Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 2:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 49 16 2361 843 157 Max 98 50 17 2364 863 159 Sum 3527 1787 587 85067 30711 5683 bravais-lattice index = 14 lattice parameter (alat) = 17.1376 a.u. unit-cell volume = 625.3793 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.137612 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.926438 celldm(5)= 0.926438 celldm(6)= 0.926438 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.926438 0.376446 0.000000 ) a(3) = ( 0.926438 0.181036 0.330057 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.461010 -1.457042 ) b(2) = ( 0.000000 2.656421 -1.457042 ) b(3) = ( 0.000000 0.000000 3.029776 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.3787220), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.7574440), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 1.1361660), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.5148880), wk = 0.0019531 k( 6) = ( 0.0000000 0.3320526 -0.1821302), wk = 0.0039062 k( 7) = ( 0.0000000 0.3320526 0.1965918), wk = 0.0039062 k( 8) = ( 0.0000000 0.3320526 0.5753138), wk = 0.0039062 k( 9) = ( 0.0000000 0.3320526 0.9540358), wk = 0.0039062 k( 10) = ( 0.0000000 0.3320526 -1.6970182), wk = 0.0039062 k( 11) = ( 0.0000000 0.3320526 -1.3182962), wk = 0.0039062 k( 12) = ( 0.0000000 0.3320526 -0.9395742), wk = 0.0039062 k( 13) = ( 0.0000000 0.3320526 -0.5608522), wk = 0.0039062 k( 14) = ( 0.0000000 0.6641053 -0.3642604), wk = 0.0039062 k( 15) = ( 0.0000000 0.6641053 0.0144616), wk = 0.0039062 k( 16) = ( 0.0000000 0.6641053 0.3931836), wk = 0.0039062 k( 17) = ( 0.0000000 0.6641053 0.7719056), wk = 0.0039062 k( 18) = ( 0.0000000 0.6641053 -1.8791484), wk = 0.0039062 k( 19) = ( 0.0000000 0.6641053 -1.5004264), wk = 0.0039062 k( 20) = ( 0.0000000 0.6641053 -1.1217044), wk = 0.0039062 k( 21) = ( 0.0000000 0.6641053 -0.7429824), wk = 0.0039062 k( 22) = ( 0.0000000 0.9961579 -0.5463906), wk = 0.0039062 k( 23) = ( 0.0000000 0.9961579 -0.1676686), wk = 0.0039062 k( 24) = ( 0.0000000 0.9961579 0.2110534), wk = 0.0039062 k( 25) = ( 0.0000000 0.9961579 0.5897754), wk = 0.0039062 k( 26) = ( 0.0000000 0.9961579 -2.0612786), wk = 0.0039062 k( 27) = ( 0.0000000 0.9961579 -1.6825566), wk = 0.0039062 k( 28) = ( 0.0000000 0.9961579 -1.3038346), wk = 0.0039062 k( 29) = ( 0.0000000 0.9961579 -0.9251126), wk = 0.0039062 k( 30) = ( 0.0000000 -1.3282105 0.7285208), wk = 0.0019531 k( 31) = ( 0.0000000 -1.3282105 1.1072428), wk = 0.0039062 k( 32) = ( 0.0000000 -1.3282105 1.4859648), wk = 0.0039062 k( 33) = ( 0.0000000 -1.3282105 1.8646868), wk = 0.0039062 k( 34) = ( 0.0000000 -1.3282105 -0.7863672), wk = 0.0019531 k( 35) = ( 0.1250000 -0.3076263 -0.1821302), wk = 0.0039062 k( 36) = ( 0.1250000 -0.3076263 0.1965918), wk = 0.0039062 k( 37) = ( 0.1250000 -0.3076263 0.5753138), wk = 0.0039062 k( 38) = ( 0.1250000 -0.3076263 0.9540358), wk = 0.0039062 k( 39) = ( 0.1250000 -0.3076263 -1.6970182), wk = 0.0039062 k( 40) = ( 0.1250000 -0.3076263 -1.3182962), wk = 0.0039062 k( 41) = ( 0.1250000 -0.3076263 -0.9395742), wk = 0.0039062 k( 42) = ( 0.1250000 -0.3076263 -0.5608522), wk = 0.0039062 k( 43) = ( 0.1250000 0.0244263 -0.3642604), wk = 0.0039062 k( 44) = ( 0.1250000 0.0244263 0.0144616), wk = 0.0039062 k( 45) = ( 0.1250000 0.0244263 0.3931836), wk = 0.0039062 k( 46) = ( 0.1250000 0.0244263 0.7719056), wk = 0.0039062 k( 47) = ( 0.1250000 0.0244263 -1.8791484), wk = 0.0039062 k( 48) = ( 0.1250000 0.0244263 -1.5004264), wk = 0.0039062 k( 49) = ( 0.1250000 0.0244263 -1.1217044), wk = 0.0039062 k( 50) = ( 0.1250000 0.0244263 -0.7429824), wk = 0.0039062 k( 51) = ( 0.1250000 0.3564789 -0.5463906), wk = 0.0039062 k( 52) = ( 0.1250000 0.3564789 -0.1676686), wk = 0.0039062 k( 53) = ( 0.1250000 0.3564789 0.2110534), wk = 0.0039062 k( 54) = ( 0.1250000 0.3564789 0.5897754), wk = 0.0039062 k( 55) = ( 0.1250000 0.3564789 -2.0612786), wk = 0.0039062 k( 56) = ( 0.1250000 0.3564789 -1.6825566), wk = 0.0039062 k( 57) = ( 0.1250000 0.3564789 -1.3038346), wk = 0.0039062 k( 58) = ( 0.1250000 0.3564789 -0.9251126), wk = 0.0039062 k( 59) = ( 0.1250000 0.6885316 -0.7285208), wk = 0.0039062 k( 60) = ( 0.1250000 0.6885316 -0.3497988), wk = 0.0039062 k( 61) = ( 0.1250000 0.6885316 0.0289232), wk = 0.0039062 k( 62) = ( 0.1250000 0.6885316 0.4076452), wk = 0.0039062 k( 63) = ( 0.1250000 0.6885316 -2.2434088), wk = 0.0039062 k( 64) = ( 0.1250000 0.6885316 -1.8646868), wk = 0.0039062 k( 65) = ( 0.1250000 0.6885316 -1.4859648), wk = 0.0039062 k( 66) = ( 0.1250000 0.6885316 -1.1072428), wk = 0.0039062 k( 67) = ( 0.1250000 -1.6358368 0.5463906), wk = 0.0039062 k( 68) = ( 0.1250000 -1.6358368 0.9251126), wk = 0.0039062 k( 69) = ( 0.1250000 -1.6358368 1.3038346), wk = 0.0039062 k( 70) = ( 0.1250000 -1.6358368 1.6825566), wk = 0.0039062 k( 71) = ( 0.1250000 -1.6358368 -0.9684974), wk = 0.0039062 k( 72) = ( 0.1250000 -1.6358368 -0.5897754), wk = 0.0039062 k( 73) = ( 0.1250000 -1.6358368 -0.2110534), wk = 0.0039062 k( 74) = ( 0.1250000 -1.6358368 0.1676686), wk = 0.0039062 k( 75) = ( 0.1250000 -1.3037842 0.3642604), wk = 0.0039062 k( 76) = ( 0.1250000 -1.3037842 0.7429824), wk = 0.0039062 k( 77) = ( 0.1250000 -1.3037842 1.1217044), wk = 0.0039062 k( 78) = ( 0.1250000 -1.3037842 1.5004264), wk = 0.0039062 k( 79) = ( 0.1250000 -1.3037842 -1.1506276), wk = 0.0039062 k( 80) = ( 0.1250000 -1.3037842 -0.7719056), wk = 0.0039062 k( 81) = ( 0.1250000 -1.3037842 -0.3931836), wk = 0.0039062 k( 82) = ( 0.1250000 -1.3037842 -0.0144616), wk = 0.0039062 k( 83) = ( 0.1250000 -0.9717316 0.1821302), wk = 0.0039062 k( 84) = ( 0.1250000 -0.9717316 0.5608522), wk = 0.0039062 k( 85) = ( 0.1250000 -0.9717316 0.9395742), wk = 0.0039062 k( 86) = ( 0.1250000 -0.9717316 1.3182962), wk = 0.0039062 k( 87) = ( 0.1250000 -0.9717316 -1.3327578), wk = 0.0039062 k( 88) = ( 0.1250000 -0.9717316 -0.9540358), wk = 0.0039062 k( 89) = ( 0.1250000 -0.9717316 -0.5753138), wk = 0.0039062 k( 90) = ( 0.1250000 -0.9717316 -0.1965918), wk = 0.0039062 k( 91) = ( 0.1250000 -0.6396789 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.6396789 0.3787220), wk = 0.0039062 k( 93) = ( 0.1250000 -0.6396789 0.7574440), wk = 0.0039062 k( 94) = ( 0.1250000 -0.6396789 1.1361660), wk = 0.0039062 k( 95) = ( 0.1250000 -0.6396789 -1.5148880), wk = 0.0039062 k( 96) = ( 0.1250000 -0.6396789 -1.1361660), wk = 0.0039062 k( 97) = ( 0.1250000 -0.6396789 -0.7574440), wk = 0.0039062 k( 98) = ( 0.1250000 -0.6396789 -0.3787220), wk = 0.0039062 k( 99) = ( 0.2500000 -0.6152526 -0.3642604), wk = 0.0039062 k( 100) = ( 0.2500000 -0.6152526 0.0144616), wk = 0.0039062 k( 101) = ( 0.2500000 -0.6152526 0.3931836), wk = 0.0039062 k( 102) = ( 0.2500000 -0.6152526 0.7719056), wk = 0.0039062 k( 103) = ( 0.2500000 -0.6152526 -1.8791484), wk = 0.0039062 k( 104) = ( 0.2500000 -0.6152526 -1.5004264), wk = 0.0039062 k( 105) = ( 0.2500000 -0.6152526 -1.1217044), wk = 0.0039062 k( 106) = ( 0.2500000 -0.6152526 -0.7429824), wk = 0.0039062 k( 107) = ( 0.2500000 -0.2832000 -0.5463906), wk = 0.0039062 k( 108) = ( 0.2500000 -0.2832000 -0.1676686), wk = 0.0039062 k( 109) = ( 0.2500000 -0.2832000 0.2110534), wk = 0.0039062 k( 110) = ( 0.2500000 -0.2832000 0.5897754), wk = 0.0039062 k( 111) = ( 0.2500000 -0.2832000 -2.0612786), wk = 0.0039062 k( 112) = ( 0.2500000 -0.2832000 -1.6825566), wk = 0.0039062 k( 113) = ( 0.2500000 -0.2832000 -1.3038346), wk = 0.0039062 k( 114) = ( 0.2500000 -0.2832000 -0.9251126), wk = 0.0039062 k( 115) = ( 0.2500000 0.0488526 -0.7285208), wk = 0.0039062 k( 116) = ( 0.2500000 0.0488526 -0.3497988), wk = 0.0039062 k( 117) = ( 0.2500000 0.0488526 0.0289232), wk = 0.0039062 k( 118) = ( 0.2500000 0.0488526 0.4076452), wk = 0.0039062 k( 119) = ( 0.2500000 0.0488526 -2.2434088), wk = 0.0039062 k( 120) = ( 0.2500000 0.0488526 -1.8646868), wk = 0.0039062 k( 121) = ( 0.2500000 0.0488526 -1.4859648), wk = 0.0039062 k( 122) = ( 0.2500000 0.0488526 -1.1072428), wk = 0.0039062 k( 123) = ( 0.2500000 0.3809053 -0.9106510), wk = 0.0039062 k( 124) = ( 0.2500000 0.3809053 -0.5319290), wk = 0.0039062 k( 125) = ( 0.2500000 0.3809053 -0.1532070), wk = 0.0039062 k( 126) = ( 0.2500000 0.3809053 0.2255150), wk = 0.0039062 k( 127) = ( 0.2500000 0.3809053 -2.4255390), wk = 0.0039062 k( 128) = ( 0.2500000 0.3809053 -2.0468170), wk = 0.0039062 k( 129) = ( 0.2500000 0.3809053 -1.6680950), wk = 0.0039062 k( 130) = ( 0.2500000 0.3809053 -1.2893730), wk = 0.0039062 k( 131) = ( 0.2500000 -1.9434631 0.3642604), wk = 0.0039062 k( 132) = ( 0.2500000 -1.9434631 0.7429824), wk = 0.0039062 k( 133) = ( 0.2500000 -1.9434631 1.1217044), wk = 0.0039062 k( 134) = ( 0.2500000 -1.9434631 1.5004264), wk = 0.0039062 k( 135) = ( 0.2500000 -1.9434631 -1.1506276), wk = 0.0039062 k( 136) = ( 0.2500000 -1.9434631 -0.7719056), wk = 0.0039062 k( 137) = ( 0.2500000 -1.9434631 -0.3931836), wk = 0.0039062 k( 138) = ( 0.2500000 -1.9434631 -0.0144616), wk = 0.0039062 k( 139) = ( 0.2500000 -1.6114105 0.1821302), wk = 0.0039062 k( 140) = ( 0.2500000 -1.6114105 0.5608522), wk = 0.0039062 k( 141) = ( 0.2500000 -1.6114105 0.9395742), wk = 0.0039062 k( 142) = ( 0.2500000 -1.6114105 1.3182962), wk = 0.0039062 k( 143) = ( 0.2500000 -1.6114105 -1.3327578), wk = 0.0039062 k( 144) = ( 0.2500000 -1.6114105 -0.9540358), wk = 0.0039062 k( 145) = ( 0.2500000 -1.6114105 -0.5753138), wk = 0.0039062 k( 146) = ( 0.2500000 -1.6114105 -0.1965918), wk = 0.0039062 k( 147) = ( 0.2500000 -1.2793579 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -1.2793579 0.3787220), wk = 0.0039062 k( 149) = ( 0.2500000 -1.2793579 0.7574440), wk = 0.0039062 k( 150) = ( 0.2500000 -1.2793579 1.1361660), wk = 0.0039062 k( 151) = ( 0.2500000 -1.2793579 -1.5148880), wk = 0.0039062 k( 152) = ( 0.2500000 -1.2793579 -1.1361660), wk = 0.0039062 k( 153) = ( 0.2500000 -1.2793579 -0.7574440), wk = 0.0039062 k( 154) = ( 0.2500000 -1.2793579 -0.3787220), wk = 0.0039062 k( 155) = ( 0.2500000 -0.9473052 -0.1821302), wk = 0.0039062 k( 156) = ( 0.2500000 -0.9473052 0.1965918), wk = 0.0039062 k( 157) = ( 0.2500000 -0.9473052 0.5753138), wk = 0.0039062 k( 158) = ( 0.2500000 -0.9473052 0.9540358), wk = 0.0039062 k( 159) = ( 0.2500000 -0.9473052 -1.6970182), wk = 0.0039062 k( 160) = ( 0.2500000 -0.9473052 -1.3182962), wk = 0.0039062 k( 161) = ( 0.2500000 -0.9473052 -0.9395742), wk = 0.0039062 k( 162) = ( 0.2500000 -0.9473052 -0.5608522), wk = 0.0039062 k( 163) = ( 0.3750000 -0.9228789 -0.5463906), wk = 0.0039062 k( 164) = ( 0.3750000 -0.9228789 -0.1676686), wk = 0.0039062 k( 165) = ( 0.3750000 -0.9228789 0.2110534), wk = 0.0039062 k( 166) = ( 0.3750000 -0.9228789 0.5897754), wk = 0.0039062 k( 167) = ( 0.3750000 -0.9228789 -2.0612786), wk = 0.0039062 k( 168) = ( 0.3750000 -0.9228789 -1.6825566), wk = 0.0039062 k( 169) = ( 0.3750000 -0.9228789 -1.3038346), wk = 0.0039062 k( 170) = ( 0.3750000 -0.9228789 -0.9251126), wk = 0.0039062 k( 171) = ( 0.3750000 -0.5908263 -0.7285208), wk = 0.0039062 k( 172) = ( 0.3750000 -0.5908263 -0.3497988), wk = 0.0039062 k( 173) = ( 0.3750000 -0.5908263 0.0289232), wk = 0.0039062 k( 174) = ( 0.3750000 -0.5908263 0.4076452), wk = 0.0039062 k( 175) = ( 0.3750000 -0.5908263 -2.2434088), wk = 0.0039062 k( 176) = ( 0.3750000 -0.5908263 -1.8646868), wk = 0.0039062 k( 177) = ( 0.3750000 -0.5908263 -1.4859648), wk = 0.0039062 k( 178) = ( 0.3750000 -0.5908263 -1.1072428), wk = 0.0039062 k( 179) = ( 0.3750000 -0.2587737 -0.9106510), wk = 0.0039062 k( 180) = ( 0.3750000 -0.2587737 -0.5319290), wk = 0.0039062 k( 181) = ( 0.3750000 -0.2587737 -0.1532070), wk = 0.0039062 k( 182) = ( 0.3750000 -0.2587737 0.2255150), wk = 0.0039062 k( 183) = ( 0.3750000 -0.2587737 -2.4255390), wk = 0.0039062 k( 184) = ( 0.3750000 -0.2587737 -2.0468170), wk = 0.0039062 k( 185) = ( 0.3750000 -0.2587737 -1.6680950), wk = 0.0039062 k( 186) = ( 0.3750000 -0.2587737 -1.2893730), wk = 0.0039062 k( 187) = ( 0.3750000 0.0732789 -1.0927812), wk = 0.0039062 k( 188) = ( 0.3750000 0.0732789 -0.7140592), wk = 0.0039062 k( 189) = ( 0.3750000 0.0732789 -0.3353372), wk = 0.0039062 k( 190) = ( 0.3750000 0.0732789 0.0433848), wk = 0.0039062 k( 191) = ( 0.3750000 0.0732789 -2.6076692), wk = 0.0039062 k( 192) = ( 0.3750000 0.0732789 -2.2289472), wk = 0.0039062 k( 193) = ( 0.3750000 0.0732789 -1.8502252), wk = 0.0039062 k( 194) = ( 0.3750000 0.0732789 -1.4715032), wk = 0.0039062 k( 195) = ( 0.3750000 -2.2510894 0.1821302), wk = 0.0039062 k( 196) = ( 0.3750000 -2.2510894 0.5608522), wk = 0.0039062 k( 197) = ( 0.3750000 -2.2510894 0.9395742), wk = 0.0039062 k( 198) = ( 0.3750000 -2.2510894 1.3182962), wk = 0.0039062 k( 199) = ( 0.3750000 -2.2510894 -1.3327578), wk = 0.0039062 k( 200) = ( 0.3750000 -2.2510894 -0.9540358), wk = 0.0039062 k( 201) = ( 0.3750000 -2.2510894 -0.5753138), wk = 0.0039062 k( 202) = ( 0.3750000 -2.2510894 -0.1965918), wk = 0.0039062 k( 203) = ( 0.3750000 -1.9190368 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.9190368 0.3787220), wk = 0.0039062 k( 205) = ( 0.3750000 -1.9190368 0.7574440), wk = 0.0039062 k( 206) = ( 0.3750000 -1.9190368 1.1361660), wk = 0.0039062 k( 207) = ( 0.3750000 -1.9190368 -1.5148880), wk = 0.0039062 k( 208) = ( 0.3750000 -1.9190368 -1.1361660), wk = 0.0039062 k( 209) = ( 0.3750000 -1.9190368 -0.7574440), wk = 0.0039062 k( 210) = ( 0.3750000 -1.9190368 -0.3787220), wk = 0.0039062 k( 211) = ( 0.3750000 -1.5869842 -0.1821302), wk = 0.0039062 k( 212) = ( 0.3750000 -1.5869842 0.1965918), wk = 0.0039062 k( 213) = ( 0.3750000 -1.5869842 0.5753138), wk = 0.0039062 k( 214) = ( 0.3750000 -1.5869842 0.9540358), wk = 0.0039062 k( 215) = ( 0.3750000 -1.5869842 -1.6970182), wk = 0.0039062 k( 216) = ( 0.3750000 -1.5869842 -1.3182962), wk = 0.0039062 k( 217) = ( 0.3750000 -1.5869842 -0.9395742), wk = 0.0039062 k( 218) = ( 0.3750000 -1.5869842 -0.5608522), wk = 0.0039062 k( 219) = ( 0.3750000 -1.2549316 -0.3642604), wk = 0.0039062 k( 220) = ( 0.3750000 -1.2549316 0.0144616), wk = 0.0039062 k( 221) = ( 0.3750000 -1.2549316 0.3931836), wk = 0.0039062 k( 222) = ( 0.3750000 -1.2549316 0.7719056), wk = 0.0039062 k( 223) = ( 0.3750000 -1.2549316 -1.8791484), wk = 0.0039062 k( 224) = ( 0.3750000 -1.2549316 -1.5004264), wk = 0.0039062 k( 225) = ( 0.3750000 -1.2549316 -1.1217044), wk = 0.0039062 k( 226) = ( 