Program PWSCF v.5.1.1 starts on 21Jul2015 at 5: 8: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 8 2 402 160 28 Max 15 9 3 409 169 35 Sum 717 399 129 19569 7889 1537 bravais-lattice index = 14 lattice parameter (alat) = 5.4936 a.u. unit-cell volume = 201.2629 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.493588 celldm(2)= 1.000000 celldm(3)= 1.296833 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.351796 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.351796 0.936077 0.000000 ) a(3) = ( 0.000000 0.000000 1.296833 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.375820 -0.000000 ) b(2) = ( 0.000000 1.068289 -0.000000 ) b(3) = ( 0.000000 0.000000 0.771109 ) PseudoPot. # 1 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 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 1135 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 352 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1101585), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2203169), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.3304754), wk = 0.0028571 k( 5) = ( 0.0000000 0.1068289 -0.0000000), wk = 0.0028571 k( 6) = ( 0.0000000 0.1068289 0.1101585), wk = 0.0028571 k( 7) = ( 0.0000000 0.1068289 0.2203169), wk = 0.0028571 k( 8) = ( 0.0000000 0.1068289 0.3304754), wk = 0.0028571 k( 9) = ( 0.0000000 0.2136577 -0.0000000), wk = 0.0028571 k( 10) = ( 0.0000000 0.2136577 0.1101585), wk = 0.0028571 k( 11) = ( 0.0000000 0.2136577 0.2203169), wk = 0.0028571 k( 12) = ( 0.0000000 0.2136577 0.3304754), wk = 0.0028571 k( 13) = ( 0.0000000 0.3204866 -0.0000000), wk = 0.0028571 k( 14) = ( 0.0000000 0.3204866 0.1101585), wk = 0.0028571 k( 15) = ( 0.0000000 0.3204866 0.2203169), wk = 0.0028571 k( 16) = ( 0.0000000 0.3204866 0.3304754), wk = 0.0028571 k( 17) = ( 0.0000000 0.4273155 -0.0000000), wk = 0.0028571 k( 18) = ( 0.0000000 0.4273155 0.1101585), wk = 0.0028571 k( 19) = ( 0.0000000 0.4273155 0.2203169), wk = 0.0028571 k( 20) = ( 0.0000000 0.4273155 0.3304754), wk = 0.0028571 k( 21) = ( 0.0000000 -0.5341443 0.0000000), wk = 0.0014286 k( 22) = ( 0.0000000 -0.5341443 0.1101585), wk = 0.0028571 k( 23) = ( 0.0000000 -0.5341443 0.2203169), wk = 0.0028571 k( 24) = ( 0.0000000 -0.5341443 0.3304754), wk = 0.0028571 k( 25) = ( 0.1000000 0.0375820 -0.0000000), wk = 0.0028571 k( 26) = ( 0.1000000 0.0375820 0.1101585), wk = 0.0028571 k( 27) = ( 0.1000000 0.0375820 0.2203169), wk = 0.0028571 k( 28) = ( 0.1000000 0.0375820 0.3304754), wk = 0.0028571 k( 29) = ( 0.1000000 0.1444109 -0.0000000), wk = 0.0028571 k( 30) = ( 0.1000000 0.1444109 0.1101585), wk = 0.0028571 k( 31) = ( 0.1000000 0.1444109 0.2203169), wk = 0.0028571 k( 32) = ( 0.1000000 0.1444109 0.3304754), wk = 0.0028571 k( 33) = ( 0.1000000 0.2512397 -0.0000000), wk = 0.0028571 k( 34) = ( 0.1000000 0.2512397 0.1101585), wk = 0.0028571 k( 35) = ( 0.1000000 0.2512397 0.2203169), wk = 0.0028571 k( 36) = ( 0.1000000 0.2512397 0.3304754), wk = 0.0028571 k( 37) = ( 0.1000000 0.3580686 -0.0000000), wk = 0.0028571 k( 38) = ( 0.1000000 0.3580686 0.1101585), wk = 0.0028571 k( 39) = ( 0.1000000 0.3580686 0.2203169), wk = 0.0028571 k( 40) = ( 0.1000000 0.3580686 0.3304754), wk = 0.0028571 k( 41) = ( 0.1000000 0.4648975 -0.0000000), wk = 0.0028571 k( 42) = ( 0.1000000 0.4648975 0.1101585), wk = 0.0028571 k( 43) = ( 0.1000000 0.4648975 0.2203169), wk = 0.0028571 k( 44) = ( 0.1000000 0.4648975 0.3304754), wk = 0.0028571 k( 45) = ( 0.1000000 -0.4965623 0.0000000), wk = 0.0028571 k( 46) = ( 0.1000000 -0.4965623 0.1101585), wk = 0.0028571 k( 47) = ( 0.1000000 -0.4965623 0.2203169), wk = 0.0028571 k( 48) = ( 0.1000000 -0.4965623 0.3304754), wk = 0.0028571 k( 49) = ( 0.1000000 -0.3897335 0.0000000), wk = 0.0028571 k( 50) = ( 0.1000000 -0.3897335 0.1101585), wk = 0.0028571 k( 51) = ( 0.1000000 -0.3897335 0.2203169), wk = 0.0028571 k( 52) = ( 0.1000000 -0.3897335 0.3304754), wk = 0.0028571 k( 53) = ( 0.1000000 -0.2829046 0.0000000), wk = 0.0028571 k( 54) = ( 0.1000000 -0.2829046 0.1101585), wk = 0.0028571 k( 55) = ( 0.1000000 -0.2829046 0.2203169), wk = 0.0028571 k( 56) = ( 0.1000000 -0.2829046 0.3304754), wk = 0.0028571 k( 57) = ( 0.1000000 -0.1760757 0.0000000), wk = 0.0028571 k( 58) = ( 0.1000000 -0.1760757 0.1101585), wk = 0.0028571 k( 59) = ( 0.1000000 -0.1760757 0.2203169), wk = 0.0028571 k( 60) = ( 0.1000000 -0.1760757 0.3304754), wk = 0.0028571 k( 61) = ( 0.1000000 -0.0692469 -0.0000000), wk = 0.0028571 k( 62) = ( 0.1000000 -0.0692469 0.1101585), wk = 0.0028571 k( 63) = ( 0.1000000 -0.0692469 0.2203169), wk = 0.0028571 k( 64) = ( 0.1000000 -0.0692469 0.3304754), wk = 0.0028571 k( 65) = ( 0.2000000 0.0751640 -0.0000000), wk = 0.0028571 k( 66) = ( 0.2000000 0.0751640 0.1101585), wk = 0.0028571 k( 67) = ( 0.2000000 0.0751640 0.2203169), wk = 0.0028571 k( 68) = ( 0.2000000 0.0751640 0.3304754), wk = 0.0028571 k( 69) = ( 0.2000000 0.1819929 -0.0000000), wk = 0.0028571 k( 70) = ( 0.2000000 0.1819929 0.1101585), wk = 0.0028571 k( 71) = ( 0.2000000 0.1819929 0.2203169), wk = 0.0028571 k( 72) = ( 0.2000000 0.1819929 0.3304754), wk = 0.0028571 k( 73) = ( 0.2000000 0.2888218 -0.0000000), wk = 0.0028571 k( 74) = ( 0.2000000 0.2888218 0.1101585), wk = 0.0028571 k( 75) = ( 0.2000000 0.2888218 0.2203169), wk = 0.0028571 k( 76) = ( 0.2000000 0.2888218 0.3304754), wk = 0.0028571 k( 77) = ( 0.2000000 0.3956506 -0.0000000), wk = 0.0028571 k( 78) = ( 0.2000000 0.3956506 0.1101585), wk = 0.0028571 k( 79) = ( 0.2000000 0.3956506 0.2203169), wk = 0.0028571 k( 80) = ( 0.2000000 0.3956506 0.3304754), wk = 0.0028571 k( 81) = ( 0.2000000 0.5024795 -0.0000000), wk = 0.0028571 k( 82) = ( 0.2000000 0.5024795 0.1101585), wk = 0.0028571 k( 83) = ( 0.2000000 0.5024795 0.2203169), wk = 0.0028571 k( 84) = ( 0.2000000 0.5024795 0.3304754), wk = 0.0028571 k( 85) = ( 0.2000000 -0.4589803 0.0000000), wk = 0.0028571 k( 86) = ( 0.2000000 -0.4589803 0.1101585), wk = 0.0028571 k( 87) = ( 0.2000000 -0.4589803 0.2203169), wk = 0.0028571 k( 88) = ( 0.2000000 -0.4589803 0.3304754), wk = 0.0028571 k( 89) = ( 0.2000000 -0.3521515 0.0000000), wk = 0.0028571 k( 90) = ( 0.2000000 -0.3521515 0.1101585), wk = 0.0028571 k( 91) = ( 0.2000000 -0.3521515 0.2203169), wk = 0.0028571 k( 92) = ( 0.2000000 -0.3521515 0.3304754), wk = 0.0028571 k( 93) = ( 0.2000000 -0.2453226 0.0000000), wk = 0.0028571 k( 94) = ( 0.2000000 -0.2453226 0.1101585), wk = 0.0028571 k( 95) = ( 0.2000000 -0.2453226 0.2203169), wk = 0.0028571 k( 96) = ( 0.2000000 -0.2453226 0.3304754), wk = 0.0028571 k( 97) = ( 0.2000000 -0.1384937 -0.0000000), wk = 0.0028571 k( 98) = ( 0.2000000 -0.1384937 0.1101585), wk = 0.0028571 k( 99) = ( 0.2000000 -0.1384937 0.2203169), wk = 0.0028571 k( 100) = ( 0.2000000 -0.1384937 0.3304754), wk = 0.0028571 k( 101) = ( 0.2000000 -0.0316649 -0.0000000), wk = 0.0028571 k( 102) = ( 0.2000000 -0.0316649 0.1101585), wk = 0.0028571 k( 103) = ( 0.2000000 -0.0316649 0.2203169), wk = 0.0028571 k( 104) = ( 0.2000000 -0.0316649 0.3304754), wk = 0.0028571 k( 105) = ( 0.3000000 0.1127460 -0.0000000), wk = 0.0028571 k( 106) = ( 0.3000000 0.1127460 0.1101585), wk = 0.0028571 k( 107) = ( 0.3000000 0.1127460 0.2203169), wk = 0.0028571 k( 108) = ( 0.3000000 0.1127460 0.3304754), wk = 0.0028571 k( 109) = ( 0.3000000 0.2195749 -0.0000000), wk = 0.0028571 k( 110) = ( 0.3000000 0.2195749 0.1101585), wk = 0.0028571 k( 111) = ( 0.3000000 0.2195749 0.2203169), wk = 0.0028571 k( 112) = ( 0.3000000 0.2195749 0.3304754), wk = 0.0028571 k( 113) = ( 0.3000000 0.3264038 -0.0000000), wk = 0.0028571 k( 114) = ( 0.3000000 0.3264038 0.1101585), wk = 0.0028571 k( 115) = ( 0.3000000 0.3264038 0.2203169), wk = 0.0028571 k( 116) = ( 0.3000000 0.3264038 0.3304754), wk = 0.0028571 k( 117) = ( 0.3000000 0.4332326 -0.0000000), wk = 0.0028571 k( 118) = ( 0.3000000 0.4332326 0.1101585), wk = 0.0028571 k( 119) = ( 0.3000000 0.4332326 0.2203169), wk = 0.0028571 k( 120) = ( 0.3000000 0.4332326 0.3304754), wk = 0.0028571 k( 121) = ( 0.3000000 0.5400615 -0.0000000), wk = 0.0028571 k( 122) = ( 0.3000000 0.5400615 0.1101585), wk = 0.0028571 k( 123) = ( 0.3000000 0.5400615 0.2203169), wk = 0.0028571 k( 124) = ( 0.3000000 0.5400615 0.3304754), wk = 0.0028571 k( 125) = ( 0.3000000 -0.4213983 0.0000000), wk = 0.0028571 k( 126) = ( 0.3000000 -0.4213983 0.1101585), wk = 0.0028571 k( 127) = ( 0.3000000 -0.4213983 0.2203169), wk = 0.0028571 k( 128) = ( 0.3000000 -0.4213983 0.3304754), wk = 0.0028571 k( 129) = ( 0.3000000 -0.3145695 0.0000000), wk = 0.0028571 k( 130) = ( 0.3000000 -0.3145695 0.1101585), wk = 0.0028571 k( 131) = ( 0.3000000 -0.3145695 0.2203169), wk = 0.0028571 k( 132) = ( 0.3000000 -0.3145695 0.3304754), wk = 0.0028571 k( 133) = ( 0.3000000 -0.2077406 -0.0000000), wk = 0.0028571 k( 134) = ( 0.3000000 -0.2077406 0.1101585), wk = 0.0028571 k( 135) = ( 0.3000000 -0.2077406 0.2203169), wk = 0.0028571 k( 136) = ( 0.3000000 -0.2077406 0.3304754), wk = 0.0028571 k( 137) = ( 0.3000000 -0.1009117 -0.0000000), wk = 0.0028571 k( 138) = ( 0.3000000 -0.1009117 0.1101585), wk = 0.0028571 k( 139) = ( 0.3000000 -0.1009117 0.2203169), wk = 0.0028571 k( 140) = ( 0.3000000 -0.1009117 0.3304754), wk = 0.0028571 k( 141) = ( 0.3000000 0.0059172 -0.0000000), wk = 0.0028571 k( 142) = ( 0.3000000 0.0059172 0.1101585), wk = 0.0028571 k( 143) = ( 0.3000000 0.0059172 0.2203169), wk = 0.0028571 k( 144) = ( 0.3000000 0.0059172 0.3304754), wk = 0.0028571 k( 145) = ( 0.4000000 0.1503280 -0.0000000), wk = 0.0028571 k( 146) = ( 0.4000000 0.1503280 0.1101585), wk = 0.0028571 k( 147) = ( 0.4000000 0.1503280 0.2203169), wk = 0.0028571 k( 148) = ( 0.4000000 0.1503280 0.3304754), wk = 0.0028571 k( 149) = ( 0.4000000 0.2571569 -0.0000000), wk = 0.0028571 k( 150) = ( 0.4000000 0.2571569 0.1101585), wk = 0.0028571 k( 151) = ( 0.4000000 0.2571569 0.2203169), wk = 0.0028571 k( 152) = ( 0.4000000 0.2571569 0.3304754), wk = 0.0028571 k( 153) = ( 0.4000000 0.3639858 -0.0000000), wk = 0.0028571 k( 154) = ( 0.4000000 0.3639858 0.1101585), wk = 0.0028571 k( 155) = ( 0.4000000 0.3639858 0.2203169), wk = 0.0028571 k( 156) = ( 0.4000000 0.3639858 0.3304754), wk = 0.0028571 k( 157) = ( 0.4000000 0.4708146 -0.0000000), wk = 0.0028571 k( 158) = ( 0.4000000 0.4708146 0.1101585), wk = 0.0028571 k( 159) = ( 0.4000000 0.4708146 0.2203169), wk = 0.0028571 k( 160) = ( 0.4000000 0.4708146 0.3304754), wk = 0.0028571 k( 161) = ( 0.4000000 0.5776435 -0.0000000), wk = 0.0028571 k( 162) = ( 0.4000000 0.5776435 0.1101585), wk = 0.0028571 k( 163) = ( 0.4000000 0.5776435 0.2203169), wk = 0.0028571 k( 164) = ( 0.4000000 0.5776435 0.3304754), wk = 0.0028571 k( 165) = ( 0.4000000 -0.3838163 0.0000000), wk = 0.0028571 k( 166) = ( 0.4000000 -0.3838163 0.1101585), wk = 0.0028571 k( 167) = ( 0.4000000 -0.3838163 0.2203169), wk = 0.0028571 k( 168) = ( 0.4000000 -0.3838163 0.3304754), wk = 0.0028571 k( 169) = ( 0.4000000 -0.2769874 -0.0000000), wk = 0.0028571 k( 170) = ( 0.4000000 -0.2769874 0.1101585), wk = 0.0028571 k( 171) = ( 0.4000000 -0.2769874 0.2203169), wk = 0.0028571 k( 172) = ( 0.4000000 -0.2769874 0.3304754), wk = 0.0028571 k( 173) = ( 0.4000000 -0.1701586 -0.0000000), wk = 0.0028571 k( 174) = ( 0.4000000 -0.1701586 0.1101585), wk = 0.0028571 k( 175) = ( 0.4000000 -0.1701586 0.2203169), wk = 0.0028571 k( 176) = ( 0.4000000 -0.1701586 0.3304754), wk = 0.0028571 k( 177) = ( 0.4000000 -0.0633297 -0.0000000), wk = 0.0028571 k( 178) = ( 0.4000000 -0.0633297 0.1101585), wk = 0.0028571 k( 179) = ( 0.4000000 -0.0633297 0.2203169), wk = 0.0028571 k( 180) = ( 0.4000000 -0.0633297 0.3304754), wk = 0.0028571 k( 181) = ( 0.4000000 0.0434992 -0.0000000), wk = 0.0028571 k( 182) = ( 0.4000000 0.0434992 0.1101585), wk = 0.0028571 k( 183) = ( 0.4000000 0.0434992 0.2203169), wk = 0.0028571 k( 184) = ( 0.4000000 0.0434992 0.3304754), wk = 0.0028571 k( 185) = ( -0.5000000 -0.1879100 0.0000000), wk = 0.0014286 k( 186) = ( -0.5000000 -0.1879100 0.1101585), wk = 0.0028571 k( 187) = ( -0.5000000 -0.1879100 0.2203169), wk = 0.0028571 k( 188) = ( -0.5000000 -0.1879100 0.3304754), wk = 0.0028571 k( 189) = ( -0.5000000 -0.0810812 0.0000000), wk = 0.0028571 k( 190) = ( -0.5000000 -0.0810812 0.1101585), wk = 0.0028571 k( 191) = ( -0.5000000 -0.0810812 0.2203169), wk = 0.0028571 k( 192) = ( -0.5000000 -0.0810812 0.3304754), wk = 0.0028571 k( 193) = ( -0.5000000 0.0257477 0.0000000), wk = 0.0028571 k( 194) = ( -0.5000000 0.0257477 0.1101585), wk = 0.0028571 k( 195) = ( -0.5000000 0.0257477 0.2203169), wk = 0.0028571 k( 196) = ( -0.5000000 0.0257477 0.3304754), wk = 0.0028571 k( 197) = ( -0.5000000 0.1325766 0.0000000), wk = 0.0028571 k( 198) = ( -0.5000000 0.1325766 0.1101585), wk = 0.0028571 k( 199) = ( -0.5000000 0.1325766 0.2203169), wk = 0.0028571 k( 200) = ( -0.5000000 0.1325766 0.3304754), wk = 0.0028571 k( 201) = ( -0.5000000 0.2394054 0.0000000), wk = 0.0028571 k( 202) = ( -0.5000000 0.2394054 0.1101585), wk = 0.0028571 k( 203) = ( -0.5000000 0.2394054 0.2203169), wk = 0.0028571 k( 204) = ( -0.5000000 0.2394054 0.3304754), wk = 0.0028571 k( 205) = ( -0.5000000 -0.7220544 0.0000000), wk = 0.0014286 k( 206) = ( -0.5000000 -0.7220544 0.1101585), wk = 0.0028571 k( 207) = ( -0.5000000 -0.7220544 0.2203169), wk = 0.0028571 k( 208) = ( -0.5000000 -0.7220544 0.3304754), wk = 0.0028571 k( 209) = ( 0.0000000 -0.1068289 0.1101585), wk = 0.0028571 k( 210) = ( 0.0000000 -0.1068289 0.2203169), wk = 0.0028571 k( 211) = ( 0.0000000 -0.1068289 0.3304754), wk = 0.0028571 k( 212) = ( 0.0000000 -0.2136577 0.1101585), wk = 0.0028571 k( 213) = ( 0.0000000 -0.2136577 0.2203169), wk = 0.0028571 k( 214) = ( 0.0000000 -0.2136577 0.3304754), wk = 0.0028571 k( 215) = ( 0.0000000 -0.3204866 0.1101585), wk = 0.0028571 k( 216) = ( 0.0000000 -0.3204866 0.2203169), wk = 0.0028571 k( 217) = ( 0.0000000 -0.3204866 0.3304754), wk = 0.0028571 k( 218) = ( 0.0000000 -0.4273155 0.1101585), wk = 0.0028571 k( 219) = ( 0.0000000 -0.4273155 0.2203169), wk = 0.0028571 k( 220) = ( 0.0000000 -0.4273155 0.3304754), wk = 0.0028571 k( 221) = ( -0.1000000 -0.0375820 0.1101585), wk = 0.0028571 k( 222) = ( -0.1000000 -0.0375820 0.2203169), wk = 0.0028571 k( 223) = ( -0.1000000 -0.0375820 0.3304754), wk = 0.0028571 k( 224) = ( -0.1000000 -0.1444109 0.1101585), wk = 0.0028571 k( 225) = ( -0.1000000 -0.1444109 0.2203169), wk = 0.0028571 k( 226) = ( -0.1000000 -0.1444109 0.3304754), wk = 0.0028571 k( 227) = ( -0.1000000 -0.2512397 0.1101585), wk = 0.0028571 k( 228) = ( -0.1000000 -0.2512397 0.2203169), wk = 0.0028571 k( 229) = ( -0.1000000 -0.2512397 0.3304754), wk = 0.0028571 k( 230) = ( -0.1000000 -0.3580686 0.1101585), wk = 0.0028571 k( 231) = ( -0.1000000 -0.3580686 0.2203169), wk = 0.0028571 k( 232) = ( -0.1000000 -0.3580686 0.3304754), wk = 0.0028571 k( 233) = ( -0.1000000 -0.4648975 0.1101585), wk = 0.0028571 k( 234) = ( -0.1000000 -0.4648975 0.2203169), wk = 0.0028571 k( 235) = ( -0.1000000 -0.4648975 0.3304754), wk = 0.0028571 k( 236) = ( -0.1000000 0.4965623 0.1101585), wk = 0.0028571 k( 237) = ( -0.1000000 0.4965623 0.2203169), wk = 0.0028571 k( 238) = ( -0.1000000 0.4965623 0.3304754), wk = 0.0028571 k( 239) = ( -0.1000000 0.3897335 0.1101585), wk = 0.0028571 k( 240) = ( -0.1000000 0.3897335 0.2203169), wk = 0.0028571 k( 241) = ( -0.1000000 0.3897335 0.3304754), wk = 0.0028571 k( 242) = ( -0.1000000 0.2829046 0.1101585), wk = 0.0028571 k( 243) = ( -0.1000000 0.2829046 0.2203169), wk = 0.0028571 k( 244) = ( -0.1000000 0.2829046 0.3304754), wk = 0.0028571 k( 245) = ( -0.1000000 0.1760757 0.1101585), wk = 0.0028571 k( 246) = ( -0.1000000 0.1760757 0.2203169), wk = 0.0028571 k( 247) = ( -0.1000000 0.1760757 0.3304754), wk = 0.0028571 k( 248) = ( -0.1000000 0.0692469 0.1101585), wk = 0.0028571 k( 249) = ( -0.1000000 0.0692469 0.2203169), wk = 0.0028571 k( 250) = ( -0.1000000 0.0692469 0.3304754), wk = 0.0028571 k( 251) = ( -0.2000000 -0.0751640 0.1101585), wk = 0.0028571 k( 252) = ( -0.2000000 -0.0751640 0.2203169), wk = 0.0028571 k( 253) = ( -0.2000000 -0.0751640 0.3304754), wk = 0.0028571 k( 254) = ( -0.2000000 -0.1819929 0.1101585), wk = 0.0028571 k( 255) = ( -0.2000000 -0.1819929 0.2203169), wk = 0.0028571 k( 256) = ( -0.2000000 -0.1819929 0.3304754), wk = 0.0028571 k( 257) = ( -0.2000000 -0.2888218 0.1101585), wk = 0.0028571 k( 258) = ( -0.2000000 -0.2888218 0.2203169), wk = 0.0028571 k( 259) = ( -0.2000000 -0.2888218 0.3304754), wk = 0.0028571 k( 260) = ( -0.2000000 -0.3956506 0.1101585), wk = 0.0028571 k( 261) = ( -0.2000000 -0.3956506 0.2203169), wk = 0.0028571 k( 262) = ( -0.2000000 -0.3956506 0.3304754), wk = 0.0028571 k( 263) = ( -0.2000000 -0.5024795 