.5332 10.5332 11.2981 11.2981 11.5202 11.5202 12.1240 12.1240 12.4528 12.4528 13.2488 13.2488 13.3432 13.3432 13.4653 13.4653 14.7740 14.7740 15.3159 15.3159 17.6320 17.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0474 0.6110 ( 1170 PWs) bands (ev): 3.8135 3.8135 5.0107 5.0107 7.9477 7.9477 9.0424 9.0424 10.7629 10.7629 11.0008 11.0008 11.8561 11.8561 12.0056 12.0056 12.3630 12.3630 12.7878 12.7878 13.5772 13.5772 13.6255 13.6255 14.5228 14.5228 14.6717 14.6717 18.7263 18.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2816 0.0000 ( 1170 PWs) bands (ev): 1.4320 1.4320 4.8915 4.8915 10.0842 10.0842 10.3711 10.3711 10.4968 10.4968 10.6743 10.6743 11.5861 11.5861 12.5277 12.5277 12.9803 12.9803 13.5255 13.5255 13.7029 13.7029 13.8083 13.8083 14.6324 14.6324 15.5583 15.5583 19.4586 19.4586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7303 0.7303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2816 0.1527 ( 1178 PWs) bands (ev): 1.5830 1.5830 5.0895 5.0895 9.2950 9.2950 10.4310 10.4310 10.5155 10.5155 10.7501 10.7501 12.0988 12.0988 12.3597 12.3597 12.9844 12.9844 13.1236 13.1236 13.3548 13.3548 13.7653 13.7653 15.3850 15.3850 15.4279 15.4279 18.1886 18.1886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9845 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2816 0.3055 ( 1178 PWs) bands (ev): 2.0306 2.0306 5.6531 5.6531 7.9237 7.9237 10.3431 10.3431 10.7425 10.7425 10.9441 10.9441 11.9590 11.9590 12.4803 12.4803 12.7424 12.7424 12.9389 12.9389 13.0760 13.0760 13.6082 13.6082 15.0772 15.0772 16.5157 16.5157 16.6271 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2816 0.4582 ( 1170 PWs) bands (ev): 2.7585 2.7585 6.1074 6.1074 6.9180 6.9180 9.9089 9.9089 11.0995 11.0995 11.1299 11.1299 11.5645 11.5645 12.2112 12.2112 12.4021 12.4021 13.2004 13.2004 13.2799 13.2799 13.3084 13.3084 14.7109 14.7109 15.1971 15.1971 17.9161 17.9161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2816 0.6110 ( 1160 PWs) bands (ev): 3.7408 3.7408 4.9338 4.9338 7.8558 7.8558 9.0147 9.0147 11.1822 11.1822 11.2930 11.2930 11.5083 11.5083 11.9252 11.9252 12.4355 12.4355 12.8616 12.8616 13.4231 13.4231 13.5101 13.5101 14.4275 14.4275 14.5183 14.5183 19.1583 19.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8218 ev ! total energy = -135.17566245 Ry Harris-Foulkes estimate = -135.17566245 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.80203157 Ry hartree contribution = 17.68259637 Ry xc contribution = -67.56392245 Ry ewald contribution = -102.09598400 Ry smearing contrib. (-TS) = -0.00038394 Ry convergence has been achieved in 11 iterations Writing output data file FeB.save init_run : 3.76s CPU 3.94s WALL ( 1 calls) electrons : 94.78s CPU 97.68s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.74s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 79.64s CPU 82.11s WALL ( 11 calls) sum_band : 14.79s CPU 15.06s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.02s WALL ( 12 calls) newd : 0.32s CPU 0.32s WALL ( 12 calls) mix_rho : 0.02s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 5980 calls) cegterg : 76.94s CPU 78.80s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 5.92s CPU 6.10s WALL ( 2860 calls) addusdens : 0.09s CPU 0.10s WALL ( 11 calls) Called by *egterg: h_psi : 44.68s CPU 46.34s WALL ( 10650 calls) s_psi : 2.84s CPU 2.95s WALL ( 10650 calls) g_psi : 0.09s CPU 0.07s WALL ( 7530 calls) cdiaghg : 26.96s CPU 27.22s WALL ( 10390 calls) cegterg:over : 1.85s CPU 1.82s WALL ( 7530 calls) cegterg:upda : 1.19s CPU 1.27s WALL ( 7530 calls) cegterg:last : 0.59s CPU 0.57s WALL ( 2862 calls) cdiaghg:chol : 1.45s CPU 1.43s WALL ( 10390 calls) cdiaghg:inve : 0.47s CPU 0.42s WALL ( 10390 calls) cdiaghg:para : 1.70s CPU 1.84s WALL ( 20780 calls) Called by h_psi: h_psi:vloc : 38.51s CPU 40.10s WALL ( 10650 calls) h_psi:vnl : 6.12s CPU 6.19s WALL ( 10650 calls) add_vuspsi : 3.24s CPU 3.28s WALL ( 10650 calls) General routines calbec : 3.74s CPU 3.80s WALL ( 13510 calls) fft : 0.04s CPU 0.04s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 43.44s CPU 44.94s WALL ( 1122056 calls) interpolate : 0.02s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 21.04s CPU 21.79s WALL ( 1122504 calls) PWSCF : 1m44.06s CPU 1m52.05s WALL This run was terminated on: 14:24:47 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=