0.3750000 -1.2549316 -0.7429824), wk = 0.0039062 k( 227) = ( -0.5000000 1.2305052 0.7285208), wk = 0.0019531 k( 228) = ( -0.5000000 1.2305052 1.1072428), wk = 0.0039062 k( 229) = ( -0.5000000 1.2305052 1.4859648), wk = 0.0039062 k( 230) = ( -0.5000000 1.2305052 1.8646868), wk = 0.0039062 k( 231) = ( -0.5000000 1.2305052 -0.7863672), wk = 0.0019531 k( 232) = ( -0.5000000 1.5625579 0.5463906), wk = 0.0039062 k( 233) = ( -0.5000000 1.5625579 0.9251126), wk = 0.0039062 k( 234) = ( -0.5000000 1.5625579 1.3038346), wk = 0.0039062 k( 235) = ( -0.5000000 1.5625579 1.6825566), wk = 0.0039062 k( 236) = ( -0.5000000 1.5625579 -0.9684974), wk = 0.0039062 k( 237) = ( -0.5000000 1.5625579 -0.5897754), wk = 0.0039062 k( 238) = ( -0.5000000 1.5625579 -0.2110534), wk = 0.0039062 k( 239) = ( -0.5000000 1.5625579 0.1676686), wk = 0.0039062 k( 240) = ( -0.5000000 1.8946105 0.3642604), wk = 0.0039062 k( 241) = ( -0.5000000 1.8946105 0.7429824), wk = 0.0039062 k( 242) = ( -0.5000000 1.8946105 1.1217044), wk = 0.0039062 k( 243) = ( -0.5000000 1.8946105 1.5004264), wk = 0.0039062 k( 244) = ( -0.5000000 1.8946105 -1.1506276), wk = 0.0039062 k( 245) = ( -0.5000000 1.8946105 -0.7719056), wk = 0.0039062 k( 246) = ( -0.5000000 1.8946105 -0.3931836), wk = 0.0039062 k( 247) = ( -0.5000000 1.8946105 -0.0144616), wk = 0.0039062 k( 248) = ( -0.5000000 2.2266631 0.1821302), wk = 0.0039062 k( 249) = ( -0.5000000 2.2266631 0.5608522), wk = 0.0039062 k( 250) = ( -0.5000000 2.2266631 0.9395742), wk = 0.0039062 k( 251) = ( -0.5000000 2.2266631 1.3182962), wk = 0.0039062 k( 252) = ( -0.5000000 2.2266631 -1.3327578), wk = 0.0039062 k( 253) = ( -0.5000000 2.2266631 -0.9540358), wk = 0.0039062 k( 254) = ( -0.5000000 2.2266631 -0.5753138), wk = 0.0039062 k( 255) = ( -0.5000000 2.2266631 -0.1965918), wk = 0.0039062 k( 256) = ( -0.5000000 -0.0977053 1.4570416), wk = 0.0019531 k( 257) = ( -0.5000000 -0.0977053 1.8357636), wk = 0.0039062 k( 258) = ( -0.5000000 -0.0977053 2.2144856), wk = 0.0039062 k( 259) = ( -0.5000000 -0.0977053 2.5932076), wk = 0.0039062 k( 260) = ( -0.5000000 -0.0977053 -0.0578464), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 85067 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 30711 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 220, 46) NL pseudopotentials 0.23 Mb ( 110, 140) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.02 Mb ( 2364) G-vector shells 0.01 Mb ( 1950) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 220, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.20 Mb ( 140, 2, 46) Arrays for rho mixing 7.03 Mb ( 57600, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 37.99484, renormalised to 38.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 32.6 secs per-process dynamical memory: 100.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 201.9 secs total energy = -267.79196245 Ry Harris-Foulkes estimate = -268.02068587 Ry estimated scf accuracy < 0.32829674 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 308.0 secs total energy = -267.79844622 Ry Harris-Foulkes estimate = -268.01989275 Ry estimated scf accuracy < 0.43895461 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-04, avg # of iterations = 3.3 total cpu time spent up to now is 400.0 secs total energy = -267.90235528 Ry Harris-Foulkes estimate = -267.92409644 Ry estimated scf accuracy < 0.05019934 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.6 total cpu time spent up to now is 489.9 secs total energy = -267.91637868 Ry Harris-Foulkes estimate = -267.91702639 Ry estimated scf accuracy < 0.00159467 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 6.0 total cpu time spent up to now is 615.7 secs total energy = -267.91700214 Ry Harris-Foulkes estimate = -267.91708676 Ry estimated scf accuracy < 0.00018600 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 4.1 total cpu time spent up to now is 711.5 secs total energy = -267.91705579 Ry Harris-Foulkes estimate = -267.91706248 Ry estimated scf accuracy < 0.00001904 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 3.5 total cpu time spent up to now is 804.4 secs total energy = -267.91705898 Ry Harris-Foulkes estimate = -267.91706104 Ry estimated scf accuracy < 0.00000441 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.7 total cpu time spent up to now is 891.3 secs total energy = -267.91705961 Ry Harris-Foulkes estimate = -267.91705979 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-10, avg # of iterations = 4.5 total cpu time spent up to now is 1007.3 secs total energy = -267.91705987 Ry Harris-Foulkes estimate = -267.91705990 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 1.8 total cpu time spent up to now is 1080.9 secs total energy = -267.91705987 Ry Harris-Foulkes estimate = -267.91705988 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 4.1 total cpu time spent up to now is 1195.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3883 PWs) bands (ev): -41.8606 -41.8606 -41.8232 -41.8232 -20.8576 -20.8576 -20.7303 -20.7303 -20.3749 -20.3749 -20.2437 -20.2437 -20.2287 -20.2287 -20.1871 -20.1871 -9.0001 -9.0001 -8.7898 -8.7898 0.2218 0.2218 1.7969 1.7969 3.2437 3.2437 4.0457 4.0457 4.1242 4.1242 4.1392 4.1392 4.2251 4.2251 4.9781 4.9781 9.0243 9.0243 9.0351 9.0351 9.1538 9.1538 9.4205 9.4205 9.4213 9.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3787 ( 3864 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9220 -8.9220 -8.7273 -8.7273 0.4348 0.4348 1.9361 1.9361 2.9580 2.9580 3.6474 3.6474 4.0062 4.0062 4.0668 4.0668 4.1406 4.1406 4.8055 4.8055 8.5250 8.5250 9.0409 9.0409 9.2138 9.2138 9.5818 9.5818 9.6029 9.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7574 ( 3859 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7270 -8.7270 -8.5731 -8.5731 0.9616 0.9616 2.1537 2.1537 2.4144 2.4144 3.0308 3.0308 3.7791 3.7791 3.8388 3.8388 3.9494 3.9494 4.2439 4.2439 7.7583 7.7583 9.0620 9.0620 9.2111 9.2111 9.9667 9.9668 10.0347 10.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1362 ( 3861 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8272 -20.8272 -20.4016 -20.4016 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5163 -8.5163 -8.4184 -8.4184 1.2764 1.2764 1.8878 1.8878 2.3150 2.3150 3.0618 3.0618 3.4894 3.4894 3.6212 3.6212 3.6575 3.6575 3.7870 3.7870 7.1867 7.1867 8.7659 8.7659 9.4450 9.4450 10.5652 10.5657 10.5829 10.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.5149 ( 3826 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4017 -20.4017 -20.3791 -20.3791 -20.2962 -20.2962 -20.2460 -20.2460 -8.4175 -8.4175 -8.3603 -8.3603 1.2251 1.2251 1.6586 1.6586 2.7994 2.7994 2.8941 2.8941 3.2405 3.2405 3.5552 3.5552 3.5839 3.5839 3.7221 3.7221 6.9592 6.9592 8.6234 8.6234 9.5392 9.5392 10.9035 10.9035 10.9702 10.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5860 0.5860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3321-0.1821 ( 3864 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9220 -8.9220 -8.7273 -8.7273 0.4348 0.4348 1.9361 1.9361 2.9580 2.9580 3.6474 3.6474 4.0062 4.0062 4.0668 4.0668 4.1406 4.1406 4.8055 4.8055 8.5250 8.5250 9.0409 9.0409 9.2138 9.2138 9.5818 9.5818 9.6029 9.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3321 0.1966 ( 3857 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9210 -8.9210 -8.7284 -8.7284 0.4433 0.4433 1.9070 1.9070 2.9807 2.9807 3.6396 3.6396 4.0180 4.0180 4.0745 4.0745 4.1487 4.1487 4.7818 4.7818 8.5208 8.5208 9.0394 9.0394 9.2241 9.2241 9.5715 9.5715 9.6165 9.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3321 0.5753 ( 3861 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7840 -8.7840 -8.6202 -8.6202 0.8243 0.8243 2.0849 2.0849 2.6002 2.6002 3.1754 3.1754 3.8075 3.8075 3.8842 3.8842 4.0042 4.0042 4.4066 4.4066 7.9514 7.9514 9.2038 9.2038 9.3169 9.3169 9.5756 9.5756 9.7174 9.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321 0.9540 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5812 -8.5812 -8.4633 -8.4633 1.2896 1.2896 2.1261 2.1261 2.2618 2.2618 3.0376 3.0376 3.4550 3.4550 3.5568 3.5568 3.7522 3.7522 3.8375 3.8375 7.4079 7.4079 9.1600 9.1600 9.4378 9.4378 9.9115 9.9115 9.9853 9.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321-1.6970 ( 3835 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4219 -8.4219 -8.3579 -8.3579 1.3630 1.3630 1.8027 1.8027 2.6590 2.6590 3.0521 3.0521 3.2553 3.2553 3.3269 3.3269 3.4258 3.4258 3.5952 3.5952 7.0678 7.0678 8.9484 8.9484 9.5364 9.5364 10.4939 10.4939 10.5733 10.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321-1.3183 ( 3837 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4212 -8.4212 -8.3586 -8.3586 1.3724 1.3724 1.8012 1.8012 2.6247 2.6247 3.0418 3.0418 3.2386 3.2386 3.3336 3.3336 3.4987 3.4987 3.5758 3.5758 7.0614 7.0614 8.9506 8.9506 9.5249 9.5249 10.5192 10.5192 10.5437 10.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321-0.9396 ( 3857 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5810 -8.5810 -8.4634 -8.4634 1.3115 1.3115 2.0853 2.0853 2.2485 2.2485 3.0329 3.0329 3.4970 3.4970 3.6125 3.6125 3.7167 3.7167 3.8204 3.8204 7.3961 7.3961 9.1672 9.1672 9.4246 9.4246 9.9026 9.9026 10.0058 10.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321-0.5609 ( 3867 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7854 -8.7854 -8.6187 -8.6187 0.8123 0.8123 2.1458 2.1458 2.5470 2.5470 3.1770 3.1770 3.8069 3.8069 3.9032 3.9032 3.9763 3.9763 4.4194 4.4194 7.9459 7.9459 9.2195 9.2195 9.2995 9.2995 9.5909 9.5909 9.7090 9.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6641-0.3643 ( 3859 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7270 -8.7270 -8.5731 -8.5731 0.9616 0.9616 2.1537 2.1537 2.4144 2.4144 3.0308 3.0308 3.7791 3.7791 3.8388 3.8388 3.9494 3.9494 4.2439 4.2439 7.7583 7.7583 9.0620 9.0620 9.2111 9.2111 9.9667 9.9668 10.0348 10.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6641 0.0145 ( 3861 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7840 -8.7840 -8.6202 -8.6202 0.8243 0.8243 2.0849 2.0849 2.6002 2.6002 3.1754 3.1754 3.8075 3.8075 3.8842 3.8842 4.0042 4.0042 4.4066 4.4066 7.9514 7.9514 9.2038 9.2038 9.3169 9.3169 9.5756 9.5756 9.7174 9.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6641 0.3932 ( 3866 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2245 -20.2245 -8.7236 -8.7236 -8.5767 -8.5767 0.9950 0.9950 2.0851 2.0851 2.4167 2.4167 2.9986 2.9986 3.8340 3.8340 3.9086 3.9086 3.9782 3.9782 4.1604 4.1604 7.7491 7.7491 9.0883 9.0883 9.2188 9.2188 9.8583 9.8583 10.0477 10.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6641 0.7719 ( 3855 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5789 -8.5789 -8.4657 -8.4657 1.3209 1.3209 2.0669 2.0669 2.2960 2.2960 2.9406 2.9406 3.5098 3.5098 3.5837 3.5837 3.7834 3.7834 3.8205 3.8205 7.4144 7.4144 9.1810 9.1810 9.4010 9.4010 9.8377 9.8377 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6641-1.8791 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4243 -8.4243 -8.3574 -8.3574 1.5689 1.5689 1.9586 1.9586 2.6365 2.6365 2.9153 2.9153 3.0632 3.0632 3.2183 3.2183 3.3973 3.3973 3.5389 3.5389 7.1891 7.1891 9.5527 9.5527 9.5895 9.5895 9.8130 9.8130 10.2379 10.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6641-1.5004 ( 3825 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3487 -8.3487 -8.3220 -8.3220 1.7109 1.7109 1.9797 1.9797 2.6116 2.6116 2.7366 2.7366 3.0065 3.0065 3.0749 3.0749 3.3688 3.3688 3.4326 3.4326 7.0952 7.0952 9.5360 9.5360 9.6605 9.6605 10.2514 10.2515 10.5376 10.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6641-1.1217 ( 3845 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4246 -8.4246 -8.3572 -8.3572 1.5747 1.5747 1.9721 1.9721 2.5333 2.5333 2.9851 2.9851 3.0261 3.0261 3.3094 3.3094 3.4425 3.4425 3.4649 3.4649 7.1716 7.1716 9.5451 9.5451 9.5958 9.5958 9.8309 9.8309 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6641-0.7430 ( 3857 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5810 -8.5810 -8.4634 -8.4634 1.3115 1.3115 2.0853 2.0853 2.2485 2.2485 3.0329 3.0329 3.4970 3.4970 3.6125 3.6125 3.7167 3.7167 3.8204 3.8204 7.3961 7.3961 9.1672 9.1672 9.4246 9.4246 9.9026 9.9026 10.0058 10.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962-0.5464 ( 3861 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8272 -20.8272 -20.4016 -20.4016 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5163 -8.5163 -8.4184 -8.4184 1.2764 1.2764 1.8878 1.8878 2.3150 2.3150 3.0618 3.0618 3.4894 3.4894 3.6212 3.6212 3.6575 3.6575 3.7870 3.7870 7.1867 7.1867 8.7659 8.7659 9.4450 9.4450 10.5653 10.5662 10.5830 10.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962-0.1677 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5812 -8.5812 -8.4633 -8.4633 1.2896 1.2896 2.1261 2.1261 2.2618 2.2618 3.0376 3.0376 3.4550 3.4550 3.5568 3.5568 3.7522 3.7522 3.8375 3.8375 7.4079 7.4079 9.1600 9.1600 9.4378 9.4378 9.9115 9.9115 9.9853 9.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962 0.2111 ( 3855 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5789 -8.5789 -8.4657 -8.4657 1.3209 1.3209 2.0669 2.0669 2.2960 2.2960 2.9406 2.9406 3.5098 3.5098 3.5837 3.5837 3.7834 3.7834 3.8205 3.8205 7.4144 7.4144 9.1810 9.1810 9.4010 9.4010 9.8377 9.8377 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962 0.5898 ( 3852 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5137 -8.5137 -8.4211 -8.4211 1.3195 1.3195 1.7905 1.7905 2.4571 2.4571 2.8853 2.8853 3.4779 3.4779 3.6436 3.6436 3.7155 3.7155 3.8024 3.8024 7.2255 7.2255 8.7871 8.7871 9.4325 9.4325 10.4609 10.4610 10.5763 10.5765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962-2.0613 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4214 -8.4214 -8.3584 -8.3584 1.4196 1.4196 1.7026 1.7026 2.8055 2.8055 2.9942 2.9942 3.1485 3.1485 3.3568 3.3568 3.4951 3.4951 3.5430 3.5430 7.1190 7.1190 8.9547 8.9547 9.5295 9.5295 10.4713 10.4713 10.6305 10.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962-1.6826 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3481 -8.3481 -8.3226 -8.3226 1.7641 1.7641 1.9250 1.9250 2.5137 2.5137 2.7823 2.7823 3.1083 3.1083 3.1521 3.1521 3.2990 3.2990 3.3687 3.3687 7.1163 7.1163 9.5052 9.5052 9.6751 9.6751 10.3340 10.3340 10.5439 10.