Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:36 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 49 33 10 1058 566 102 Max 50 34 11 1062 585 106 Sum 1775 1191 379 38129 20791 3735 bravais-lattice index = 14 lattice parameter (alat) = 11.9238 a.u. unit-cell volume = 492.9182 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 11.923831 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.821129 celldm(5)= 0.821129 celldm(6)= 0.821129 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.821129 0.570743 0.000000 ) a(3) = ( 0.821129 0.257342 0.509433 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.438703 -0.885082 ) b(2) = ( 0.000000 1.752103 -0.885082 ) b(3) = ( 0.000000 0.000000 1.962966 ) PseudoPot. # 1 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 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Cl 7.00 35.45300 Cl( 1.00) Zn 12.00 65.40900 Zn( 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 0.2453708), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4907415), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7361123), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.9814831), wk = 0.0019531 k( 6) = ( 0.0000000 0.2190129 -0.1106352), wk = 0.0039062 k( 7) = ( 0.0000000 0.2190129 0.1347355), wk = 0.0039062 k( 8) = ( 0.0000000 0.2190129 0.3801063), wk = 0.0039062 k( 9) = ( 0.0000000 0.2190129 0.6254771), wk = 0.0039062 k( 10) = ( 0.0000000 0.2190129 -1.0921183), wk = 0.0039062 k( 11) = ( 0.0000000 0.2190129 -0.8467476), wk = 0.0039062 k( 12) = ( 0.0000000 0.2190129 -0.6013768), wk = 0.0039062 k( 13) = ( 0.0000000 0.2190129 -0.3560060), wk = 0.0039062 k( 14) = ( 0.0000000 0.4380258 -0.2212705), wk = 0.0039062 k( 15) = ( 0.0000000 0.4380258 0.0241003), wk = 0.0039062 k( 16) = ( 0.0000000 0.4380258 0.2694710), wk = 0.0039062 k( 17) = ( 0.0000000 0.4380258 0.5148418), wk = 0.0039062 k( 18) = ( 0.0000000 0.4380258 -1.2027536), wk = 0.0039062 k( 19) = ( 0.0000000 0.4380258 -0.9573828), wk = 0.0039062 k( 20) = ( 0.0000000 0.4380258 -0.7120120), wk = 0.0039062 k( 21) = ( 0.0000000 0.4380258 -0.4666413), wk = 0.0039062 k( 22) = ( 0.0000000 0.6570387 -0.3319057), wk = 0.0039062 k( 23) = ( 0.0000000 0.6570387 -0.0865350), wk = 0.0039062 k( 24) = ( 0.0000000 0.6570387 0.1588358), wk = 0.0039062 k( 25) = ( 0.0000000 0.6570387 0.4042066), wk = 0.0039062 k( 26) = ( 0.0000000 0.6570387 -1.3133888), wk = 0.0039062 k( 27) = ( 0.0000000 0.6570387 -1.0680181), wk = 0.0039062 k( 28) = ( 0.0000000 0.6570387 -0.8226473), wk = 0.0039062 k( 29) = ( 0.0000000 0.6570387 -0.5772765), wk = 0.0039062 k( 30) = ( 0.0000000 -0.8760517 0.4425410), wk = 0.0019531 k( 31) = ( 0.0000000 -0.8760517 0.6879118), wk = 0.0039062 k( 32) = ( 0.0000000 -0.8760517 0.9332825), wk = 0.0039062 k( 33) = ( 0.0000000 -0.8760517 1.1786533), wk = 0.0039062 k( 34) = ( 0.0000000 -0.8760517 -0.5389421), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1798379 -0.1106352), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1798379 0.1347355), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1798379 0.3801063), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1798379 0.6254771), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1798379 -1.0921183), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1798379 -0.8467476), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1798379 -0.6013768), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1798379 -0.3560060), wk = 0.0039062 k( 43) = ( 0.1250000 0.0391751 -0.2212705), wk = 0.0039062 k( 44) = ( 0.1250000 0.0391751 0.0241003), wk = 0.0039062 k( 45) = ( 0.1250000 0.0391751 0.2694710), wk = 0.0039062 k( 46) = ( 0.1250000 0.0391751 0.5148418), wk = 0.0039062 k( 47) = ( 0.1250000 0.0391751 -1.2027536), wk = 0.0039062 k( 48) = ( 0.1250000 0.0391751 -0.9573828), wk = 0.0039062 k( 49) = ( 0.1250000 0.0391751 -0.7120120), wk = 0.0039062 k( 50) = ( 0.1250000 0.0391751 -0.4666413), wk = 0.0039062 k( 51) = ( 0.1250000 0.2581880 -0.3319057), wk = 0.0039062 k( 52) = ( 0.1250000 0.2581880 -0.0865350), wk = 0.0039062 k( 53) = ( 0.1250000 0.2581880 0.1588358), wk = 0.0039062 k( 54) = ( 0.1250000 0.2581880 0.4042066), wk = 0.0039062 k( 55) = ( 0.1250000 0.2581880 -1.3133888), wk = 0.0039062 k( 56) = ( 0.1250000 0.2581880 -1.0680181), wk = 0.0039062 k( 57) = ( 0.1250000 0.2581880 -0.8226473), wk = 0.0039062 k( 58) = ( 0.1250000 0.2581880 -0.5772765), wk = 0.0039062 k( 59) = ( 0.1250000 0.4772009 -0.4425410), wk = 0.0039062 k( 60) = ( 0.1250000 0.4772009 -0.1971702), wk = 0.0039062 k( 61) = ( 0.1250000 0.4772009 0.0482005), wk = 0.0039062 k( 62) = ( 0.1250000 0.4772009 0.2935713), wk = 0.0039062 k( 63) = ( 0.1250000 0.4772009 -1.4240241), wk = 0.0039062 k( 64) = ( 0.1250000 0.4772009 -1.1786533), wk = 0.0039062 k( 65) = ( 0.1250000 0.4772009 -0.9332825), wk = 0.0039062 k( 66) = ( 0.1250000 0.4772009 -0.6879118), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0558895 0.3319057), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0558895 0.5772765), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0558895 0.8226473), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0558895 1.0680181), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0558895 -0.6495773), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0558895 -0.4042066), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0558895 -0.1588358), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0558895 0.0865350), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8368766 0.2212705), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8368766 0.4666413), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8368766 0.7120120), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8368766 0.9573828), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8368766 -0.7602126), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8368766 -0.5148418), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8368766 -0.2694710), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8368766 -0.0241003), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6178637 0.1106352), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6178637 0.3560060), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6178637 0.6013768), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6178637 0.8467476), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6178637 -0.8708478), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6178637 -0.6254771), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6178637 -0.3801063), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6178637 -0.1347355), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3988508 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3988508 0.2453708), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3988508 0.4907415), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3988508 0.7361123), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3988508 -0.9814831), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3988508 -0.7361123), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3988508 -0.4907415), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3988508 -0.2453708), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3596757 -0.2212705), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3596757 0.0241003), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3596757 0.2694710), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3596757 0.5148418), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3596757 -1.2027536), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3596757 -0.9573828), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3596757 -0.7120120), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3596757 -0.4666413), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1406628 -0.3319057), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1406628 -0.0865350), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1406628 0.1588358), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1406628 0.4042066), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1406628 -1.3133888), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1406628 -1.0680181), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1406628 -0.8226473), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1406628 -0.5772765), wk = 0.0039062 k( 115) = ( 0.2500000 0.0783501 -0.4425410), wk = 0.0039062 k( 116) = ( 0.2500000 0.0783501 -0.1971702), wk = 0.0039062 k( 117) = ( 0.2500000 0.0783501 0.0482005), wk = 0.0039062 k( 118) = ( 0.2500000 0.0783501 0.2935713), wk = 0.0039062 k( 119) = ( 0.2500000 0.0783501 -1.4240241), wk = 0.0039062 k( 120) = ( 0.2500000 0.0783501 -1.1786533), wk = 0.0039062 k( 121) = ( 0.2500000 0.0783501 -0.9332825), wk = 0.0039062 k( 122) = ( 0.2500000 0.0783501 -0.6879118), wk = 0.0039062 k( 123) = ( 0.2500000 0.2973630 -0.5531762), wk = 0.0039062 k( 124) = ( 0.2500000 0.2973630 -0.3078055), wk = 0.0039062 k( 125) = ( 0.2500000 0.2973630 -0.0624347), wk = 0.0039062 k( 126) = ( 0.2500000 0.2973630 0.1829361), wk = 0.0039062 k( 127) = ( 0.2500000 0.2973630 -1.5346593), wk = 0.0039062 k( 128) = ( 0.2500000 0.2973630 -1.2892886), wk = 0.0039062 k( 129) = ( 0.2500000 0.2973630 -1.0439178), wk = 0.0039062 k( 130) = ( 0.2500000 0.2973630 -0.7985470), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2357274 0.2212705), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2357274 0.4666413), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2357274 0.7120120), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2357274 0.9573828), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2357274 -0.7602126), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2357274 -0.5148418), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2357274 -0.2694710), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2357274 -0.0241003), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0167145 0.1106352), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0167145 0.3560060), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0167145 0.6013768), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0167145 0.8467476), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0167145 -0.8708478), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0167145 -0.6254771), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0167145 -0.3801063), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0167145 -0.1347355), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7977016 