0.1101585), wk = 0.0028571 k( 264) = ( -0.2000000 -0.5024795 0.2203169), wk = 0.0028571 k( 265) = ( -0.2000000 -0.5024795 0.3304754), wk = 0.0028571 k( 266) = ( -0.2000000 0.4589803 0.1101585), wk = 0.0028571 k( 267) = ( -0.2000000 0.4589803 0.2203169), wk = 0.0028571 k( 268) = ( -0.2000000 0.4589803 0.3304754), wk = 0.0028571 k( 269) = ( -0.2000000 0.3521515 0.1101585), wk = 0.0028571 k( 270) = ( -0.2000000 0.3521515 0.2203169), wk = 0.0028571 k( 271) = ( -0.2000000 0.3521515 0.3304754), wk = 0.0028571 k( 272) = ( -0.2000000 0.2453226 0.1101585), wk = 0.0028571 k( 273) = ( -0.2000000 0.2453226 0.2203169), wk = 0.0028571 k( 274) = ( -0.2000000 0.2453226 0.3304754), wk = 0.0028571 k( 275) = ( -0.2000000 0.1384937 0.1101585), wk = 0.0028571 k( 276) = ( -0.2000000 0.1384937 0.2203169), wk = 0.0028571 k( 277) = ( -0.2000000 0.1384937 0.3304754), wk = 0.0028571 k( 278) = ( -0.2000000 0.0316649 0.1101585), wk = 0.0028571 k( 279) = ( -0.2000000 0.0316649 0.2203169), wk = 0.0028571 k( 280) = ( -0.2000000 0.0316649 0.3304754), wk = 0.0028571 k( 281) = ( -0.3000000 -0.1127460 0.1101585), wk = 0.0028571 k( 282) = ( -0.3000000 -0.1127460 0.2203169), wk = 0.0028571 k( 283) = ( -0.3000000 -0.1127460 0.3304754), wk = 0.0028571 k( 284) = ( -0.3000000 -0.2195749 0.1101585), wk = 0.0028571 k( 285) = ( -0.3000000 -0.2195749 0.2203169), wk = 0.0028571 k( 286) = ( -0.3000000 -0.2195749 0.3304754), wk = 0.0028571 k( 287) = ( -0.3000000 -0.3264038 0.1101585), wk = 0.0028571 k( 288) = ( -0.3000000 -0.3264038 0.2203169), wk = 0.0028571 k( 289) = ( -0.3000000 -0.3264038 0.3304754), wk = 0.0028571 k( 290) = ( -0.3000000 -0.4332326 0.1101585), wk = 0.0028571 k( 291) = ( -0.3000000 -0.4332326 0.2203169), wk = 0.0028571 k( 292) = ( -0.3000000 -0.4332326 0.3304754), wk = 0.0028571 k( 293) = ( -0.3000000 -0.5400615 0.1101585), wk = 0.0028571 k( 294) = ( -0.3000000 -0.5400615 0.2203169), wk = 0.0028571 k( 295) = ( -0.3000000 -0.5400615 0.3304754), wk = 0.0028571 k( 296) = ( -0.3000000 0.4213983 0.1101585), wk = 0.0028571 k( 297) = ( -0.3000000 0.4213983 0.2203169), wk = 0.0028571 k( 298) = ( -0.3000000 0.4213983 0.3304754), wk = 0.0028571 k( 299) = ( -0.3000000 0.3145695 0.1101585), wk = 0.0028571 k( 300) = ( -0.3000000 0.3145695 0.2203169), wk = 0.0028571 k( 301) = ( -0.3000000 0.3145695 0.3304754), wk = 0.0028571 k( 302) = ( -0.3000000 0.2077406 0.1101585), wk = 0.0028571 k( 303) = ( -0.3000000 0.2077406 0.2203169), wk = 0.0028571 k( 304) = ( -0.3000000 0.2077406 0.3304754), wk = 0.0028571 k( 305) = ( -0.3000000 0.1009117 0.1101585), wk = 0.0028571 k( 306) = ( -0.3000000 0.1009117 0.2203169), wk = 0.0028571 k( 307) = ( -0.3000000 0.1009117 0.3304754), wk = 0.0028571 k( 308) = ( -0.3000000 -0.0059172 0.1101585), wk = 0.0028571 k( 309) = ( -0.3000000 -0.0059172 0.2203169), wk = 0.0028571 k( 310) = ( -0.3000000 -0.0059172 0.3304754), wk = 0.0028571 k( 311) = ( -0.4000000 -0.1503280 0.1101585), wk = 0.0028571 k( 312) = ( -0.4000000 -0.1503280 0.2203169), wk = 0.0028571 k( 313) = ( -0.4000000 -0.1503280 0.3304754), wk = 0.0028571 k( 314) = ( -0.4000000 -0.2571569 0.1101585), wk = 0.0028571 k( 315) = ( -0.4000000 -0.2571569 0.2203169), wk = 0.0028571 k( 316) = ( -0.4000000 -0.2571569 0.3304754), wk = 0.0028571 k( 317) = ( -0.4000000 -0.3639858 0.1101585), wk = 0.0028571 k( 318) = ( -0.4000000 -0.3639858 0.2203169), wk = 0.0028571 k( 319) = ( -0.4000000 -0.3639858 0.3304754), wk = 0.0028571 k( 320) = ( -0.4000000 -0.4708146 0.1101585), wk = 0.0028571 k( 321) = ( -0.4000000 -0.4708146 0.2203169), wk = 0.0028571 k( 322) = ( -0.4000000 -0.4708146 0.3304754), wk = 0.0028571 k( 323) = ( -0.4000000 -0.5776435 0.1101585), wk = 0.0028571 k( 324) = ( -0.4000000 -0.5776435 0.2203169), wk = 0.0028571 k( 325) = ( -0.4000000 -0.5776435 0.3304754), wk = 0.0028571 k( 326) = ( -0.4000000 0.3838163 0.1101585), wk = 0.0028571 k( 327) = ( -0.4000000 0.3838163 0.2203169), wk = 0.0028571 k( 328) = ( -0.4000000 0.3838163 0.3304754), wk = 0.0028571 k( 329) = ( -0.4000000 0.2769874 0.1101585), wk = 0.0028571 k( 330) = ( -0.4000000 0.2769874 0.2203169), wk = 0.0028571 k( 331) = ( -0.4000000 0.2769874 0.3304754), wk = 0.0028571 k( 332) = ( -0.4000000 0.1701586 0.1101585), wk = 0.0028571 k( 333) = ( -0.4000000 0.1701586 0.2203169), wk = 0.0028571 k( 334) = ( -0.4000000 0.1701586 0.3304754), wk = 0.0028571 k( 335) = ( -0.4000000 0.0633297 0.1101585), wk = 0.0028571 k( 336) = ( -0.4000000 0.0633297 0.2203169), wk = 0.0028571 k( 337) = ( -0.4000000 0.0633297 0.3304754), wk = 0.0028571 k( 338) = ( -0.4000000 -0.0434992 0.1101585), wk = 0.0028571 k( 339) = ( -0.4000000 -0.0434992 0.2203169), wk = 0.0028571 k( 340) = ( -0.4000000 -0.0434992 0.3304754), wk = 0.0028571 k( 341) = ( 0.5000000 0.0810812 0.1101585), wk = 0.0028571 k( 342) = ( 0.5000000 0.0810812 0.2203169), wk = 0.0028571 k( 343) = ( 0.5000000 0.0810812 0.3304754), wk = 0.0028571 k( 344) = ( 0.5000000 -0.0257477 0.1101585), wk = 0.0028571 k( 345) = ( 0.5000000 -0.0257477 0.2203169), wk = 0.0028571 k( 346) = ( 0.5000000 -0.0257477 0.3304754), wk = 0.0028571 k( 347) = ( 0.5000000 -0.1325766 0.1101585), wk = 0.0028571 k( 348) = ( 0.5000000 -0.1325766 0.2203169), wk = 0.0028571 k( 349) = ( 0.5000000 -0.1325766 0.3304754), wk = 0.0028571 k( 350) = ( 0.5000000 -0.2394054 0.1101585), wk = 0.0028571 k( 351) = ( 0.5000000 -0.2394054 0.2203169), wk = 0.0028571 k( 352) = ( 0.5000000 -0.2394054 0.3304754), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0028571 k( 6) = ( 0.0000000 0.1000000 0.1428571), wk = 0.0028571 k( 7) = ( 0.0000000 0.1000000 0.2857143), wk = 0.0028571 k( 8) = ( 0.0000000 0.1000000 0.4285714), wk = 0.0028571 k( 9) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0028571 k( 10) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0028571 k( 11) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0028571 k( 12) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0028571 k( 13) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0028571 k( 14) = ( 0.0000000 0.3000000 0.1428571), wk = 0.0028571 k( 15) = ( 0.0000000 0.3000000 0.2857143), wk = 0.0028571 k( 16) = ( 0.0000000 0.3000000 0.4285714), wk = 0.0028571 k( 17) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0028571 k( 18) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0028571 k( 19) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0028571 k( 20) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0028571 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0014286 k( 22) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0028571 k( 23) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0028571 k( 24) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0028571 k( 25) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0028571 k( 26) = ( 0.1000000 0.0000000 0.1428571), wk = 0.0028571 k( 27) = ( 0.1000000 0.0000000 0.2857143), wk = 0.0028571 k( 28) = ( 0.1000000 0.0000000 0.4285714), wk = 0.0028571 k( 29) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0028571 k( 30) = ( 0.1000000 0.1000000 0.1428571), wk = 0.0028571 k( 31) = ( 0.1000000 0.1000000 0.2857143), wk = 0.0028571 k( 32) = ( 0.1000000 0.1000000 0.4285714), wk = 0.0028571 k( 33) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0028571 k( 34) = ( 0.1000000 0.2000000 0.1428571), wk = 0.0028571 k( 35) = ( 0.1000000 0.2000000 0.2857143), wk = 0.0028571 k( 36) = ( 0.1000000 0.2000000 0.4285714), wk = 0.0028571 k( 37) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0028571 k( 38) = ( 0.1000000 0.3000000 0.1428571), wk = 0.0028571 k( 39) = ( 0.1000000 0.3000000 0.2857143), wk = 0.0028571 k( 40) = ( 0.1000000 0.3000000 0.4285714), wk = 0.0028571 k( 41) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0028571 k( 42) = ( 0.1000000 0.4000000 0.1428571), wk = 0.0028571 k( 43) = ( 0.1000000 0.4000000 0.2857143), wk = 0.0028571 k( 44) = ( 0.1000000 0.4000000 0.4285714), wk = 0.0028571 k( 45) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0028571 k( 46) = ( 0.1000000 -0.5000000 0.1428571), wk = 0.0028571 k( 47) = ( 0.1000000 -0.5000000 0.2857143), wk = 0.0028571 k( 48) = ( 0.1000000 -0.5000000 0.4285714), wk = 0.0028571 k( 49) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0028571 k( 50) = ( 0.1000000 -0.4000000 0.1428571), wk = 0.0028571 k( 51) = ( 0.1000000 -0.4000000 0.2857143), wk = 0.0028571 k( 52) = ( 0.1000000 -0.4000000 0.4285714), wk = 0.0028571 k( 53) = ( 0.1000000 -0.3000000 0.0000000), wk = 0.0028571 k( 54) = ( 0.1000000 -0.3000000 0.1428571), wk = 0.0028571 k( 55) = ( 0.1000000 -0.3000000 0.2857143), wk = 0.0028571 k( 56) = ( 0.1000000 -0.3000000 0.4285714), wk = 0.0028571 k( 57) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0028571 k( 58) = ( 0.1000000 -0.2000000 0.1428571), wk = 0.0028571 k( 59) = ( 0.1000000 -0.2000000 0.2857143), wk = 0.0028571 k( 60) = ( 0.1000000 -0.2000000 0.4285714), wk = 0.0028571 k( 61) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0028571 k( 62) = ( 0.1000000 -0.1000000 0.1428571), wk = 0.0028571 k( 63) = ( 0.1000000 -0.1000000 0.2857143), wk = 0.0028571 k( 64) = ( 0.1000000 -0.1000000 0.4285714), wk = 0.0028571 k( 65) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0028571 k( 66) = ( 0.2000000 0.0000000 0.1428571), wk = 0.0028571 k( 67) = ( 0.2000000 0.0000000 0.2857143), wk = 0.0028571 k( 68) = ( 0.2000000 0.0000000 0.4285714), wk = 0.0028571 k( 69) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0028571 k( 70) = ( 0.2000000 0.1000000 0.1428571), wk = 0.0028571 k( 71) = ( 0.2000000 0.1000000 0.2857143), wk = 0.0028571 k( 72) = ( 0.2000000 0.1000000 0.4285714), wk = 0.0028571 k( 73) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0028571 k( 74) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0028571 k( 75) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0028571 k( 76) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0028571 k( 77) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0028571 k( 78) = ( 0.2000000 0.3000000 0.1428571), wk = 0.0028571 k( 79) = ( 0.2000000 0.3000000 0.2857143), wk = 0.0028571 k( 80) = ( 0.2000000 0.3000000 0.4285714), wk = 0.0028571 k( 81) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0028571 k( 82) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0028571 k( 83) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0028571 k( 84) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0028571 k( 85) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0028571 k( 86) = ( 0.2000000 -0.5000000 0.1428571), wk = 0.0028571 k( 87) = ( 0.2000000 -0.5000000 0.2857143), wk = 0.0028571 k( 88) = ( 0.2000000 -0.5000000 0.4285714), wk = 0.0028571 k( 89) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0028571 k( 90) = ( 0.2000000 -0.4000000 0.1428571), wk = 0.0028571 k( 91) = ( 0.2000000 -0.4000000 0.2857143), wk = 0.0028571 k( 92) = ( 0.2000000 -0.4000000 0.4285714), wk = 0.0028571 k( 93) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0028571 k( 94) = ( 0.2000000 -0.3000000 0.1428571), wk = 0.0028571 k( 95) = ( 0.2000000 -0.3000000 0.2857143), wk = 0.0028571 k( 96) = ( 0.2000000 -0.3000000 0.4285714), wk = 0.0028571 k( 97) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0028571 k( 98) = ( 0.2000000 -0.2000000 0.1428571), wk = 0.0028571 k( 99) = ( 0.2000000 -0.2000000 0.2857143), wk = 0.0028571 k( 100) = ( 0.2000000 -0.2000000 0.4285714), wk = 0.0028571 k( 101) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0028571 k( 102) = ( 0.2000000 -0.1000000 0.1428571), wk = 0.0028571 k( 103) = ( 0.2000000 -0.1000000 0.2857143), wk = 0.0028571 k( 104) = ( 0.2000000 -0.1000000 0.4285714), wk = 0.0028571 k( 105) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0028571 k( 106) = ( 0.3000000 -0.0000000 0.1428571), wk = 0.0028571 k( 107) = ( 0.3000000 -0.0000000 0.2857143), wk = 0.0028571 k( 108) = ( 0.3000000 -0.0000000 0.4285714), wk = 0.0028571 k( 109) = ( 0.3000000 0.1000000 0.0000000), wk = 0.0028571 k( 110) = ( 0.3000000 0.1000000 0.1428571), wk = 0.0028571 k( 111) = ( 0.3000000 0.1000000 0.2857143), wk = 0.0028571 k( 112) = ( 0.3000000 0.1000000 0.4285714), wk = 0.0028571 k( 113) = ( 0.3000000 0.2000000 0.0000000), wk = 0.0028571 k( 114) = ( 0.3000000 0.2000000 0.1428571), wk = 0.0028571 k( 115) = ( 0.3000000 0.2000000 0.2857143), wk = 0.0028571 k( 116) = ( 0.3000000 0.2000000 0.4285714), wk = 0.0028571 k( 117) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0028571 k( 118) = ( 0.3000000 0.3000000 0.1428571), wk = 0.0028571 k( 119) = ( 0.3000000 0.3000000 0.2857143), wk = 0.0028571 k( 120) = ( 0.3000000 0.3000000 0.4285714), wk = 0.0028571 k( 121) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0028571 k( 122) = ( 0.3000000 0.4000000 0.1428571), wk = 0.0028571 k( 123) = ( 0.3000000 0.4000000 0.2857143), wk = 0.0028571 k( 124) = ( 0.3000000 0.4000000 0.4285714), wk = 0.0028571 k( 125) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0028571 k( 126) = ( 0.3000000 -0.5000000 0.1428571), wk = 0.0028571 k( 127) = ( 0.3000000 -0.5000000 0.2857143), wk = 0.0028571 k( 128) = ( 0.3000000 -0.5000000 0.4285714), wk = 0.0028571 k( 129) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0028571 k( 130) = ( 0.3000000 -0.4000000 0.1428571), wk = 0.0028571 k( 131) = ( 0.3000000 -0.4000000 0.2857143), wk = 0.0028571 k( 132) = ( 0.3000000 -0.4000000 0.4285714), wk = 0.0028571 k( 133) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0028571 k( 134) = ( 0.3000000 -0.3000000 0.1428571), wk = 0.0028571 k( 135) = ( 0.3000000 -0.3000000 0.2857143), wk = 0.0028571 k( 136) = ( 0.3000000 -0.3000000 0.4285714), wk = 0.0028571 k( 137) = ( 0.3000000 -0.2000000 0.0000000), wk = 0.0028571 k( 138) = ( 0.3000000 -0.2000000 0.1428571), wk = 0.0028571 k( 139) = ( 0.3000000 -0.2000000 0.2857143), wk = 0.0028571 k( 140) = ( 0.3000000 -0.2000000 0.4285714), wk = 0.0028571 k( 141) = ( 0.3000000 -0.1000000 0.0000000), wk = 0.0028571 k( 142) = ( 0.3000000 -0.1000000 0.1428571), wk = 0.0028571 k( 143) = ( 0.3000000 -0.1000000 0.2857143), wk = 0.0028571 k( 144) = ( 0.3000000 -0.1000000 0.4285714), wk = 0.0028571 k( 145) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0028571 k( 146) = ( 0.4000000 0.0000000 0.1428571), wk = 0.0028571 k( 147) = ( 0.4000000 0.0000000 0.2857143), wk = 0.0028571 k( 148) = ( 0.4000000 0.0000000 0.4285714), wk = 0.0028571 k( 149) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0028571 k( 150) = ( 0.4000000 0.1000000 0.1428571), wk = 0.0028571 k( 151) = ( 0.4000000 0.1000000 0.2857143), wk = 0.0028571 k( 152) = ( 0.4000000 0.1000000 0.4285714), wk = 0.0028571 k( 153) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0028571 k( 154) = ( 0.4000000 0.2000000 0.1428571), wk = 0.0028571 k( 155) = ( 0.4000000 0.2000000 0.2857143), wk = 0.0028571 k( 156) = ( 0.4000000 0.2000000 0.4285714), wk = 0.0028571 k( 157) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0028571 k( 158) = ( 0.4000000 0.3000000 0.1428571), wk = 0.0028571 k( 159) = ( 0.4000000 0.3000000 0.2857143), wk = 0.0028571 k( 160) = ( 0.4000000 0.3000000 0.4285714), wk = 0.0028571 k( 161) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0028571 k( 162) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0028571 k( 163) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0028571 k( 164) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0028571 k( 165) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0028571 k( 166) = ( 0.4000000 -0.5000000 0.1428571), wk = 0.0028571 k( 167) = ( 0.4000000 -0.5000000 0.2857143), wk = 0.0028571 k( 168) = ( 0.4000000 -0.5000000 0.4285714), wk = 0.0028571 k( 169) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0028571 k( 170) = ( 0.4000000 -0.4000000 0.1428571), wk = 0.0028571 k( 171) = ( 0.4000000 -0.4000000 0.2857143), wk = 0.0028571 k( 172) = ( 0.4000000 -0.4000000 0.4285714), wk = 0.0028571 k( 173) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0028571 k( 174) = ( 0.4000000 -0.3000000 0.1428571), wk = 0.0028571 k( 175) = ( 0.4000000 -0.3000000 0.2857143), wk = 0.0028571 k( 176) = ( 0.4000000 -0.3000000 0.4285714), wk = 0.0028571 k( 177) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0028571 k( 178) = ( 0.4000000 -0.2000000 0.1428571), wk = 0.0028571 k( 179) = ( 0.4000000 -0.2000000 0.2857143), wk = 0.0028571 k( 180) = ( 0.4000000 -0.2000000 0.4285714), wk = 0.0028571 k( 181) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0028571 k( 182) = ( 0.4000000 -0.1000000 0.1428571), wk = 0.0028571 k( 183) = ( 0.4000000 -0.1000000 0.2857143), wk = 0.0028571 k( 184) = ( 0.4000000 -0.1000000 0.4285714), wk = 0.0028571 k( 185) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0014286 k( 186) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0028571 k( 187) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0028571 k( 188) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0028571 k( 189) = ( -0.5000000 0.1000000 -0.0000000), wk = 0.0028571 k( 190) = ( -0.5000000 0.1000000 0.1428571), wk = 0.0028571 k( 191) = ( -0.5000000 0.1000000 0.2857143), wk = 0.0028571 k( 192) = ( -0.5000000 0.1000000 0.4285714), wk = 0.0028571 k( 193) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0028571 k( 194) = ( -0.5000000 0.2000000 0.1428571), wk = 0.0028571 k( 195) = ( -0.5000000 0.2000000 0.2857143), wk = 0.0028571 k( 196) = ( -0.5000000 0.2000000 0.4285714), wk = 0.0028571 k( 197) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0028571 k( 198) = ( -0.5000000 0.3000000 0.1428571), wk = 0.0028571 k( 199) = ( -0.5000000 0.3000000 0.2857143), wk = 0.0028571 k( 200) = ( -0.5000000 0.3000000 0.4285714), wk = 0.0028571 k( 201) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0028571 k( 202) = ( -0.5000000 0.4000000 0.1428571), wk = 0.0028571 k( 203) = ( -0.5000000 0.4000000 0.2857143), wk = 0.0028571 k( 204) = ( -0.5000000 0.4000000 0.4285714), wk = 0.0028571 k( 205) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0014286 k( 206) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0028571 k( 207) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0028571 k( 208) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0028571 k( 209) = ( 0.0000000 -0.1000000 0.1428571), wk = 0.0028571 k( 210) = ( 0.0000000 -0.1000000 0.2857143), wk = 0.0028571 k( 211) = ( 0.0000000 -0.1000000 0.4285714), wk = 0.0028571 k( 212) = ( 0.0000000 -0.2000000 0.1428571), wk = 0.0028571 k( 213) = ( 0.0000000 -0.2000000 0.2857143), wk = 0.0028571 k( 214) = ( 0.0000000 -0.2000000 0.4285714), wk = 0.0028571 k( 215) = ( 0.0000000 -0.3000000 0.1428571), wk = 0.0028571 k( 216) = ( 0.0000000 -0.3000000 0.2857143), wk = 0.0028571 k( 217) = ( 0.0000000 -0.3000000 0.4285714), wk = 0.0028571 k( 218) = ( 0.0000000 -0.4000000 0.1428571), wk = 0.0028571 k( 219) = ( 0.0000000 -0.4000000 0.2857143), wk = 0.0028571 k( 220) = ( 0.0000000 -0.4000000 0.4285714), wk = 0.0028571 k( 221) = ( -0.1000000 0.0000000 0.1428571), wk = 0.0028571 k( 222) = ( -0.1000000 0.0000000 0.2857143), wk = 0.0028571 k( 223) = ( -0.1000000 0.0000000 0.4285714), wk = 0.0028571 k( 224) = ( -0.1000000 -0.1000000 0.1428571), wk = 0.0028571 k( 225) = ( -0.1000000 -0.1000000 0.2857143), wk = 0.0028571 k( 226) = ( -0.1000000 -0.1000000 0.4285714), wk = 0.0028571 k( 227) = ( -0.1000000 -0.2000000 0.1428571), wk = 0.0028571 k( 228) = ( -0.1000000 -0.2000000 0.2857143), wk = 0.0028571 k( 229) = ( -0.1000000 -0.2000000 0.4285714), wk = 0.0028571 k( 230) = ( -0.1000000 -0.3000000 0.1428571), wk = 0.0028571 k( 231) = ( -0.1000000 -0.3000000 0.2857143), wk = 0.0028571 k( 232) = ( -0.1000000 -0.3000000 0.4285714), wk = 0.0028571 k( 233) = ( -0.1000000 -0.4000000 0.1428571), wk = 0.0028571 k( 234) = ( -0.1000000 -0.4000000 0.2857143), wk = 0.0028571 k( 235) = ( -0.1000000 -0.4000000 0.4285714), wk = 0.0028571 k( 236) = ( -0.1000000 0.5000000 0.1428571), wk = 0.0028571 k( 237) = ( -0.1000000 0.5000000 0.2857143), wk = 0.0028571 k( 238) = ( -0.1000000 0.5000000 0.4285714), wk = 0.0028571 k( 239) = ( -0.1000000 0.4000000 0.1428571), wk = 0.0028571 k( 240) = ( -0.1000000 0.4000000 0.2857143), wk = 0.0028571 k( 241) = ( -0.1000000 0.4000000 0.4285714), wk = 0.0028571 k( 242) = ( -0.1000000 0.3000000 0.1428571), wk = 0.0028571 k( 243) = ( -0.1000000 0.3000000 0.2857143), wk = 0.0028571 k( 244) = ( -0.1000000 0.3000000 0.4285714), wk = 0.0028571 k( 245) = ( -0.1000000 0.2000000 0.1428571), wk = 0.0028571 k( 246) = ( -0.1000000 0.2000000 0.2857143), wk = 0.0028571 k( 247) = ( -0.1000000 0.2000000 0.4285714), wk = 0.0028571 k( 248) = ( -0.1000000 0.1000000 0.1428571), wk = 0.0028571 k( 249) = ( -0.1000000 0.1000000 0.2857143), wk = 0.0028571 k( 250) = ( -0.1000000 0.1000000 0.4285714), wk = 0.0028571 k( 251) = ( -0.2000000 0.0000000 0.1428571), wk = 0.0028571 k( 252) = ( -0.2000000 0.0000000 0.2857143), wk = 0.0028571 k( 253) = ( -0.2000000 0.0000000 0.4285714), wk = 0.0028571 k( 254) = ( -0.2000000 -0.1000000 0.1428571), wk = 0.0028571 k( 255) = ( -0.2000000 -0.1000000 0.2857143), wk = 0.0028571 k( 256) = ( -0.2000000 -0.1000000 0.4285714), wk = 0.0028571 k( 257) = ( -0.2000000 -0.2000000 0.1428571), wk = 0.0028571 k( 258) = ( -0.2000000 -0.2000000 0.2857143), wk = 0.0028571 k( 259) = ( -0.2000000 -0.2000000 0.4285714), wk = 0.0028571 k( 260) = ( -0.2000000 -0.3000000 0.1428571), wk = 0.0028571 k( 261) = ( -0.2000000 -0.3000000 0.2857143), wk = 0.0028571 k( 262) = ( -0.2000000 -0.3000000 0.4285714), wk = 0.0028571 k( 263) = ( -0.2000000 -0.4000000 0.1428571), wk = 0.0028571 k( 264) = ( -0.2000000 -0.4000000 0.2857143), wk = 0.0028571 k( 265) = ( -0.2000000 -0.4000000 0.4285714), wk = 0.0028571 k( 266) = ( -0.2000000 0.5000000 0.1428571), wk = 0.0028571 k( 267) = ( -0.2000000 0.5000000 0.2857143), wk = 0.0028571 k( 268) = ( -0.2000000 0.5000000 0.4285714), wk = 0.0028571 k( 269) = ( -0.2000000 0.4000000 0.1428571), wk = 0.0028571 k( 270) = ( -0.2000000 0.4000000 0.2857143), wk = 0.0028571 k( 271) = ( -0.2000000 0.4000000 0.4285714), wk = 0.0028571 k( 272) = ( -0.2000000 0.3000000 0.1428571), wk = 0.0028571 k( 273) = ( -0.2000000 0.3000000 0.2857143), wk = 0.0028571 k( 274) = ( -0.2000000 0.3000000 0.4285714), wk = 0.0028571 k( 275) = ( -0.2000000 0.2000000 0.1428571), wk = 0.0028571 k( 276) = ( -0.2000000 0.2000000 0.2857143), wk = 0.0028571 k( 277) = ( -0.2000000 0.2000000 0.4285714), wk = 0.0028571 k( 278) = ( -0.2000000 0.1000000 0.1428571), wk = 0.0028571 k( 279) = ( -0.2000000 0.1000000 0.2857143), wk = 0.0028571 k( 280) = ( -0.2000000 0.1000000 0.4285714), wk = 0.0028571 k( 281) = ( -0.3000000 0.0000000 0.1428571), wk = 0.0028571 k( 282) = ( -0.3000000 0.0000000 0.2857143), wk = 0.0028571 k( 283) = ( -0.3000000 0.0000000 0.4285714), wk = 0.0028571 k( 284) = ( -0.3000000 -0.1000000 0.1428571), wk = 0.0028571 k( 285) = ( -0.3000000 -0.1000000 0.2857143), wk = 0.0028571 k( 286) = ( -0.3000000 -0.1000000 0.4285714), wk = 0.0028571 k( 287) = ( -0.3000000 -0.2000000 0.1428571), wk = 0.0028571 k( 288) = ( -0.3000000 -0.2000000 0.2857143), wk = 0.0028571 k( 289) = ( -0.3000000 -0.2000000 0.4285714), wk = 0.0028571 k( 290) = ( -0.3000000 -0.3000000 0.1428571), wk = 0.0028571 k( 291) = ( -0.3000000 -0.3000000 0.2857143), wk = 0.0028571 k( 292) = ( -0.3000000 -0.3000000 0.4285714), wk = 0.0028571 k( 293) = ( -0.3000000 -0.4000000 0.1428571), wk = 0.0028571 k( 294) = ( -0.3000000 -0.4000000 0.2857143), wk = 0.0028571 k( 295) = ( -0.3000000 -0.4000000 0.4285714), wk = 0.0028571 k( 296) = ( -0.3000000 0.5000000 0.1428571), wk = 0.0028571 k( 297) = ( -0.3000000 0.5000000 0.2857143), wk = 0.0028571 k( 298) = ( -0.3000000 0.5000000 0.4285714), wk = 0.0028571 k( 299) = ( -0.3000000 0.4000000 0.1428571), wk = 0.0028571 k( 300) = ( -0.3000000 0.4000000 0.2857143), wk = 0.0028571 k( 301) = ( -0.3000000 0.4000000 0.4285714), wk = 0.0028571 k( 302) = ( -0.3000000 0.3000000 0.1428571), wk = 0.0028571 k( 303) = ( -0.3000000 0.3000000 0.2857143), wk = 0.0028571 k( 304) = ( -0.3000000 0.3000000 0.4285714), wk = 0.0028571 k( 305) = ( -0.3000000 0.2000000 0.1428571), wk = 0.0028571 k( 306) = ( -0.3000000 0.2000000 0.2857143), wk = 0.0028571 k( 307) = ( -0.3000000 0.2000000 0.4285714), wk = 0.0028571 k( 308) = ( -0.3000000 0.1000000 0.1428571), wk = 0.0028571 k( 309) = ( -0.3000000 0.1000000 0.2857143), wk = 0.0028571 k( 310) = ( -0.3000000 0.1000000 0.4285714), wk = 0.0028571 k( 311) = ( -0.4000000 0.0000000 0.1428571), wk = 0.0028571 k( 312) = ( -0.4000000 0.0000000 0.2857143), wk = 0.0028571 k( 313) = ( -0.4000000 0.0000000 0.4285714), wk = 0.0028571 k( 314) = ( -0.4000000 -0.1000000 0.1428571), wk = 0.0028571 k( 315) = ( -0.4000000 -0.1000000 0.2857143), wk = 0.0028571 k( 316) = ( -0.4000000 -0.1000000 0.4285714), wk = 0.0028571 k( 317) = ( -0.4000000 -0.2000000 0.1428571), wk = 0.0028571 k( 318) = ( -0.4000000 -0.2000000 0.2857143), wk = 0.0028571 k( 319) = ( -0.4000000 -0.2000000 0.4285714), wk = 0.0028571 k( 320) = ( -0.4000000 -0.3000000 0.1428571), wk = 0.0028571 k( 321) = ( -0.4000000 -0.3000000 0.2857143), wk = 0.0028571 k( 322) = ( -0.4000000 -0.3000000 0.4285714), wk = 0.0028571 k( 323) = ( -0.4000000 -0.4000000 0.1428571), wk = 0.0028571 k( 324) = ( -0.4000000 -0.4000000 0.2857143), wk = 0.0028571 k( 325) = ( -0.4000000 -0.4000000 0.4285714), wk = 0.0028571 k( 326) = ( -0.4000000 0.5000000 0.1428571), wk = 0.0028571 k( 327) = ( -0.4000000 0.5000000 0.2857143), wk = 0.0028571 k( 328) = ( -0.4000000 0.5000000 0.4285714), wk = 0.0028571 k( 329) = ( -0.4000000 0.4000000 0.1428571), wk = 0.0028571 k( 330) = ( -0.4000000 0.4000000 0.2857143), wk = 0.0028571 k( 331) = ( -0.4000000 0.4000000 0.4285714), wk = 0.0028571 k( 332) = ( -0.4000000 0.3000000 0.1428571), wk = 0.0028571 k( 333) = ( -0.4000000 0.3000000 0.2857143), wk = 0.0028571 k( 334) = ( -0.4000000 0.3000000 0.4285714), wk = 0.0028571 k( 335) = ( -0.4000000 0.2000000 0.1428571), wk = 0.0028571 k( 336) = ( -0.4000000 0.2000000 0.2857143), wk = 0.0028571 k( 337) = ( -0.4000000 0.2000000 0.4285714), wk = 0.0028571 k( 338) = ( -0.4000000 0.1000000 0.1428571), wk = 0.0028571 k( 339) = ( -0.4000000 0.1000000 0.2857143), wk = 0.0028571 k( 340) = ( -0.4000000 0.1000000 0.4285714), wk = 0.0028571 k( 341) = ( 0.5000000 -0.1000000 0.1428571), wk = 0.0028571 k( 342) = ( 0.5000000 -0.1000000 0.2857143), wk = 0.0028571 k( 343) = ( 0.5000000 -0.1000000 0.4285714), wk = 0.0028571 k( 344) = ( 0.5000000 -0.2000000 0.1428571), wk = 0.0028571 k( 345) = ( 0.5000000 -0.2000000 0.2857143), wk = 0.0028571 k( 346) = ( 0.5000000 -0.2000000 0.4285714), wk = 0.0028571 k( 347) = ( 0.5000000 -0.3000000 0.1428571), wk = 0.0028571 k( 348) = ( 0.5000000 -0.3000000 0.2857143), wk = 0.0028571 k( 349) = ( 0.5000000 -0.3000000 0.4285714), wk = 0.0028571 k( 350) = ( 0.5000000 -0.4000000 0.1428571), wk = 0.0028571 k( 351) = ( 0.5000000 -0.4000000 0.2857143), wk = 0.0028571 k( 352) = ( 0.5000000 -0.4000000 0.4285714), wk = 0.0028571 Dense grid: 19569 G-vectors FFT dimensions: ( 32, 32, 45) Smooth grid: 7889 G-vectors FFT dimensions: ( 24, 24, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 24) NL pseudopotentials 0.02 Mb ( 29, 56) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 409) G-vector shells 0.00 Mb ( 197) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 58, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 15.99546, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 40.5 secs per-process dynamical memory: 23.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 63.3 secs total energy = -51.11586411 Ry Harris-Foulkes estimate = -51.59309038 Ry estimated scf accuracy < 1.20155403 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.51E-03, avg # of iterations = 1.2 total cpu time spent up to now is 73.8 secs total energy = -51.16816543 Ry Harris-Foulkes estimate = -51.22694691 Ry estimated scf accuracy < 0.13767434 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.60E-04, avg # of iterations = 2.9 total cpu time spent up to now is 88.7 secs total energy = -51.19407371 Ry Harris-Foulkes estimate = -51.19504943 Ry estimated scf accuracy < 0.01069219 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 3.2 total cpu time spent up to now is 102.0 secs total energy = -51.19464025 Ry Harris-Foulkes estimate = -51.19493383 Ry estimated scf accuracy < 0.00120091 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 3.3 total cpu time spent up to now is 115.6 secs total energy = -51.19466790 Ry Harris-Foulkes estimate = -51.19473141 Ry estimated scf accuracy < 0.00011540 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.21E-07, avg # of iterations = 3.1 total cpu time spent up to now is 134.3 secs total energy = -51.19471133 Ry Harris-Foulkes estimate = -51.19473338 Ry estimated scf accuracy < 0.00005778 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 1.9 total cpu time spent up to now is 147.5 secs total energy = -51.19471788 Ry Harris-Foulkes estimate = -51.19471830 Ry estimated scf accuracy < 0.00000307 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 160.5 secs total energy = -51.19471782 Ry Harris-Foulkes estimate = -51.19471822 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 2.2 total cpu time spent up to now is 176.3 secs total energy = -51.19471802 Ry Harris-Foulkes estimate = -51.19471803 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 192.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 985 PWs) bands (ev): -6.2625 -6.2625 -1.0043 -1.0043 4.3026 4.3026 8.0618 8.0618 9.7668 9.7668 10.7802 10.7802 11.4444 11.4444 12.7981 12.7981 18.2565 18.2565 19.0956 19.0956 20.4831 20.4831 24.5921 24.5921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1102 ( 987 PWs) bands (ev): -6.0965 -6.0965 -1.5174 -1.5174 4.8909 4.8909 8.1711 8.1711 9.8440 9.8440 10.6162 10.6162 11.3634 11.3634 12.2855 12.2855 18.5770 18.5770 19.2774 19.2774 20.3685 20.3685 25.0870 25.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2203 ( 997 PWs) bands (ev): -5.6069 -5.6069 -2.6144 -2.6144 6.2239 6.2239 8.4887 8.4887 10.0587 10.0587 10.1734 10.1734 11.0509 11.0509 11.1310 11.1310 19.2632 19.2632 19.7148 19.7148 20.3986 20.3986 23.3821 23.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3305 ( 979 PWs) bands (ev): -4.8203 -4.8203 -3.7893 -3.7893 7.8192 7.8192 8.9809 8.9809 9.4604 9.4604 9.5800 9.5800 10.4207 10.4207 10.7889 10.7889 19.8848 19.8848 20.0548 20.0548 20.9071 20.9071 21.9265 21.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1068-0.0000 ( 999 PWs) bands (ev): -6.1190 -6.1190 -1.0116 -1.0116 4.4432 4.4432 7.7834 7.7834 9.3063 9.3063 10.6961 10.6961 11.3787 11.3787 12.5185 12.5185 18.6089 18.6089 19.5116 19.5116 20.8009 20.8009 24.4474 24.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1068 0.1102 ( 999 PWs) bands (ev): -5.9545 -5.9545 -1.4885 -1.4885 4.9355 4.9355 7.9607 7.9607 9.3764 9.3764 10.4033 10.4033 11.2698 11.2698 12.2545 12.2545 18.7267 18.7267 19.6604 19.6604 20.8730 20.8730 24.1181 24.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1068 0.2203 ( 995 PWs) bands (ev): -5.4698 -5.4698 -2.5356 -2.5356 6.0267 6.0267 8.4833 8.4833 9.3479 9.3479 9.8717 9.8717 10.9611 10.9611 11.5566 11.5566 19.0320 19.0320 19.9653 19.9653 21.2193 21.2193 23.0871 23.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1068 0.3305 ( 984 PWs) bands (ev): -4.6928 -4.6928 -3.6793 -3.6793 7.2515 7.2515 8.4201 8.4201 9.2934 9.2934 9.9729 9.9729 10.5086 10.5086 10.7714 10.7714 19.5042 19.5042 19.9648 19.9648 21.7724 21.7724 22.3657 22.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2137-0.0000 ( 997 PWs) bands (ev): -5.6996 -5.6996 -1.0842 -1.0842 4.8584 4.8584 6.9404 6.9404 8.8006 8.8006 9.9043 9.9043 11.5232 11.5232 11.7451 11.7451 18.9516 18.9516 20.3915 20.3915 22.0015 22.0015 23.4178 23.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2137 0.1102 ( 994 PWs) bands (ev): -5.5400 -5.5400 -1.4528 -1.4528 4.9823 4.9823 7.3903 7.3903 8.8256 8.8256 9.4667 9.4667 11.3097 11.3097 11.9270 11.9270 18.8531 18.8531 20.4132 20.4132 22.2808 22.2808 23.0687 23.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2137 0.2203 ( 994 PWs) bands (ev): -5.0714 -5.0714 -2.3366 -2.3366 5.3979 5.3979 8.0445 8.0445 8.6174 8.6174 9.3463 9.3463 10.8987 10.8987 11.7897 11.7897 18.7743 18.7743 20.2681 20.2681 22.7455 22.7455 23.0000 23.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2137 0.3305 ( 989 PWs) bands (ev): -4.3269 -4.3269 -3.3732 -3.3732 6.1113 6.1113 7.0598 7.0598 9.7447 9.7447 9.7667 9.7667 10.4228 10.4228 11.0594 11.0594 19.0490 19.0490 19.6675 19.6675 23.2189 23.2189 23.5983 23.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3205-0.0000 ( 993 PWs) bands (ev): -5.0435 -5.0435 -1.3522 -1.3522 5.5207 5.5207 6.0316 6.0316 8.5472 8.5472 8.9197 8.9197 10.6482 10.6482 11.6384 11.6384 18.7387 18.7387 21.4847 21.4847 22.3853 22.3853 23.6067 23.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3205 0.1102 ( 994 PWs) bands (ev): -4.8938 -4.8938 -1.5581 -1.5581 4.8320 4.8320 7.0608 7.0608 8.1790 8.1790 8.7422 8.7422 11.0274 11.0274 11.5659 11.5659 18.6856 18.6856 20.8526 20.8526 22.6615 22.6615 23.8698 23.