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962-1.3038 ( 3825 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3487 -8.3487 -8.3220 -8.3220 1.7109 1.7109 1.9797 1.9797 2.6116 2.6116 2.7366 2.7366 3.0065 3.0065 3.0749 3.0749 3.3688 3.3688 3.4326 3.4326 7.0952 7.0952 9.5360 9.5360 9.6605 9.6605 10.2514 10.2514 10.5375 10.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962-0.9251 ( 3837 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4212 -8.4212 -8.3586 -8.3586 1.3724 1.3724 1.8012 1.8012 2.6247 2.6247 3.0418 3.0418 3.2386 3.2386 3.3336 3.3336 3.4987 3.4987 3.5758 3.5758 7.0614 7.0614 8.9506 8.9506 9.5249 9.5249 10.5192 10.5192 10.5437 10.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3282 0.7285 ( 3826 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4017 -20.4017 -20.3791 -20.3791 -20.2962 -20.2962 -20.2460 -20.2460 -8.4175 -8.4175 -8.3603 -8.3603 1.2251 1.2251 1.6586 1.6586 2.7994 2.7994 2.8941 2.8941 3.2405 3.2405 3.5552 3.5552 3.5839 3.5839 3.7221 3.7221 6.9592 6.9592 8.6234 8.6234 9.5392 9.5392 10.9035 10.9035 10.9702 10.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5860 0.5860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3282 1.1072 ( 3835 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4219 -8.4219 -8.3579 -8.3579 1.3630 1.3630 1.8027 1.8027 2.6590 2.6590 3.0521 3.0521 3.2553 3.2553 3.3269 3.3269 3.4258 3.4258 3.5952 3.5952 7.0678 7.0678 8.9484 8.9484 9.5364 9.5364 10.4939 10.4939 10.5733 10.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3282 1.4860 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4243 -8.4243 -8.3574 -8.3574 1.5689 1.5689 1.9586 1.9586 2.6365 2.6365 2.9153 2.9153 3.0632 3.0632 3.2183 3.2183 3.3973 3.3973 3.5389 3.5389 7.1891 7.1891 9.5527 9.5527 9.5895 9.5895 9.8130 9.8130 10.2379 10.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3282 1.8647 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4214 -8.4214 -8.3584 -8.3584 1.4196 1.4196 1.7026 1.7026 2.8055 2.8055 2.9942 2.9942 3.1485 3.1485 3.3568 3.3568 3.4951 3.4951 3.5430 3.5430 7.1190 7.1190 8.9547 8.9547 9.5295 9.5295 10.4713 10.4713 10.6305 10.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3282-0.7864 ( 3838 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3791 -20.3791 -20.2963 -20.2963 -20.2460 -20.2460 -8.4201 -8.4201 -8.3577 -8.3577 1.2832 1.2832 1.5389 1.5389 2.9263 2.9263 3.0678 3.0678 3.2068 3.2068 3.3163 3.3163 3.5650 3.5650 3.7384 3.7384 7.0469 7.0469 8.6546 8.6546 9.4992 9.4992 10.9001 10.9002 10.9703 10.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1248 0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3076-0.1821 ( 3864 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9220 -8.9220 -8.7273 -8.7273 0.4348 0.4348 1.9361 1.9361 2.9580 2.9580 3.6474 3.6474 4.0062 4.0062 4.0668 4.0668 4.1406 4.1406 4.8055 4.8055 8.5250 8.5250 9.0409 9.0409 9.2138 9.2138 9.5818 9.5819 9.6029 9.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3076 0.1966 ( 3857 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9210 -8.9210 -8.7284 -8.7284 0.4433 0.4433 1.9070 1.9070 2.9807 2.9807 3.6396 3.6396 4.0180 4.0180 4.0745 4.0745 4.1487 4.1487 4.7818 4.7818 8.5208 8.5208 9.0394 9.0394 9.2241 9.2241 9.5715 9.5715 9.6165 9.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3076 0.5753 ( 3861 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7840 -8.7840 -8.6202 -8.6202 0.8243 0.8243 2.0849 2.0849 2.6002 2.6002 3.1754 3.1754 3.8075 3.8075 3.8842 3.8842 4.0042 4.0042 4.4066 4.4066 7.9514 7.9514 9.2038 9.2038 9.3169 9.3169 9.5756 9.5756 9.7174 9.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3076 0.9540 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5812 -8.5812 -8.4633 -8.4633 1.2896 1.2896 2.1261 2.1261 2.2618 2.2618 3.0376 3.0376 3.4550 3.4550 3.5568 3.5568 3.7522 3.7522 3.8375 3.8375 7.4079 7.4079 9.1600 9.1600 9.4378 9.4378 9.9115 9.9115 9.9853 9.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3076-1.6970 ( 3835 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4219 -8.4219 -8.3579 -8.3579 1.3630 1.3630 1.8027 1.8027 2.6590 2.6590 3.0521 3.0521 3.2553 3.2553 3.3269 3.3269 3.4258 3.4258 3.5952 3.5952 7.0678 7.0678 8.9484 8.9484 9.5364 9.5364 10.4939 10.4939 10.5733 10.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3076-1.3183 ( 3837 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4212 -8.4212 -8.3586 -8.3586 1.3724 1.3724 1.8012 1.8012 2.6247 2.6247 3.0418 3.0418 3.2386 3.2386 3.3336 3.3336 3.4987 3.4987 3.5758 3.5758 7.0614 7.0614 8.9506 8.9506 9.5249 9.5249 10.5192 10.5192 10.5437 10.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3076-0.9396 ( 3857 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5810 -8.5810 -8.4634 -8.4634 1.3115 1.3115 2.0853 2.0853 2.2485 2.2485 3.0329 3.0329 3.4970 3.4970 3.6125 3.6125 3.7167 3.7167 3.8204 3.8204 7.3961 7.3961 9.1672 9.1672 9.4246 9.4246 9.9026 9.9026 10.0058 10.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3076-0.5609 ( 3867 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7854 -8.7854 -8.6187 -8.6187 0.8123 0.8123 2.1458 2.1458 2.5470 2.5470 3.1770 3.1770 3.8069 3.8069 3.9032 3.9032 3.9763 3.9763 4.4194 4.4194 7.9459 7.9459 9.2195 9.2195 9.2995 9.2995 9.5909 9.5909 9.7090 9.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0244-0.3643 ( 3857 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9210 -8.9210 -8.7284 -8.7284 0.4433 0.4433 1.9070 1.9070 2.9807 2.9807 3.6396 3.6396 4.0180 4.0180 4.0745 4.0745 4.1487 4.1487 4.7818 4.7818 8.5208 8.5208 9.0394 9.0394 9.2241 9.2241 9.5715 9.5715 9.6165 9.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0244 0.0145 ( 3863 PWs) bands (ev): -41.8606 -41.8606 -41.8232 -41.8232 -20.8576 -20.8576 -20.7302 -20.7302 -20.3749 -20.3749 -20.2436 -20.2436 -20.2287 -20.2287 -20.1871 -20.1871 -8.9972 -8.9972 -8.7929 -8.7929 0.2454 0.2454 1.7180 1.7180 3.3451 3.3451 4.0492 4.0492 4.1276 4.1276 4.1356 4.1356 4.2214 4.2214 4.9233 4.9233 9.0244 9.0244 9.0353 9.0353 9.1673 9.1673 9.4256 9.4256 9.4264 9.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0244 0.3932 ( 3870 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9185 -8.9185 -8.7311 -8.7311 0.4663 0.4663 1.8206 1.8206 3.0833 3.0833 3.6505 3.6505 3.9990 3.9990 4.0641 4.0641 4.1417 4.1417 4.7657 4.7657 8.5312 8.5312 9.0457 9.0457 9.2239 9.2239 9.5564 9.5565 9.5913 9.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0244 0.7719 ( 3851 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7256 -8.7256 -8.5746 -8.5746 0.9667 0.9667 2.1012 2.1012 2.4785 2.4785 3.0353 3.0353 3.7444 3.7444 3.8263 3.8263 3.9579 3.9579 4.2566 4.2566 7.7764 7.7764 9.0622 9.0622 9.2089 9.2089 9.9062 9.9062 10.0197 10.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0244-1.8791 ( 3849 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5172 -8.5172 -8.4175 -8.4175 1.2540 1.2540 1.8867 1.8867 2.3863 2.3863 3.0838 3.0838 3.3876 3.3876 3.6336 3.6336 3.6559 3.6559 3.7939 3.7939 7.2093 7.2093 8.7695 8.7695 9.4365 9.4365 10.5191 10.5192 10.5741 10.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0244-1.5004 ( 3841 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3791 -20.3791 -20.2963 -20.2963 -20.2460 -20.2460 -8.4179 -8.4179 -8.3599 -8.3599 1.2317 1.2317 1.6421 1.6421 2.8272 2.8272 2.8991 2.8991 3.2382 3.2382 3.5292 3.5292 3.5815 3.5815 3.7241 3.7241 6.9721 6.9721 8.6279 8.6279 9.5331 9.5331 10.9029 10.9029 10.9702 10.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5043 0.5043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0244-1.1217 ( 3850 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4016 -20.4016 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5149 -8.5149 -8.4198 -8.4198 1.3060 1.3060 1.8556 1.8556 2.3045 2.3045 3.0112 3.0112 3.5387 3.5387 3.6409 3.6409 3.6617 3.6617 3.7868 3.7868 7.1820 7.1820 8.7695 8.7695 9.4474 9.4474 10.5371 10.5371 10.5876 10.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0244-0.7430 ( 3867 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7262 -8.7262 -8.5740 -8.5740 0.9728 0.9728 2.1520 2.1520 2.3845 2.3845 3.0150 3.0150 3.8236 3.8236 3.8709 3.8709 3.9471 3.9471 4.2094 4.2094 7.7471 7.7471 9.0724 9.0724 9.2152 9.2152 9.9225 9.9226 10.0465 10.0466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3565-0.5464 ( 3861 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7840 -8.7840 -8.6202 -8.6202 0.8243 0.8243 2.0849 2.0849 2.6002 2.6002 3.1754 3.1754 3.8075 3.8075 3.8842 3.8842 4.0042 4.0042 4.4066 4.4066 7.9514 7.9514 9.2038 9.2038 9.3169 9.3169 9.5756 9.5756 9.7174 9.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3565-0.1677 ( 3870 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9185 -8.9185 -8.7311 -8.7311 0.4663 0.4663 1.8206 1.8206 3.0833 3.0833 3.6505 3.6505 3.9990 3.9990 4.0641 4.0641 4.1417 4.1417 4.7657 4.7657 8.5312 8.5312 9.0457 9.0457 9.2239 9.2239 9.5564 9.5564 9.5913 9.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3565 0.2111 ( 3855 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3800 -20.3800 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9160 -8.9160 -8.7339 -8.7339 0.4889 0.4889 1.7587 1.7587 3.1277 3.1277 3.6296 3.6296 4.0288 4.0288 4.0764 4.0764 4.1784 4.1784 4.6982 4.6982 8.5213 8.5213 9.0419 9.0419 9.2501 9.2501 9.5318 9.5318 9.6249 9.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3565 0.5898 ( 3870 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7806 -8.7806 -8.6238 -8.6238 0.8554 0.8554 1.9690 1.9690 2.6955 2.6955 3.1716 3.1716 3.8078 3.8078 3.8597 3.8597 4.0547 4.0547 4.3721 4.3721 7.9651 7.9651 9.1767 9.1767 9.3481 9.3481 9.5410 9.5410 9.7346 9.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3565-2.0613 ( 3858 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5805 -8.5805 -8.4640 -8.4640 1.2730 1.2730 2.1476 2.1476 2.3101 2.3101 2.9924 2.9924 3.4183 3.4183 3.5271 3.5271 3.7832 3.7832 3.8555 3.8555 7.4272 7.4272 9.1581 9.1581 9.4419 9.4419 9.8695 9.8695 10.0400 10.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3565-1.6826 ( 3836 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4224 -8.4224 -8.3573 -8.3573 1.3670 1.3670 1.7782 1.7782 2.7283 2.7283 3.0682 3.0682 3.2380 3.2380 3.3093 3.3093 3.3823 3.3823 3.5974 3.5974 7.0891 7.0891 8.9481 8.9481 9.5455 9.5455 10.4777 10.4778 10.6035 10.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3565-1.3038 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4207 -8.4207 -8.3591 -8.3591 1.3916 1.3916 1.7711 1.7711 2.6438 2.6438 3.0284 3.0284 3.2015 3.2015 3.3813 3.3813 3.5003 3.5003 3.5674 3.5674 7.0739 7.0739 8.9534 8.9534 9.5176 9.5176 10.5074 10.5074 10.5646 10.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3565-0.9251 ( 3860 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5801 -8.5801 -8.4644 -8.4644 1.3252 1.3252 2.0592 2.0592 2.2627 2.2627 2.9945 2.9945 3.5135 3.5135 3.6301 3.6301 3.7297 3.7297 3.8120 3.8120 7.3988 7.3988 9.1763 9.1763 9.4089 9.4089 9.8648 9.8648 10.0732 10.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6885-0.7285 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5812 -8.5812 -8.4633 -8.4633 1.2896 1.2896 2.1261 2.1261 2.2618 2.2618 3.0376 3.0376 3.4550 3.4550 3.5568 3.5568 3.7522 3.7522 3.8375 3.8375 7.4079 7.4079 9.1600 9.1600 9.4378 9.4378 9.9115 9.9115 9.9853 9.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6885-0.3498 ( 3851 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7256 -8.7256 -8.5746 -8.5746 0.9667 0.9667 2.1012 2.1012 2.4785 2.4785 3.0353 3.0353 3.7444 3.7444 3.8263 3.8263 3.9579 3.9579 4.2566 4.2566 7.7764 7.7764 9.0622 9.0622 9.2089 9.2089 9.9062 9.9062 10.0197 10.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6885 0.0289 ( 3870 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7806 -8.7806 -8.6238 -8.6238 0.8554 0.8554 1.9690 1.9690 2.6955 2.6955 3.1716 3.1716 3.8078 3.8078 3.8597 3.8597 4.0547 4.0547 4.3721 4.3721 7.9651 7.9651 9.1767 9.1767 9.3481 9.3481 9.5410 9.5410 9.7346 9.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6885 0.4076 ( 3862 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7208 -8.7208 -8.5797 -8.5797 1.0159 1.0159 2.0159 2.0159 2.4668 2.4668 2.9903 2.9903 3.8270 3.8270 3.9223 3.9223 3.9980 3.9980 4.1382 4.1382 7.7630 7.7630 9.1014 9.1014 9.2199 9.2199 9.7989 9.7989 10.0370 10.0370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6885-2.2434 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5782 -8.5782 -8.4664 -8.4664 1.3021 1.3021 2.0972 2.0972 2.3419 2.3419 2.8903 2.8903 3.4895 3.4895 3.5380 3.5380 3.8046 3.8046 3.8489 3.8489 7.4339 7.4339 9.1777 9.1777 9.4066 9.4066 9.8237 9.8237 10.1588 10.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6885-1.8647 ( 3822 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8393 -20.8393 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4242 -8.4242 -8.3576 -8.3576 1.5647 1.5647 1.9512 1.9512 2.7338 2.7338 2.8979 2.8979 3.0333 3.0333 3.1330 3.1330 3.4339 3.4339 3.5415 3.5415 7.2014 7.2014 9.5583 9.5583 9.5812 9.5812 9.8133 9.8133 10.3119 10.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6885-1.4860 ( 3830 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3573 -20.3573 -20.3237 -20.3237 -20.2749 -20.2749 -8.3485 -8.3485 -8.3222 -8.3222 1.7294 1.7294 1.9609 1.9609 2.5631 2.5631 2.7593 2.7593 3.0407 3.0407 3.1172 3.1172 3.3301 3.3301 3.4174 3.4174 7.1040 7.1040 9.5216 9.5216 9.6679 9.6679 10.2871 10.2871 10.5370 10.5370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6885-1.1072 ( 3844 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4245 -8.4245 -8.3573 -8.3573 1.5730 1.5730 1.9678 1.9678 2.5614 2.5614 2.9537 2.9537 3.0493 3.0493 3.2955 3.2955 3.3938 3.3938 3.5104 3.5104 7.1768 7.1768 9.5474 9.5474 9.5947 9.5947 9.8226 9.8226 10.1637 10.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6358 0.5464 ( 3835 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4219 -8.4219 -8.3579 -8.3579 1.3630 1.3630 1.8027 1.8027 2.6590 2.6590 3.0521 3.0521 3.2553 3.2553 3.3269 3.3269 3.4258 3.4258 3.5952 3.5952 7.0678 7.0678 8.9484 8.9484 9.5364 9.5364 10.4939 10.4939 10.5733 10.