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7977016 0.2453708), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7977016 0.4907415), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7977016 0.7361123), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7977016 -0.9814831), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7977016 -0.7361123), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7977016 -0.4907415), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7977016 -0.2453708), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5786886 -0.1106352), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5786886 0.1347355), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5786886 0.3801063), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5786886 0.6254771), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5786886 -1.0921183), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5786886 -0.8467476), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5786886 -0.6013768), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5786886 -0.3560060), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5395136 -0.3319057), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5395136 -0.0865350), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5395136 0.1588358), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5395136 0.4042066), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5395136 -1.3133888), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5395136 -1.0680181), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5395136 -0.8226473), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5395136 -0.5772765), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3205007 -0.4425410), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3205007 -0.1971702), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3205007 0.0482005), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3205007 0.2935713), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3205007 -1.4240241), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3205007 -1.1786533), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3205007 -0.9332825), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3205007 -0.6879118), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1014878 -0.5531762), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1014878 -0.3078055), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1014878 -0.0624347), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1014878 0.1829361), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1014878 -1.5346593), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1014878 -1.2892886), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1014878 -1.0439178), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1014878 -0.7985470), wk = 0.0039062 k( 187) = ( 0.3750000 0.1175252 -0.6638115), wk = 0.0039062 k( 188) = ( 0.3750000 0.1175252 -0.4184407), wk = 0.0039062 k( 189) = ( 0.3750000 0.1175252 -0.1730700), wk = 0.0039062 k( 190) = ( 0.3750000 0.1175252 0.0723008), wk = 0.0039062 k( 191) = ( 0.3750000 0.1175252 -1.6452946), wk = 0.0039062 k( 192) = ( 0.3750000 0.1175252 -1.3999238), wk = 0.0039062 k( 193) = ( 0.3750000 0.1175252 -1.1545530), wk = 0.0039062 k( 194) = ( 0.3750000 0.1175252 -0.9091823), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4155652 0.1106352), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4155652 0.3560060), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4155652 0.6013768), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4155652 0.8467476), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4155652 -0.8708478), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4155652 -0.6254771), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4155652 -0.3801063), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4155652 -0.1347355), wk = 0.0039062 k( 203) = ( 0.3750000 -1.1965523 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.1965523 0.2453708), wk = 0.0039062 k( 205) = ( 0.3750000 -1.1965523 0.4907415), wk = 0.0039062 k( 206) = ( 0.3750000 -1.1965523 0.7361123), wk = 0.0039062 k( 207) = ( 0.3750000 -1.1965523 -0.9814831), wk = 0.0039062 k( 208) = ( 0.3750000 -1.1965523 -0.7361123), wk = 0.0039062 k( 209) = ( 0.3750000 -1.1965523 -0.4907415), wk = 0.0039062 k( 210) = ( 0.3750000 -1.1965523 -0.2453708), wk = 0.0039062 k( 211) = ( 0.3750000 -0.9775394 -0.1106352), wk = 0.0039062 k( 212) = ( 0.3750000 -0.9775394 0.1347355), wk = 0.0039062 k( 213) = ( 0.3750000 -0.9775394 0.3801063), wk = 0.0039062 k( 214) = ( 0.3750000 -0.9775394 0.6254771), wk = 0.0039062 k( 215) = ( 0.3750000 -0.9775394 -1.0921183), wk = 0.0039062 k( 216) = ( 0.3750000 -0.9775394 -0.8467476), wk = 0.0039062 k( 217) = ( 0.3750000 -0.9775394 -0.6013768), wk = 0.0039062 k( 218) = ( 0.3750000 -0.9775394 -0.3560060), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7585265 -0.2212705), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7585265 0.0241003), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7585265 0.2694710), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7585265 0.5148418), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7585265 -1.2027536), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7585265 -0.9573828), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7585265 -0.7120120), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7585265 -0.4666413), wk = 0.0039062 k( 227) = ( -0.5000000 0.7193514 0.4425410), wk = 0.0019531 k( 228) = ( -0.5000000 0.7193514 0.6879118), wk = 0.0039062 k( 229) = ( -0.5000000 0.7193514 0.9332825), wk = 0.0039062 k( 230) = ( -0.5000000 0.7193514 1.1786533), wk = 0.0039062 k( 231) = ( -0.5000000 0.7193514 -0.5389421), wk = 0.0019531 k( 232) = ( -0.5000000 0.9383644 0.3319057), wk = 0.0039062 k( 233) = ( -0.5000000 0.9383644 0.5772765), wk = 0.0039062 k( 234) = ( -0.5000000 0.9383644 0.8226473), wk = 0.0039062 k( 235) = ( -0.5000000 0.9383644 1.0680181), wk = 0.0039062 k( 236) = ( -0.5000000 0.9383644 -0.6495773), wk = 0.0039062 k( 237) = ( -0.5000000 0.9383644 -0.4042066), wk = 0.0039062 k( 238) = ( -0.5000000 0.9383644 -0.1588358), wk = 0.0039062 k( 239) = ( -0.5000000 0.9383644 0.0865350), wk = 0.0039062 k( 240) = ( -0.5000000 1.1573773 0.2212705), wk = 0.0039062 k( 241) = ( -0.5000000 1.1573773 0.4666413), wk = 0.0039062 k( 242) = ( -0.5000000 1.1573773 0.7120120), wk = 0.0039062 k( 243) = ( -0.5000000 1.1573773 0.9573828), wk = 0.0039062 k( 244) = ( -0.5000000 1.1573773 -0.7602126), wk = 0.0039062 k( 245) = ( -0.5000000 1.1573773 -0.5148418), wk = 0.0039062 k( 246) = ( -0.5000000 1.1573773 -0.2694710), wk = 0.0039062 k( 247) = ( -0.5000000 1.1573773 -0.0241003), wk = 0.0039062 k( 248) = ( -0.5000000 1.3763902 0.1106352), wk = 0.0039062 k( 249) = ( -0.5000000 1.3763902 0.3560060), wk = 0.0039062 k( 250) = ( -0.5000000 1.3763902 0.6013768), wk = 0.0039062 k( 251) = ( -0.5000000 1.3763902 0.8467476), wk = 0.0039062 k( 252) = ( -0.5000000 1.3763902 -0.8708478), wk = 0.0039062 k( 253) = ( -0.5000000 1.3763902 -0.6254771), wk = 0.0039062 k( 254) = ( -0.5000000 1.3763902 -0.3801063), wk = 0.0039062 k( 255) = ( -0.5000000 1.3763902 -0.1347355), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1567002 0.8850820), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1567002 1.1304528), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1567002 1.3758235), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1567002 1.6211943), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1567002 -0.0964011), 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: 38129 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 20791 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 166, 34) NL pseudopotentials 0.13 Mb ( 83, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1059) G-vector shells 0.01 Mb ( 873) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 166, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 25.99657, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 2.4 total cpu time spent up to now is 50.0 secs total energy = -217.71968911 Ry Harris-Foulkes estimate = -217.76888344 Ry estimated scf accuracy < 0.08338453 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.6 secs total energy = -217.73786769 Ry Harris-Foulkes estimate = -217.75967471 Ry estimated scf accuracy < 0.04036879 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.2 total cpu time spent up to now is 94.9 secs total energy = -217.74714438 Ry Harris-Foulkes estimate = -217.74812210 Ry estimated scf accuracy < 0.00203930 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-06, avg # of iterations = 3.7 total cpu time spent up to now is 121.6 secs total energy = -217.74768312 Ry Harris-Foulkes estimate = -217.74795290 Ry estimated scf accuracy < 0.00059343 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 2.2 total cpu time spent up to now is 143.0 secs total energy = -217.74782464 Ry Harris-Foulkes estimate = -217.74783970 Ry estimated scf accuracy < 0.00003847 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.7 total cpu time spent up to now is 166.3 secs total energy = -217.74783389 Ry Harris-Foulkes estimate = -217.74783382 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 2.6 total cpu time spent up to now is 189.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -11.8073 -11.8073 -11.1349 -11.1349 -3.2926 -3.2926 -3.2697 -3.2697 -3.0193 -3.0193 -2.8439 -2.8439 -2.8418 -2.8418 -1.3794 -1.3794 1.3720 1.3720 1.4773 1.4773 1.5052 1.5052 1.5767 1.5767 1.7104 1.7104 4.8993 4.8993 8.1066 8.1066 10.4814 10.4814 10.5831 10.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2454 ( 2588 PWs) bands (ev): -11.7365 -11.7365 -11.1178 -11.1178 -3.2822 -3.2822 -3.2493 -3.2493 -2.9942 -2.9942 -2.8489 -2.8489 -2.8370 -2.8370 -1.3260 -1.3260 0.8858 0.8858 1.1918 1.1918 1.2917 1.2917 1.5431 1.5431 1.6970 1.6970 5.3790 5.3790 8.5958 8.5958 9.8848 9.8848 10.7214 10.7214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4907 ( 2602 PWs) bands (ev): -11.5507 -11.5507 -11.0827 -11.0827 -3.2670 -3.2670 -3.2031 -3.2031 -2.9520 -2.9520 -2.8488 -2.8488 -2.8178 -2.8178 -1.2261 -1.2261 0.0848 0.0848 0.5197 0.5197 0.9876 0.9876 1.4729 1.4729 1.5604 1.5604 5.9732 5.9732 9.0460 9.0460 9.9830 9.9830 11.0661 11.