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3205 0.2203 ( 993 PWs) bands (ev): -4.4582 -4.4582 -2.1433 -2.1433 4.5469 4.5469 6.7610 6.7610 8.7256 8.7256 9.0962 9.0962 10.7970 10.7970 11.6912 11.6912 18.5582 18.5582 20.0479 20.0479 23.1969 23.1969 24.3546 24.3546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3205 0.3305 ( 988 PWs) bands (ev): -3.7817 -3.7817 -2.9563 -2.9563 4.8763 4.8763 5.6778 5.6778 9.5284 9.5284 10.1510 10.1510 10.2283 10.2283 11.2767 11.2767 18.7155 18.7155 19.2971 19.2971 24.1926 24.1926 25.2129 25.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4273-0.0000 ( 986 PWs) bands (ev): -4.2548 -4.2548 -1.8876 -1.8876 5.5198 5.5198 6.3415 6.3415 8.1135 8.1135 8.4348 8.4348 9.4832 9.4832 11.6834 11.6834 18.3903 18.3903 21.7798 21.7798 22.4601 22.4601 24.0790 24.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4273 0.1102 ( 992 PWs) bands (ev): -4.1228 -4.1228 -1.9402 -1.9402 4.6573 4.6573 6.8901 6.8901 7.6636 7.6636 8.5491 8.5491 10.3694 10.3694 11.4891 11.4891 18.4293 18.4293 20.5583 20.5583 23.3750 23.3750 24.5247 24.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4273 0.2203 ( 993 PWs) bands (ev): -3.7471 -3.7471 -2.1571 -2.1571 3.9637 3.9637 5.6466 5.6466 8.8056 8.8056 9.1149 9.1149 10.7909 10.7909 11.3896 11.3896 18.4819 18.4819 19.5003 19.5003 24.0241 24.0241 24.6508 24.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4273 0.3305 ( 980 PWs) bands (ev): -3.1966 -3.1966 -2.6063 -2.6063 3.9367 3.9367 4.5576 4.5576 9.4072 9.4072 10.0389 10.0389 10.4893 10.4893 11.3197 11.3197 18.6013 18.6013 18.9689 18.9689 24.6362 24.6362 24.8551 24.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5341 0.0000 ( 992 PWs) bands (ev): -3.7499 -3.7499 -2.3160 -2.3160 5.3912 5.3912 6.8786 6.8786 7.7971 7.7971 8.3960 8.3960 8.8163 8.8163 11.6923 11.6923 18.2413 18.2413 21.5867 21.5867 22.8430 22.8430 23.8704 24.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5341 0.1102 ( 996 PWs) bands (ev): -3.6349 -3.6349 -2.3007 -2.3007 4.6479 4.6479 6.5808 6.5808 7.7948 7.7948 8.4672 8.4672 10.0290 10.0290 11.4693 11.4693 18.3171 18.3171 20.3797 20.3797 23.9421 23.9421 24.2169 24.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5341 0.2203 ( 988 PWs) bands (ev): -3.3170 -3.3170 -2.3188 -2.3188 3.8327 3.8327 5.1471 5.1471 8.8186 8.8186 9.1675 9.1675 10.9038 10.9038 11.1381 11.1381 18.5253 18.5253 19.1902 19.1902 24.5371 24.5371 24.6532 24.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5341 0.3305 ( 980 PWs) bands (ev): -2.8871 -2.8871 -2.5056 -2.5056 3.6041 3.6041 4.0846 4.0846 9.3723 9.3723 9.9794 9.9794 10.6172 10.6172 11.3014 11.3014 18.6891 18.6891 18.7404 18.7404 24.6356 24.6356 24.7151 24.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0376-0.0000 ( 999 PWs) bands (ev): -6.1190 -6.1190 -1.0116 -1.0116 4.4432 4.4432 7.7834 7.7834 9.3063 9.3063 10.6961 10.6961 11.3787 11.3787 12.5185 12.5185 18.6089 18.6089 19.5116 19.5116 20.8009 20.8009 24.4474 24.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0376 0.1102 ( 999 PWs) bands (ev): -5.9545 -5.9545 -1.4885 -1.4885 4.9355 4.9355 7.9607 7.9607 9.3764 9.3764 10.4033 10.4033 11.2698 11.2698 12.2545 12.2545 18.7267 18.7267 19.6604 19.6604 20.8730 20.8730 24.1181 24.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0376 0.2203 ( 995 PWs) bands (ev): -5.4698 -5.4698 -2.5356 -2.5356 6.0267 6.0267 8.4833 8.4833 9.3479 9.3479 9.8717 9.8717 10.9611 10.9611 11.5566 11.5566 19.0320 19.0320 19.9653 19.9653 21.2193 21.2193 23.0871 23.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0376 0.3305 ( 984 PWs) bands (ev): -4.6928 -4.6928 -3.6793 -3.6793 7.2515 7.2515 8.4201 8.4201 9.2934 9.2934 9.9729 9.9729 10.5086 10.5086 10.7714 10.7714 19.5042 19.5042 19.9648 19.9648 21.7724 21.7724 22.3657 22.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1444-0.0000 ( 1003 PWs) bands (ev): -5.8764 -5.8764 -1.0719 -1.0719 4.6862 4.6862 7.5551 7.5551 8.2995 8.2995 10.7319 10.7319 11.3834 11.3834 11.9792 11.9792 18.9164 18.9164 20.3832 20.3832 21.3051 21.3051 23.5996 23.5996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1444 0.1102 ( 998 PWs) bands (ev): -5.7148 -5.7148 -1.4796 -1.4796 4.9681 4.9681 7.8917 7.8917 8.3549 8.3549 10.1836 10.1836 11.2226 11.2226 12.1283 12.1283 18.9133 18.9133 20.4405 20.4405 21.5806 21.5806 22.9780 22.9780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1444 0.2203 ( 993 PWs) bands (ev): -5.2395 -5.2395 -2.4254 -2.4254 5.6336 5.6336 8.2783 8.2783 8.7730 8.7730 9.4574 9.4574 10.8049 10.8049 11.9426 11.9426 19.0304 19.0304 20.3665 20.3665 22.2778 22.2778 22.7158 22.7158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1444 0.3305 ( 983 PWs) bands (ev): -4.4819 -4.4819 -3.5043 -3.5043 6.4992 6.4992 7.4820 7.4820 9.5571 9.5571 9.7325 9.7325 10.4417 10.4417 11.2064 11.2064 19.4005 19.4005 19.9327 19.9327 22.9951 22.9951 23.0454 23.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2512-0.0000 ( 997 PWs) bands (ev): -5.3697 -5.3697 -1.2217 -1.2217 5.1973 5.1973 6.7567 6.7567 7.7204 7.7204 10.0711 10.0711 11.1052 11.1052 11.3743 11.3743 19.1205 19.1205 21.5742 21.5742 21.9606 21.9606 22.7244 22.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2512 0.1102 ( 994 PWs) bands (ev): -5.2149 -5.2149 -1.5025 -1.5025 5.0151 5.0151 7.1832 7.1832 8.0108 8.0108 9.3262 9.3262 11.0455 11.0455 11.7466 11.7466 19.0974 19.0974 21.0359 21.0359 22.5010 22.5010 22.9065 22.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2512 0.2203 ( 991 PWs) bands (ev): -4.7624 -4.7624 -2.2332 -2.2332 5.0500 5.0500 7.1942 7.1942 8.5857 8.5857 9.1598 9.1598 10.4787 10.4787 12.0507 12.0507 19.1185 19.1185 20.4626 20.4626 23.2474 23.2474 23.5090 23.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2512 0.3305 ( 984 PWs) bands (ev): -4.0511 -4.0511 -3.1598 -3.1598 5.5390 5.5390 6.3632 6.3632 8.9287 8.9287 9.5716 9.5716 10.6058 10.6058 11.6128 11.6128 19.3900 19.3900 19.8996 19.8996 24.1596 24.1596 24.4540 24.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3581-0.0000 ( 993 PWs) bands (ev): -4.6525 -4.6525 -1.5755 -1.5755 5.8115 5.8115 5.9378 5.9378 7.7506 7.7506 9.0746 9.0746 10.0449 10.0449 11.4027 11.4027 18.9650 18.9650 20.8780 20.8780 22.6066 22.6066 24.3618 24.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3581 0.1102 ( 996 PWs) bands (ev): -4.5107 -4.5107 -1.7032 -1.7032 4.8961 4.8961 6.6757 6.6757 7.9825 7.9825 8.4946 8.4946 10.6778 10.6778 11.3326 11.3326 18.9436 18.9436 20.6002 20.6002 23.2206 23.2206 24.2111 24.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3581 0.2203 ( 996 PWs) bands (ev): -4.1017 -4.1017 -2.1102 -2.1102 4.3950 4.3950 6.2166 6.2166 7.9326 7.9326 9.5712 9.5712 10.2337 10.2337 11.8246 11.8246 18.9736 18.9736 20.1750 20.1750 24.1326 24.1326 24.2139 24.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3581 0.3305 ( 982 PWs) bands (ev): -3.4807 -3.4807 -2.7585 -2.7585 4.5389 4.5389 5.2270 5.2270 8.5272 8.5272 9.3382 9.3382 10.8921 10.8921 11.7467 11.7467 19.2427 19.2427 19.7215 19.7215 24.4862 24.4862 24.7057 24.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4649-0.0000 ( 996 PWs) bands (ev): -3.8827 -3.8827 -2.1181 -2.1181 5.3339 5.3339 6.7547 6.7547 7.9761 7.9761 8.2187 8.2187 9.0493 9.0493 11.4000 11.4000 18.7233 18.7233 20.4032 20.4032 23.2067 23.2067 24.7671 24.7671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4649 0.1102 ( 993 PWs) bands (ev): -3.7619 -3.7619 -2.1272 -2.1272 4.7299 4.7299 6.7034 6.7034 7.3251 7.3251 8.6822 8.6822 10.1091 10.1091 11.1605 11.1605 18.7289 18.7289 20.2256 20.2256 23.6687 23.6687 24.6051 24.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4649 0.2203 ( 992 PWs) bands (ev): -3.4244 -3.4244 -2.2162 -2.2162 4.0161 4.0161 5.4229 5.4229 7.7521 7.7521 9.8718 9.8718 10.1844 10.1844 11.4414 11.4414 18.8545 18.8545 19.7432 19.7432 24.3449 24.3449 24.8833 24.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4649 0.3305 ( 978 PWs) bands (ev): -2.9526 -2.9526 -2.4968 -2.4968 3.8628 3.8628 4.3784 4.3784 8.4375 8.4375 9.2871 9.2871 11.0429 11.0429 11.6701 11.6701 19.0980 19.0980 19.3770 19.3770 24.3680 24.3680 24.7000 24.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4966 0.0000 ( 989 PWs) bands (ev): -3.7370 -3.7370 -2.2006 -2.2006 5.2982 5.2982 6.8852 6.8852 7.6804 7.6804 8.4210 8.4210 8.9565 8.9565 11.3744 11.3744 18.6593 18.6593 20.4839 20.4839 23.0744 23.0744 24.3064 24.3064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4966 0.1102 ( 994 PWs) bands (ev): -3.6209 -3.6209 -2.1944 -2.1944 4.7004 4.7004 6.5970 6.5970 7.4523 7.4523 8.6274 8.6274 10.1036 10.1036 11.0987 11.0987 18.6915 18.6915 20.2241 20.2241 23.2995 23.2995 24.3771 24.3771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4966 0.2203 ( 986 PWs) bands (ev): -3.2990 -3.2990 -2.2379 -2.2379 3.9659 3.9659 5.2913 5.2913 7.9238 7.9238 9.7104 9.7104 10.3991 10.3991 11.2288 11.2288 18.8318 18.8318 19.5478 19.5478 23.9969 23.9969 24.3551 24.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4966 0.3305 ( 984 PWs) bands (ev): -2.8588 -2.8588 -2.4557 -2.4557 3.7737 3.7737 4.2591 4.2591 8.5918 8.5918 9.4077 9.4077 10.9356 10.9356 11.5095 11.5095 18.9472 18.9472 19.0988 19.0988 24.3042 24.3042 25.0528 25.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3897 0.0000 ( 993 PWs) bands (ev): -4.4382 -4.4382 -1.6044 -1.6044 5.5954 5.5954 6.1305 6.1305 7.7501 7.7501 8.8784 8.8784 9.9749 9.9749 11.3217 11.3217 18.8536 18.8536 21.0439 21.0439 21.9857 21.9857 24.1832 24.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3897 0.1102 ( 995 PWs) bands (ev): -4.3001 -4.3001 -1.7053 -1.7053 4.7815 4.7815 6.7756 6.7756 7.7336 7.7336 8.5870 8.5870 10.6829 10.6829 11.0937 11.0937 18.8322 18.8322 20.6745 20.6745 22.2063 22.2063 23.8454 23.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3897 0.2203 ( 990 PWs) bands (ev): -3.9033 -3.9033 -2.0466 -2.0466 4.2323 4.2323 6.0158 6.0158 8.2281 8.2281 9.3778 9.3778 10.4579 10.4579 11.3808 11.3808 18.7388 18.7388 19.8673 19.8673 22.9988 22.9988 23.9578 23.9578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3897 0.3305 ( 988 PWs) bands (ev): -3.3070 -3.3070 -2.6288 -2.6288 4.3298 4.3298 4.9965 4.9965 8.8782 8.8782 9.6336 9.6336 10.5726 10.5726 11.3367 11.3367 18.7387 18.7387 19.1432 19.1432 24.2617 24.2617 25.0724 25.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2829 0.0000 ( 994 PWs) bands (ev): -5.1881 -5.1881 -1.1521 -1.1521 5.3606 5.3606 6.2544 6.2544 8.2752 8.2752 9.3481 9.3481 11.1519 11.1519 11.2300 11.2300 19.1576 19.1576 20.8822 20.8822 21.9843 21.9843 22.9893 22.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2829 0.1102 ( 990 PWs) bands (ev): -5.0352 -5.0352 -1.4165 -1.4165 5.0205 5.0205 6.9631 6.9631 8.2468 8.2468 9.0145 9.0145 10.9786 10.9786 11.4622 11.4622 19.0029 19.0029 20.9303 20.9303 21.7958 21.7958 23.1618 23.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2829 0.2203 ( 989 PWs) bands (ev): -4.5884 -4.5884 -2.1151 -2.1151 4.9677 4.9677 7.1831 7.1831 8.3367 8.3367 9.2739 9.2739 10.4964 10.4964 11.5627 11.5627 18.7296 18.7296 20.3451 20.3451 22.1563 22.1563 23.8686 23.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2829 0.3305 ( 987 PWs) bands (ev): -3.8879 -3.8879 -3.0146 -3.0146 5.4187 5.4187 6.2385 6.2385 9.0994 9.0994 9.8171 9.8171 10.2175 10.2175 11.1170 11.1170 18.7905 18.7905 19.3908 19.3908 23.3656 23.3656 24.4637 24.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1761 0.0000 ( 998 PWs) bands (ev): -5.7589 -5.7589 -0.9823 -0.9823 4.7920 4.7920 7.1485 7.1485 8.9043 8.9043 9.9445 9.9445 11.0809 11.0809 12.1028 12.1028 19.1504 19.1504 20.1000 20.1000 21.8207 21.8207 23.0662 23.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1761 0.1102 ( 989 PWs) bands (ev): -5.5981 -5.5981 -1.3883 -1.3883 5.0993 5.0993 7.3975 7.3975 9.0044 9.0044 9.6546 9.6546 10.8989 10.8989 12.0034 12.0034 19.0225 19.0225 20.2291 20.2291 21.8736 21.8736 23.1809 23.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1761 0.2203 ( 989 PWs) bands (ev): -5.1254 -5.1254 -2.3286 -2.3286 5.8074 5.8074 8.0386 8.0386 8.7097 8.7097 9.5351 9.5351 10.4638 10.4638 11.6138 11.6138 18.9018 18.9018 20.3537 20.3537 21.9498 21.9498 23.0723 23.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1761 0.3305 ( 984 PWs) bands (ev): -4.3720 -4.3720 -3.4004 -3.4004 6.6909 6.6909 7.6714 7.6714 8.9400 8.9400 9.6878 9.6878 10.2564 10.2564 10.9556 10.9556 19.1495 19.1495 19.7981 19.7981 22.4465 22.4465 23.2088 23.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0692-0.0000 ( 989 PWs) bands (ev): -6.0786 -6.0786 -0.9737 -0.9737 4.4797 4.4797 7.7461 7.7461 9.3913 9.3913 10.7585 10.7585 10.8450 10.8450 12.5866 12.5866 18.7714 18.7714 19.5204 19.5204 21.0106 21.0106 23.8425 23.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0692 0.1102 ( 993 PWs) bands (ev): -5.9144 -5.9144 -1.4520 -1.4520 4.9977 4.9977 7.8643 7.8643 9.4971 9.4971 10.6022 10.6022 10.6419 10.6419 12.2665 12.2665 18.8632 18.8632 19.7308 19.7308 20.8673 20.8673 24.4270 24.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0692 0.2203 ( 992 PWs) bands (ev): -5.4303 -5.4303 -2.4997 -2.4997 6.1740 6.1740 8.2093 8.2093 9.7054 9.7054 10.1080 10.1080 10.1335 10.1335 11.5798 11.5798 19.1173 19.1173 20.1455 20.1455 20.9089 20.9089 23.7755 23.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0692 0.3305 ( 989 PWs) bands (ev): -4.6545 -4.6545 -3.6424 -3.6424 7.5516 7.5516 8.7501 8.7501 8.8805 8.8805 9.4217 9.4217 10.3623 10.3623 10.9207 10.9207 19.5741 19.5741 20.0941 20.0941 21.4447 21.4447 22.4506 22.4506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0752-0.0000 ( 997 PWs) bands (ev): -5.6996 -5.6996 -1.0842 -1.0842 4.8584 4.8584 6.9404 6.9404 8.8006 8.8006 9.9043 9.9043 11.5232 11.5232 11.7451 11.7451 18.9516 18.9516 20.3915 20.3915 22.0015 22.0015 23.4178 23.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0752 0.1102 ( 994 PWs) bands (ev): -5.5400 -5.5400 -1.4528 -1.4528 4.9823 4.9823 7.3903 7.3903 8.8256 8.8256 9.4667 9.4667 11.3097 11.3097 11.9270 11.9270 18.8531 18.8531 20.4132 20.4132 22.2808 22.2808 23.0687 23.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0752 0.2203 ( 994 PWs) bands (ev): -5.0714 -5.0714 -2.3366 -2.3366 5.3979 5.3979 8.0445 8.0445 8.6174 8.6174 9.3463 9.3463 10.8987 10.8987 11.7897 11.7897 18.7743 18.7743 20.2681 20.2681 22.7455 22.7455 23.0000 23.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0752 0.3305 ( 989 PWs) bands (ev): -4.3269 -4.3269 -3.3732 -3.3732 6.1113 6.1113 7.0598 7.0598 9.7447 9.7447 9.7667 9.7667 10.4228 10.4228 11.0594 11.0594 19.0490 19.0490 19.6675 19.6675 23.2189 23.2189 23.5983 23.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1820-0.0000 ( 997 PWs) bands (ev): -5.3697 -5.3697 -1.2217 -1.2217 5.1973 5.1973 6.7567 6.7567 7.7204 7.7204 10.0711 10.0711 11.1052 11.1052 11.3743 11.3743 19.1205 19.1205 21.5742 21.5742 21.9606 21.9606 22.7244 22.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1820 0.1102 ( 994 PWs) bands (ev): -5.2149 -5.2149 -1.5025 -1.5025 5.0151 5.0151 7.1832 7.1832 8.0108 8.0108 9.3262 9.3262 11.0455 11.0455 11.7466 11.7466 19.0974 19.0974 21.0359 21.0359 22.5010 22.5010 22.9065 22.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1820 0.2203 ( 991 PWs) bands (ev): -4.7624 -4.7624 -2.2332 -2.2332 5.0500 5.0500 7.1942 7.1942 8.5857 8.5857 9.1598 9.1598 10.4787 10.4787 12.0507 12.0507 19.1185 19.1185 20.4626 20.4626 23.2474 23.2474 23.5090 23.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1820 0.3305 ( 984 PWs) bands (ev): -4.0511 -4.0511 -3.1598 -3.1598 5.5390 5.5390 6.3632 6.3632 8.9287 8.9287 9.5716 9.5716 10.6058 10.6058 11.6128 11.6128 19.3900 19.3900 19.8996 19.8996 24.1596 24.1596 24.4540 24.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888-0.0000 ( 993 PWs) bands (ev): -4.7968 -4.7968 -1.4493 -1.4493 5.7928 5.7928 6.1625 6.1625 7.1786 7.1786 9.7461 9.7461 10.2978 10.2978 10.9365 10.9365 19.4928 19.4928 20.3397 20.3397 23.0618 23.0618 23.7424 23.7424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888 0.1102 ( 987 PWs) bands (ev): -4.6519 -4.6519 -1.6136 -1.6136 5.2233 5.2233 6.2419 6.2419 8.1244 8.1244 8.6724 8.6724 10.5987 10.5987 11.2675 11.2675 19.5475 19.5475 20.4082 20.4082 23.3172 23.3172 23.6817 23.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888 0.2203 ( 988 PWs) bands (ev): -4.2324 -4.2324 -2.1020 -2.1020 4.8175 4.8175 6.2471 6.2471 7.7692 7.7692 9.4070 9.4070 9.9897 9.9897 11.9904 11.9904 19.7023 19.7023 20.4354 20.4354 23.7006 23.7006 23.9838 23.