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6358 0.9251 ( 3849 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5172 -8.5172 -8.4175 -8.4175 1.2540 1.2540 1.8867 1.8867 2.3863 2.3863 3.0838 3.0838 3.3876 3.3876 3.6336 3.6336 3.6559 3.6559 3.7939 3.7939 7.2093 7.2093 8.7695 8.7695 9.4365 9.4365 10.5191 10.5192 10.5740 10.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6358 1.3038 ( 3858 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5805 -8.5805 -8.4640 -8.4640 1.2730 1.2730 2.1476 2.1476 2.3101 2.3101 2.9924 2.9924 3.4183 3.4183 3.5271 3.5271 3.7832 3.7832 3.8555 3.8555 7.4272 7.4272 9.1581 9.1581 9.4419 9.4419 9.8695 9.8695 10.0400 10.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6358 1.6826 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5782 -8.5782 -8.4664 -8.4664 1.3021 1.3021 2.0972 2.0972 2.3419 2.3419 2.8903 2.8903 3.4895 3.4895 3.5380 3.5380 3.8046 3.8046 3.8489 3.8489 7.4339 7.4339 9.1777 9.1777 9.4066 9.4066 9.8237 9.8237 10.1588 10.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6358-0.9685 ( 3846 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5146 -8.5146 -8.4201 -8.4201 1.2924 1.2924 1.8019 1.8019 2.5527 2.5527 2.8491 2.8491 3.4241 3.4241 3.6367 3.6367 3.7139 3.7139 3.8066 3.8066 7.2482 7.2482 8.7908 8.7908 9.4241 9.4241 10.4435 10.4436 10.5683 10.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6358-0.5898 ( 3833 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4221 -8.4221 -8.3577 -8.3577 1.4065 1.4065 1.7097 1.7097 2.8455 2.8455 3.0420 3.0420 3.1277 3.1277 3.2851 3.2851 3.4943 3.4943 3.5476 3.5476 7.1251 7.1251 8.9526 8.9526 9.5411 9.5411 10.4666 10.4666 10.6369 10.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6358-0.2111 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3482 -8.3482 -8.3225 -8.3225 1.7524 1.7524 1.9372 1.9372 2.5269 2.5269 2.7754 2.7754 3.0878 3.0878 3.1435 3.1435 3.3041 3.3041 3.3874 3.3874 7.1127 7.1127 9.5096 9.5096 9.6733 9.6733 10.3209 10.3209 10.5406 10.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6358 0.1677 ( 3824 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3489 -8.3489 -8.3219 -8.3219 1.7040 1.7040 1.9864 1.9864 2.6427 2.6427 2.7170 2.7170 3.0015 3.0015 3.0484 3.0484 3.3903 3.3903 3.4327 3.4327 7.0916 7.0916 9.5429 9.5429 9.6566 9.6566 10.2365 10.2365 10.5387 10.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3038 0.3643 ( 3837 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4212 -8.4212 -8.3586 -8.3586 1.3724 1.3724 1.8012 1.8012 2.6247 2.6247 3.0418 3.0418 3.2386 3.2386 3.3336 3.3336 3.4987 3.4987 3.5758 3.5758 7.0614 7.0614 8.9506 8.9506 9.5249 9.5249 10.5192 10.5192 10.5437 10.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3038 0.7430 ( 3841 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3791 -20.3791 -20.2963 -20.2963 -20.2460 -20.2460 -8.4179 -8.4179 -8.3599 -8.3599 1.2317 1.2317 1.6421 1.6421 2.8272 2.8272 2.8991 2.8991 3.2382 3.2382 3.5292 3.5292 3.5815 3.5815 3.7241 3.7241 6.9721 6.9721 8.6279 8.6279 9.5331 9.5331 10.9029 10.9029 10.9703 10.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5043 0.5043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3038 1.1217 ( 3836 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4224 -8.4224 -8.3573 -8.3573 1.3670 1.3670 1.7782 1.7782 2.7283 2.7283 3.0682 3.0682 3.2380 3.2380 3.3093 3.3093 3.3823 3.3823 3.5974 3.5974 7.0891 7.0891 8.9481 8.9481 9.5455 9.5455 10.4777 10.4778 10.6035 10.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3038 1.5004 ( 3822 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8393 -20.8393 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4242 -8.4242 -8.3576 -8.3576 1.5647 1.5647 1.9512 1.9512 2.7338 2.7338 2.8979 2.8979 3.0333 3.0333 3.1330 3.1330 3.4339 3.4339 3.5415 3.5415 7.2014 7.2014 9.5583 9.5583 9.5812 9.5812 9.8133 9.8133 10.3119 10.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3038-1.1506 ( 3833 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4221 -8.4221 -8.3577 -8.3577 1.4065 1.4065 1.7097 1.7097 2.8455 2.8455 3.0420 3.0420 3.1277 3.1277 3.2851 3.2851 3.4943 3.4943 3.5476 3.5476 7.1251 7.1251 8.9526 8.9526 9.5411 9.5411 10.4666 10.4666 10.6369 10.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3038-0.7719 ( 3826 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3790 -20.3790 -20.2963 -20.2963 -20.2459 -20.2459 -8.4197 -8.4197 -8.3580 -8.3580 1.2721 1.2721 1.5584 1.5584 2.9209 2.9209 3.0045 3.0045 3.2213 3.2213 3.3673 3.3673 3.5677 3.5677 3.7359 3.7359 7.0342 7.0342 8.6500 8.6500 9.5049 9.5049 10.9005 10.9005 10.9703 10.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1668 0.1668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3038-0.3932 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4208 -8.4208 -8.3590 -8.3590 1.4119 1.4119 1.7290 1.7290 2.7129 2.7129 3.0084 3.0084 3.1719 3.1719 3.4223 3.4223 3.4545 3.4545 3.5653 3.5653 7.0978 7.0978 8.9551 8.9551 9.5194 9.5194 10.4850 10.4850 10.6039 10.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3038-0.0145 ( 3844 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4245 -8.4245 -8.3573 -8.3573 1.5730 1.5730 1.9678 1.9678 2.5614 2.5614 2.9537 2.9537 3.0493 3.0493 3.2955 3.2955 3.3938 3.3938 3.5104 3.5104 7.1768 7.1768 9.5474 9.5474 9.5947 9.5947 9.8226 9.8226 10.1637 10.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9717 0.1821 ( 3857 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5810 -8.5810 -8.4634 -8.4634 1.3115 1.3115 2.0853 2.0853 2.2485 2.2485 3.0329 3.0329 3.4970 3.4970 3.6125 3.6125 3.7167 3.7167 3.8204 3.8204 7.3961 7.3961 9.1672 9.1672 9.4246 9.4246 9.9026 9.9026 10.0058 10.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9717 0.5609 ( 3850 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4016 -20.4016 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5149 -8.5149 -8.4198 -8.4198 1.3060 1.3060 1.8556 1.8556 2.3045 2.3045 3.0112 3.0112 3.5387 3.5387 3.6409 3.6409 3.6617 3.6617 3.7868 3.7868 7.1820 7.1820 8.7695 8.7695 9.4474 9.4474 10.5371 10.5372 10.5877 10.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9717 0.9396 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4207 -8.4207 -8.3591 -8.3591 1.3916 1.3916 1.7711 1.7711 2.6438 2.6438 3.0284 3.0284 3.2015 3.2015 3.3813 3.3813 3.5003 3.5003 3.5674 3.5674 7.0739 7.0739 8.9534 8.9534 9.5176 9.5176 10.5074 10.5074 10.5646 10.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9717 1.3183 ( 3830 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3573 -20.3573 -20.3237 -20.3237 -20.2749 -20.2749 -8.3485 -8.3485 -8.3222 -8.3222 1.7294 1.7294 1.9609 1.9609 2.5631 2.5631 2.7593 2.7593 3.0407 3.0407 3.1172 3.1172 3.3301 3.3301 3.4174 3.4174 7.1040 7.1040 9.5216 9.5216 9.6679 9.6679 10.2871 10.2871 10.5369 10.5369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9717-1.3328 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3482 -8.3482 -8.3225 -8.3225 1.7524 1.7524 1.9372 1.9372 2.5269 2.5269 2.7754 2.7754 3.0878 3.0878 3.1435 3.1435 3.3041 3.3041 3.3874 3.3874 7.1127 7.1127 9.5096 9.5096 9.6733 9.6733 10.3209 10.3209 10.5405 10.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9717-0.9540 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4208 -8.4208 -8.3590 -8.3590 1.4119 1.4119 1.7290 1.7290 2.7129 2.7129 3.0084 3.0084 3.1719 3.1719 3.4223 3.4223 3.4545 3.4545 3.5653 3.5653 7.0978 7.0978 8.9551 8.9551 9.5194 9.5194 10.4850 10.4850 10.6039 10.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9717-0.5753 ( 3857 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8272 -20.8272 -20.4016 -20.4016 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5138 -8.5138 -8.4210 -8.4210 1.3254 1.3254 1.8113 1.8113 2.3595 2.3595 2.9492 2.9492 3.5193 3.5193 3.6512 3.6512 3.6934 3.6934 3.7942 3.7942 7.1980 7.1980 8.7782 8.7782 9.4422 9.4422 10.4939 10.4940 10.5846 10.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9717-0.1966 ( 3860 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5801 -8.5801 -8.4644 -8.4644 1.3252 1.3252 2.0592 2.0592 2.2627 2.2627 2.9945 2.9945 3.5135 3.5135 3.6301 3.6301 3.7297 3.7297 3.8120 3.8120 7.3988 7.3988 9.1763 9.1763 9.4089 9.4089 9.8648 9.8648 10.0732 10.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6397 0.0000 ( 3867 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7854 -8.7854 -8.6187 -8.6187 0.8123 0.8123 2.1458 2.1458 2.5470 2.5470 3.1770 3.1770 3.8069 3.8069 3.9032 3.9032 3.9763 3.9763 4.4194 4.4194 7.9459 7.9459 9.2195 9.2195 9.2995 9.2995 9.5909 9.5909 9.7090 9.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6397 0.3787 ( 3867 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7262 -8.7262 -8.5740 -8.5740 0.9728 0.9728 2.1520 2.1520 2.3845 2.3845 3.0150 3.0150 3.8236 3.8236 3.8709 3.8709 3.9471 3.9471 4.2094 4.2094 7.7471 7.7471 9.0724 9.0724 9.2152 9.2152 9.9225 9.9226 10.0465 10.0466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6397 0.7574 ( 3860 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5801 -8.5801 -8.4644 -8.4644 1.3252 1.3252 2.0592 2.0592 2.2627 2.2627 2.9945 2.9945 3.5135 3.5135 3.6301 3.6301 3.7297 3.7297 3.8120 3.8120 7.3988 7.3988 9.1763 9.1763 9.4089 9.4089 9.8648 9.8648 10.0732 10.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6397 1.1362 ( 3844 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4245 -8.4245 -8.3573 -8.3573 1.5730 1.5730 1.9678 1.9678 2.5614 2.5614 2.9537 2.9537 3.0493 3.0493 3.2955 3.2955 3.3938 3.3938 3.5104 3.5104 7.1768 7.1768 9.5474 9.5474 9.5947 9.5947 9.8226 9.8226 10.1637 10.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6397-1.5149 ( 3824 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3489 -8.3489 -8.3219 -8.3219 1.7040 1.7040 1.9864 1.9864 2.6427 2.6427 2.7170 2.7170 3.0015 3.0015 3.0484 3.0484 3.3903 3.3903 3.4327 3.4327 7.0916 7.0916 9.5429 9.5429 9.6566 9.6566 10.2365 10.2365 10.5386 10.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6397-1.1362 ( 3844 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4245 -8.4245 -8.3573 -8.3573 1.5730 1.5730 1.9678 1.9678 2.5614 2.5614 2.9537 2.9537 3.0493 3.0493 3.2955 3.2955 3.3938 3.3938 3.5104 3.5104 7.1768 7.1768 9.5474 9.5474 9.5947 9.5947 9.8226 9.8226 10.1637 10.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6397-0.7574 ( 3860 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5801 -8.5801 -8.4644 -8.4644 1.3252 1.3252 2.0592 2.0592 2.2627 2.2627 2.9945 2.9945 3.5135 3.5135 3.6301 3.6301 3.7297 3.7297 3.8120 3.8120 7.3988 7.3988 9.1763 9.1763 9.4089 9.4089 9.8648 9.8648 10.0732 10.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6397-0.3787 ( 3867 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7262 -8.7262 -8.5740 -8.5740 0.9728 0.9728 2.1520 2.1520 2.3845 2.3845 3.0150 3.0150 3.8236 3.8236 3.8709 3.8709 3.9471 3.9471 4.2094 4.2094 7.7471 7.7471 9.0724 9.0724 9.2152 9.2152 9.9225 9.9226 10.0465 10.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6153-0.3643 ( 3859 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7270 -8.7270 -8.5731 -8.5731 0.9616 0.9616 2.1537 2.1537 2.4144 2.4144 3.0308 3.0308 3.7791 3.7791 3.8388 3.8388 3.9494 3.9494 4.2439 4.2439 7.7583 7.7583 9.0620 9.0620 9.2111 9.2111 9.9667 9.9668 10.0347 10.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6153 0.0145 ( 3861 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7840 -8.7840 -8.6202 -8.6202 0.8243 0.8243 2.0849 2.0849 2.6002 2.6002 3.1754 3.1754 3.8075 3.8075 3.8842 3.8842 4.0042 4.0042 4.4066 4.4066 7.9514 7.9514 9.2038 9.2038 9.3169 9.3169 9.5756 9.5756 9.7174 9.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6153 0.3932 ( 3866 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2245 -20.2245 -8.7236 -8.7236 -8.5767 -8.5767 0.9950 0.9950 2.0851 2.0851 2.4167 2.4167 2.9986 2.9986 3.8340 3.8340 3.9086 3.9086 3.9782 3.9782 4.1604 4.1604 7.7491 7.7491 9.0883 9.0883 9.2188 9.2188 9.8583 9.8583 10.0476 10.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6153 0.7719 ( 3855 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5789 -8.5789 -8.4657 -8.4657 1.3209 1.3209 2.0669 2.0669 2.2960 2.2960 2.9406 2.9406 3.5098 3.5098 3.5837 3.5837 3.7834 3.7834 3.8205 3.8205 7.4144 7.4144 9.1810 9.1810 9.4010 9.4010 9.8377 9.8377 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6153-1.8791 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4243 -8.4243 -8.3574 -8.3574 1.5689 1.5689 1.9586 1.9586 2.6365 2.6365 2.9153 2.9153 3.0632 3.0632 3.2183 3.2183 3.3973 3.3973 3.5389 3.5389 7.1891 7.1891 9.5527 9.5527 9.5895 9.5895 9.8130 9.8130 10.2379 10.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6153-1.5004 ( 3825 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3487 -8.3487 -8.3220 -8.3220 1.7109 1.7109 1.9797 1.9797 2.6116 2.6116 2.7366 2.7366 3.0065 3.0065 3.0749 3.0749 3.3688 3.3688 3.4326 3.4326 7.0952 7.0952 9.5360 9.5360 9.6605 9.6605 10.2514 10.2515 10.5375 10.5378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6153-1.1217 ( 3845 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4246 -8.4246 -8.3572 -8.3572 1.5747 1.5747 1.9721 1.9721 2.5333 2.5333 2.9851 2.9851 3.0261 3.0261 3.3094 3.3094 3.4425 3.4425 3.4649 3.4649 7.1716 7.1716 9.5451 9.5451 9.5958 9.5958 9.8309 9.8309 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6153-0.7430 ( 3857 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5810 -8.5810 -8.4634 -8.4634 1.3115 1.3115 2.0853 2.0853 2.2485 2.2485 3.0329 3.0329 3.4970 3.4970 3.6125 3.6125 3.7167 3.7167 3.8204 3.8204 7.3961 7.3961 9.1672 9.1672 9.4246 9.4246 9.9026 9.9026 10.0058 10.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2832-0.5464 ( 3861 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3883 -20.3883 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7840 -8.7840 -8.6202 -8.6202 0.8243 0.8243 2.0849 2.0849 2.6002 2.6002 3.1754 3.1754 3.8075 3.8075 3.8842 3.8842 4.0042 4.0042 4.4066 4.4066 7.9514 7.9514 9.2038 9.2038 9.3169 9.3169 9.5756 9.5756 9.7174 9.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2832-0.1677 ( 3870 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9185 -8.9185 -8.7311 -8.7311 0.4663 0.4663 1.8206 1.8206 3.0833 3.0833 3.6505 3.6505 3.9990 3.9990 4.0641 4.0641 4.1417 4.1417 4.7657 4.7657 8.5312 8.5312 9.0457 9.0457 9.2239 9.2239 9.5564 9.5565 9.5913 9.