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7361 ( 2603 PWs) bands (ev): -11.3245 -11.3245 -11.0751 -11.0751 -3.2618 -3.2618 -3.1691 -3.1691 -2.9569 -2.9569 -2.8166 -2.8166 -2.7826 -2.7826 -1.2952 -1.2952 -0.4538 -0.4538 0.2160 0.2160 0.7301 0.7301 1.2593 1.2593 1.4145 1.4145 6.0004 6.0004 9.1051 9.1051 10.5861 10.5861 11.2535 11.2536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9815 ( 2584 PWs) bands (ev): -11.1554 -11.1554 -11.1429 -11.1429 -3.2648 -3.2648 -3.1646 -3.1646 -2.9637 -2.9637 -2.8066 -2.8066 -2.7532 -2.7532 -1.3912 -1.3912 -0.6881 -0.6881 0.3464 0.3464 0.6318 0.6318 1.0268 1.0268 1.3788 1.3788 5.9175 5.9175 9.1310 9.1310 10.5630 10.5630 11.2910 11.2910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2190-0.1106 ( 2588 PWs) bands (ev): -11.7365 -11.7365 -11.1178 -11.1178 -3.2822 -3.2822 -3.2493 -3.2493 -2.9942 -2.9942 -2.8489 -2.8489 -2.8370 -2.8370 -1.3260 -1.3260 0.8858 0.8858 1.1918 1.1918 1.2917 1.2917 1.5431 1.5431 1.6970 1.6970 5.3790 5.3790 8.5958 8.5958 9.8848 9.8848 10.7214 10.7214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2190 0.1347 ( 2587 PWs) bands (ev): -11.7307 -11.7307 -11.1249 -11.1249 -3.2806 -3.2806 -3.2494 -3.2494 -2.9925 -2.9925 -2.8506 -2.8506 -2.8351 -2.8351 -1.3119 -1.3119 0.8623 0.8623 1.1662 1.1662 1.2482 1.2482 1.5887 1.5887 1.7237 1.7237 5.4049 5.4049 8.5657 8.5657 9.8620 9.8620 10.7556 10.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2190 0.3801 ( 2596 PWs) bands (ev): -11.5983 -11.5983 -11.1029 -11.1029 -3.2673 -3.2673 -3.2174 -3.2174 -2.9549 -2.9549 -2.8607 -2.8607 -2.8192 -2.8192 -1.2374 -1.2374 0.3499 0.3499 0.5544 0.5544 1.1784 1.1784 1.3517 1.3517 1.7003 1.7003 5.9039 5.9039 9.2228 9.2228 9.5318 9.5318 10.9176 10.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2190 0.6255 ( 2596 PWs) bands (ev): -11.3915 -11.3915 -11.0789 -11.0789 -3.2556 -3.2556 -3.1807 -3.1807 -2.9348 -2.9348 -2.8468 -2.8468 -2.7945 -2.7945 -1.2626 -1.2626 -0.1108 -0.1108 0.1077 0.1077 0.8225 0.8225 1.1205 1.1205 1.5600 1.5600 6.1237 6.1237 9.5088 9.5088 10.2450 10.2450 10.8183 10.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2190-1.0921 ( 2595 PWs) bands (ev): -11.1956 -11.1956 -11.1026 -11.1026 -3.2507 -3.2507 -3.1654 -3.1654 -2.9447 -2.9447 -2.8147 -2.8147 -2.7720 -2.7720 -1.3808 -1.3808 -0.5282 -0.5282 0.2112 0.2112 0.4261 0.4261 1.1476 1.1476 1.3253 1.3253 6.0602 6.0602 9.5288 9.5288 10.5457 10.5457 10.8033 10.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2190-0.8467 ( 2591 PWs) bands (ev): -11.2183 -11.2183 -11.0792 -11.0792 -3.2511 -3.2511 -3.1616 -3.1616 -2.9427 -2.9427 -2.8142 -2.8142 -2.7697 -2.7697 -1.3522 -1.3522 -0.5579 -0.5579 0.1373 0.1373 0.4250 0.4250 1.0850 1.0850 1.4593 1.4593 6.0684 6.0684 9.3984 9.3984 10.5611 10.5611 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2190-0.6014 ( 2600 PWs) bands (ev): -11.4127 -11.4127 -11.0555 -11.0555 -3.2549 -3.2549 -3.1754 -3.1754 -2.9332 -2.9332 -2.8456 -2.8456 -2.7940 -2.7940 -1.2270 -1.2270 -0.2158 -0.2158 0.0933 0.0933 0.7695 0.7695 1.1181 1.1181 1.6999 1.6999 6.1349 6.1349 9.2246 9.2246 10.2841 10.2841 10.9922 10.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2190-0.3560 ( 2597 PWs) bands (ev): -11.6139 -11.6139 -11.0843 -11.0843 -3.2669 -3.2669 -3.2170 -3.2170 -2.9564 -2.9564 -2.8602 -2.8602 -2.8203 -2.8203 -1.2566 -1.2566 0.3557 0.3557 0.5462 0.5462 1.2080 1.2080 1.2866 1.2866 1.7696 1.7696 5.8733 5.8733 9.2974 9.2974 9.3689 9.3689 10.9384 10.9384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4380-0.2213 ( 2602 PWs) bands (ev): -11.5507 -11.5507 -11.0827 -11.0827 -3.2670 -3.2670 -3.2031 -3.2031 -2.9520 -2.9520 -2.8488 -2.8488 -2.8178 -2.8178 -1.2261 -1.2261 0.0848 0.0848 0.5197 0.5197 0.9876 0.9876 1.4729 1.4729 1.5604 1.5604 5.9732 5.9732 9.0460 9.0460 9.9830 9.9830 11.0661 11.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4380 0.0241 ( 2596 PWs) bands (ev): -11.5983 -11.5983 -11.1029 -11.1029 -3.2673 -3.2673 -3.2174 -3.2174 -2.9549 -2.9549 -2.8607 -2.8607 -2.8192 -2.8192 -1.2374 -1.2374 0.3499 0.3499 0.5544 0.5544 1.1784 1.1784 1.3517 1.3517 1.7003 1.7003 5.9039 5.9039 9.2228 9.2228 9.5318 9.5318 10.9176 10.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4380 0.2695 ( 2587 PWs) bands (ev): -11.5348 -11.5348 -11.1007 -11.1007 -3.2611 -3.2611 -3.2026 -3.2026 -2.9449 -2.9449 -2.8561 -2.8561 -2.8141 -2.8141 -1.2479 -1.2479 -0.0687 -0.0687 0.6234 0.6234 0.8796 0.8796 1.6036 1.6036 1.7270 1.7270 5.9281 5.9281 8.6362 8.6362 10.0890 10.0890 11.0234 11.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4380 0.5148 ( 2594 PWs) bands (ev): -11.3876 -11.3876 -11.0823 -11.0823 -3.2522 -3.2522 -3.1769 -3.1769 -2.9296 -2.9296 -2.8492 -2.8492 -2.7944 -2.7944 -1.3297 -1.3297 -0.3674 -0.3674 0.3222 0.3222 0.7281 0.7281 1.3506 1.3506 1.6907 1.6907 6.0105 6.0105 8.9283 8.9283 10.5201 10.5201 10.7125 10.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4380-1.2028 ( 2597 PWs) bands (ev): -11.2209 -11.2209 -11.0760 -11.0760 -3.2344 -3.2344 -3.1654 -3.1654 -2.9108 -2.9108 -2.8339 -2.8339 -2.7889 -2.7889 -1.4238 -1.4238 -0.4410 -0.4410 -0.0529 -0.0529 0.5137 0.5137 1.1369 1.1369 1.4794 1.4794 6.0990 6.0990 9.6864 9.6864 10.0615 10.0615 10.9202 10.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4380-0.9574 ( 2593 PWs) bands (ev): -11.1252 -11.1252 -11.0981 -11.0981 -3.2195 -3.2195 -3.1673 -3.1673 -2.9046 -2.9046 -2.8177 -2.8177 -2.7919 -2.7919 -1.4073 -1.4073 -0.4193 -0.4193 -0.0869 -0.0869 0.0618 0.0618 1.1288 1.1288 1.4080 1.4080 6.1687 6.1687 9.6950 9.6950 10.3474 10.3474 10.9932 10.