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2888 0.3305 ( 985 PWs) bands (ev): -3.5888 -3.5888 -2.8230 -2.8230 5.0022 5.0022 5.6361 5.6361 7.9562 7.9562 8.7332 8.7332 11.0785 11.0785 11.9289 11.9289 19.9601 19.9601 20.2609 20.2609 24.0712 24.0712 24.6044 24.6044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3957-0.0000 ( 993 PWs) bands (ev): -4.0512 -4.0512 -1.8405 -1.8405 5.2919 5.2919 6.5918 6.5918 7.4863 7.4863 8.8644 8.8644 9.4025 9.4025 10.7460 10.7460 19.2730 19.2730 19.5559 19.5559 23.8985 23.8985 24.9095 24.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3957 0.1102 ( 993 PWs) bands (ev): -3.9239 -3.9239 -1.8899 -1.8899 5.1228 5.1228 5.9466 5.9466 7.7022 7.7022 8.6493 8.6493 10.2008 10.2008 10.6728 10.6728 19.4243 19.4243 19.8583 19.8583 23.9760 23.9760 24.6230 24.6230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3957 0.2203 ( 992 PWs) bands (ev): -3.5639 -3.5639 -2.0877 -2.0877 4.5773 4.5773 5.6487 5.6487 6.9062 6.9062 9.2447 9.2447 10.2147 10.2147 11.6257 11.6257 19.7284 19.7284 20.3319 20.3319 24.0718 24.0718 24.2964 24.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3957 0.3305 ( 986 PWs) bands (ev): -3.0431 -3.0431 -2.4961 -2.4961 4.4689 4.4689 4.9409 4.9409 7.2971 7.2971 8.1962 8.1962 11.4042 11.4042 11.9485 11.9485 20.0991 20.0991 20.3739 20.3739 23.9153 23.9153 24.1521 24.1521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025-0.0000 ( 989 PWs) bands (ev): -3.3852 -3.3852 -2.2733 -2.2733 4.8937 4.8937 7.3097 7.3097 7.8986 7.8986 8.0868 8.0868 8.7208 8.7208 10.6872 10.6872 18.8714 18.8714 19.3464 19.3464 24.0750 24.0750 24.4280 24.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025 0.1102 ( 995 PWs) bands (ev): -3.2813 -3.2813 -2.2498 -2.2498 4.7684 4.7684 6.6026 6.6026 6.7964 6.7964 9.0849 9.0849 9.8315 9.8315 10.3577 10.3577 19.0651 19.0651 19.6932 19.6932 23.9709 23.9711 24.6568 24.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5025 0.2203 ( 986 PWs) bands (ev): -2.9998 -2.9998 -2.2330 -2.2330 4.3470 4.3470 5.4531 5.4531 6.5640 6.5640 9.1806 9.1806 10.4534 10.4534 11.2095 11.2095 19.4568 19.4568 20.1513 20.1513 23.6573 23.6573 24.5681 24.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025 0.3305 ( 987 PWs) bands (ev): -2.6371 -2.6371 -2.3453 -2.3453 4.1313 4.1313 4.5097 4.5097 7.1582 7.1582 8.0925 8.0925 11.4589 11.4589 11.7582 11.7582 19.8184 19.8184 20.0778 20.0778 23.7432 23.7432 24.4523 24.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4590 0.0000 ( 992 PWs) bands (ev): -3.6644 -3.6644 -1.9380 -1.9380 5.0435 5.0435 6.9390 6.9390 7.2572 7.2572 8.7294 8.7294 9.2792 9.2792 10.6631 10.6631 19.1123 19.1123 19.1180 19.1180 23.1135 23.1135 23.9257 23.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4590 0.1102 ( 993 PWs) bands (ev): -3.5473 -3.5473 -1.9519 -1.9519 4.8479 4.8479 6.1638 6.1638 7.4853 7.4853 8.6410 8.6410 10.2657 10.2657 10.3451 10.3451 18.9738 18.9738 19.7149 19.7149 23.0319 23.0319 23.7707 23.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4590 0.2203 ( 988 PWs) bands (ev): -3.2205 -3.2205 -2.0487 -2.0487 4.3753 4.3753 5.5147 5.5147 6.9866 6.9866 9.3180 9.3180 9.9913 9.9913 11.2822 11.2822 19.1379 19.1379 20.0562 20.0562 22.9537 22.9537 24.3421 24.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4590 0.3305 ( 987 PWs) bands (ev): -2.7656 -2.7656 -2.3259 -2.3259 4.2500 4.2500 4.6998 4.6998 7.4389 7.4389 8.3076 8.3076 11.0586 11.0586 11.5593 11.5593 19.3293 19.3293 19.7071 19.7071 23.8190 23.8190 25.0933 25.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3522 0.0000 ( 998 PWs) bands (ev): -4.4067 -4.4067 -1.3412 -1.3412 5.6429 5.6429 6.1412 6.1412 7.0791 7.0791 9.2536 9.2536 10.3895 10.3895 10.6805 10.6805 18.9726 18.9726 19.9515 19.9515 22.0795 22.0795 23.4116 23.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3522 0.1102 ( 995 PWs) bands (ev): -4.2672 -4.2672 -1.4768 -1.4768 5.1630 5.1630 6.1782 6.1782 7.7332 7.7332 8.7117 8.7117 10.3172 10.3172 10.9677 10.9677 18.8776 18.8776 20.2694 20.2694 21.9497 21.9497 23.3262 23.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3522 0.2203 ( 988 PWs) bands (ev): -3.8650 -3.8650 -1.8951 -1.8951 4.7684 4.7684 6.1127 6.1127 7.6469 7.6469 9.3704 9.3704 9.5666 9.5666 11.3991 11.3991 18.7776 18.7776 20.1915 20.1915 22.4377 22.4377 24.0084 24.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3522 0.3305 ( 989 PWs) bands (ev): -3.2545 -3.2545 -2.5424 -2.5424 4.9198 4.9198 5.5091 5.5091 7.9130 7.9130 8.6712 8.6712 10.4848 10.4848 11.2406 11.2406 18.9218 18.9218 19.4984 19.4984 23.8473 23.8473 24.9620 24.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2453 0.0000 ( 994 PWs) bands (ev): -5.0760 -5.0760 -1.0046 -1.0046 5.4600 5.4600 6.4699 6.4699 7.4573 7.4573 9.4698 9.4698 10.7938 10.7938 11.3940 11.3940 18.9656 18.9656 21.2761 21.2761 21.2821 21.2821 23.1240 23.1240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2453 0.1102 ( 994 PWs) bands (ev): -4.9238 -4.9238 -1.2831 -1.2831 5.3610 5.3610 6.7344 6.7344 7.7211 7.7211 9.2385 9.2385 10.4614 10.4614 11.4772 11.4772 18.8318 18.8318 20.9359 20.9359 21.6062 21.6062 23.4510 23.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2453 0.2203 ( 986 PWs) bands (ev): -4.4790 -4.4790 -2.0016 -2.0016 5.4714 5.4714 7.0462 7.0462 7.9340 7.9340 9.2631 9.2631 9.7910 9.7910 11.3856 11.3856 18.6215 18.6215 20.3855 20.3855 22.3221 22.3221 24.1778 24.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2453 0.3305 ( 988 PWs) bands (ev): -3.7811 -3.7811 -2.9084 -2.9084 5.9542 5.9542 6.6599 6.6599 8.2166 8.2166 8.9393 8.9393 10.1208 10.1208 10.9147 10.9147 18.8264 18.8264 19.5363 19.5363 23.4732 23.4732 24.4637 24.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1385-0.0000 ( 995 PWs) bands (ev): -5.5444 -5.5444 -0.9264 -0.9264 4.9976 4.9976 7.0849 7.0849 8.2016 8.2016 9.7106 9.7106 10.8665 10.8665 12.0115 12.0115 19.0834 19.0834 20.6276 20.6276 22.5367 22.5367 22.5375 22.5375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1385 0.1102 ( 993 PWs) bands (ev): -5.3858 -5.3858 -1.3042 -1.3042 5.2860 5.2860 7.2174 7.2174 8.3461 8.3461 9.6020 9.6020 10.5828 10.5828 11.8503 11.8503 18.9457 18.9457 20.6945 20.6945 22.0550 22.0550 23.3232 23.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1385 0.2203 ( 984 PWs) bands (ev): -4.9201 -4.9201 -2.1964 -2.1964 5.9745 5.9745 7.6073 7.6073 8.3740 8.3740 9.5964 9.5964 9.8775 9.8775 11.4524 11.4524 18.7834 18.7834 20.5264 20.5264 22.2056 22.2056 23.3656 23.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1385 0.3305 ( 985 PWs) bands (ev): -4.1802 -4.1802 -3.2316 -3.2316 6.8344 6.8344 7.7222 7.7222 8.2288 8.2288 9.0239 9.0239 10.1709 10.1709 10.8753 10.8753 19.0396 19.0396 19.7582 19.7582 22.8390 22.8390 23.7743 23.7744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0317-0.0000 ( 998 PWs) bands (ev): -5.7589 -5.7589 -0.9823 -0.9823 4.7920 4.7920 7.1485 7.1485 8.9043 8.9043 9.9445 9.9445 11.0809 11.0809 12.1028 12.1028 19.1504 19.1504 20.1000 20.1000 21.8207 21.8207 23.0662 23.0662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0317 0.1102 ( 989 PWs) bands (ev): -5.5981 -5.5981 -1.3883 -1.3883 5.0993 5.0993 7.3975 7.3975 9.0044 9.0044 9.6546 9.6546 10.8989 10.8989 12.0034 12.0034 19.0225 19.0225 20.2291 20.2291 21.8736 21.8736 23.1809 23.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0317 0.2203 ( 989 PWs) bands (ev): -5.1254 -5.1254 -2.3286 -2.3286 5.8074 5.8074 8.0386 8.0386 8.7097 8.7097 9.5351 9.5351 10.4638 10.4638 11.6138 11.6138 18.9018 18.9018 20.3537 20.3537 21.9498 21.9498 23.0723 23.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0317 0.3305 ( 984 PWs) bands (ev): -4.3720 -4.3720 -3.4004 -3.4004 6.6909 6.6909 7.6714 7.6714 8.9400 8.9400 9.6878 9.6878 10.2564 10.2564 10.9556 10.9556 19.1495 19.1495 19.7981 19.7981 22.4465 22.4465 23.2088 23.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1127-0.0000 ( 993 PWs) bands (ev): -5.0435 -5.0435 -1.3522 -1.3522 5.5207 5.5207 6.0316 6.0316 8.5472 8.5472 8.9197 8.9197 10.6482 10.6482 11.6384 11.6384 18.7387 18.7387 21.4847 21.4847 22.3853 22.3853 23.6067 23.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1127 0.1102 ( 994 PWs) bands (ev): -4.8938 -4.8938 -1.5581 -1.5581 4.8320 4.8320 7.0608 7.0608 8.1790 8.1790 8.7422 8.7422 11.0274 11.0274 11.5659 11.5659 18.6856 18.6856 20.8526 20.8526 22.6615 22.6615 23.8698 23.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1127 0.2203 ( 993 PWs) bands (ev): -4.4582 -4.4582 -2.1433 -2.1433 4.5469 4.5469 6.7610 6.7610 8.7256 8.7256 9.0962 9.0962 10.7970 10.7970 11.6912 11.6912 18.5582 18.5582 20.0479 20.0479 23.1969 23.1969 24.3546 24.3546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1127 0.3305 ( 988 PWs) bands (ev): -3.7817 -3.7817 -2.9563 -2.9563 4.8763 4.8763 5.6778 5.6778 9.5284 9.5284 10.1510 10.1510 10.2283 10.2283 11.2767 11.2767 18.7155 18.7155 19.2971 19.2971 24.1926 24.1926 25.2129 25.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2196-0.0000 ( 993 PWs) bands (ev): -4.6525 -4.6525 -1.5755 -1.5755 5.8115 5.8115 5.9378 5.9378 7.7506 7.7506 9.0746 9.0746 10.0449 10.0449 11.4027 11.4027 18.9650 18.9650 20.8780 20.8780 22.6066 22.6066 24.3618 24.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2196 0.1102 ( 996 PWs) bands (ev): -4.5107 -4.5107 -1.7032 -1.7032 4.8961 4.8961 6.6757 6.6757 7.9825 7.9825 8.4946 8.4946 10.6778 10.6778 11.3326 11.3326 18.9436 18.9436 20.6002 20.6002 23.2206 23.2206 24.2111 24.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2196 0.2203 ( 996 PWs) bands (ev): -4.1017 -4.1017 -2.1102 -2.1102 4.3950 4.3950 6.2166 6.2166 7.9326 7.9326 9.5712 9.5712 10.2337 10.2337 11.8246 11.8246 18.9736 18.9736 20.1750 20.1750 24.1326 24.1326 24.2139 24.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2196 0.3305 ( 982 PWs) bands (ev): -3.4807 -3.4807 -2.7585 -2.7585 4.5389 4.5389 5.2270 5.2270 8.5272 8.5272 9.3382 9.3382 10.8921 10.8921 11.7467 11.7467 19.2427 19.2427 19.7215 19.7215 24.4862 24.4862 24.7057 24.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3264-0.0000 ( 993 PWs) bands (ev): -4.0512 -4.0512 -1.8405 -1.8405 5.2919 5.2919 6.5918 6.5918 7.4863 7.4863 8.8644 8.8644 9.4025 9.4025 10.7460 10.7460 19.2730 19.2730 19.5559 19.5559 23.8985 23.8985 24.9092 24.9093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3264 0.1102 ( 993 PWs) bands (ev): -3.9239 -3.9239 -1.8899 -1.8899 5.1228 5.1228 5.9466 5.9466 7.7022 7.7022 8.6493 8.6493 10.2008 10.2008 10.6728 10.6728 19.4243 19.4243 19.8583 19.8583 23.9760 23.9760 24.6230 24.6230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3264 0.2203 ( 992 PWs) bands (ev): -3.5639 -3.5639 -2.0877 -2.0877 4.5773 4.5773 5.6487 5.6487 6.9062 6.9062 9.2447 9.2447 10.2147 10.2147 11.6257 11.6257 19.7284 19.7284 20.3319 20.3319 24.0718 24.0718 24.2964 24.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3264 0.3305 ( 986 PWs) bands (ev): -3.0431 -3.0431 -2.4961 -2.4961 4.4689 4.4689 4.9409 4.9409 7.2971 7.2971 8.1962 8.1962 11.4042 11.4042 11.9485 11.9485 20.0991 20.0991 20.3739 20.3739 23.9153 23.9153 24.1521 24.1521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4332-0.0000 ( 991 PWs) bands (ev): -3.3171 -3.3171 -2.1972 -2.1972 4.6608 4.6608 7.4275 7.4275 7.8582 7.8582 8.2748 8.2748 8.7250 8.7250 10.2271 10.2271 18.2333 18.2333 19.6359 19.6359 24.2383 24.2383 25.2713 25.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4332 0.1102 ( 990 PWs) bands (ev): -3.2147 -3.2147 -2.1790 -2.1790 4.8000 4.8000 6.1662 6.1662 7.0876 7.0876 9.2284 9.2284 9.7361 9.7361 9.9411 9.9411 18.8642 18.8642 19.7637 19.7637 23.9694 23.9694 25.1005 25.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4332 0.2203 ( 991 PWs) bands (ev): -2.9377 -2.9377 -2.1739 -2.1739 5.0837 5.0837 5.0975 5.0975 6.0767 6.0767 8.5429 8.5429 10.7262 10.7262 11.1283 11.1283 20.0444 20.0444 20.0984 20.0984 23.5793 23.5793 24.4714 24.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4332 0.3305 ( 992 PWs) bands (ev): -2.5816 -2.5816 -2.2931 -2.2931 4.6201 4.6201 4.7878 4.7878 6.3423 6.3423 7.3352 7.3352 11.6631 11.6631 11.7945 11.7945 20.4725 20.4725 20.5999 20.5999 23.5346 23.5346 23.8053 23.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5401-0.0000 ( 999 PWs) bands (ev): -2.9100 -2.9100 -2.3428 -2.3428 4.4322 4.4322 7.4607 7.4607 7.7957 7.7957 8.4749 8.4749 8.5896 8.5896 10.0785 10.0785 17.9302 17.9302 19.0716 19.0716 23.5480 23.5480 25.0342 25.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5401 0.1102 ( 994 PWs) bands (ev): -2.8249 -2.8249 -2.2993 -2.2993 4.5708 4.5708 6.3411 6.3411 6.9967 6.9967 9.1098 9.1098 9.5414 9.5414 9.9742 9.9742 18.5568 18.5568 19.2966 19.2966 22.9739 22.9739 25.1371 25.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5401 0.2203 ( 987 PWs) bands (ev): -2.6041 -2.6041 -2.2142 -2.2142 4.8344 4.8344 5.4239 5.4239 5.8862 5.8862 8.3627 8.3627 10.3817 10.3817 11.1334 11.1334 19.4869 19.4869 19.9544 19.9544 22.7369 22.7369 24.9197 24.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5401 0.3305 ( 994 PWs) bands (ev): -2.3509 -2.3509 -2.2027 -2.2027 4.6661 4.6661 4.8488 4.8488 6.1231 6.1231 7.1314 7.1314 11.3063 11.3063 11.6229 11.6229 19.9824 19.9824 20.2346 20.2346 23.5194 23.5194 24.3767 24.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4214 0.0000 ( 995 PWs) bands (ev): -3.4998 -3.4998 -1.7035 -1.7035 4.7749 4.7749 6.7823 6.7823 7.0732 7.0732 8.9639 8.9639 9.5723 9.5723 10.2226 10.2226 18.3861 18.3861 18.4135 18.4135 22.5895 22.5895 23.5414 23.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4214 0.1102 ( 996 PWs) bands (ev): -3.3844 -3.3844 -1.7306 -1.7306 4.9024 4.9024 5.7847 5.7847 7.6864 7.6864 8.4539 8.4539 9.6977 9.6977 10.5480 10.5480 18.3901 18.3901 19.1082 19.1082 21.9605 21.9605 24.6663 24.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4214 0.2203 ( 996 PWs) bands (ev): -3.0621 -3.0621 -1.8587 -1.8587 5.0102 5.0102 5.1989 5.1989 6.7534 6.7534 8.6513 8.6513 9.5658 9.5658 11.2665 11.2665 18.7473 18.7473 19.7829 19.7829 22.4253 22.4253 25.2084 25.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4214 0.3305 ( 996 PWs) bands (ev): -2.6102 -2.6102 -2.1625 -2.1625 4.8087 4.8087 5.0963 5.0963 6.6775 6.6775 7.5255 7.5255 10.6011 10.6011 11.2616 11.2616 19.2360 19.2360 19.7525 19.7525 23.9004 23.9004 25.1495 25.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3146 0.0000 ( 993 PWs) bands (ev): -4.1668 -4.1668 -1.2082 -1.2082 5.5778 5.5778 6.3642 6.3642 6.4614 6.4614 9.0812 9.0812 10.5171 10.5171 10.5603 10.5603 18.1211 18.1211 19.5267 19.5267 21.8288 21.8288 22.1510 22.1510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3146 0.1102 ( 996 PWs) bands (ev): -4.0308 -4.0308 -1.3400 -1.3400 5.4897 5.4897 5.7866 5.7866 7.2998 7.2998 8.6983 8.6983 10.0853 10.0853 10.9298 10.9298 18.1346 18.1346 19.6618 19.6618 21.5474 21.5474 23.5859 23.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3146 0.2203 ( 997 PWs) bands (ev): -3.6395 -3.6395 -1.7425 -1.7425 5.1271 5.1271 5.9748 5.9748 7.2768 7.2768 8.9918 8.9918 9.1935 9.1935 11.1408 11.1408 18.2230 18.2230 19.7597 19.7597 22.7251 22.7251 25.0304 25.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3146 0.3305 ( 1002 PWs) bands (ev): -3.0481 -3.0481 -2.3627 -2.3627 5.2522 5.2522 5.7412 5.7412 7.3686 7.3686 8.1676 8.1676 9.9396 9.9396 10.7560 10.7560 18.7327 18.7327 19.4626 19.4626 24.3260 24.3260 25.4894 25.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2077-0.0000 ( 998 PWs) bands (ev): -4.7211 -4.7211 -0.9890 -0.9890 5.8057 5.8057 6.4474 6.4474 6.5901 6.5901 9.1279 9.1279 10.7611 10.7611 11.1859 11.1859 18.3620 18.3620 21.1105 21.1105 21.4387 21.4387 21.4852 21.4852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2077 0.1102 ( 1005 PWs) bands (ev): -4.5739 -4.5739 -1.2197 -1.2197 5.5528 5.5528 6.5900 6.5900 6.9924 6.9924 8.9877 8.9877 10.4052 10.4052 11.2080 11.2080 18.3020 18.3020 20.2907 20.2907 21.9472 21.9472 22.8822 22.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2077 0.2203 ( 998 PWs) bands (ev): -4.1457 -4.1457 -1.8404 -1.8404 5.4983 5.4983 7.0116 7.0116 7.0897 7.0897 9.1032 9.1032 9.5568 9.5568 11.0918 11.0918 18.2116 18.2116 20.0081 20.0081 23.1165 23.1165 24.1266 24.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2077 0.3305 ( 991 PWs) bands (ev): -3.4799 -3.4799 -2.6625 -2.6625 5.8600 5.8600 6.4999 6.4999 7.6906 7.6906 8.5759 8.5759 9.8122 9.8122 10.5905 10.5905 18.6392 18.6392 19.4452 19.4452 24.3470 24.3470 25.1247 25.1249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1009-0.0000 ( 994 PWs) bands (ev): -5.0760 -5.0760 -1.0046 -1.0046 5.4600 5.4600 6.4699 6.4699 7.4573 7.4573 9.4698 9.4698 10.7938 10.7938 11.3940 11.3940 18.9656 18.9656 21.2761 21.2761 21.2821 21.2821 23.1240 23.1240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1009 0.1102 ( 994 PWs) bands (ev): -4.9238 -4.9238 -1.2831 -1.2831 5.3610 5.3610 6.7344 6.7344 7.7211 7.7211 9.2385 9.2385 10.4614 10.4614 11.4772 11.4772 18.8318 18.8318 20.9359 20.9359 21.6062 21.6062 23.4510 23.