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2832 0.2111 ( 3855 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3800 -20.3800 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9160 -8.9160 -8.7339 -8.7339 0.4889 0.4889 1.7587 1.7587 3.1277 3.1277 3.6296 3.6296 4.0288 4.0288 4.0764 4.0764 4.1784 4.1784 4.6982 4.6982 8.5213 8.5213 9.0419 9.0419 9.2501 9.2501 9.5318 9.5318 9.6249 9.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2832 0.5898 ( 3870 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7806 -8.7806 -8.6238 -8.6238 0.8554 0.8554 1.9690 1.9690 2.6955 2.6955 3.1716 3.1716 3.8078 3.8078 3.8597 3.8597 4.0547 4.0547 4.3721 4.3721 7.9651 7.9651 9.1767 9.1767 9.3481 9.3481 9.5410 9.5410 9.7346 9.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2832-2.0613 ( 3858 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5805 -8.5805 -8.4640 -8.4640 1.2730 1.2730 2.1476 2.1476 2.3101 2.3101 2.9924 2.9924 3.4183 3.4183 3.5271 3.5271 3.7832 3.7832 3.8555 3.8555 7.4272 7.4272 9.1581 9.1581 9.4419 9.4419 9.8695 9.8695 10.0400 10.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2832-1.6826 ( 3836 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4224 -8.4224 -8.3573 -8.3573 1.3670 1.3670 1.7782 1.7782 2.7283 2.7283 3.0682 3.0682 3.2380 3.2380 3.3093 3.3093 3.3823 3.3823 3.5974 3.5974 7.0891 7.0891 8.9481 8.9481 9.5455 9.5455 10.4776 10.4777 10.6034 10.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2832-1.3038 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4207 -8.4207 -8.3591 -8.3591 1.3916 1.3916 1.7711 1.7711 2.6438 2.6438 3.0284 3.0284 3.2015 3.2015 3.3813 3.3813 3.5003 3.5003 3.5674 3.5674 7.0739 7.0739 8.9534 8.9534 9.5176 9.5176 10.5074 10.5074 10.5646 10.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2832-0.9251 ( 3860 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5801 -8.5801 -8.4644 -8.4644 1.3252 1.3252 2.0592 2.0592 2.2627 2.2627 2.9945 2.9945 3.5135 3.5135 3.6301 3.6301 3.7297 3.7297 3.8120 3.8120 7.3988 7.3988 9.1763 9.1763 9.4089 9.4089 9.8648 9.8648 10.0732 10.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0489-0.7285 ( 3866 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2245 -20.2245 -8.7236 -8.7236 -8.5767 -8.5767 0.9950 0.9950 2.0851 2.0851 2.4167 2.4167 2.9986 2.9986 3.8340 3.8340 3.9086 3.9086 3.9782 3.9782 4.1604 4.1604 7.7491 7.7491 9.0883 9.0883 9.2188 9.2188 9.8583 9.8583 10.0476 10.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0489-0.3498 ( 3855 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3800 -20.3800 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9160 -8.9160 -8.7339 -8.7339 0.4889 0.4889 1.7587 1.7587 3.1277 3.1277 3.6296 3.6296 4.0288 4.0288 4.0764 4.0764 4.1784 4.1784 4.6982 4.6982 8.5213 8.5213 9.0419 9.0419 9.2501 9.2501 9.5318 9.5318 9.6249 9.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0489 0.0289 ( 3869 PWs) bands (ev): -41.8606 -41.8606 -41.8232 -41.8232 -20.8575 -20.8575 -20.7303 -20.7303 -20.3748 -20.3748 -20.2437 -20.2437 -20.2287 -20.2287 -20.1871 -20.1871 -8.9898 -8.9898 -8.8010 -8.8010 0.3091 0.3091 1.5425 1.5425 3.5914 3.5914 4.0595 4.0595 4.1257 4.1257 4.1371 4.1371 4.2113 4.2113 4.7670 4.7670 9.0249 9.0249 9.0358 9.0358 9.1995 9.1995 9.4379 9.4379 9.4387 9.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0489 0.4076 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9122 -8.9122 -8.7380 -8.7380 0.5268 0.5268 1.6522 1.6522 3.2596 3.2596 3.6437 3.6437 3.9990 3.9990 4.0806 4.0806 4.1470 4.1470 4.6745 4.6745 8.5358 8.5358 9.0511 9.0511 9.2555 9.2555 9.5037 9.5037 9.5888 9.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0489-2.2434 ( 3850 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7228 -8.7228 -8.5775 -8.5775 0.9859 0.9859 2.0397 2.0397 2.5230 2.5230 3.0248 3.0248 3.7554 3.7554 3.8248 3.8248 3.9630 3.9630 4.2481 4.2481 7.7909 7.7909 9.0739 9.0739 9.2100 9.2100 9.8165 9.8165 10.0098 10.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0489-1.8647 ( 3841 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5170 -8.5170 -8.4176 -8.4176 1.2489 1.2489 1.8630 1.8630 2.4815 2.4815 3.0281 3.0281 3.3388 3.3388 3.6355 3.6355 3.6727 3.6727 3.8018 3.8018 7.2366 7.2366 8.7782 8.7782 9.4269 9.4269 10.4715 10.4715 10.5668 10.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0489-1.4860 ( 3828 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3790 -20.3790 -20.2963 -20.2963 -20.2459 -20.2459 -8.4188 -8.4188 -8.3589 -8.3589 1.2499 1.2499 1.6016 1.6016 2.8980 2.8980 2.9157 2.9157 3.2321 3.2321 3.4589 3.4589 3.5745 3.5745 3.7299 3.7299 7.0033 7.0033 8.6388 8.6388 9.5189 9.5189 10.9016 10.9016 10.9702 10.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3125 0.3125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0489-1.1072 ( 3857 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8272 -20.8272 -20.4016 -20.4016 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5138 -8.5138 -8.4210 -8.4210 1.3254 1.3254 1.8113 1.8113 2.3595 2.3595 2.9492 2.9492 3.5193 3.5193 3.6512 3.6512 3.6934 3.6934 3.7942 3.7942 7.1980 7.1980 8.7782 8.7782 9.4422 9.4422 10.4939 10.4940 10.5845 10.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3809-0.9107 ( 3855 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5789 -8.5789 -8.4657 -8.4657 1.3209 1.3209 2.0669 2.0669 2.2960 2.2960 2.9406 2.9406 3.5098 3.5098 3.5837 3.5837 3.7834 3.7834 3.8205 3.8205 7.4144 7.4144 9.1810 9.1810 9.4010 9.4010 9.8377 9.8377 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3809-0.5319 ( 3870 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7806 -8.7806 -8.6238 -8.6238 0.8554 0.8554 1.9690 1.9690 2.6955 2.6955 3.1716 3.1716 3.8078 3.8078 3.8597 3.8597 4.0547 4.0547 4.3721 4.3721 7.9651 7.9651 9.1767 9.1767 9.3481 9.3481 9.5410 9.5410 9.7346 9.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3809-0.1532 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9122 -8.9122 -8.7380 -8.7380 0.5268 0.5268 1.6522 1.6522 3.2596 3.2596 3.6437 3.6437 3.9990 3.9990 4.0806 4.0806 4.1470 4.1470 4.6745 4.6745 8.5358 8.5358 9.0511 9.0511 9.2555 9.2555 9.5037 9.5037 9.5888 9.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3809 0.2255 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9094 -8.9094 -8.7409 -8.7409 0.5537 0.5537 1.5940 1.5940 3.2970 3.2970 3.6175 3.6175 4.0283 4.0283 4.0824 4.0824 4.2269 4.2269 4.5788 4.5788 8.5261 8.5261 9.0471 9.0471 9.2860 9.2860 9.4771 9.4771 9.6228 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3809-2.4255 ( 3864 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7770 -8.7770 -8.6276 -8.6276 0.8898 0.8898 1.8713 1.8713 2.7695 2.7695 3.1676 3.1676 3.8060 3.8060 3.8467 3.8467 4.1045 4.1045 4.3287 4.3287 7.9792 7.9792 9.1553 9.1553 9.3760 9.3760 9.5057 9.5057 9.7501 9.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3809-2.0468 ( 3849 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5793 -8.5793 -8.4652 -8.4652 1.2698 1.2698 2.1458 2.1458 2.3632 2.3632 2.9178 2.9178 3.4211 3.4211 3.5144 3.5144 3.8031 3.8031 3.8670 3.8670 7.4429 7.4429 9.1619 9.1619 9.4353 9.4353 9.8382 9.8382 10.1015 10.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3809-1.6681 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4225 -8.4225 -8.3572 -8.3572 1.3839 1.3839 1.7414 1.7414 2.8019 2.8019 3.0913 3.0913 3.1749 3.1749 3.2453 3.2453 3.4407 3.4407 3.5803 3.5803 7.1128 7.1128 8.9499 8.9499 9.5475 9.5475 10.4693 10.4693 10.6261 10.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3809-1.2894 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4208 -8.4208 -8.3590 -8.3590 1.4119 1.4119 1.7290 1.7290 2.7129 2.7129 3.0084 3.0084 3.1719 3.1719 3.4223 3.4223 3.4545 3.4545 3.5653 3.5653 7.0978 7.0978 8.9551 8.9551 9.5194 9.5194 10.4850 10.4850 10.6039 10.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9435 0.3643 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4243 -8.4243 -8.3574 -8.3574 1.5689 1.5689 1.9586 1.9586 2.6365 2.6365 2.9153 2.9153 3.0632 3.0632 3.2183 3.2183 3.3973 3.3973 3.5389 3.5389 7.1891 7.1891 9.5527 9.5527 9.5895 9.5895 9.8130 9.8130 10.2379 10.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9435 0.7430 ( 3858 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5805 -8.5805 -8.4640 -8.4640 1.2730 1.2730 2.1476 2.1476 2.3101 2.3101 2.9924 2.9924 3.4183 3.4183 3.5271 3.5271 3.7832 3.7832 3.8555 3.8555 7.4272 7.4272 9.1581 9.1581 9.4419 9.4419 9.8695 9.8695 10.0400 10.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9435 1.1217 ( 3850 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7228 -8.7228 -8.5775 -8.5775 0.9859 0.9859 2.0397 2.0397 2.5230 2.5230 3.0248 3.0248 3.7554 3.7554 3.8248 3.8248 3.9630 3.9630 4.2481 4.2481 7.7909 7.7909 9.0739 9.0739 9.2100 9.2100 9.8165 9.8165 10.0098 10.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9435 1.5004 ( 3864 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7770 -8.7770 -8.6276 -8.6276 0.8898 0.8898 1.8713 1.8713 2.7695 2.7695 3.1676 3.1676 3.8060 3.8060 3.8467 3.8467 4.1045 4.1045 4.3287 4.3287 7.9792 7.9792 9.1553 9.1553 9.3760 9.3760 9.5057 9.5057 9.7501 9.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9435-1.1506 ( 3868 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8621 -20.8621 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7193 -8.7193 -8.5813 -8.5813 1.0220 1.0220 1.9822 1.9822 2.5094 2.5094 2.9937 2.9937 3.8136 3.8136 3.9073 3.9073 3.9648 3.9648 4.1769 4.1769 7.7812 7.7812 9.1031 9.1031 9.2178 9.2178 9.7619 9.7619 10.0213 10.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9435-0.7719 ( 3839 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5783 -8.5783 -8.4663 -8.4663 1.2813 1.2813 2.1278 2.1278 2.3763 2.3763 2.8740 2.8740 3.4528 3.4528 3.5162 3.5162 3.8098 3.8098 3.8664 3.8664 7.4457 7.4457 9.1695 9.1695 9.4212 9.4212 9.8234 9.8234 10.1468 10.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9435-0.3932 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4241 -8.4241 -8.3577 -8.3577 1.5630 1.5630 1.9485 1.9485 2.7875 2.7875 2.9300 2.9300 2.9545 2.9545 3.1116 3.1116 3.4560 3.4560 3.5348 3.5348 7.2065 7.2065 9.5612 9.5612 9.5764 9.5764 9.8156 9.8156 10.3438 10.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9435-0.0145 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3482 -8.3482 -8.3225 -8.3225 1.7524 1.7524 1.9372 1.9372 2.5269 2.5269 2.7754 2.7754 3.0878 3.0878 3.1435 3.1435 3.3041 3.3041 3.3874 3.3874 7.1127 7.1127 9.5096 9.5096 9.6733 9.6733 10.3209 10.3209 10.5405 10.5406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6114 0.1821 ( 3825 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3487 -8.3487 -8.3220 -8.3220 1.7109 1.7109 1.9797 1.9797 2.6116 2.6116 2.7366 2.7366 3.0065 3.0065 3.0749 3.0749 3.3688 3.3688 3.4326 3.4326 7.0952 7.0952 9.5360 9.5360 9.6605 9.6605 10.2514 10.2515 10.5376 10.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6114 0.5609 ( 3836 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4224 -8.4224 -8.3573 -8.3573 1.3670 1.3670 1.7782 1.7782 2.7283 2.7283 3.0682 3.0682 3.2380 3.2380 3.3093 3.3093 3.3823 3.3823 3.5974 3.5974 7.0891 7.0891 8.9481 8.9481 9.5455 9.5455 10.4777 10.4777 10.6034 10.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6114 0.9396 ( 3841 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5170 -8.5170 -8.4176 -8.4176 1.2489 1.2489 1.8630 1.8630 2.4815 2.4815 3.0281 3.0281 3.3388 3.3388 3.6355 3.6355 3.6727 3.6727 3.8018 3.8018 7.2366 7.2366 8.7782 8.7782 9.4269 9.4269 10.4715 10.4715 10.5665 10.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6114 1.3183 ( 3849 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5793 -8.5793 -8.4652 -8.4652 1.2698 1.2698 2.1458 2.1458 2.3632 2.3632 2.9178 2.9178 3.4211 3.4211 3.5144 3.5144 3.8031 3.8031 3.8670 3.8670 7.4429 7.4429 9.1619 9.1619 9.4353 9.4353 9.8382 9.8382 10.1015 10.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6114-1.3328 ( 3839 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5783 -8.5783 -8.4663 -8.4663 1.2813 1.2813 2.1278 2.1278 2.3763 2.3763 2.8740 2.8740 3.4528 3.4528 3.5162 3.5162 3.8098 3.8098 3.8664 3.8664 7.4457 7.4457 9.1695 9.1695 9.4212 9.4212 9.8234 9.8234 10.1468 10.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6114-0.9540 ( 3852 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5160 -8.5160 -8.4187 -8.4187 1.2636 1.2636 1.8311 1.8311 2.5583 2.5583 2.9101 2.9101 3.3686 3.3686 3.6340 3.6340 3.6964 3.6964 3.8064 3.8064 7.2527 7.2527 8.7871 8.7871 9.4217 9.4217 10.4459 10.4459 10.5640 10.5640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6114-0.5753 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4225 -8.4225 -8.3572 -8.3572 1.3839 1.3839 1.7414 1.7414 2.8019 2.8019 3.0913 3.0913 3.1749 3.1749 3.2453 3.2453 3.4407 3.4407 3.5803 3.5803 7.1128 7.1128 8.9499 8.9499 9.5475 9.5475 10.4691 10.4691 10.6260 10.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6114-0.1966 ( 3830 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3573 -20.3573 -20.3237 -20.3237 -20.2749 -20.2749 -8.3485 -8.3485 -8.3222 -8.3222 1.7294 1.7294 1.9609 1.9609 2.5631 2.5631 2.7593 2.7593 3.0407 3.0407 3.1172 3.1172 3.3301 3.3301 3.4174 3.4174 7.1040 7.1040 9.5216 9.5216 9.6679 9.6679 10.2871 10.2871 10.5369 10.5371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2794 0.0000 ( 3845 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4246 -8.4246 -8.3572 -8.3572 1.5747 1.5747 1.9721 1.9721 2.5333 2.5333 2.9851 2.9851 3.0261 3.0261 3.3094 3.3094 3.4425 3.4425 3.4649 3.4649 7.1716 7.1716 9.5451 9.5451 9.5958 9.5958 9.8309 9.8309 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2794 0.3787 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4207 -8.4207 -8.3591 -8.3591 1.3916 1.3916 1.7711 1.7711 2.6438 2.6438 3.0284 3.0284 3.2015 3.2015 3.3813 3.3813 3.5003 3.5003 3.5674 3.5674 7.0739 7.0739 8.9534 8.9534 9.5176 9.5176 10.5074 10.5074 10.5646 10.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2794 0.7574 ( 3828 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3790 -20.3790 -20.2963 -20.2963 -20.2459 -20.2459 -8.4188 -8.4188 -8.3589 -8.3589 1.2499 1.2499 1.6016 1.6016 2.8980 2.8980 2.9157 2.9157 3.2321 3.2321 3.4589 3.4589 3.5745 3.5745 3.7299 3.7299 7.0033 7.0033 8.6388 8.6388 9.5189 9.5189 10.9016 10.9016 10.9703 10.