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4380-0.7120 ( 2606 PWs) bands (ev): -11.2465 -11.2465 -11.0502 -11.0502 -3.2388 -3.2388 -3.1590 -3.1590 -2.9112 -2.9112 -2.8325 -2.8325 -2.7836 -2.7836 -1.3060 -1.3060 -0.2860 -0.2860 -0.2162 -0.2162 0.3701 0.3701 0.8788 0.8788 1.6576 1.6576 6.2154 6.2154 9.5568 9.5568 10.5871 10.5871 10.9828 10.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4380-0.4666 ( 2600 PWs) bands (ev): -11.4127 -11.4127 -11.0555 -11.0555 -3.2549 -3.2549 -3.1754 -3.1754 -2.9332 -2.9332 -2.8456 -2.8456 -2.7940 -2.7940 -1.2270 -1.2270 -0.2158 -0.2158 0.0933 0.0933 0.7695 0.7695 1.1181 1.1181 1.6999 1.6999 6.1349 6.1349 9.2246 9.2246 10.2841 10.2841 10.9922 10.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6570-0.3319 ( 2603 PWs) bands (ev): -11.3245 -11.3245 -11.0751 -11.0751 -3.2618 -3.2618 -3.1691 -3.1691 -2.9569 -2.9569 -2.8166 -2.8166 -2.7826 -2.7826 -1.2952 -1.2952 -0.4538 -0.4538 0.2160 0.2160 0.7301 0.7301 1.2593 1.2593 1.4145 1.4145 6.0004 6.0004 9.1051 9.1051 10.5861 10.5861 11.2536 11.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6570-0.0865 ( 2596 PWs) bands (ev): -11.3915 -11.3915 -11.0789 -11.0789 -3.2556 -3.2556 -3.1807 -3.1807 -2.9348 -2.9348 -2.8468 -2.8468 -2.7945 -2.7945 -1.2626 -1.2626 -0.1108 -0.1108 0.1077 0.1077 0.8225 0.8225 1.1205 1.1205 1.5600 1.5600 6.1237 6.1237 9.5088 9.5088 10.2450 10.2450 10.8183 10.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6570 0.1588 ( 2594 PWs) bands (ev): -11.3876 -11.3876 -11.0823 -11.0823 -3.2522 -3.2522 -3.1769 -3.1769 -2.9296 -2.9296 -2.8492 -2.8492 -2.7944 -2.7944 -1.3297 -1.3297 -0.3674 -0.3674 0.3222 0.3222 0.7281 0.7281 1.3506 1.3506 1.6907 1.6907 6.0105 6.0105 8.9283 8.9283 10.5201 10.5201 10.7125 10.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6570 0.4042 ( 2597 PWs) bands (ev): -11.3182 -11.3182 -11.0791 -11.0791 -3.2593 -3.2593 -3.1614 -3.1614 -2.9521 -2.9521 -2.8127 -2.8127 -2.7856 -2.7856 -1.4809 -1.4809 -0.7186 -0.7186 0.5229 0.5229 0.6035 0.6035 1.6062 1.6062 1.7242 1.7242 5.6872 5.6872 8.4417 8.4417 10.6323 10.6323 10.9172 10.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6570-1.3134 ( 2604 PWs) bands (ev): -11.2220 -11.2220 -11.0722 -11.0722 -3.2503 -3.2503 -3.1573 -3.1573 -2.9398 -2.9398 -2.8098 -2.8098 -2.7749 -2.7749 -1.5664 -1.5664 -0.8077 -0.8077 0.2353 0.2353 0.6753 0.6753 1.3973 1.3973 1.6487 1.6487 5.7101 5.7101 8.7959 8.7959 10.2939 10.2939 11.0356 11.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6570-1.0680 ( 2590 PWs) bands (ev): -11.1437 -11.1437 -11.0778 -11.0778 -3.2159 -3.2159 -3.1675 -3.1675 -2.9009 -2.9009 -2.8129 -2.8129 -2.8013 -2.8013 -1.5149 -1.5149 -0.5669 -0.5669 -0.1988 -0.1988 0.4294 0.4294 1.2813 1.2813 1.4142 1.4142 6.0058 6.0058 9.5997 9.5997 9.7947 9.7947 11.3079 11.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6570-0.8226 ( 2593 PWs) bands (ev): -11.1252 -11.1252 -11.0981 -11.0981 -3.2195 -3.2195 -3.1673 -3.1673 -2.9046 -2.9046 -2.8177 -2.8177 -2.7919 -2.7919 -1.4073 -1.4073 -0.4193 -0.4193 -0.0869 -0.0869 0.0618 0.0618 1.1288 1.1288 1.4080 1.4080 6.1687 6.1687 9.6950 9.6950 10.3474 10.3474 10.9932 10.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6570-0.5773 ( 2591 PWs) bands (ev): -11.2183 -11.2183 -11.0792 -11.0792 -3.2511 -3.2511 -3.1616 -3.1616 -2.9427 -2.9427 -2.8142 -2.8142 -2.7697 -2.7697 -1.3522 -1.3522 -0.5579 -0.5579 0.1373 0.1373 0.4250 0.4250 1.0850 1.0850 1.4593 1.4593 6.0684 6.0684 9.3984 9.3984 10.5611 10.5611 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8761 0.4425 ( 2584 PWs) bands (ev): -11.1554 -11.1554 -11.1429 -11.1429 -3.2648 -3.2648 -3.1646 -3.1646 -2.9637 -2.9637 -2.8066 -2.8066 -2.7532 -2.7532 -1.3912 -1.3912 -0.6881 -0.6881 0.3464 0.3464 0.6318 0.6318 1.0268 1.0268 1.3788 1.3788 5.9175 5.9175 9.1310 9.1310 10.5630 10.5630 11.2910 11.2910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8761 0.6879 ( 2595 PWs) bands (ev): -11.1956 -11.1956 -11.1026 -11.1026 -3.2507 -3.2507 -3.1654 -3.1654 -2.9447 -2.9447 -2.8147 -2.8147 -2.7720 -2.7720 -1.3808 -1.3808 -0.5282 -0.5282 0.2112 0.2112 0.4261 0.4261 1.1476 1.1476 1.3253 1.3253 6.0602 6.0602 9.5288 9.5288 10.5457 10.5457 10.8033 10.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8761 0.9333 ( 2597 PWs) bands (ev): -11.2209 -11.2209 -11.0760 -11.0760 -3.2344 -3.2344 -3.1654 -3.1654 -2.9108 -2.9108 -2.8339 -2.8339 -2.7889 -2.7889 -1.4238 -1.4238 -0.4410 -0.4410 -0.0529 -0.0529 0.5137 0.5137 1.1369 1.1369 1.4794 1.4794 6.0990 6.0990 9.6864 9.6864 10.0615 10.0615 10.9202 10.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8761 1.1787 ( 2604 PWs) bands (ev): -11.2220 -11.2220 -11.0722 -11.0722 -3.2503 -3.2503 -3.1573 -3.1573 -2.9398 -2.9398 -2.8098 -2.8098 -2.7749 -2.7749 -1.5664 -1.5664 -0.8077 -0.8077 0.2353 0.2353 0.6753 0.6753 1.3973 1.3973 1.6487 1.6487 5.7101 5.7101 8.7959 8.7959 10.2939 10.2939 11.0357 11.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8761-0.5389 ( 2608 PWs) bands (ev): -11.2171 -11.2171 -11.0754 -11.0754 -3.2680 -3.2680 -3.1558 -3.1558 -2.9587 -2.9587 -2.8006 -2.8006 -2.7532 -2.7532 -1.6364 -1.6364 -0.9772 -0.9772 0.4297 0.4297 0.7127 0.7127 1.6066 1.6066 1.7222 1.7222 5.4265 5.4265 8.3942 8.3942 10.4977 10.4977 10.8031 10.