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1009 0.2203 ( 986 PWs) bands (ev): -4.4790 -4.4790 -2.0016 -2.0016 5.4714 5.4714 7.0462 7.0462 7.9340 7.9340 9.2631 9.2631 9.7910 9.7910 11.3856 11.3856 18.6215 18.6215 20.3855 20.3855 22.3221 22.3221 24.1778 24.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1009 0.3305 ( 988 PWs) bands (ev): -3.7811 -3.7811 -2.9084 -2.9084 5.9542 5.9542 6.6599 6.6599 8.2166 8.2166 8.9393 8.9393 10.1208 10.1208 10.9147 10.9147 18.8264 18.8264 19.5363 19.5363 23.4732 23.4732 24.4637 24.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0059-0.0000 ( 994 PWs) bands (ev): -5.1881 -5.1881 -1.1521 -1.1521 5.3606 5.3606 6.2544 6.2544 8.2752 8.2752 9.3481 9.3481 11.1519 11.1519 11.2300 11.2300 19.1576 19.1576 20.8822 20.8822 21.9843 21.9843 22.9893 22.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0059 0.1102 ( 990 PWs) bands (ev): -5.0352 -5.0352 -1.4165 -1.4165 5.0205 5.0205 6.9631 6.9631 8.2468 8.2468 9.0145 9.0145 10.9786 10.9786 11.4622 11.4622 19.0029 19.0029 20.9303 20.9303 21.7958 21.7958 23.1618 23.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0059 0.2203 ( 989 PWs) bands (ev): -4.5884 -4.5884 -2.1151 -2.1151 4.9677 4.9677 7.1831 7.1831 8.3367 8.3367 9.2739 9.2739 10.4964 10.4964 11.5627 11.5627 18.7296 18.7296 20.3451 20.3451 22.1563 22.1563 23.8686 23.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0059 0.3305 ( 987 PWs) bands (ev): -3.8879 -3.8879 -3.0146 -3.0146 5.4187 5.4187 6.2385 6.2385 9.0994 9.0994 9.8171 9.8171 10.2175 10.2175 11.1170 11.1170 18.7905 18.7905 19.3908 19.3908 23.3656 23.3656 24.4637 24.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1503-0.0000 ( 986 PWs) bands (ev): -4.2548 -4.2548 -1.8876 -1.8876 5.5198 5.5198 6.3415 6.3415 8.1135 8.1135 8.4348 8.4348 9.4832 9.4832 11.6834 11.6834 18.3903 18.3903 21.7798 21.7798 22.4601 22.4601 24.0790 24.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1503 0.1102 ( 992 PWs) bands (ev): -4.1228 -4.1228 -1.9402 -1.9402 4.6573 4.6573 6.8901 6.8901 7.6636 7.6636 8.5491 8.5491 10.3694 10.3694 11.4891 11.4891 18.4293 18.4293 20.5583 20.5583 23.3750 23.3750 24.5247 24.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1503 0.2203 ( 993 PWs) bands (ev): -3.7471 -3.7471 -2.1571 -2.1571 3.9637 3.9637 5.6466 5.6466 8.8056 8.8056 9.1149 9.1149 10.7909 10.7909 11.3896 11.3896 18.4819 18.4819 19.5003 19.5003 24.0241 24.0241 24.6508 24.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1503 0.3305 ( 980 PWs) bands (ev): -3.1966 -3.1966 -2.6063 -2.6063 3.9367 3.9367 4.5576 4.5576 9.4072 9.4072 10.0389 10.0389 10.4893 10.4893 11.3197 11.3197 18.6013 18.6013 18.9689 18.9689 24.6362 24.6362 24.8551 24.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2572-0.0000 ( 996 PWs) bands (ev): -3.8827 -3.8827 -2.1181 -2.1181 5.3339 5.3339 6.7547 6.7547 7.9761 7.9761 8.2187 8.2187 9.0493 9.0493 11.4000 11.4000 18.7233 18.7233 20.4032 20.4032 23.2067 23.2067 24.7671 24.7671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2572 0.1102 ( 993 PWs) bands (ev): -3.7619 -3.7619 -2.1272 -2.1272 4.7299 4.7299 6.7034 6.7034 7.3251 7.3251 8.6822 8.6822 10.1091 10.1091 11.1605 11.1605 18.7289 18.7289 20.2256 20.2256 23.6687 23.6687 24.6051 24.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2572 0.2203 ( 992 PWs) bands (ev): -3.4244 -3.4244 -2.2162 -2.2162 4.0161 4.0161 5.4229 5.4229 7.7521 7.7521 9.8718 9.8718 10.1844 10.1844 11.4414 11.4414 18.8545 18.8545 19.7432 19.7432 24.3449 24.3449 24.8833 24.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2572 0.3305 ( 978 PWs) bands (ev): -2.9526 -2.9526 -2.4968 -2.4968 3.8628 3.8628 4.3784 4.3784 8.4375 8.4375 9.2871 9.2871 11.0429 11.0429 11.6701 11.6701 19.0980 19.0980 19.3770 19.3770 24.3680 24.3680 24.7000 24.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3640-0.0000 ( 989 PWs) bands (ev): -3.3852 -3.3852 -2.2733 -2.2733 4.8937 4.8937 7.3097 7.3097 7.8986 7.8986 8.0868 8.0868 8.7208 8.7208 10.6872 10.6872 18.8714 18.8714 19.3464 19.3464 24.0750 24.0750 24.4280 24.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3640 0.1102 ( 995 PWs) bands (ev): -3.2813 -3.2813 -2.2498 -2.2498 4.7684 4.7684 6.6026 6.6026 6.7964 6.7964 9.0849 9.0849 9.8315 9.8315 10.3577 10.3577 19.0651 19.0651 19.6932 19.6932 23.9710 23.9711 24.6569 24.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3640 0.2203 ( 986 PWs) bands (ev): -2.9998 -2.9998 -2.2330 -2.2330 4.3470 4.3470 5.4531 5.4531 6.5640 6.5640 9.1806 9.1806 10.4534 10.4534 11.2095 11.2095 19.4568 19.4568 20.1513 20.1513 23.6573 23.6573 24.5681 24.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3640 0.3305 ( 987 PWs) bands (ev): -2.6371 -2.6371 -2.3453 -2.3453 4.1313 4.1313 4.5097 4.5097 7.1582 7.1582 8.0925 8.0925 11.4589 11.4589 11.7582 11.7582 19.8184 19.8184 20.0778 20.0778 23.7432 23.7432 24.4523 24.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708-0.0000 ( 999 PWs) bands (ev): -2.9100 -2.9100 -2.3428 -2.3428 4.4322 4.4322 7.4607 7.4607 7.7957 7.7957 8.4749 8.4749 8.5896 8.5896 10.0785 10.0785 17.9302 17.9302 19.0716 19.0716 23.5480 23.5480 25.0342 25.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708 0.1102 ( 994 PWs) bands (ev): -2.8249 -2.8249 -2.2993 -2.2993 4.5708 4.5708 6.3411 6.3411 6.9967 6.9967 9.1098 9.1098 9.5414 9.5414 9.9742 9.9742 18.5568 18.5568 19.2966 19.2966 22.9739 22.9739 25.1370 25.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708 0.2203 ( 987 PWs) bands (ev): -2.6041 -2.6041 -2.2142 -2.2142 4.8344 4.8344 5.4239 5.4239 5.8862 5.8862 8.3627 8.3627 10.3817 10.3817 11.1334 11.1334 19.4869 19.4869 19.9545 19.9545 22.7369 22.7369 24.9197 24.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4708 0.3305 ( 994 PWs) bands (ev): -2.3509 -2.3509 -2.2027 -2.2027 4.6661 4.6661 4.8488 4.8488 6.1231 6.1231 7.1314 7.1314 11.3063 11.3063 11.6229 11.6229 19.9824 19.9824 20.2346 20.2346 23.5194 23.5194 24.3767 24.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5776-0.0000 ( 994 PWs) bands (ev): -2.9041 -2.9041 -2.0662 -2.0662 4.3451 4.3451 6.8343 6.8343 7.6862 7.6862 8.7894 8.7894 9.0275 9.0275 10.0528 10.0528 17.8049 17.8049 18.1494 18.1494 22.4809 22.4809 23.3500 23.3500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5776 0.1102 ( 988 PWs) bands (ev): -2.8140 -2.8140 -2.0383 -2.0383 4.4896 4.4896 6.0920 6.0920 7.4117 7.4117 8.5364 8.5364 9.4455 9.4455 10.3544 10.3544 18.3840 18.3840 18.4228 18.4228 21.8158 21.8158 24.5776 24.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5776 0.2203 ( 996 PWs) bands (ev): -2.5745 -2.5745 -2.0010 -2.0010 4.7948 4.7948 5.4878 5.4878 6.0990 6.0990 8.2698 8.2698 9.6515 9.6515 11.2130 11.2130 19.0911 19.0911 19.1700 19.1700 22.3638 22.3638 25.3567 25.3567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5776 0.3305 ( 999 PWs) bands (ev): -2.2792 -2.2792 -2.0622 -2.0622 4.8070 4.8070 5.1799 5.1799 5.9798 5.9798 7.0198 7.0198 10.6267 10.6267 11.2573 11.2573 19.6015 19.6015 19.6627 19.6627 24.0125 24.0125 24.7725 24.7725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3838 0.0000 ( 994 PWs) bands (ev): -3.2896 -3.2896 -1.6238 -1.6238 4.7492 4.7492 6.2300 6.2300 7.2439 7.2439 8.8684 8.8684 9.6853 9.6853 10.4168 10.4168 17.4770 17.4770 18.5015 18.5015 21.6369 21.6369 21.6594 21.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3838 0.1102 ( 991 PWs) bands (ev): -3.1791 -3.1791 -1.6446 -1.6446 4.7355 4.7355 5.9361 5.9361 7.5081 7.5081 8.1102 8.1102 9.8655 9.8655 10.5982 10.5982 17.7439 17.7439 18.6143 18.6143 21.2459 21.2459 23.3156 23.3156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3838 0.2203 ( 1003 PWs) bands (ev): -2.8717 -2.8717 -1.7536 -1.7536 4.6144 4.6144 5.8957 5.8957 6.5188 6.5188 8.8315 8.8315 8.8593 8.8593 11.0248 11.0248 18.3006 18.3006 18.9355 18.9355 22.6495 22.6495 25.1789 25.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3838 0.3305 ( 1010 PWs) bands (ev): -2.4445 -2.4445 -2.0281 -2.0281 4.6989 4.6989 5.2566 5.2566 6.7757 6.7757 7.7180 7.7180 9.7944 9.7944 10.6365 10.6365 18.9826 18.9826 19.3352 19.3352 24.6199 24.6199 25.2513 25.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2770-0.0000 ( 978 PWs) bands (ev): -3.7629 -3.7629 -1.3024 -1.3024 5.3425 5.3425 6.0161 6.0161 6.7589 6.7589 8.8823 8.8823 10.2477 10.2477 10.6324 10.6324 17.4685 17.4685 19.5475 19.5475 20.7442 20.7442 21.4263 21.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2770 0.1102 ( 994 PWs) bands (ev): -3.6361 -3.6361 -1.3862 -1.3862 5.0584 5.0584 6.1641 6.1641 6.9405 6.9405 8.4089 8.4089 10.2307 10.2307 10.6834 10.6834 17.6435 17.6435 19.0332 19.0332 21.4052 21.4052 22.7274 22.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2770 0.2203 ( 1000 PWs) bands (ev): -3.2752 -3.2752 -1.6679 -1.6679 4.7750 4.7750 6.4385 6.4385 6.6027 6.6027 8.5972 8.5972 9.2982 9.2982 10.8504 10.8504 17.9530 17.9530 19.1633 19.1633 23.0441 23.0441 24.7510 24.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2770 0.3305 ( 1015 PWs) bands (ev): -2.7430 -2.7430 -2.1556 -2.1556 4.9298 4.9298 5.5496 5.5496 7.3123 7.3123 8.2464 8.2464 9.4243 9.4243 10.3025 10.3025 18.6650 18.6650 19.2926 19.2926 24.9894 24.9894 25.2887 25.2887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1702-0.0000 ( 993 PWs) bands (ev): -4.1668 -4.1668 -1.2082 -1.2082 5.5778 5.5778 6.3642 6.3642 6.4614 6.4614 9.0812 9.0812 10.5171 10.5171 10.5603 10.5603 18.1211 18.1211 19.5267 19.5267 21.8288 21.8288 22.1510 22.1510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1702 0.1102 ( 996 PWs) bands (ev): -4.0308 -4.0308 -1.3400 -1.3400 5.4897 5.4897 5.7866 5.7866 7.2998 7.2998 8.6983 8.6983 10.0853 10.0853 10.9298 10.9298 18.1346 18.1346 19.6618 19.6618 21.5474 21.5474 23.5859 23.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1702 0.2203 ( 997 PWs) bands (ev): -3.6395 -3.6395 -1.7425 -1.7425 5.1271 5.1271 5.9748 5.9748 7.2768 7.2768 8.9918 8.9918 9.1935 9.1935 11.1408 11.1408 18.2230 18.2230 19.7597 19.7597 22.7251 22.7251 25.0304 25.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1702 0.3305 ( 1002 PWs) bands (ev): -3.0481 -3.0481 -2.3627 -2.3627 5.2522 5.2522 5.7412 5.7412 7.3686 7.3686 8.1676 8.1676 9.9396 9.9396 10.7560 10.7560 18.7327 18.7327 19.4626 19.4626 24.3260 24.3260 25.4894 25.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0633-0.0000 ( 998 PWs) bands (ev): -4.4067 -4.4067 -1.3412 -1.3412 5.6429 5.6429 6.1412 6.1412 7.0791 7.0791 9.2536 9.2536 10.3895 10.3895 10.6805 10.6805 18.9726 18.9726 19.9515 19.9515 22.0795 22.0795 23.4116 23.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0633 0.1102 ( 995 PWs) bands (ev): -4.2672 -4.2672 -1.4768 -1.4768 5.1630 5.1630 6.1782 6.1782 7.7332 7.7332 8.7117 8.7117 10.3172 10.3172 10.9677 10.9677 18.8776 18.8776 20.2694 20.2694 21.9497 21.9497 23.3262 23.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0633 0.2203 ( 988 PWs) bands (ev): -3.8650 -3.8650 -1.8951 -1.8951 4.7684 4.7684 6.1127 6.1127 7.6469 7.6469 9.3704 9.3704 9.5666 9.5666 11.3991 11.3991 18.7776 18.7776 20.1915 20.1915 22.4377 22.4377 24.0084 24.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0633 0.3305 ( 989 PWs) bands (ev): -3.2545 -3.2545 -2.5424 -2.5424 4.9198 4.9198 5.5091 5.5091 7.9130 7.9130 8.6712 8.6712 10.4848 10.4848 11.2406 11.2406 18.9218 18.9218 19.4984 19.4984 23.8473 23.8473 24.9620 24.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0435-0.0000 ( 993 PWs) bands (ev): -4.4382 -4.4382 -1.6044 -1.6044 5.5954 5.5954 6.1305 6.1305 7.7501 7.7501 8.8784 8.8784 9.9749 9.9749 11.3217 11.3217 18.8536 18.8536 21.0439 21.0439 21.9857 21.9857 24.1831 24.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0435 0.1102 ( 995 PWs) bands (ev): -4.3001 -4.3001 -1.7053 -1.7053 4.7815 4.7815 6.7756 6.7756 7.7336 7.7336 8.5870 8.5870 10.6829 10.6829 11.0937 11.0937 18.8322 18.8322 20.6745 20.6745 22.2063 22.2063 23.8454 23.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0435 0.2203 ( 990 PWs) bands (ev): -3.9033 -3.9033 -2.0466 -2.0466 4.2323 4.2323 6.0158 6.0158 8.2281 8.2281 9.3778 9.3778 10.4579 10.4579 11.3808 11.3808 18.7388 18.7388 19.8673 19.8673 22.9988 22.9988 23.9578 23.9578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0435 0.3305 ( 988 PWs) bands (ev): -3.3070 -3.3070 -2.6288 -2.6288 4.3298 4.3298 4.9965 4.9965 8.8782 8.8782 9.6336 9.6336 10.5726 10.5726 11.3367 11.3367 18.7387 18.7387 19.1432 19.1432 24.2617 24.2617 25.0724 25.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1879 0.0000 ( 992 PWs) bands (ev): -3.7499 -3.7499 -2.3160 -2.3160 5.3912 5.3912 6.8786 6.8786 7.7971 7.7971 8.3960 8.3960 8.8163 8.8163 11.6923 11.6923 18.2413 18.2413 21.5867 21.5867 22.8430 22.8430 24.7915 24.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1879 0.1102 ( 996 PWs) bands (ev): -3.6349 -3.6349 -2.3007 -2.3007 4.6479 4.6479 6.5808 6.5808 7.7948 7.7948 8.4672 8.4672 10.0290 10.0290 11.4693 11.4693 18.3171 18.3171 20.3797 20.3797 23.9421 23.9421 24.2169 24.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1879 0.2203 ( 988 PWs) bands (ev): -3.3170 -3.3170 -2.3188 -2.3188 3.8327 3.8327 5.1471 5.1471 8.8186 8.8186 9.1675 9.1675 10.9038 10.9038 11.1381 11.1381 18.5253 18.5253 19.1902 19.1902 24.5371 24.5371 24.6532 24.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1879 0.3305 ( 980 PWs) bands (ev): -2.8871 -2.8871 -2.5056 -2.5056 3.6041 3.6041 4.0846 4.0846 9.3723 9.3723 9.9794 9.9794 10.6172 10.6172 11.3014 11.3014 18.6891 18.6891 18.7404 18.7404 24.6356 24.6356 24.7151 24.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0811 0.0000 ( 989 PWs) bands (ev): -3.7370 -3.7370 -2.2006 -2.2006 5.2982 5.2982 6.8852 6.8852 7.6804 7.6804 8.4210 8.4210 8.9565 8.9565 11.3744 11.3744 18.6593 18.6593 20.4839 20.4839 23.0744 23.0744 24.3064 24.3064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0811 0.1102 ( 994 PWs) bands (ev): -3.6209 -3.6209 -2.1944 -2.1944 4.7004 4.7004 6.5970 6.5970 7.4523 7.4523 8.6274 8.6274 10.1036 10.1036 11.0987 11.0987 18.6915 18.6915 20.2241 20.2241 23.2995 23.2995 24.3771 24.3771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0811 0.2203 ( 986 PWs) bands (ev): -3.2990 -3.2990 -2.2379 -2.2379 3.9659 3.9659 5.2913 5.2913 7.9238 7.9238 9.7104 9.7104 10.3991 10.3991 11.2288 11.2288 18.8318 18.8318 19.5478 19.5478 23.9969 23.9969 24.3551 24.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0811 0.3305 ( 984 PWs) bands (ev): -2.8588 -2.8588 -2.4557 -2.4557 3.7737 3.7737 4.2591 4.2591 8.5918 8.5918 9.4077 9.4077 10.9356 10.9356 11.5095 11.5095 18.9472 18.9472 19.0988 19.0988 24.3042 24.3042 25.0528 25.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0257 0.0000 ( 992 PWs) bands (ev): -3.6644 -3.6644 -1.9380 -1.9380 5.0435 5.0435 6.9390 6.9390 7.2572 7.2572 8.7294 8.7294 9.2792 9.2792 10.6631 10.6631 19.1123 19.1123 19.1180 19.1180 23.1135 23.1135 23.9257 23.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0257 0.1102 ( 993 PWs) bands (ev): -3.5473 -3.5473 -1.9519 -1.9519 4.8479 4.8479 6.1638 6.1638 7.4853 7.4853 8.6410 8.6410 10.2657 10.2657 10.3451 10.3451 18.9738 18.9738 19.7149 19.7149 23.0319 23.0319 23.7707 23.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0257 0.2203 ( 988 PWs) bands (ev): -3.2205 -3.2205 -2.0487 -2.0487 4.3753 4.3753 5.5147 5.5147 6.9866 6.9866 9.3180 9.3180 9.9913 9.9913 11.2822 11.2822 19.1379 19.1379 20.0562 20.0562 22.9537 22.9537 24.3421 24.3421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0257 0.3305 ( 987 PWs) bands (ev): -2.7656 -2.7656 -2.3259 -2.3259 4.2500 4.2500 4.6998 4.6998 7.4389 7.4389 8.3076 8.3076 11.0586 11.0586 11.5593 11.5593 19.3293 19.3293 19.7071 19.7071 23.8190 23.8190 25.0933 25.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1326 0.0000 ( 995 PWs) bands (ev): -3.4998 -3.4998 -1.7035 -1.7035 4.7749 4.7749 6.7823 6.7823 7.0732 7.0732 8.9639 8.9639 9.5723 9.5723 10.2226 10.2226 18.3861 18.3861 18.4135 18.4135 22.5895 22.5895 23.5414 23.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.1102 ( 996 PWs) bands (ev): -3.3844 -3.3844 -1.7306 -1.7306 4.9024 4.9024 5.7847 5.7847 7.6864 7.6864 8.4539 8.4539 9.6977 9.6977 10.5480 10.5480 18.3901 18.3901 19.1082 19.1082 21.9605 21.9605 24.6663 24.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.2203 ( 996 PWs) bands (ev): -3.0621 -3.0621 -1.8587 -1.8587 5.0102 5.0102 5.1989 5.1989 6.7534 6.7534 8.6513 8.6513 9.5658 9.5658 11.2665 11.2665 18.7473 18.7473 19.7829 19.7829 22.4253 22.4253 25.2084 25.