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3125 0.3125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2794 1.1362 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4225 -8.4225 -8.3572 -8.3572 1.3839 1.3839 1.7414 1.7414 2.8019 2.8019 3.0913 3.0913 3.1749 3.1749 3.2453 3.2453 3.4407 3.4407 3.5803 3.5803 7.1128 7.1128 8.9499 8.9499 9.5475 9.5475 10.4691 10.4691 10.6260 10.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2794-1.5149 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4241 -8.4241 -8.3577 -8.3577 1.5630 1.5630 1.9485 1.9485 2.7875 2.7875 2.9300 2.9300 2.9545 2.9545 3.1116 3.1116 3.4560 3.4560 3.5348 3.5348 7.2065 7.2065 9.5612 9.5612 9.5764 9.5764 9.8156 9.8156 10.3438 10.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2794-1.1362 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4225 -8.4225 -8.3572 -8.3572 1.3839 1.3839 1.7414 1.7414 2.8019 2.8019 3.0913 3.0913 3.1749 3.1749 3.2453 3.2453 3.4407 3.4407 3.5803 3.5803 7.1128 7.1128 8.9499 8.9499 9.5475 9.5475 10.4691 10.4691 10.6260 10.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2794-0.7574 ( 3828 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3790 -20.3790 -20.2963 -20.2963 -20.2459 -20.2459 -8.4188 -8.4188 -8.3589 -8.3589 1.2499 1.2499 1.6016 1.6016 2.8980 2.8980 2.9157 2.9157 3.2321 3.2321 3.4589 3.4589 3.5745 3.5745 3.7299 3.7299 7.0033 7.0033 8.6388 8.6388 9.5189 9.5189 10.9016 10.9016 10.9702 10.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3125 0.3125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2794-0.3787 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4207 -8.4207 -8.3591 -8.3591 1.3916 1.3916 1.7711 1.7711 2.6438 2.6438 3.0284 3.0284 3.2015 3.2015 3.3813 3.3813 3.5003 3.5003 3.5674 3.5674 7.0739 7.0739 8.9534 8.9534 9.5176 9.5176 10.5074 10.5074 10.5647 10.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9473-0.1821 ( 3857 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5810 -8.5810 -8.4634 -8.4634 1.3115 1.3115 2.0853 2.0853 2.2485 2.2485 3.0329 3.0329 3.4970 3.4970 3.6125 3.6125 3.7167 3.7167 3.8204 3.8204 7.3961 7.3961 9.1672 9.1672 9.4246 9.4246 9.9026 9.9026 10.0058 10.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9473 0.1966 ( 3860 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5801 -8.5801 -8.4644 -8.4644 1.3252 1.3252 2.0592 2.0592 2.2627 2.2627 2.9945 2.9945 3.5135 3.5135 3.6301 3.6301 3.7297 3.7297 3.8120 3.8120 7.3988 7.3988 9.1763 9.1763 9.4089 9.4089 9.8648 9.8648 10.0732 10.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9473 0.5753 ( 3857 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8272 -20.8272 -20.4016 -20.4016 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5138 -8.5138 -8.4210 -8.4210 1.3254 1.3254 1.8113 1.8113 2.3595 2.3595 2.9492 2.9492 3.5193 3.5193 3.6512 3.6512 3.6934 3.6934 3.7942 3.7942 7.1980 7.1980 8.7782 8.7782 9.4422 9.4422 10.4939 10.4939 10.5845 10.5846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9473 0.9540 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4208 -8.4208 -8.3590 -8.3590 1.4119 1.4119 1.7290 1.7290 2.7129 2.7129 3.0084 3.0084 3.1719 3.1719 3.4223 3.4223 3.4545 3.4545 3.5653 3.5653 7.0978 7.0978 8.9551 8.9551 9.5194 9.5194 10.4850 10.4850 10.6039 10.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9473-1.6970 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3482 -8.3482 -8.3225 -8.3225 1.7524 1.7524 1.9372 1.9372 2.5269 2.5269 2.7754 2.7754 3.0878 3.0878 3.1435 3.1435 3.3041 3.3041 3.3874 3.3874 7.1127 7.1127 9.5096 9.5096 9.6733 9.6733 10.3209 10.3209 10.5405 10.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9473-1.3183 ( 3830 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3573 -20.3573 -20.3237 -20.3237 -20.2749 -20.2749 -8.3485 -8.3485 -8.3222 -8.3222 1.7294 1.7294 1.9609 1.9609 2.5631 2.5631 2.7593 2.7593 3.0407 3.0407 3.1172 3.1172 3.3301 3.3301 3.4174 3.4174 7.1040 7.1040 9.5216 9.5216 9.6679 9.6679 10.2871 10.2871 10.5369 10.5369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9473-0.9396 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4207 -8.4207 -8.3591 -8.3591 1.3916 1.3916 1.7711 1.7711 2.6438 2.6438 3.0284 3.0284 3.2015 3.2015 3.3813 3.3813 3.5003 3.5003 3.5674 3.5674 7.0739 7.0739 8.9534 8.9534 9.5176 9.5176 10.5074 10.5074 10.5646 10.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9473-0.5609 ( 3850 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4016 -20.4016 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5149 -8.5149 -8.4198 -8.4198 1.3060 1.3060 1.8556 1.8556 2.3045 2.3045 3.0112 3.0112 3.5387 3.5387 3.6409 3.6409 3.6617 3.6617 3.7868 3.7868 7.1820 7.1820 8.7695 8.7695 9.4474 9.4474 10.5371 10.5372 10.5876 10.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9229-0.5464 ( 3861 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8272 -20.8272 -20.4016 -20.4016 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5163 -8.5163 -8.4184 -8.4184 1.2764 1.2764 1.8878 1.8878 2.3150 2.3150 3.0618 3.0618 3.4894 3.4894 3.6212 3.6212 3.6575 3.6575 3.7870 3.7870 7.1867 7.1867 8.7659 8.7659 9.4450 9.4450 10.5654 10.5660 10.5831 10.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9229-0.1677 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5812 -8.5812 -8.4633 -8.4633 1.2896 1.2896 2.1261 2.1261 2.2618 2.2618 3.0376 3.0376 3.4550 3.4550 3.5568 3.5568 3.7522 3.7522 3.8375 3.8375 7.4079 7.4079 9.1600 9.1600 9.4378 9.4378 9.9115 9.9115 9.9853 9.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9229 0.2111 ( 3855 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5789 -8.5789 -8.4657 -8.4657 1.3209 1.3209 2.0669 2.0669 2.2960 2.2960 2.9406 2.9406 3.5098 3.5098 3.5837 3.5837 3.7834 3.7834 3.8205 3.8205 7.4144 7.4144 9.1810 9.1810 9.4010 9.4010 9.8377 9.8377 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9229 0.5898 ( 3852 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5137 -8.5137 -8.4211 -8.4211 1.3195 1.3195 1.7905 1.7905 2.4571 2.4571 2.8853 2.8853 3.4779 3.4779 3.6436 3.6436 3.7155 3.7155 3.8024 3.8024 7.2255 7.2255 8.7871 8.7871 9.4325 9.4325 10.4609 10.4610 10.5762 10.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9229-2.0613 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4214 -8.4214 -8.3584 -8.3584 1.4196 1.4196 1.7026 1.7026 2.8055 2.8055 2.9942 2.9942 3.1485 3.1485 3.3568 3.3568 3.4951 3.4951 3.5430 3.5430 7.1190 7.1190 8.9547 8.9547 9.5295 9.5295 10.4713 10.4713 10.6305 10.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9229-1.6826 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3481 -8.3481 -8.3226 -8.3226 1.7641 1.7641 1.9250 1.9250 2.5137 2.5137 2.7823 2.7823 3.1083 3.1083 3.1521 3.1521 3.2990 3.2990 3.3687 3.3687 7.1163 7.1163 9.5052 9.5052 9.6751 9.6751 10.3340 10.3340 10.5438 10.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9229-1.3038 ( 3825 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3487 -8.3487 -8.3220 -8.3220 1.7109 1.7109 1.9797 1.9797 2.6116 2.6116 2.7366 2.7366 3.0065 3.0065 3.0749 3.0749 3.3688 3.3688 3.4326 3.4326 7.0952 7.0952 9.5360 9.5360 9.6605 9.6605 10.2514 10.2515 10.5376 10.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9229-0.9251 ( 3837 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4212 -8.4212 -8.3586 -8.3586 1.3724 1.3724 1.8012 1.8012 2.6247 2.6247 3.0418 3.0418 3.2386 3.2386 3.3336 3.3336 3.4987 3.4987 3.5758 3.5758 7.0614 7.0614 8.9506 8.9506 9.5249 9.5249 10.5192 10.5192 10.5437 10.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5908-0.7285 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5812 -8.5812 -8.4633 -8.4633 1.2896 1.2896 2.1261 2.1261 2.2618 2.2618 3.0376 3.0376 3.4550 3.4550 3.5568 3.5568 3.7522 3.7522 3.8375 3.8375 7.4079 7.4079 9.1600 9.1600 9.4378 9.4378 9.9115 9.9115 9.9853 9.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5908-0.3498 ( 3851 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7256 -8.7256 -8.5746 -8.5746 0.9667 0.9667 2.1012 2.1012 2.4785 2.4785 3.0353 3.0353 3.7444 3.7444 3.8263 3.8263 3.9579 3.9579 4.2566 4.2566 7.7764 7.7764 9.0622 9.0622 9.2089 9.2089 9.9062 9.9062 10.0197 10.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5908 0.0289 ( 3870 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7806 -8.7806 -8.6238 -8.6238 0.8554 0.8554 1.9690 1.9690 2.6955 2.6955 3.1716 3.1716 3.8078 3.8078 3.8597 3.8597 4.0547 4.0547 4.3721 4.3721 7.9651 7.9651 9.1767 9.1767 9.3481 9.3481 9.5410 9.5410 9.7346 9.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5908 0.4076 ( 3862 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7208 -8.7208 -8.5797 -8.5797 1.0159 1.0159 2.0159 2.0159 2.4668 2.4668 2.9903 2.9903 3.8270 3.8270 3.9223 3.9223 3.9980 3.9980 4.1382 4.1382 7.7630 7.7630 9.1014 9.1014 9.2199 9.2199 9.7989 9.7989 10.0370 10.0370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5908-2.2434 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5782 -8.5782 -8.4664 -8.4664 1.3021 1.3021 2.0972 2.0972 2.3419 2.3419 2.8903 2.8903 3.4895 3.4895 3.5380 3.5380 3.8046 3.8046 3.8489 3.8489 7.4339 7.4339 9.1777 9.1777 9.4066 9.4066 9.8237 9.8237 10.1588 10.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5908-1.8647 ( 3822 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8393 -20.8393 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4242 -8.4242 -8.3576 -8.3576 1.5647 1.5647 1.9512 1.9512 2.7338 2.7338 2.8979 2.8979 3.0333 3.0333 3.1330 3.1330 3.4339 3.4339 3.5415 3.5415 7.2014 7.2014 9.5583 9.5583 9.5812 9.5812 9.8133 9.8133 10.3119 10.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5908-1.4860 ( 3830 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3573 -20.3573 -20.3237 -20.3237 -20.2749 -20.2749 -8.3485 -8.3485 -8.3222 -8.3222 1.7294 1.7294 1.9609 1.9609 2.5631 2.5631 2.7593 2.7593 3.0407 3.0407 3.1172 3.1172 3.3301 3.3301 3.4174 3.4174 7.1040 7.1040 9.5216 9.5216 9.6679 9.6679 10.2871 10.2871 10.5369 10.5370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5908-1.1072 ( 3844 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4245 -8.4245 -8.3573 -8.3573 1.5730 1.5730 1.9678 1.9678 2.5614 2.5614 2.9537 2.9537 3.0493 3.0493 3.2955 3.2955 3.3938 3.3938 3.5104 3.5104 7.1768 7.1768 9.5474 9.5474 9.5947 9.5947 9.8226 9.8226 10.1637 10.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2588-0.9107 ( 3855 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5789 -8.5789 -8.4657 -8.4657 1.3209 1.3209 2.0669 2.0669 2.2960 2.2960 2.9406 2.9406 3.5098 3.5098 3.5837 3.5837 3.7834 3.7834 3.8205 3.8205 7.4144 7.4144 9.1810 9.1810 9.4010 9.4010 9.8377 9.8377 10.1313 10.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2588-0.5319 ( 3870 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7701 -20.7701 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7806 -8.7806 -8.6238 -8.6238 0.8554 0.8554 1.9690 1.9690 2.6955 2.6955 3.1716 3.1716 3.8078 3.8078 3.8597 3.8597 4.0547 4.0547 4.3721 4.3721 7.9651 7.9651 9.1767 9.1767 9.3481 9.3481 9.5410 9.5410 9.7346 9.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2588-0.1532 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9122 -8.9122 -8.7380 -8.7380 0.5268 0.5268 1.6522 1.6522 3.2596 3.2596 3.6437 3.6437 3.9990 3.9990 4.0806 4.0806 4.1470 4.1470 4.6745 4.6745 8.5358 8.5358 9.0511 9.0511 9.2555 9.2555 9.5037 9.5037 9.5888 9.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2588 0.2255 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9094 -8.9094 -8.7409 -8.7409 0.5537 0.5537 1.5940 1.5940 3.2970 3.2970 3.6175 3.6175 4.0283 4.0283 4.0824 4.0824 4.2269 4.2269 4.5788 4.5788 8.5261 8.5261 9.0471 9.0471 9.2860 9.2860 9.4771 9.4771 9.6228 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2588-2.4255 ( 3864 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7770 -8.7770 -8.6276 -8.6276 0.8898 0.8898 1.8713 1.8713 2.7695 2.7695 3.1676 3.1676 3.8060 3.8060 3.8467 3.8467 4.1045 4.1045 4.3287 4.3287 7.9792 7.9792 9.1553 9.1553 9.3760 9.3760 9.5057 9.5057 9.7501 9.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2588-2.0468 ( 3849 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5793 -8.5793 -8.4652 -8.4652 1.2698 1.2698 2.1458 2.1458 2.3632 2.3632 2.9178 2.9178 3.4211 3.4211 3.5144 3.5144 3.8031 3.8031 3.8670 3.8670 7.4429 7.4429 9.1619 9.1619 9.4353 9.4353 9.8382 9.8382 10.1015 10.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2588-1.6681 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4225 -8.4225 -8.3572 -8.3572 1.3839 1.3839 1.7414 1.7414 2.8019 2.8019 3.0913 3.0913 3.1749 3.1749 3.2453 3.2453 3.4407 3.4407 3.5803 3.5803 7.1128 7.1128 8.9499 8.9499 9.5475 9.5475 10.4691 10.4691 10.6260 10.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2588-1.2894 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4208 -8.4208 -8.3590 -8.3590 1.4119 1.4119 1.7290 1.7290 2.7129 2.7129 3.0084 3.0084 3.1719 3.1719 3.4223 3.4223 3.4545 3.4545 3.5653 3.5653 7.0978 7.0978 8.9551 8.9551 9.5194 9.5194 10.4850 10.4850 10.6039 10.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0733-1.0928 ( 3852 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5137 -8.5137 -8.4211 -8.4211 1.3195 1.3195 1.7905 1.7905 2.4571 2.4571 2.8853 2.8853 3.4779 3.4779 3.6436 3.6436 3.7155 3.7155 3.8024 3.8024 7.2255 7.2255 8.7871 8.7871 9.4325 9.4325 10.4609 10.4609 10.5761 10.5766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0733-0.7141 ( 3862 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7208 -8.7208 -8.5797 -8.5797 1.0159 1.0159 2.0159 2.0159 2.4668 2.4668 2.9903 2.9903 3.8270 3.8270 3.9223 3.9223 3.9980 3.9980 4.1382 4.1382 7.7630 7.7630 9.1014 9.1014 9.2199 9.2199 9.7989 9.7989 10.0370 10.0370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0733-0.3353 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9094 -8.9094 -8.7409 -8.7409 0.5537 0.5537 1.5940 1.5940 3.2970 3.2970 3.6175 3.6175 4.0283 4.0283 4.0824 4.0824 4.2269 4.2269 4.5788 4.5788 8.5261 8.5261 9.0471 9.0471 9.2860 9.2860 9.4771 9.4771 9.6228 9.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0733 0.0434 ( 3854 PWs) bands (ev): -41.8606 -41.8606 -41.8232 -41.8232 -20.8575 -20.8575 -20.7303 -20.7303 -20.3748 -20.3748 -20.2437 -20.2437 -20.2286 -20.2286 -20.1871 -20.1871 -8.9818 -8.9818 -8.8097 -8.8097 0.3865 0.3865 1.3731 1.3731 3.8921 3.8921 4.0756 4.0756 4.1147 4.1147 4.1504 4.1504 4.1973 4.1973 4.5319 4.5319 9.0255 9.0255 9.0365 9.0365 9.2317 9.2317 9.4503 9.4503 9.4512 9.