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1798-0.1106 ( 2588 PWs) bands (ev): -11.7365 -11.7365 -11.1178 -11.1178 -3.2822 -3.2822 -3.2493 -3.2493 -2.9942 -2.9942 -2.8489 -2.8489 -2.8370 -2.8370 -1.3260 -1.3260 0.8858 0.8858 1.1918 1.1918 1.2917 1.2917 1.5431 1.5431 1.6970 1.6970 5.3790 5.3790 8.5958 8.5958 9.8848 9.8848 10.7214 10.7214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1798 0.1347 ( 2587 PWs) bands (ev): -11.7307 -11.7307 -11.1249 -11.1249 -3.2806 -3.2806 -3.2494 -3.2494 -2.9925 -2.9925 -2.8506 -2.8506 -2.8351 -2.8351 -1.3119 -1.3119 0.8623 0.8623 1.1662 1.1662 1.2482 1.2482 1.5887 1.5887 1.7237 1.7237 5.4049 5.4049 8.5657 8.5657 9.8620 9.8620 10.7556 10.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1798 0.3801 ( 2596 PWs) bands (ev): -11.5983 -11.5983 -11.1029 -11.1029 -3.2673 -3.2673 -3.2174 -3.2174 -2.9549 -2.9549 -2.8607 -2.8607 -2.8192 -2.8192 -1.2374 -1.2374 0.3499 0.3499 0.5544 0.5544 1.1784 1.1784 1.3517 1.3517 1.7003 1.7003 5.9039 5.9039 9.2228 9.2228 9.5318 9.5318 10.9176 10.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1798 0.6255 ( 2596 PWs) bands (ev): -11.3915 -11.3915 -11.0789 -11.0789 -3.2556 -3.2556 -3.1807 -3.1807 -2.9348 -2.9348 -2.8468 -2.8468 -2.7945 -2.7945 -1.2626 -1.2626 -0.1108 -0.1108 0.1077 0.1077 0.8225 0.8225 1.1205 1.1205 1.5600 1.5600 6.1237 6.1237 9.5088 9.5088 10.2450 10.2450 10.8183 10.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1798-1.0921 ( 2595 PWs) bands (ev): -11.1956 -11.1956 -11.1026 -11.1026 -3.2507 -3.2507 -3.1654 -3.1654 -2.9447 -2.9447 -2.8147 -2.8147 -2.7720 -2.7720 -1.3808 -1.3808 -0.5282 -0.5282 0.2112 0.2112 0.4261 0.4261 1.1476 1.1476 1.3253 1.3253 6.0602 6.0602 9.5288 9.5288 10.5457 10.5457 10.8033 10.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1798-0.8467 ( 2591 PWs) bands (ev): -11.2183 -11.2183 -11.0792 -11.0792 -3.2511 -3.2511 -3.1616 -3.1616 -2.9427 -2.9427 -2.8142 -2.8142 -2.7697 -2.7697 -1.3522 -1.3522 -0.5579 -0.5579 0.1373 0.1373 0.4250 0.4250 1.0850 1.0850 1.4593 1.4593 6.0684 6.0684 9.3984 9.3984 10.5611 10.5611 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1798-0.6014 ( 2600 PWs) bands (ev): -11.4127 -11.4127 -11.0555 -11.0555 -3.2549 -3.2549 -3.1754 -3.1754 -2.9332 -2.9332 -2.8456 -2.8456 -2.7940 -2.7940 -1.2270 -1.2270 -0.2158 -0.2158 0.0933 0.0933 0.7695 0.7695 1.1181 1.1181 1.6999 1.6999 6.1349 6.1349 9.2246 9.2246 10.2841 10.2841 10.9922 10.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1798-0.3560 ( 2597 PWs) bands (ev): -11.6139 -11.6139 -11.0843 -11.0843 -3.2669 -3.2669 -3.2170 -3.2170 -2.9564 -2.9564 -2.8602 -2.8602 -2.8203 -2.8203 -1.2566 -1.2566 0.3557 0.3557 0.5462 0.5462 1.2080 1.2080 1.2866 1.2866 1.7696 1.7696 5.8733 5.8733 9.2974 9.2974 9.3689 9.3689 10.9384 10.9384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0392-0.2213 ( 2587 PWs) bands (ev): -11.7307 -11.7307 -11.1249 -11.1249 -3.2806 -3.2806 -3.2494 -3.2494 -2.9925 -2.9925 -2.8506 -2.8506 -2.8351 -2.8351 -1.3119 -1.3119 0.8623 0.8623 1.1662 1.1662 1.2482 1.2482 1.5887 1.5887 1.7237 1.7237 5.4049 5.4049 8.5657 8.5657 9.8620 9.8620 10.7556 10.7556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0392 0.0241 ( 2601 PWs) bands (ev): -11.7888 -11.7888 -11.1588 -11.1588 -3.2923 -3.2923 -3.2654 -3.2654 -3.0146 -3.0146 -2.8421 -2.8421 -2.8416 -2.8416 -1.3220 -1.3220 1.3377 1.3377 1.4471 1.4471 1.5219 1.5219 1.5630 1.5630 1.6054 1.6054 5.0564 5.0564 8.1072 8.1072 10.5087 10.5087 10.6115 10.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0392 0.2695 ( 2592 PWs) bands (ev): -11.7075 -11.7075 -11.1539 -11.1539 -3.2840 -3.2840 -3.2449 -3.2449 -2.9894 -2.9894 -2.8475 -2.8475 -2.8354 -2.8354 -1.2483 -1.2483 0.8508 0.8508 1.2210 1.2210 1.2911 1.2911 1.5114 1.5114 1.5530 1.5530 5.5391 5.5391 8.6162 8.6162 10.0398 10.0398 10.7295 10.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0392 0.5148 ( 2594 PWs) bands (ev): -11.5166 -11.5166 -11.1222 -11.1222 -3.2700 -3.2700 -3.2058 -3.2058 -2.9520 -2.9520 -2.8493 -2.8493 -2.8158 -2.8158 -1.2159 -1.2159 0.1928 0.1928 0.5851 0.5851 0.9750 0.9750 1.3371 1.3371 1.4956 1.4956 6.0031 6.0031 9.3063 9.3063 10.0919 10.0919 11.0605 11.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0392-1.2028 ( 2595 PWs) bands (ev): -11.2923 -11.2923 -11.1091 -11.1091 -3.2629 -3.2629 -3.1746 -3.1746 -2.9594 -2.9594 -2.8179 -2.8179 -2.7850 -2.7850 -1.3698 -1.3698 -0.4025 -0.4025 0.4537 0.4537 0.7089 0.7089 1.0893 1.0893 1.4347 1.4347 5.9475 5.9475 9.2508 9.2508 10.6163 10.6163 11.2194 11.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0392-0.9574 ( 2592 PWs) bands (ev): -11.1765 -11.1765 -11.1210 -11.1210 -3.2650 -3.2650 -3.1632 -3.1632 -2.9631 -2.9631 -2.8057 -2.8057 -2.7536 -2.7536 -1.4377 -1.4377 -0.7232 -0.7232 0.3723 0.3723 0.5988 0.5988 1.1478 1.1478 1.4223 1.4223 5.8441 5.8441 9.0467 9.0467 10.5507 10.5508 11.2117 11.2120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0392-0.7120 ( 2590 PWs) bands (ev): -11.3411 -11.3411 -11.0565 -11.0565 -3.2601 -3.2601 -3.1628 -3.1628 -2.9537 -2.9537 -2.8145 -2.8145 -2.7817 -2.7817 -1.3061 -1.3061 -0.5648 -0.5648 0.1763 0.1763 0.6865 0.6865 1.4411 1.4411 1.5170 1.5170 5.9431 5.9431 8.8287 8.8287 10.5674 10.5674 11.1732 11.