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.3305 ( 996 PWs) bands (ev): -2.6102 -2.6102 -2.1625 -2.1625 4.8087 4.8087 5.0963 5.0963 6.6775 6.6775 7.5255 7.5255 10.6011 10.6011 11.2616 11.2616 19.2360 19.2360 19.7525 19.7525 23.9004 23.9004 25.1495 25.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2394 0.0000 ( 994 PWs) bands (ev): -3.2896 -3.2896 -1.6238 -1.6238 4.7492 4.7492 6.2300 6.2300 7.2439 7.2439 8.8684 8.8684 9.6853 9.6853 10.4168 10.4168 17.4770 17.4770 18.5015 18.5015 21.6369 21.6369 21.6594 21.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2394 0.1102 ( 991 PWs) bands (ev): -3.1791 -3.1791 -1.6446 -1.6446 4.7355 4.7355 5.9361 5.9361 7.5081 7.5081 8.1102 8.1102 9.8655 9.8655 10.5982 10.5982 17.7439 17.7439 18.6143 18.6143 21.2459 21.2459 23.3156 23.3156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2394 0.2203 ( 1003 PWs) bands (ev): -2.8717 -2.8717 -1.7536 -1.7536 4.6144 4.6144 5.8957 5.8957 6.5188 6.5188 8.8315 8.8315 8.8593 8.8593 11.0248 11.0248 18.3006 18.3006 18.9355 18.9355 22.6495 22.6495 25.1789 25.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2394 0.3305 ( 1010 PWs) bands (ev): -2.4445 -2.4445 -2.0281 -2.0281 4.6989 4.6989 5.2566 5.2566 6.7757 6.7757 7.7180 7.7180 9.7944 9.7944 10.6365 10.6365 18.9826 18.9826 19.3352 19.3352 24.6199 24.6199 25.2512 25.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7221 0.0000 ( 992 PWs) bands (ev): -3.1819 -3.1819 -1.6342 -1.6342 4.8833 4.8833 5.8654 5.8654 7.3284 7.3284 8.8272 8.8272 9.6880 9.6880 10.5775 10.5775 17.0935 17.0935 19.0067 19.0067 20.5085 20.5085 21.2913 21.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7221 0.1102 ( 998 PWs) bands (ev): -3.0747 -3.0747 -1.6464 -1.6464 4.6835 4.6835 6.0152 6.0152 7.6374 7.6374 7.6805 7.6805 10.1610 10.1610 10.5076 10.5076 17.4488 17.4488 18.4533 18.4533 21.2046 21.2046 22.5565 22.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7221 0.2203 ( 1010 PWs) bands (ev): -2.7775 -2.7775 -1.7324 -1.7324 4.4202 4.4202 6.2783 6.2783 6.4590 6.4590 8.3552 8.3552 9.2013 9.2013 10.7792 10.7792 18.3129 18.3129 18.3692 18.3692 22.9459 22.9459 24.6889 24.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7221 0.3305 ( 1010 PWs) bands (ev): -2.3683 -2.3683 -1.9777 -1.9777 4.5293 4.5293 5.1706 5.1706 7.1782 7.1782 8.1274 8.1274 9.2594 9.2594 10.1853 10.1853 18.9472 18.9472 19.0629 19.0629 25.0896 25.0896 25.2332 25.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1068 0.1102 ( 999 PWs) bands (ev): -5.9545 -5.9545 -1.4885 -1.4885 4.9355 4.9355 7.9607 7.9607 9.3764 9.3764 10.4033 10.4033 11.2698 11.2698 12.2545 12.2545 18.7267 18.7267 19.6604 19.6604 20.8730 20.8730 24.1180 24.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1068 0.2203 ( 995 PWs) bands (ev): -5.4698 -5.4698 -2.5356 -2.5356 6.0267 6.0267 8.4833 8.4833 9.3479 9.3479 9.8717 9.8717 10.9611 10.9611 11.5566 11.5566 19.0320 19.0320 19.9653 19.9653 21.2193 21.2193 23.0871 23.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1068 0.3305 ( 984 PWs) bands (ev): -4.6928 -4.6928 -3.6793 -3.6793 7.2515 7.2515 8.4201 8.4201 9.2934 9.2934 9.9729 9.9729 10.5086 10.5086 10.7714 10.7714 19.5042 19.5042 19.9648 19.9648 21.7724 21.7724 22.3657 22.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2137 0.1102 ( 994 PWs) bands (ev): -5.5400 -5.5400 -1.4528 -1.4528 4.9823 4.9823 7.3903 7.3903 8.8256 8.8256 9.4667 9.4667 11.3097 11.3097 11.9270 11.9270 18.8531 18.8531 20.4132 20.4132 22.2808 22.2808 23.0687 23.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2137 0.2203 ( 994 PWs) bands (ev): -5.0714 -5.0714 -2.3366 -2.3366 5.3979 5.3979 8.0445 8.0445 8.6174 8.6174 9.3463 9.3463 10.8987 10.8987 11.7897 11.7897 18.7743 18.7743 20.2681 20.2681 22.7455 22.7455 23.0000 23.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2137 0.3305 ( 989 PWs) bands (ev): -4.3269 -4.3269 -3.3732 -3.3732 6.1113 6.1113 7.0598 7.0598 9.7447 9.7447 9.7667 9.7667 10.4228 10.4228 11.0594 11.0594 19.0490 19.0490 19.6675 19.6675 23.2189 23.2189 23.5983 23.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3205 0.1102 ( 994 PWs) bands (ev): -4.8938 -4.8938 -1.5581 -1.5581 4.8320 4.8320 7.0608 7.0608 8.1790 8.1790 8.7422 8.7422 11.0274 11.0274 11.5659 11.5659 18.6856 18.6856 20.8526 20.8526 22.6615 22.6615 23.8698 23.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3205 0.2203 ( 993 PWs) bands (ev): -4.4582 -4.4582 -2.1433 -2.1433 4.5469 4.5469 6.7610 6.7610 8.7256 8.7256 9.0962 9.0962 10.7970 10.7970 11.6912 11.6912 18.5582 18.5582 20.0479 20.0479 23.1969 23.1969 24.3546 24.3546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3205 0.3305 ( 988 PWs) bands (ev): -3.7817 -3.7817 -2.9563 -2.9563 4.8763 4.8763 5.6778 5.6778 9.5284 9.5284 10.1510 10.1510 10.2283 10.2283 11.2767 11.2767 18.7155 18.7155 19.2971 19.2971 24.1926 24.1926 25.2129 25.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4273 0.1102 ( 992 PWs) bands (ev): -4.1228 -4.1228 -1.9402 -1.9402 4.6573 4.6573 6.8901 6.8901 7.6636 7.6636 8.5491 8.5491 10.3694 10.3694 11.4891 11.4891 18.4293 18.4293 20.5583 20.5583 23.3750 23.3751 24.5247 24.8572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4273 0.2203 ( 993 PWs) bands (ev): -3.7471 -3.7471 -2.1571 -2.1571 3.9637 3.9637 5.6466 5.6466 8.8056 8.8056 9.1149 9.1149 10.7909 10.7909 11.3896 11.3896 18.4819 18.4819 19.5003 19.5003 24.0241 24.0241 24.6508 24.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4273 0.3305 ( 980 PWs) bands (ev): -3.1966 -3.1966 -2.6063 -2.6063 3.9367 3.9367 4.5576 4.5576 9.4072 9.4072 10.0389 10.0389 10.4893 10.4893 11.3197 11.3197 18.6013 18.6013 18.9689 18.9689 24.6362 24.6362 24.8551 24.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.0376 0.1102 ( 999 PWs) bands (ev): -5.9545 -5.9545 -1.4885 -1.4885 4.9355 4.9355 7.9607 7.9607 9.3764 9.3764 10.4033 10.4033 11.2698 11.2698 12.2545 12.2545 18.7267 18.7267 19.6604 19.6604 20.8730 20.8730 24.1180 24.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.0376 0.2203 ( 995 PWs) bands (ev): -5.4698 -5.4698 -2.5356 -2.5356 6.0267 6.0267 8.4833 8.4833 9.3479 9.3479 9.8717 9.8717 10.9611 10.9611 11.5566 11.5566 19.0320 19.0320 19.9653 19.9653 21.2193 21.2193 23.0871 23.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.0376 0.3305 ( 984 PWs) bands (ev): -4.6928 -4.6928 -3.6793 -3.6793 7.2515 7.2515 8.4201 8.4201 9.2934 9.2934 9.9729 9.9729 10.5086 10.5086 10.7714 10.7714 19.5042 19.5042 19.9648 19.9648 21.7724 21.7724 22.3657 22.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.1444 0.1102 ( 998 PWs) bands (ev): -5.7148 -5.7148 -1.4796 -1.4796 4.9681 4.9681 7.8917 7.8917 8.3549 8.3549 10.1836 10.1836 11.2226 11.2226 12.1283 12.1283 18.9133 18.9133 20.4405 20.4405 21.5806 21.5806 22.9780 22.9780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.1444 0.2203 ( 993 PWs) bands (ev): -5.2395 -5.2395 -2.4254 -2.4254 5.6336 5.6336 8.2783 8.2783 8.7730 8.7730 9.4574 9.4574 10.8049 10.8049 11.9426 11.9426 19.0304 19.0304 20.3665 20.3665 22.2778 22.2778 22.7158 22.7158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.1444 0.3305 ( 983 PWs) bands (ev): -4.4819 -4.4819 -3.5043 -3.5043 6.4992 6.4992 7.4820 7.4820 9.5571 9.5571 9.7325 9.7325 10.4417 10.4417 11.2064 11.2064 19.4005 19.4005 19.9327 19.9327 22.9951 22.9951 23.0454 23.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.2512 0.1102 ( 994 PWs) bands (ev): -5.2149 -5.2149 -1.5025 -1.5025 5.0151 5.0151 7.1832 7.1832 8.0108 8.0108 9.3262 9.3262 11.0455 11.0455 11.7466 11.7466 19.0974 19.0974 21.0359 21.0359 22.5010 22.5010 22.9065 22.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.2512 0.2203 ( 991 PWs) bands (ev): -4.7624 -4.7624 -2.2332 -2.2332 5.0500 5.0500 7.1942 7.1942 8.5857 8.5857 9.1598 9.1598 10.4787 10.4787 12.0507 12.0507 19.1185 19.1185 20.4626 20.4626 23.2474 23.2474 23.5090 23.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.2512 0.3305 ( 984 PWs) bands (ev): -4.0511 -4.0511 -3.1598 -3.1598 5.5390 5.5390 6.3632 6.3632 8.9287 8.9287 9.5716 9.5716 10.6058 10.6058 11.6128 11.6128 19.3900 19.3900 19.8996 19.8996 24.1596 24.1597 24.4540 24.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.3581 0.1102 ( 996 PWs) bands (ev): -4.5107 -4.5107 -1.7032 -1.7032 4.8961 4.8961 6.6757 6.6757 7.9825 7.9825 8.4946 8.4946 10.6778 10.6778 11.3326 11.3326 18.9436 18.9436 20.6002 20.6002 23.2206 23.2206 24.2111 24.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.3581 0.2203 ( 996 PWs) bands (ev): -4.1017 -4.1017 -2.1102 -2.1102 4.3950 4.3950 6.2166 6.2166 7.9326 7.9326 9.5712 9.5712 10.2337 10.2337 11.8246 11.8246 18.9736 18.9736 20.1750 20.1750 24.1326 24.1326 24.2139 24.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.3581 0.3305 ( 982 PWs) bands (ev): -3.4807 -3.4807 -2.7585 -2.7585 4.5389 4.5389 5.2270 5.2270 8.5272 8.5272 9.3382 9.3382 10.8921 10.8921 11.7467 11.7467 19.2427 19.2427 19.7215 19.7215 24.4862 24.4862 24.7057 24.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.4649 0.1102 ( 993 PWs) bands (ev): -3.7619 -3.7619 -2.1272 -2.1272 4.7299 4.7299 6.7034 6.7034 7.3251 7.3251 8.6822 8.6822 10.1091 10.1091 11.1605 11.1605 18.7289 18.7289 20.2256 20.2256 23.6687 23.6687 24.6051 24.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.4649 0.2203 ( 992 PWs) bands (ev): -3.4244 -3.4244 -2.2162 -2.2162 4.0161 4.0161 5.4229 5.4229 7.7521 7.7521 9.8718 9.8718 10.1844 10.1844 11.4414 11.4414 18.8545 18.8545 19.7432 19.7432 24.3449 24.3449 24.8833 24.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000-0.4649 0.3305 ( 978 PWs) bands (ev): -2.9526 -2.9526 -2.4968 -2.4968 3.8628 3.8628 4.3784 4.3784 8.4375 8.4375 9.2871 9.2871 11.0429 11.0429 11.6701 11.6701 19.0980 19.0980 19.3770 19.3770 24.3680 24.3680 24.7000 24.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4966 0.1102 ( 994 PWs) bands (ev): -3.6209 -3.6209 -2.1944 -2.1944 4.7004 4.7004 6.5970 6.5970 7.4523 7.4523 8.6274 8.6274 10.1036 10.1036 11.0987 11.0987 18.6915 18.6915 20.2241 20.2241 23.2995 23.2995 24.3770 24.3771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4966 0.2203 ( 986 PWs) bands (ev): -3.2990 -3.2990 -2.2379 -2.2379 3.9659 3.9659 5.2913 5.2913 7.9238 7.9238 9.7104 9.7104 10.3991 10.3991 11.2288 11.2288 18.8318 18.8318 19.5478 19.5478 23.9969 23.9969 24.3551 24.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4966 0.3305 ( 984 PWs) bands (ev): -2.8588 -2.8588 -2.4557 -2.4557 3.7737 3.7737 4.2591 4.2591 8.5918 8.5918 9.4077 9.4077 10.9356 10.9356 11.5095 11.5095 18.9472 18.9472 19.0988 19.0988 24.3042 24.3042 25.0528 25.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 0.1102 ( 995 PWs) bands (ev): -4.3001 -4.3001 -1.7053 -1.7053 4.7815 4.7815 6.7756 6.7756 7.7336 7.7336 8.5870 8.5870 10.6829 10.6829 11.0937 11.0937 18.8322 18.8322 20.6745 20.6745 22.2063 22.2063 23.8454 23.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1000 0.3897 0.2203 ( 990 PWs) bands (ev): -3.9033 -3.9033 -2.0466 -2.0466 4.2323 4.2323 6.0158 6.0158 8.2281 8.2281 9.3778 9.3778 10.4579 10.4579 11.3808 11.3808 18.7388 18.7388 19.8673 19.8673 22.9988 22.9988 23.9578 23.9578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 0.3305 ( 988 PWs) bands (ev): -3.3070 -3.3070 -2.6288 -2.6288 4.3298 4.3298 4.9965 4.9965 8.8782 8.8782 9.6336 9.6336 10.5726 10.5726 11.3367 11.3367 18.7387 18.7387 19.1432 19.1432 24.2617 24.2617 25.0724 25.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2829 0.1102 ( 990 PWs) bands (ev): -5.0352 -5.0352 -1.4165 -1.4165 5.0205 5.0205 6.9631 6.9631 8.2468 8.2468 9.0145 9.0145 10.9786 10.9786 11.4622 11.4622 19.0029 19.0029 20.9303 20.9303 21.7958 21.7958 23.1618 23.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2829 0.2203 ( 989 PWs) bands (ev): -4.5884 -4.5884 -2.1151 -2.1151 4.9677 4.9677 7.1831 7.1831 8.3367 8.3367 9.2739 9.2739 10.4964 10.4964 11.5627 11.5627 18.7296 18.7296 20.3451 20.3451 22.1563 22.1563 23.8686 23.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2829 0.3305 ( 987 PWs) bands (ev): -3.8879 -3.8879 -3.0146 -3.0146 5.4187 5.4187 6.2385 6.2385 9.0994 9.0994 9.8171 9.8171 10.2175 10.2175 11.1170 11.1170 18.7905 18.7905 19.3908 19.3908 23.3656 23.3656 24.4637 24.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1761 0.1102 ( 989 PWs) bands (ev): -5.5981 -5.5981 -1.3883 -1.3883 5.0993 5.0993 7.3975 7.3975 9.0044 9.0044 9.6546 9.6546 10.8989 10.8989 12.0034 12.0034 19.0225 19.0225 20.2291 20.2291 21.8736 21.8736 23.1809 23.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1761 0.2203 ( 989 PWs) bands (ev): -5.1254 -5.1254 -2.3286 -2.3286 5.8074 5.8074 8.0386 8.0386 8.7097 8.7097 9.5351 9.5351 10.4638 10.4638 11.6138 11.6138 18.9018 18.9018 20.3537 20.3537 21.9498 21.9498 23.0723 23.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1761 0.3305 ( 984 PWs) bands (ev): -4.3720 -4.3720 -3.4004 -3.4004 6.6909 6.6909 7.6714 7.6714 8.9400 8.9400 9.6878 9.6878 10.2564 10.2564 10.9556 10.9556 19.1495 19.1495 19.7981 19.7981 22.4465 22.4465 23.2088 23.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0692 0.1102 ( 993 PWs) bands (ev): -5.9144 -5.9144 -1.4520 -1.4520 4.9977 4.9977 7.8643 7.8643 9.4971 9.4971 10.6022 10.6022 10.6419 10.6419 12.2665 12.2665 18.8632 18.8632 19.7308 19.7308 20.8673 20.8673 24.4270 24.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0692 0.2203 ( 992 PWs) bands (ev): -5.4303 -5.4303 -2.4997 -2.4997 6.1740 6.1740 8.2093 8.2093 9.7054 9.7054 10.1080 10.1080 10.1335 10.1335 11.5798 11.5798 19.1173 19.1173 20.1455 20.1455 20.9089 20.9089 23.7755 23.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0692 0.3305 ( 989 PWs) bands (ev): -4.6545 -4.6545 -3.6424 -3.6424 7.5516 7.5516 8.7501 8.7501 8.8805 8.8805 9.4217 9.4217 10.3623 10.3623 10.9207 10.9207 19.5741 19.5741 20.0941 20.0941 21.4447 21.4447 22.4506 22.4506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0752 0.1102 ( 994 PWs) bands (ev): -5.5400 -5.5400 -1.4528 -1.4528 4.9823 4.9823 7.3903 7.3903 8.8256 8.8256 9.4667 9.4667 11.3097 11.3097 11.9270 11.9270 18.8531 18.8531 20.4132 20.4132 22.2808 22.2808 23.0687 23.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0752 0.2203 ( 994 PWs) bands (ev): -5.0714 -5.0714 -2.3366 -2.3366 5.3979 5.3979 8.0445 8.0445 8.6174 8.6174 9.3463 9.3463 10.8987 10.8987 11.7897 11.7897 18.7743 18.7743 20.2681 20.2681 22.7455 22.7455 23.0000 23.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0752 0.3305 ( 989 PWs) bands (ev): -4.3269 -4.3269 -3.3732 -3.3732 6.1113 6.1113 7.0598 7.0598 9.7447 9.7447 9.7667 9.7667 10.4228 10.4228 11.0594 11.0594 19.0490 19.0490 19.6675 19.6675 23.2189 23.2189 23.5983 23.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1820 0.1102 ( 994 PWs) bands (ev): -5.2149 -5.2149 -1.5025 -1.5025 5.0151 5.0151 7.1832 7.1832 8.0108 8.0108 9.3262 9.3262 11.0455 11.0455 11.7466 11.7466 19.0974 19.0974 21.0359 21.0359 22.5010 22.5010 22.9065 22.9065 occupation numbers 1.0000 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18.8642 18.8642 19.7637 19.7637 23.9694 23.9694 25.1005 25.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.4332 0.2203 ( 991 PWs) bands (ev): -2.9377 -2.9377 -2.1739 -2.1739 5.0837 5.0837 5.0975 5.0975 6.0767 6.0767 8.5429 8.5429 10.7262 10.7262 11.1283 11.1283 20.0444 20.0444 20.0984 20.0984 23.5793 23.5793 24.4714 24.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.4332 0.3305 ( 992 PWs) bands (ev): -2.5816 -2.5816 -2.2931 -2.2931 4.6201 4.6201 4.7878 4.7878 6.3423 6.3423 7.3352 7.3352 11.6631 11.6631 11.7945 11.7945 20.4725 20.4725 20.5999 20.5999 23.5346 23.5346 23.8053 23.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.5401 0.1102 ( 994 PWs) bands (ev): -2.8249 -2.8249 -2.2993 -2.2993 4.5708 4.5708 6.3411 6.3411 6.9967 6.9967 9.1098 9.1098 9.5414 9.5414 9.9742 9.9742 18.5568 18.5568 19.2966 19.2966 22.9739 22.9739 25.1370 25.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.5401 0.2203 ( 987 PWs) bands (ev): -2.6041 -2.6041 -2.2142 -2.2142 4.8344 4.8344 5.4239 5.4239 5.8862 5.8862 8.3627 8.3627 10.3817 10.3817 11.1334 11.1334 19.4869 19.4869 19.9545 19.9545 22.7369 22.7369 24.9197 24.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.5401 0.3305 ( 994 PWs) bands (ev): -2.3509 -2.3509 -2.2027 -2.2027 4.6661 4.6661 4.8488 4.8488 6.1231 6.1231 7.1314 7.1314 11.3063 11.3063 11.6229 11.6229 19.9824 19.9824 20.2346 20.2346 23.5194 23.5194 24.3767 24.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4214 0.1102 ( 996 PWs) bands (ev): -3.3844 -3.3844 -1.7306 -1.7306 4.9024 4.9024 5.7847 5.7847 7.6864 7.6864 8.4539 8.4539 9.6977 9.6977 10.5480 10.5480 18.3901 18.3901 19.1082 19.1082 21.9605 21.9605 24.6662 24.