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0733-2.6077 ( 3868 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2691 -20.2691 -20.2299 -20.2299 -20.2045 -20.2045 -8.9065 -8.9065 -8.7440 -8.7440 0.5863 0.5863 1.5214 1.5214 3.3913 3.3913 3.6231 3.6231 4.0061 4.0061 4.1003 4.1003 4.1854 4.1854 4.5626 4.5626 8.5363 8.5363 9.0537 9.0537 9.2991 9.2991 9.4472 9.4472 9.5969 9.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0733-2.2289 ( 3854 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7202 -8.7202 -8.5803 -8.5803 1.0090 1.0090 1.9937 1.9937 2.5318 2.5318 3.0073 3.0073 3.7928 3.7928 3.8486 3.8486 3.9625 3.9625 4.2202 4.2202 7.7929 7.7929 9.0912 9.0912 9.2136 9.2136 9.7653 9.7653 10.0103 10.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0733-1.8502 ( 3852 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5160 -8.5160 -8.4187 -8.4187 1.2636 1.2636 1.8311 1.8311 2.5583 2.5583 2.9101 2.9101 3.3686 3.3686 3.6340 3.6340 3.6964 3.6964 3.8064 3.8064 7.2527 7.2527 8.7871 8.7871 9.4217 9.4217 10.4459 10.4459 10.5645 10.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0733-1.4715 ( 3826 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3790 -20.3790 -20.2963 -20.2963 -20.2459 -20.2459 -8.4197 -8.4197 -8.3580 -8.3580 1.2721 1.2721 1.5584 1.5584 2.9209 2.9209 3.0045 3.0045 3.2213 3.2213 3.3673 3.3673 3.5677 3.5677 3.7359 3.7359 7.0342 7.0342 8.6500 8.6500 9.5049 9.5049 10.9005 10.9005 10.9702 10.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1668 0.1668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2511 0.1821 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4214 -8.4214 -8.3584 -8.3584 1.4196 1.4196 1.7026 1.7026 2.8055 2.8055 2.9942 2.9942 3.1485 3.1485 3.3568 3.3568 3.4951 3.4951 3.5430 3.5430 7.1190 7.1190 8.9547 8.9547 9.5295 9.5295 10.4713 10.4713 10.6305 10.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2511 0.5609 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5782 -8.5782 -8.4664 -8.4664 1.3021 1.3021 2.0972 2.0972 2.3419 2.3419 2.8903 2.8903 3.4895 3.4895 3.5380 3.5380 3.8046 3.8046 3.8489 3.8489 7.4339 7.4339 9.1777 9.1777 9.4066 9.4066 9.8237 9.8237 10.1588 10.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2511 0.9396 ( 3864 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7770 -8.7770 -8.6276 -8.6276 0.8898 0.8898 1.8713 1.8713 2.7695 2.7695 3.1676 3.1676 3.8060 3.8060 3.8467 3.8467 4.1045 4.1045 4.3287 4.3287 7.9792 7.9792 9.1553 9.1553 9.3760 9.3760 9.5057 9.5057 9.7501 9.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2511 1.3183 ( 3868 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2691 -20.2691 -20.2299 -20.2299 -20.2045 -20.2045 -8.9065 -8.9065 -8.7440 -8.7440 0.5863 0.5863 1.5214 1.5214 3.3913 3.3913 3.6231 3.6231 4.0061 4.0061 4.1003 4.1003 4.1854 4.1854 4.5626 4.5626 8.5363 8.5363 9.0537 9.0537 9.2991 9.2991 9.4472 9.4472 9.5969 9.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2511-1.3328 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9053 -8.9053 -8.7453 -8.7453 0.5995 0.5995 1.4967 1.4967 3.4077 3.4077 3.6082 3.6082 4.0176 4.0176 4.0947 4.0947 4.2487 4.2487 4.5016 4.5016 8.5323 8.5323 9.0520 9.0520 9.3170 9.3170 9.4315 9.4315 9.6111 9.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2511-0.9540 ( 3866 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7755 -8.7755 -8.6293 -8.6293 0.9053 0.9053 1.8331 1.8331 2.7967 2.7967 3.1660 3.1660 3.8045 3.8045 3.8435 3.8435 4.1291 4.1291 4.3053 4.3053 7.9852 7.9852 9.1471 9.1471 9.3887 9.3887 9.4893 9.4893 9.7564 9.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2511-0.5753 ( 3839 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5783 -8.5783 -8.4663 -8.4663 1.2813 1.2813 2.1278 2.1278 2.3763 2.3763 2.8740 2.8740 3.4528 3.4528 3.5162 3.5162 3.8098 3.8098 3.8664 3.8664 7.4457 7.4457 9.1695 9.1695 9.4212 9.4212 9.8234 9.8234 10.1468 10.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2511-0.1966 ( 3833 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4221 -8.4221 -8.3577 -8.3577 1.4065 1.4065 1.7097 1.7097 2.8455 2.8455 3.0420 3.0420 3.1277 3.1277 3.2851 3.2851 3.4943 3.4943 3.5476 3.5476 7.1251 7.1251 8.9526 8.9526 9.5411 9.5411 10.4666 10.4666 10.6369 10.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9190-0.0000 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3481 -8.3481 -8.3226 -8.3226 1.7641 1.7641 1.9250 1.9250 2.5137 2.5137 2.7823 2.7823 3.1083 3.1083 3.1521 3.1521 3.2990 3.2990 3.3687 3.3687 7.1163 7.1163 9.5052 9.5052 9.6751 9.6751 10.3340 10.3340 10.5439 10.5442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9190 0.3787 ( 3822 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8393 -20.8393 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4242 -8.4242 -8.3576 -8.3576 1.5647 1.5647 1.9512 1.9512 2.7338 2.7338 2.8979 2.8979 3.0333 3.0333 3.1330 3.1330 3.4339 3.4339 3.5415 3.5415 7.2014 7.2014 9.5583 9.5583 9.5812 9.5812 9.8133 9.8133 10.3119 10.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9190 0.7574 ( 3849 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5793 -8.5793 -8.4652 -8.4652 1.2698 1.2698 2.1458 2.1458 2.3632 2.3632 2.9178 2.9178 3.4211 3.4211 3.5144 3.5144 3.8031 3.8031 3.8670 3.8670 7.4429 7.4429 9.1619 9.1619 9.4353 9.4353 9.8382 9.8382 10.1015 10.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9190 1.1362 ( 3854 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7202 -8.7202 -8.5803 -8.5803 1.0090 1.0090 1.9937 1.9937 2.5318 2.5318 3.0073 3.0073 3.7928 3.7928 3.8486 3.8486 3.9625 3.9625 4.2202 4.2202 7.7929 7.7929 9.0912 9.0912 9.2136 9.2136 9.7653 9.7653 10.0103 10.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9190-1.5149 ( 3866 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7755 -8.7755 -8.6293 -8.6293 0.9053 0.9053 1.8331 1.8331 2.7967 2.7967 3.1660 3.1660 3.8045 3.8045 3.8435 3.8435 4.1291 4.1291 4.3053 4.3053 7.9852 7.9852 9.1471 9.1471 9.3887 9.3887 9.4893 9.4893 9.7564 9.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9190-1.1362 ( 3854 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7202 -8.7202 -8.5803 -8.5803 1.0090 1.0090 1.9937 1.9937 2.5318 2.5318 3.0073 3.0073 3.7928 3.7928 3.8486 3.8486 3.9625 3.9625 4.2202 4.2202 7.7929 7.7929 9.0912 9.0912 9.2136 9.2136 9.7653 9.7653 10.0103 10.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9190-0.7574 ( 3849 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5793 -8.5793 -8.4652 -8.4652 1.2698 1.2698 2.1458 2.1458 2.3632 2.3632 2.9178 2.9178 3.4211 3.4211 3.5144 3.5144 3.8031 3.8031 3.8670 3.8670 7.4429 7.4429 9.1619 9.1619 9.4353 9.4353 9.8382 9.8382 10.1015 10.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9190-0.3787 ( 3822 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8393 -20.8393 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4242 -8.4242 -8.3576 -8.3576 1.5647 1.5647 1.9512 1.9512 2.7338 2.7338 2.8979 2.8979 3.0333 3.0333 3.1330 3.1330 3.4339 3.4339 3.5415 3.5415 7.2014 7.2014 9.5583 9.5583 9.5812 9.5812 9.8133 9.8133 10.3119 10.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5870-0.1821 ( 3825 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3487 -8.3487 -8.3220 -8.3220 1.7109 1.7109 1.9797 1.9797 2.6116 2.6116 2.7366 2.7366 3.0065 3.0065 3.0749 3.0749 3.3688 3.3688 3.4326 3.4326 7.0952 7.0952 9.5360 9.5360 9.6605 9.6605 10.2514 10.2514 10.5377 10.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5870 0.1966 ( 3830 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3573 -20.3573 -20.3237 -20.3237 -20.2749 -20.2749 -8.3485 -8.3485 -8.3222 -8.3222 1.7294 1.7294 1.9609 1.9609 2.5631 2.5631 2.7593 2.7593 3.0407 3.0407 3.1172 3.1172 3.3301 3.3301 3.4174 3.4174 7.1040 7.1040 9.5216 9.5216 9.6679 9.6679 10.2871 10.2871 10.5370 10.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5870 0.5753 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4225 -8.4225 -8.3572 -8.3572 1.3839 1.3839 1.7414 1.7414 2.8019 2.8019 3.0913 3.0913 3.1749 3.1749 3.2453 3.2453 3.4407 3.4407 3.5803 3.5803 7.1128 7.1128 8.9499 8.9499 9.5475 9.5475 10.4693 10.4693 10.6262 10.6263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5870 0.9540 ( 3852 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2898 -20.2898 -20.2387 -20.2387 -8.5160 -8.5160 -8.4187 -8.4187 1.2636 1.2636 1.8311 1.8311 2.5583 2.5583 2.9101 2.9101 3.3686 3.3686 3.6340 3.6340 3.6964 3.6964 3.8064 3.8064 7.2527 7.2527 8.7871 8.7871 9.4217 9.4217 10.4459 10.4459 10.5640 10.5640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5870-1.6970 ( 3839 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5783 -8.5783 -8.4663 -8.4663 1.2813 1.2813 2.1278 2.1278 2.3763 2.3763 2.8740 2.8740 3.4528 3.4528 3.5162 3.5162 3.8098 3.8098 3.8664 3.8664 7.4457 7.4457 9.1695 9.1695 9.4212 9.4212 9.8234 9.8234 10.1468 10.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5870-1.3183 ( 3849 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5793 -8.5793 -8.4652 -8.4652 1.2698 1.2698 2.1458 2.1458 2.3632 2.3632 2.9178 2.9178 3.4211 3.4211 3.5144 3.5144 3.8031 3.8031 3.8670 3.8670 7.4429 7.4429 9.1619 9.1619 9.4353 9.4353 9.8382 9.8382 10.1015 10.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5870-0.9396 ( 3841 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5170 -8.5170 -8.4176 -8.4176 1.2489 1.2489 1.8630 1.8630 2.4815 2.4815 3.0281 3.0281 3.3388 3.3388 3.6355 3.6355 3.6727 3.6727 3.8018 3.8018 7.2366 7.2366 8.7782 8.7782 9.4269 9.4269 10.4715 10.4715 10.5666 10.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.5870-0.5609 ( 3836 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4224 -8.4224 -8.3573 -8.3573 1.3670 1.3670 1.7782 1.7782 2.7283 2.7283 3.0682 3.0682 3.2380 3.2380 3.3093 3.3093 3.3823 3.3823 3.5974 3.5974 7.0891 7.0891 8.9481 8.9481 9.5455 9.5455 10.4777 10.4777 10.6034 10.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2549-0.3643 ( 3837 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4212 -8.4212 -8.3586 -8.3586 1.3724 1.3724 1.8012 1.8012 2.6247 2.6247 3.0418 3.0418 3.2386 3.2386 3.3336 3.3336 3.4987 3.4987 3.5758 3.5758 7.0614 7.0614 8.9506 8.9506 9.5249 9.5249 10.5192 10.5192 10.5437 10.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2549 0.0145 ( 3844 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4245 -8.4245 -8.3573 -8.3573 1.5730 1.5730 1.9678 1.9678 2.5614 2.5614 2.9537 2.9537 3.0493 3.0493 3.2955 3.2955 3.3938 3.3938 3.5104 3.5104 7.1768 7.1768 9.5474 9.5474 9.5947 9.5947 9.8226 9.8226 10.1637 10.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2549 0.3932 ( 3830 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4208 -8.4208 -8.3590 -8.3590 1.4119 1.4119 1.7290 1.7290 2.7129 2.7129 3.0084 3.0084 3.1719 3.1719 3.4223 3.4223 3.4545 3.4545 3.5653 3.5653 7.0978 7.0978 8.9551 8.9551 9.5194 9.5194 10.4850 10.4850 10.6039 10.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2549 0.7719 ( 3826 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3790 -20.3790 -20.2963 -20.2963 -20.2459 -20.2459 -8.4197 -8.4197 -8.3580 -8.3580 1.2721 1.2721 1.5584 1.5584 2.9209 2.9209 3.0045 3.0045 3.2213 3.2213 3.3673 3.3673 3.5677 3.5677 3.7359 3.7359 7.0342 7.0342 8.6500 8.6500 9.5049 9.5049 10.9005 10.9006 10.9703 10.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1668 0.1668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2549-1.8791 ( 3833 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4221 -8.4221 -8.3577 -8.3577 1.4065 1.4065 1.7097 1.7097 2.8455 2.8455 3.0420 3.0420 3.1277 3.1277 3.2851 3.2851 3.4943 3.4943 3.5476 3.5476 7.1251 7.1251 8.9526 8.9526 9.5411 9.5411 10.4666 10.4667 10.6369 10.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2549-1.5004 ( 3822 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8393 -20.8393 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4242 -8.4242 -8.3576 -8.3576 1.5647 1.5647 1.9512 1.9512 2.7338 2.7338 2.8979 2.8979 3.0333 3.0333 3.1330 3.1330 3.4339 3.4339 3.5415 3.5415 7.2014 7.2014 9.5583 9.5583 9.5812 9.5812 9.8133 9.8133 10.3119 10.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2549-1.1217 ( 3836 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4224 -8.4224 -8.3573 -8.3573 1.3670 1.3670 1.7782 1.7782 2.7283 2.7283 3.0682 3.0682 3.2380 3.2380 3.3093 3.3093 3.3823 3.3823 3.5974 3.5974 7.0891 7.0891 8.9481 8.9481 9.5455 9.5455 10.4776 10.4778 10.6034 10.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2549-0.7430 ( 3841 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3791 -20.3791 -20.2963 -20.2963 -20.2460 -20.2460 -8.4179 -8.4179 -8.3599 -8.3599 1.2317 1.2317 1.6421 1.6421 2.8272 2.8272 2.8991 2.8991 3.2382 3.2382 3.5292 3.5292 3.5815 3.5815 3.7241 3.7241 6.9721 6.9721 8.6279 8.6279 9.5331 9.5331 10.9029 10.9029 10.9703 10.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5043 0.5043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2305 0.7285 ( 3826 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4017 -20.4017 -20.3791 -20.3791 -20.2962 -20.2962 -20.2460 -20.2460 -8.4175 -8.4175 -8.3603 -8.3603 1.2251 1.2251 1.6586 1.6586 2.7994 2.7994 2.8941 2.8941 3.2405 3.2405 3.5552 3.5552 3.5839 3.5839 3.7221 3.7221 6.9592 6.9592 8.6234 8.6234 9.5392 9.5392 10.9035 10.9035 10.9703 10.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5860 0.5860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2305 1.1072 ( 3835 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4219 -8.4219 -8.3579 -8.3579 1.3630 1.3630 1.8027 1.8027 2.6590 2.6590 3.0521 3.0521 3.2553 3.2553 3.3269 3.3269 3.4258 3.4258 3.5952 3.5952 7.0678 7.0678 8.9484 8.9484 9.5364 9.5364 10.4939 10.4939 10.5733 10.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2305 1.4860 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4243 -8.4243 -8.3574 -8.3574 1.5689 1.5689 1.9586 1.9586 2.6365 2.6365 2.9153 2.9153 3.0632 3.0632 3.2183 3.2183 3.3973 3.3973 3.5389 3.5389 7.1891 7.1891 9.5527 9.5527 9.5895 9.5895 9.8130 9.8130 10.2379 10.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2305 1.8647 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4214 -8.4214 -8.3584 -8.3584 1.4196 1.4196 1.7026 1.7026 2.8055 2.8055 2.9942 2.9942 3.1485 3.1485 3.3568 3.3568 3.4951 3.4951 3.5430 3.5430 7.1190 7.1190 8.9547 8.9547 9.5295 9.5295 10.4713 10.4713 10.6305 10.