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4214 0.2203 ( 996 PWs) bands (ev): -3.0621 -3.0621 -1.8587 -1.8587 5.0102 5.0102 5.1989 5.1989 6.7534 6.7534 8.6513 8.6513 9.5658 9.5658 11.2665 11.2665 18.7473 18.7473 19.7829 19.7829 22.4253 22.4253 25.2084 25.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4214 0.3305 ( 996 PWs) bands (ev): -2.6102 -2.6102 -2.1625 -2.1625 4.8087 4.8087 5.0963 5.0963 6.6775 6.6775 7.5255 7.5255 10.6011 10.6011 11.2616 11.2616 19.2360 19.2360 19.7525 19.7525 23.9004 23.9004 25.1495 25.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3146 0.1102 ( 996 PWs) bands (ev): -4.0308 -4.0308 -1.3400 -1.3400 5.4897 5.4897 5.7866 5.7866 7.2998 7.2998 8.6983 8.6983 10.0853 10.0853 10.9298 10.9298 18.1346 18.1346 19.6618 19.6618 21.5474 21.5474 23.5859 23.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3146 0.2203 ( 997 PWs) bands (ev): -3.6395 -3.6395 -1.7425 -1.7425 5.1271 5.1271 5.9748 5.9748 7.2768 7.2768 8.9918 8.9918 9.1935 9.1935 11.1408 11.1408 18.2230 18.2230 19.7597 19.7597 22.7251 22.7251 25.0304 25.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3146 0.3305 ( 1002 PWs) bands (ev): -3.0481 -3.0481 -2.3627 -2.3627 5.2522 5.2522 5.7412 5.7412 7.3686 7.3686 8.1676 8.1676 9.9396 9.9396 10.7560 10.7560 18.7327 18.7327 19.4626 19.4626 24.3260 24.3260 25.4894 25.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2077 0.1102 ( 1005 PWs) bands (ev): -4.5739 -4.5739 -1.2197 -1.2197 5.5528 5.5528 6.5900 6.5900 6.9924 6.9924 8.9877 8.9877 10.4052 10.4052 11.2080 11.2080 18.3020 18.3020 20.2907 20.2907 21.9472 21.9472 22.8822 22.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000 0.2077 0.2203 ( 998 PWs) bands (ev): -4.1457 -4.1457 -1.8404 -1.8404 5.4983 5.4983 7.0116 7.0116 7.0897 7.0897 9.1032 9.1032 9.5568 9.5568 11.0918 11.0918 18.2116 18.2116 20.0081 20.0081 23.1165 23.1165 24.1266 24.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2077 0.3305 ( 991 PWs) bands (ev): -3.4799 -3.4799 -2.6625 -2.6625 5.8600 5.8600 6.4999 6.4999 7.6906 7.6906 8.5759 8.5759 9.8122 9.8122 10.5905 10.5905 18.6392 18.6392 19.4452 19.4452 24.3470 24.3470 25.1247 25.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000 0.1009 0.1102 ( 994 PWs) bands (ev): -4.9238 -4.9238 -1.2831 -1.2831 5.3610 5.3610 6.7344 6.7344 7.7211 7.7211 9.2385 9.2385 10.4614 10.4614 11.4772 11.4772 18.8318 18.8318 20.9359 20.9359 21.6062 21.6062 23.4510 23.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1009 0.2203 ( 986 PWs) bands (ev): -4.4790 -4.4790 -2.0016 -2.0016 5.4714 5.4714 7.0462 7.0462 7.9340 7.9340 9.2631 9.2631 9.7910 9.7910 11.3856 11.3856 18.6215 18.6215 20.3855 20.3855 22.3221 22.3221 24.1778 24.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1009 0.3305 ( 988 PWs) bands (ev): -3.7811 -3.7811 -2.9084 -2.9084 5.9542 5.9542 6.6599 6.6599 8.2166 8.2166 8.9393 8.9393 10.1208 10.1208 10.9147 10.9147 18.8264 18.8264 19.5363 19.5363 23.4732 23.4732 24.4637 24.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.0059 0.1102 ( 990 PWs) bands (ev): -5.0352 -5.0352 -1.4165 -1.4165 5.0205 5.0205 6.9631 6.9631 8.2468 8.2468 9.0145 9.0145 10.9786 10.9786 11.4622 11.4622 19.0029 19.0029 20.9303 20.9303 21.7958 21.7958 23.1618 23.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.0059 0.2203 ( 989 PWs) bands (ev): -4.5884 -4.5884 -2.1151 -2.1151 4.9677 4.9677 7.1831 7.1831 8.3367 8.3367 9.2739 9.2739 10.4964 10.4964 11.5627 11.5627 18.7296 18.7296 20.3451 20.3451 22.1563 22.1563 23.8686 23.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3000-0.0059 0.3305 ( 987 PWs) bands (ev): -3.8879 -3.8879 -3.0146 -3.0146 5.4187 5.4187 6.2385 6.2385 9.0994 9.0994 9.8171 9.8171 10.2175 10.2175 11.1170 11.1170 18.7905 18.7905 19.3908 19.3908 23.3656 23.3656 24.4637 24.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1503 0.1102 ( 992 PWs) bands (ev): -4.1228 -4.1228 -1.9402 -1.9402 4.6573 4.6573 6.8901 6.8901 7.6636 7.6636 8.5491 8.5491 10.3694 10.3694 11.4891 11.4891 18.4293 18.4293 20.5583 20.5583 23.3750 23.3750 24.5247 24.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1503 0.2203 ( 993 PWs) bands (ev): -3.7471 -3.7471 -2.1571 -2.1571 3.9637 3.9637 5.6466 5.6466 8.8056 8.8056 9.1149 9.1149 10.7909 10.7909 11.3896 11.3896 18.4819 18.4819 19.5003 19.5003 24.0241 24.0241 24.6508 24.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1503 0.3305 ( 980 PWs) bands (ev): -3.1966 -3.1966 -2.6063 -2.6063 3.9367 3.9367 4.5576 4.5576 9.4072 9.4072 10.0389 10.0389 10.4893 10.4893 11.3197 11.3197 18.6013 18.6013 18.9689 18.9689 24.6362 24.6362 24.8551 24.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2572 0.1102 ( 993 PWs) bands (ev): -3.7619 -3.7619 -2.1272 -2.1272 4.7299 4.7299 6.7034 6.7034 7.3251 7.3251 8.6822 8.6822 10.1091 10.1091 11.1605 11.1605 18.7289 18.7289 20.2256 20.2256 23.6687 23.6687 24.6051 24.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2572 0.2203 ( 992 PWs) bands (ev): -3.4244 -3.4244 -2.2162 -2.2162 4.0161 4.0161 5.4229 5.4229 7.7521 7.7521 9.8718 9.8718 10.1844 10.1844 11.4414 11.4414 18.8545 18.8545 19.7432 19.7432 24.3449 24.3449 24.8833 24.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2572 0.3305 ( 978 PWs) bands (ev): -2.9526 -2.9526 -2.4968 -2.4968 3.8628 3.8628 4.3784 4.3784 8.4375 8.4375 9.2871 9.2871 11.0429 11.0429 11.6701 11.6701 19.0980 19.0980 19.3770 19.3770 24.3680 24.3680 24.7000 24.7000 occupation numbers 1.0000 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=-0.4000-0.3640 0.3305 ( 987 PWs) bands (ev): -2.6371 -2.6371 -2.3453 -2.3453 4.1313 4.1313 4.5097 4.5097 7.1582 7.1582 8.0925 8.0925 11.4589 11.4589 11.7582 11.7582 19.8184 19.8184 20.0778 20.0778 23.7432 23.7432 24.4523 24.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.4708 0.1102 ( 994 PWs) bands (ev): -2.8249 -2.8249 -2.2993 -2.2993 4.5708 4.5708 6.3411 6.3411 6.9967 6.9967 9.1098 9.1098 9.5414 9.5414 9.9742 9.9742 18.5568 18.5568 19.2966 19.2966 22.9739 22.9739 25.1371 25.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.4708 0.2203 ( 987 PWs) bands (ev): -2.6041 -2.6041 -2.2142 -2.2142 4.8344 4.8344 5.4239 5.4239 5.8862 5.8862 8.3627 8.3627 10.3817 10.3817 11.1334 11.1334 19.4869 19.4869 19.9544 19.9544 22.7369 22.7369 24.9197 24.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.4708 0.3305 ( 994 PWs) bands (ev): -2.3509 -2.3509 -2.2027 -2.2027 4.6661 4.6661 4.8488 4.8488 6.1231 6.1231 7.1314 7.1314 11.3063 11.3063 11.6229 11.6229 19.9824 19.9824 20.2346 20.2346 23.5194 23.5194 24.3767 24.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5776 0.1102 ( 988 PWs) bands (ev): -2.8140 -2.8140 -2.0383 -2.0383 4.4896 4.4896 6.0920 6.0920 7.4117 7.4117 8.5364 8.5364 9.4455 9.4455 10.3544 10.3544 18.3840 18.3840 18.4228 18.4228 21.8158 21.8158 24.5776 24.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5776 0.2203 ( 996 PWs) bands (ev): -2.5745 -2.5745 -2.0010 -2.0010 4.7948 4.7948 5.4878 5.4878 6.0990 6.0990 8.2698 8.2698 9.6515 9.6515 11.2130 11.2130 19.0911 19.0911 19.1700 19.1700 22.3638 22.3638 25.3567 25.3567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5776 0.3305 ( 999 PWs) bands (ev): -2.2792 -2.2792 -2.0622 -2.0622 4.8070 4.8070 5.1799 5.1799 5.9798 5.9798 7.0198 7.0198 10.6267 10.6267 11.2573 11.2573 19.6015 19.6015 19.6627 19.6627 24.0125 24.0125 24.7725 24.7725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3838 0.1102 ( 991 PWs) bands (ev): -3.1791 -3.1791 -1.6446 -1.6446 4.7355 4.7355 5.9361 5.9361 7.5081 7.5081 8.1102 8.1102 9.8655 9.8655 10.5982 10.5982 17.7439 17.7439 18.6143 18.6143 21.2459 21.2459 23.3156 23.3156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3838 0.2203 ( 1003 PWs) bands (ev): -2.8717 -2.8717 -1.7536 -1.7536 4.6144 4.6144 5.8957 5.8957 6.5188 6.5188 8.8315 8.8315 8.8593 8.8593 11.0248 11.0248 18.3006 18.3006 18.9355 18.9355 22.6495 22.6495 25.1789 25.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3838 0.3305 ( 1010 PWs) bands (ev): -2.4445 -2.4445 -2.0281 -2.0281 4.6989 4.6989 5.2566 5.2566 6.7757 6.7757 7.7180 7.7180 9.7944 9.7944 10.6365 10.6365 18.9826 18.9826 19.3352 19.3352 24.6199 24.6199 25.2513 25.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2770 0.1102 ( 994 PWs) bands (ev): -3.6361 -3.6361 -1.3862 -1.3862 5.0584 5.0584 6.1641 6.1641 6.9405 6.9405 8.4089 8.4089 10.2307 10.2307 10.6834 10.6834 17.6435 17.6435 19.0332 19.0332 21.4052 21.4052 22.7274 22.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2770 0.2203 ( 1000 PWs) bands (ev): -3.2752 -3.2752 -1.6679 -1.6679 4.7750 4.7750 6.4385 6.4385 6.6027 6.6027 8.5972 8.5972 9.2982 9.2982 10.8504 10.8504 17.9530 17.9530 19.1633 19.1633 23.0441 23.0441 24.7510 24.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2770 0.3305 ( 1015 PWs) bands (ev): -2.7430 -2.7430 -2.1556 -2.1556 4.9298 4.9298 5.5496 5.5496 7.3123 7.3123 8.2464 8.2464 9.4243 9.4243 10.3025 10.3025 18.6650 18.6650 19.2926 19.2926 24.9894 24.9894 25.2887 25.2887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1702 0.1102 ( 996 PWs) bands (ev): -4.0308 -4.0308 -1.3400 -1.3400 5.4897 5.4897 5.7866 5.7866 7.2998 7.2998 8.6983 8.6983 10.0853 10.0853 10.9298 10.9298 18.1346 18.1346 19.6618 19.6618 21.5474 21.5474 23.5859 23.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1702 0.2203 ( 997 PWs) bands (ev): -3.6395 -3.6395 -1.7425 -1.7425 5.1271 5.1271 5.9748 5.9748 7.2768 7.2768 8.9918 8.9918 9.1935 9.1935 11.1408 11.1408 18.2230 18.2230 19.7597 19.7597 22.7251 22.7251 25.0304 25.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1702 0.3305 ( 1002 PWs) bands (ev): -3.0481 -3.0481 -2.3627 -2.3627 5.2522 5.2522 5.7412 5.7412 7.3686 7.3686 8.1676 8.1676 9.9396 9.9396 10.7560 10.7560 18.7327 18.7327 19.4626 19.4626 24.3260 24.3260 25.4894 25.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0633 0.1102 ( 995 PWs) bands (ev): -4.2672 -4.2672 -1.4768 -1.4768 5.1630 5.1630 6.1782 6.1782 7.7332 7.7332 8.7117 8.7117 10.3172 10.3172 10.9677 10.9677 18.8776 18.8776 20.2694 20.2694 21.9497 21.9497 23.3262 23.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.0633 0.2203 ( 988 PWs) bands (ev): -3.8650 -3.8650 -1.8951 -1.8951 4.7684 4.7684 6.1127 6.1127 7.6469 7.6469 9.3704 9.3704 9.5666 9.5666 11.3991 11.3991 18.7776 18.7776 20.1915 20.1915 22.4377 22.4377 24.0084 24.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0633 0.3305 ( 989 PWs) bands (ev): -3.2545 -3.2545 -2.5424 -2.5424 4.9198 4.9198 5.5091 5.5091 7.9130 7.9130 8.6712 8.6712 10.4848 10.4848 11.2406 11.2406 18.9218 18.9218 19.4984 19.4984 23.8473 23.8473 24.9620 24.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0435 0.1102 ( 995 PWs) bands (ev): -4.3001 -4.3001 -1.7053 -1.7053 4.7815 4.7815 6.7756 6.7756 7.7336 7.7336 8.5870 8.5870 10.6829 10.6829 11.0937 11.0937 18.8322 18.8322 20.6745 20.6745 22.2063 22.2063 23.8454 23.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0435 0.2203 ( 990 PWs) bands (ev): -3.9033 -3.9033 -2.0466 -2.0466 4.2323 4.2323 6.0158 6.0158 8.2281 8.2281 9.3778 9.3778 10.4579 10.4579 11.3808 11.3808 18.7388 18.7388 19.8673 19.8673 22.9988 22.9988 23.9578 23.9578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0435 0.3305 ( 988 PWs) bands (ev): -3.3070 -3.3070 -2.6288 -2.6288 4.3298 4.3298 4.9965 4.9965 8.8782 8.8782 9.6336 9.6336 10.5726 10.5726 11.3367 11.3367 18.7387 18.7387 19.1432 19.1432 24.2617 24.2617 25.0724 25.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0811 0.1102 ( 994 PWs) bands (ev): -3.6209 -3.6209 -2.1944 -2.1944 4.7004 4.7004 6.5970 6.5970 7.4523 7.4523 8.6274 8.6274 10.1036 10.1036 11.0987 11.0987 18.6915 18.6915 20.2241 20.2241 23.2995 23.2995 24.3771 24.3771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0811 0.2203 ( 986 PWs) bands (ev): -3.2990 -3.2990 -2.2379 -2.2379 3.9659 3.9659 5.2913 5.2913 7.9238 7.9238 9.7104 9.7104 10.3991 10.3991 11.2288 11.2288 18.8318 18.8318 19.5478 19.5478 23.9969 23.9969 24.3551 24.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0811 0.3305 ( 984 PWs) bands (ev): -2.8588 -2.8588 -2.4557 -2.4557 3.7737 3.7737 4.2591 4.2591 8.5918 8.5918 9.4077 9.4077 10.9356 10.9356 11.5095 11.5095 18.9472 18.9472 19.0988 19.0988 24.3042 24.3042 25.0528 25.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0257 0.1102 ( 993 PWs) bands (ev): -3.5473 -3.5473 -1.9519 -1.9519 4.8479 4.8479 6.1638 6.1638 7.4853 7.4853 8.6410 8.6410 10.2657 10.2657 10.3451 10.3451 18.9738 18.9738 19.7149 19.7149 23.0319 23.0319 23.7707 23.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0257 0.2203 ( 988 PWs) bands (ev): -3.2205 -3.2205 -2.0487 -2.0487 4.3753 4.3753 5.5147 5.5147 6.9866 6.9866 9.3180 9.3180 9.9913 9.9913 11.2822 11.2822 19.1379 19.1379 20.0562 20.0562 22.9537 22.9537 24.3421 24.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0257 0.3305 ( 987 PWs) bands (ev): -2.7656 -2.7656 -2.3259 -2.3259 4.2500 4.2500 4.6998 4.6998 7.4389 7.4389 8.3076 8.3076 11.0586 11.0586 11.5593 11.5593 19.3293 19.3293 19.7071 19.7071 23.8190 23.8190 25.0934 25.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1326 0.1102 ( 996 PWs) bands (ev): -3.3844 -3.3844 -1.7306 -1.7306 4.9024 4.9024 5.7847 5.7847 7.6864 7.6864 8.4539 8.4539 9.6977 9.6977 10.5480 10.5480 18.3901 18.3901 19.1082 19.1082 21.9605 21.9605 24.6662 24.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1326 0.2203 ( 996 PWs) bands (ev): -3.0621 -3.0621 -1.8587 -1.8587 5.0102 5.0102 5.1989 5.1989 6.7534 6.7534 8.6513 8.6513 9.5658 9.5658 11.2665 11.2665 18.7473 18.7473 19.7829 19.7829 22.4253 22.4253 25.2084 25.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1326 0.3305 ( 996 PWs) bands (ev): -2.6102 -2.6102 -2.1625 -2.1625 4.8087 4.8087 5.0963 5.0963 6.6775 6.6775 7.5255 7.5255 10.6011 10.6011 11.2616 11.2616 19.2360 19.2360 19.7525 19.7525 23.9004 23.9004 25.1495 25.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2394 0.1102 ( 991 PWs) bands (ev): -3.1791 -3.1791 -1.6446 -1.6446 4.7355 4.7355 5.9361 5.9361 7.5081 7.5081 8.1102 8.1102 9.8655 9.8655 10.5982 10.5982 17.7439 17.7439 18.6143 18.6143 21.2459 21.2459 23.3156 23.3156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2394 0.2203 ( 1003 PWs) bands (ev): -2.8717 -2.8717 -1.7536 -1.7536 4.6144 4.6144 5.8957 5.8957 6.5188 6.5188 8.8315 8.8315 8.8593 8.8593 11.0248 11.0248 18.3006 18.3006 18.9355 18.9355 22.6495 22.6495 25.1789 25.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2394 0.3305 ( 1010 PWs) bands (ev): -2.4445 -2.4445 -2.0281 -2.0281 4.6989 4.6989 5.2566 5.2566 6.7757 6.7757 7.7180 7.7180 9.7944 9.7944 10.6365 10.6365 18.9826 18.9826 19.3352 19.3352 24.6199 24.6199 25.2513 25.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5893 ev ! total energy = -51.19471802 Ry Harris-Foulkes estimate = -51.19471802 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 5.96512866 Ry hartree contribution = 9.99487363 Ry xc contribution = -17.96046892 Ry ewald contribution = -49.19425139 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlN.save init_run : 6.67s CPU 18.39s WALL ( 1 calls) electrons : 147.81s CPU 152.17s WALL ( 1 calls) Called by init_run: wfcinit : 4.85s CPU 7.23s WALL ( 1 calls) potinit : 0.27s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 129.58s CPU 131.57s WALL ( 10 calls) sum_band : 17.54s CPU 18.06s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.80s WALL ( 11 calls) v_h : 0.03s CPU 0.05s WALL ( 11 calls) v_xc : 0.17s CPU 0.45s WALL ( 11 calls) newd : 0.46s CPU 0.58s WALL ( 11 calls) mix_rho : 0.16s CPU 1.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.41s WALL ( 7392 calls) cegterg : 125.20s CPU 126.18s WALL ( 3520 calls) Called by sum_band: sum_band:bec : 0.57s CPU 1.47s WALL ( 3520 calls) addusdens : 0.06s CPU 0.09s WALL ( 10 calls) Called by *egterg: h_psi : 71.63s CPU 75.86s WALL ( 13076 calls) s_psi : 2.53s CPU 4.02s WALL ( 13076 calls) g_psi : 0.09s CPU 0.12s WALL ( 9204 calls) cdiaghg : 28.38s CPU 29.10s WALL ( 12724 calls) cegterg:over : 9.39s CPU 7.59s WALL ( 9204 calls) cegterg:upda : 0.60s CPU 0.88s WALL ( 9204 calls) cegterg:last : 0.17s CPU 0.45s WALL ( 3520 calls) Called by h_psi: h_psi:vloc : 59.64s CPU 64.43s WALL ( 13076 calls) h_psi:vnl : 11.95s CPU 11.31s WALL ( 13076 calls) add_vuspsi : 0.94s CPU 2.93s WALL ( 13076 calls) General routines calbec : 14.90s CPU 10.93s WALL ( 16596 calls) fft : 0.52s CPU 1.63s WALL ( 325 calls) ffts : 0.02s CPU 0.05s WALL ( 84 calls) fftw : 68.94s CPU 74.23s WALL ( 1052376 calls) interpolate : 0.12s CPU 0.16s WALL ( 84 calls) Parallel routines fft_scatter : 52.33s CPU 55.85s WALL ( 1052785 calls) PWSCF : 2m50.57s CPU 3m34.60s WALL This run was terminated on: 5:11:43 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=