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2305-0.7864 ( 3838 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3791 -20.3791 -20.2963 -20.2963 -20.2460 -20.2460 -8.4201 -8.4201 -8.3577 -8.3577 1.2832 1.2832 1.5389 1.5389 2.9263 2.9263 3.0678 3.0678 3.2068 3.2068 3.3163 3.3163 3.5650 3.5650 3.7384 3.7384 7.0469 7.0469 8.6546 8.6546 9.4992 9.4992 10.9001 10.9001 10.9702 10.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1248 0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5626 0.5464 ( 3835 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4219 -8.4219 -8.3579 -8.3579 1.3630 1.3630 1.8027 1.8027 2.6590 2.6590 3.0521 3.0521 3.2553 3.2553 3.3269 3.3269 3.4258 3.4258 3.5952 3.5952 7.0678 7.0678 8.9484 8.9484 9.5364 9.5364 10.4939 10.4939 10.5733 10.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5626 0.9251 ( 3849 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8703 -20.8703 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5172 -8.5172 -8.4175 -8.4175 1.2540 1.2540 1.8867 1.8867 2.3863 2.3863 3.0838 3.0838 3.3876 3.3876 3.6336 3.6336 3.6559 3.6559 3.7939 3.7939 7.2093 7.2093 8.7695 8.7695 9.4365 9.4365 10.5191 10.5192 10.5741 10.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5626 1.3038 ( 3858 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5805 -8.5805 -8.4640 -8.4640 1.2730 1.2730 2.1476 2.1476 2.3101 2.3101 2.9924 2.9924 3.4183 3.4183 3.5271 3.5271 3.7832 3.7832 3.8555 3.8555 7.4272 7.4272 9.1581 9.1581 9.4419 9.4419 9.8695 9.8695 10.0400 10.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5626 1.6826 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5782 -8.5782 -8.4664 -8.4664 1.3021 1.3021 2.0972 2.0972 2.3419 2.3419 2.8903 2.8903 3.4895 3.4895 3.5380 3.5380 3.8046 3.8046 3.8489 3.8489 7.4339 7.4339 9.1777 9.1777 9.4066 9.4066 9.8237 9.8237 10.1588 10.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5626-0.9685 ( 3846 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5146 -8.5146 -8.4201 -8.4201 1.2924 1.2924 1.8019 1.8019 2.5527 2.5527 2.8491 2.8491 3.4241 3.4241 3.6367 3.6367 3.7139 3.7139 3.8066 3.8066 7.2482 7.2482 8.7908 8.7908 9.4241 9.4241 10.4435 10.4436 10.5682 10.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5626-0.5898 ( 3833 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4221 -8.4221 -8.3577 -8.3577 1.4065 1.4065 1.7097 1.7097 2.8455 2.8455 3.0420 3.0420 3.1277 3.1277 3.2851 3.2851 3.4943 3.4943 3.5476 3.5476 7.1251 7.1251 8.9526 8.9526 9.5411 9.5411 10.4666 10.4666 10.6369 10.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5626-0.2111 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3482 -8.3482 -8.3225 -8.3225 1.7524 1.7524 1.9372 1.9372 2.5269 2.5269 2.7754 2.7754 3.0878 3.0878 3.1435 3.1435 3.3041 3.3041 3.3874 3.3874 7.1127 7.1127 9.5096 9.5096 9.6733 9.6733 10.3209 10.3209 10.5407 10.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.5626 0.1677 ( 3824 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3489 -8.3489 -8.3219 -8.3219 1.7040 1.7040 1.9864 1.9864 2.6427 2.6427 2.7170 2.7170 3.0015 3.0015 3.0484 3.0484 3.3903 3.3903 3.4327 3.4327 7.0916 7.0916 9.5429 9.5429 9.6566 9.6566 10.2365 10.2365 10.5387 10.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8946 0.3643 ( 3838 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8686 -20.8686 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4243 -8.4243 -8.3574 -8.3574 1.5689 1.5689 1.9586 1.9586 2.6365 2.6365 2.9153 2.9153 3.0632 3.0632 3.2183 3.2183 3.3973 3.3973 3.5389 3.5389 7.1891 7.1891 9.5527 9.5527 9.5895 9.5895 9.8130 9.8130 10.2379 10.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8946 0.7430 ( 3858 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8665 -20.8665 -20.8106 -20.8106 -20.3987 -20.3987 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5805 -8.5805 -8.4640 -8.4640 1.2730 1.2730 2.1476 2.1476 2.3101 2.3101 2.9924 2.9924 3.4183 3.4183 3.5271 3.5271 3.7832 3.7832 3.8555 3.8555 7.4272 7.4272 9.1581 9.1581 9.4419 9.4419 9.8695 9.8695 10.0400 10.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8946 1.1217 ( 3850 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8620 -20.8620 -20.7821 -20.7821 -20.3921 -20.3921 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7228 -8.7228 -8.5775 -8.5775 0.9859 0.9859 2.0397 2.0397 2.5230 2.5230 3.0248 3.0248 3.7554 3.7554 3.8248 3.8248 3.9630 3.9630 4.2481 4.2481 7.7909 7.7909 9.0739 9.0739 9.2100 9.2100 9.8165 9.8165 10.0098 10.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8946 1.5004 ( 3864 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7770 -8.7770 -8.6276 -8.6276 0.8898 0.8898 1.8713 1.8713 2.7695 2.7695 3.1676 3.1676 3.8060 3.8060 3.8467 3.8467 4.1045 4.1045 4.3287 4.3287 7.9792 7.9792 9.1553 9.1553 9.3760 9.3760 9.5057 9.5057 9.7501 9.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8946-1.1506 ( 3868 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8621 -20.8621 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7193 -8.7193 -8.5813 -8.5813 1.0220 1.0220 1.9822 1.9822 2.5094 2.5094 2.9937 2.9937 3.8136 3.8136 3.9073 3.9073 3.9648 3.9648 4.1769 4.1769 7.7812 7.7812 9.1031 9.1031 9.2178 9.2178 9.7619 9.7619 10.0213 10.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8946-0.7719 ( 3839 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5783 -8.5783 -8.4663 -8.4663 1.2813 1.2813 2.1278 2.1278 2.3763 2.3763 2.8740 2.8740 3.4528 3.4528 3.5162 3.5162 3.8098 3.8098 3.8664 3.8664 7.4457 7.4457 9.1695 9.1695 9.4212 9.4212 9.8234 9.8234 10.1468 10.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8946-0.3932 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8151 -41.8151 -20.8685 -20.8685 -20.8394 -20.8394 -20.4081 -20.4081 -20.3574 -20.3574 -20.3111 -20.3111 -20.2633 -20.2633 -8.4241 -8.4241 -8.3577 -8.3577 1.5630 1.5630 1.9485 1.9485 2.7875 2.7875 2.9300 2.9300 2.9545 2.9545 3.1116 3.1116 3.4560 3.4560 3.5348 3.5348 7.2065 7.2065 9.5612 9.5612 9.5764 9.5764 9.8156 9.8156 10.3438 10.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8946-0.0145 ( 3826 PWs) bands (ev): -41.8218 -41.8218 -41.8167 -41.8167 -20.8661 -20.8661 -20.8538 -20.8538 -20.4156 -20.4156 -20.3572 -20.3572 -20.3237 -20.3237 -20.2749 -20.2749 -8.3482 -8.3482 -8.3225 -8.3225 1.7524 1.7524 1.9372 1.9372 2.5269 2.5269 2.7754 2.7754 3.0878 3.0878 3.1435 3.1435 3.3041 3.3041 3.3874 3.3874 7.1127 7.1127 9.5096 9.5096 9.6733 9.6733 10.3209 10.3209 10.5406 10.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2267 0.1821 ( 3824 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4214 -8.4214 -8.3584 -8.3584 1.4196 1.4196 1.7026 1.7026 2.8055 2.8055 2.9942 2.9942 3.1485 3.1485 3.3568 3.3568 3.4951 3.4951 3.5430 3.5430 7.1190 7.1190 8.9547 8.9547 9.5295 9.5295 10.4713 10.4713 10.6305 10.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2267 0.5609 ( 3854 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3419 -20.3419 -20.2850 -20.2850 -20.2401 -20.2401 -8.5782 -8.5782 -8.4664 -8.4664 1.3021 1.3021 2.0972 2.0972 2.3419 2.3419 2.8903 2.8903 3.4895 3.4895 3.5380 3.5380 3.8046 3.8046 3.8489 3.8489 7.4339 7.4339 9.1777 9.1777 9.4066 9.4066 9.8237 9.8237 10.1588 10.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2267 0.9396 ( 3864 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7770 -8.7770 -8.6276 -8.6276 0.8898 0.8898 1.8713 1.8713 2.7695 2.7695 3.1676 3.1676 3.8060 3.8060 3.8467 3.8467 4.1045 4.1045 4.3287 4.3287 7.9792 7.9792 9.1553 9.1553 9.3760 9.3760 9.5057 9.5057 9.7501 9.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2267 1.3183 ( 3868 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2691 -20.2691 -20.2299 -20.2299 -20.2045 -20.2045 -8.9065 -8.9065 -8.7440 -8.7440 0.5863 0.5863 1.5214 1.5214 3.3913 3.3913 3.6231 3.6231 4.0061 4.0061 4.1003 4.1003 4.1854 4.1854 4.5626 4.5626 8.5363 8.5363 9.0537 9.0537 9.2991 9.2991 9.4472 9.4472 9.5969 9.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2267-1.3328 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9053 -8.9053 -8.7453 -8.7453 0.5995 0.5995 1.4967 1.4967 3.4077 3.4077 3.6082 3.6082 4.0176 4.0176 4.0947 4.0947 4.2487 4.2487 4.5016 4.5016 8.5323 8.5323 9.0520 9.0520 9.3170 9.3170 9.4315 9.4315 9.6111 9.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2267-0.9540 ( 3866 PWs) bands (ev): -41.8488 -41.8488 -41.8187 -41.8187 -20.8601 -20.8601 -20.7700 -20.7700 -20.3884 -20.3884 -20.3019 -20.3019 -20.2500 -20.2500 -20.2226 -20.2226 -8.7755 -8.7755 -8.6293 -8.6293 0.9053 0.9053 1.8331 1.8331 2.7967 2.7967 3.1660 3.1660 3.8045 3.8045 3.8435 3.8435 4.1291 4.1291 4.3053 4.3053 7.9852 7.9852 9.1471 9.1471 9.3887 9.3887 9.4893 9.4893 9.7564 9.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2267-0.5753 ( 3839 PWs) bands (ev): -41.8373 -41.8373 -41.8157 -41.8157 -20.8664 -20.8664 -20.8106 -20.8106 -20.3986 -20.3986 -20.3418 -20.3418 -20.2849 -20.2849 -20.2401 -20.2401 -8.5783 -8.5783 -8.4663 -8.4663 1.2813 1.2813 2.1278 2.1278 2.3763 2.3763 2.8740 2.8740 3.4528 3.4528 3.5162 3.5162 3.8098 3.8098 3.8664 3.8664 7.4457 7.4457 9.1695 9.1695 9.4212 9.4212 9.8234 9.8234 10.1468 10.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2267-0.1966 ( 3833 PWs) bands (ev): -41.8276 -41.8276 -41.8152 -41.8152 -20.8706 -20.8706 -20.8448 -20.8448 -20.4054 -20.4054 -20.3691 -20.3691 -20.3025 -20.3025 -20.2544 -20.2544 -8.4221 -8.4221 -8.3577 -8.3577 1.4065 1.4065 1.7097 1.7097 2.8455 2.8455 3.0420 3.0420 3.1277 3.1277 3.2851 3.2851 3.4943 3.4943 3.5476 3.5476 7.1251 7.1251 8.9526 8.9526 9.5411 9.5411 10.4666 10.4666 10.6369 10.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0977 1.4570 ( 3838 PWs) bands (ev): -41.8275 -41.8275 -41.8152 -41.8152 -20.8724 -20.8724 -20.8504 -20.8504 -20.4018 -20.4018 -20.3791 -20.3791 -20.2963 -20.2963 -20.2460 -20.2460 -8.4201 -8.4201 -8.3577 -8.3577 1.2832 1.2832 1.5389 1.5389 2.9263 2.9263 3.0678 3.0678 3.2068 3.2068 3.3163 3.3163 3.5650 3.5650 3.7384 3.7384 7.0469 7.0469 8.6546 8.6546 9.4992 9.4992 10.9001 10.9001 10.9702 10.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1248 0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0977 1.8358 ( 3846 PWs) bands (ev): -41.8335 -41.8335 -41.8152 -41.8152 -20.8702 -20.8702 -20.8271 -20.8271 -20.4015 -20.4015 -20.3579 -20.3579 -20.2897 -20.2897 -20.2387 -20.2387 -8.5146 -8.5146 -8.4201 -8.4201 1.2924 1.2924 1.8019 1.8019 2.5527 2.5527 2.8491 2.8491 3.4241 3.4241 3.6367 3.6367 3.7139 3.7139 3.8066 3.8066 7.2482 7.2482 8.7908 8.7908 9.4241 9.4241 10.4435 10.4435 10.5679 10.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0977 2.2145 ( 3868 PWs) bands (ev): -41.8456 -41.8456 -41.8177 -41.8177 -20.8621 -20.8621 -20.7821 -20.7821 -20.3922 -20.3922 -20.3146 -20.3146 -20.2616 -20.2616 -20.2244 -20.2244 -8.7193 -8.7193 -8.5813 -8.5813 1.0220 1.0220 1.9822 1.9822 2.5094 2.5094 2.9937 2.9937 3.8136 3.8136 3.9073 3.9073 3.9648 3.9648 4.1769 4.1769 7.7812 7.7812 9.1031 9.1031 9.2178 9.2178 9.7619 9.7619 10.0213 10.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0977 2.5932 ( 3866 PWs) bands (ev): -41.8564 -41.8564 -41.8215 -41.8215 -20.8578 -20.8578 -20.7443 -20.7443 -20.3801 -20.3801 -20.2690 -20.2690 -20.2299 -20.2299 -20.2045 -20.2045 -8.9053 -8.9053 -8.7453 -8.7453 0.5995 0.5995 1.4967 1.4967 3.4077 3.4077 3.6082 3.6082 4.0176 4.0176 4.0947 4.0947 4.2487 4.2487 4.5016 4.5016 8.5323 8.5323 9.0520 9.0520 9.3170 9.3170 9.4315 9.4315 9.6111 9.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0977-0.0578 ( 3836 PWs) bands (ev): -41.8606 -41.8606 -41.8232 -41.8232 -20.8574 -20.8574 -20.7303 -20.7303 -20.3747 -20.3747 -20.2437 -20.2437 -20.2286 -20.2286 -20.1871 -20.1871 -8.9782 -8.9782 -8.8135 -8.8135 0.4250 0.4250 1.3008 1.3008 4.0700 4.0700 4.0760 4.0760 4.1592 4.1592 4.1882 4.1882 4.2038 4.2038 4.2900 4.2900 9.0257 9.0257 9.0368 9.0368 9.2451 9.2451 9.4555 9.4555 9.4564 9.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6281 ev ! total energy = -267.91705988 Ry Harris-Foulkes estimate = -267.91705988 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.79024269 Ry hartree contribution = 70.82775628 Ry xc contribution = -58.31084535 Ry ewald contribution = -161.64367324 Ry smearing contrib. (-TS) = -0.00005488 Ry convergence has been achieved in 11 iterations Writing output data file ScHCl.save init_run : 30.15s CPU 30.59s WALL ( 1 calls) electrons : 1148.86s CPU 1163.12s WALL ( 1 calls) Called by init_run: wfcinit : 29.61s CPU 29.89s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 877.27s CPU 890.45s WALL ( 12 calls) sum_band : 269.66s CPU 270.52s WALL ( 12 calls) v_of_rho : 0.42s CPU 0.42s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.39s CPU 0.39s WALL ( 12 calls) newd : 1.18s CPU 1.21s WALL ( 12 calls) mix_rho : 0.16s CPU 0.16s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.10s CPU 1.21s WALL ( 6500 calls) cegterg : 863.88s CPU 868.46s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 13.34s CPU 13.40s WALL ( 3120 calls) addusdens : 0.93s CPU 0.95s WALL ( 12 calls) Called by *egterg: h_psi : 778.55s CPU 782.54s WALL ( 14978 calls) s_psi : 11.11s CPU 10.88s WALL ( 14978 calls) g_psi : 0.37s CPU 0.38s WALL ( 11598 calls) cdiaghg : 75.52s CPU 76.39s WALL ( 14458 calls) cegterg:over : 9.06s CPU 9.07s WALL ( 11598 calls) cegterg:upda : 8.05s CPU 8.15s WALL ( 11598 calls) cegterg:last : 2.15s CPU 2.21s WALL ( 3140 calls) cdiaghg:chol : 4.62s CPU 4.59s WALL ( 14458 calls) cdiaghg:inve : 2.65s CPU 2.73s WALL ( 14458 calls) cdiaghg:para : 4.51s CPU 4.33s WALL ( 28916 calls) Called by h_psi: h_psi:vloc : 750.22s CPU 753.77s WALL ( 14978 calls) h_psi:vnl : 27.84s CPU 28.32s WALL ( 14978 calls) add_vuspsi : 13.07s CPU 13.37s WALL ( 14978 calls) General routines calbec : 19.18s CPU 19.30s WALL ( 18098 calls) fft : 0.62s CPU 0.66s WALL ( 366 calls) ffts : 0.09s CPU 0.06s WALL ( 96 calls) fftw : 784.74s CPU 788.19s WALL ( 1998256 calls) interpolate : 0.26s CPU 0.26s WALL ( 96 calls) Parallel routines fft_scatter : 152.41s CPU 152.63s WALL ( 1998718 calls) PWSCF : 19m50.17s CPU 20m21.16s WALL This run was terminated on: 17:23: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=