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0392-0.4666 ( 2594 PWs) bands (ev): -11.5572 -11.5572 -11.0749 -11.0749 -3.2634 -3.2634 -3.2016 -3.2016 -2.9490 -2.9490 -2.8517 -2.8517 -2.8169 -2.8169 -1.2425 -1.2425 0.0010 0.0010 0.5186 0.5186 0.9404 0.9404 1.5348 1.5348 1.7100 1.7100 5.9386 5.9386 8.7760 8.7760 9.9962 9.9962 11.0512 11.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2582-0.3319 ( 2596 PWs) bands (ev): -11.5983 -11.5983 -11.1029 -11.1029 -3.2673 -3.2673 -3.2174 -3.2174 -2.9549 -2.9549 -2.8607 -2.8607 -2.8192 -2.8192 -1.2374 -1.2374 0.3499 0.3499 0.5544 0.5544 1.1784 1.1784 1.3517 1.3517 1.7003 1.7003 5.9039 5.9039 9.2228 9.2228 9.5318 9.5318 10.9176 10.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2582-0.0865 ( 2592 PWs) bands (ev): -11.7075 -11.7075 -11.1539 -11.1539 -3.2840 -3.2840 -3.2449 -3.2449 -2.9894 -2.9894 -2.8475 -2.8475 -2.8354 -2.8354 -1.2483 -1.2483 0.8508 0.8508 1.2210 1.2210 1.2911 1.2911 1.5114 1.5114 1.5530 1.5530 5.5391 5.5391 8.6162 8.6162 10.0398 10.0398 10.7295 10.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2582 0.1588 ( 2600 PWs) bands (ev): -11.6915 -11.6915 -11.1733 -11.1733 -3.2807 -3.2807 -3.2447 -3.2447 -2.9855 -2.9855 -2.8512 -2.8512 -2.8315 -2.8315 -1.2085 -1.2085 0.7517 0.7517 1.1663 1.1663 1.2401 1.2401 1.5570 1.5570 1.6582 1.6582 5.6050 5.6050 8.5425 8.5425 9.9707 9.9707 10.8150 10.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2582 0.4042 ( 2598 PWs) bands (ev): -11.5549 -11.5549 -11.1535 -11.1535 -3.2682 -3.2682 -3.2182 -3.2182 -2.9514 -2.9514 -2.8618 -2.8618 -2.8166 -2.8166 -1.1920 -1.1920 0.3467 0.3467 0.5815 0.5815 1.1760 1.1760 1.4064 1.4064 1.5511 1.5511 5.9760 5.9760 9.2171 9.2171 9.7697 9.7698 10.8485 10.8485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2582-1.3134 ( 2594 PWs) bands (ev): -11.3525 -11.3525 -11.1210 -11.1210 -3.2552 -3.2552 -3.1865 -3.1865 -2.9350 -2.9350 -2.8493 -2.8493 -2.7953 -2.7953 -1.3363 -1.3363 -0.1337 -0.1337 0.2986 0.2986 0.8727 0.8727 1.1605 1.1605 1.4419 1.4419 6.0569 6.0569 9.7059 9.7059 10.2136 10.2136 10.5884 10.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2582-1.0680 ( 2601 PWs) bands (ev): -11.1712 -11.1712 -11.1265 -11.1265 -3.2499 -3.2499 -3.1667 -3.1667 -2.9453 -2.9453 -2.8137 -2.8137 -2.7757 -2.7757 -1.4683 -1.4683 -0.5876 -0.5876 0.3185 0.3185 0.5018 0.5018 1.1704 1.1704 1.3810 1.3810 5.9470 5.9470 9.4183 9.4183 10.4000 10.4000 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2582-0.8226 ( 2602 PWs) bands (ev): -11.2314 -11.2314 -11.0646 -11.0646 -3.2510 -3.2510 -3.1578 -3.1578 -2.9404 -2.9404 -2.8126 -2.8126 -2.7696 -2.7696 -1.4070 -1.4070 -0.6630 -0.6630 0.2101 0.2101 0.4172 0.4172 1.1398 1.1398 1.6055 1.6055 5.9710 5.9710 9.1315 9.1315 10.6019 10.6019 10.8545 10.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2582-0.5773 ( 2595 PWs) bands (ev): -11.4113 -11.4113 -11.0566 -11.0566 -3.2535 -3.2535 -3.1737 -3.1737 -2.9310 -2.9310 -2.8465 -2.8465 -2.7940 -2.7940 -1.2591 -1.2591 -0.3184 -0.3184 0.1901 0.1901 0.7132 0.7132 1.2208 1.2208 1.7565 1.7565 6.0880 6.0880 9.0049 9.0049 10.3832 10.3832 10.9238 10.9238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4772-0.4425 ( 2596 PWs) bands (ev): -11.3915 -11.3915 -11.0789 -11.0789 -3.2556 -3.2556 -3.1807 -3.1807 -2.9348 -2.9348 -2.8468 -2.8468 -2.7945 -2.7945 -1.2626 -1.2626 -0.1108 -0.1108 0.1077 0.1077 0.8225 0.8225 1.1205 1.1205 1.5600 1.5600 6.1237 6.1237 9.5088 9.5088 10.2450 10.2450 10.8183 10.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4772-0.1972 ( 2594 PWs) bands (ev): -11.5166 -11.5166 -11.1222 -11.1222 -3.2700 -3.2700 -3.2058 -3.2058 -2.9520 -2.9520 -2.8493 -2.8493 -2.8158 -2.8158 -1.2159 -1.2159 0.1928 0.1928 0.5851 0.5851 0.9750 0.9750 1.3371 1.3371 1.4956 1.4956 6.0031 6.0031 9.3063 9.3063 10.0919 10.0919 11.0605 11.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4772 0.0482 ( 2598 PWs) bands (ev): -11.5549 -11.5549 -11.1535 -11.1535 -3.2682 -3.2682 -3.2182 -3.2182 -2.9514 -2.9514 -2.8618 -2.8618 -2.8166 -2.8166 -1.1920 -1.1920 0.3467 0.3467 0.5815 0.5815 1.1760 1.1760 1.4064 1.4064 1.5511 1.5511 5.9760 5.9760 9.2171 9.2171 9.7697 9.7698 10.8485 10.8485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4772 0.2936 ( 2582 PWs) bands (ev): -11.4886 -11.4886 -11.1531 -11.1531 -3.2613 -3.2613 -3.2056 -3.2056 -2.9423 -2.9423 -2.8590 -2.8590 -2.8115 -2.8115 -1.2413 -1.2413 -0.0762 -0.0762 0.7690 0.7690 0.8549 0.8549 1.5470 1.5470 1.6762 1.6762 5.9471 5.9471 8.6931 8.6931 10.2169 10.2169 11.0013 11.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4772-1.4240 ( 2582 PWs) bands (ev): -11.3472 -11.3472 -11.1256 -11.1256 -3.2515 -3.2515 -3.1828 -3.1828 -2.9298 -2.9298 -2.8517 -2.8517 -2.7952 -2.7952 -1.3926 -1.3926 -0.3595 -0.3595 0.4288 0.4288 0.8335 0.8335 1.4140 1.4140 1.5372 1.5372 5.9438 5.9438 9.0203 9.0203 10.4655 10.4655 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4772-1.1787 ( 2595 PWs) bands (ev): -11.1947 -11.1947 -11.1023 -11.1023 -3.2309 -3.2309 -3.1703 -3.1703 -2.9104 -2.9104 -2.8348 -2.8348 -2.7930 -2.7930 -1.4963 -1.4963 -0.5174 -0.5174 0.0728 0.0728 0.5980 0.5980 1.2590 1.2590 1.3849 1.3849 6.0119 6.0119 9.6352 9.6352 9.8789 9.8789 10.9067 10.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4772-0.9333 ( 2594 PWs) bands (ev): -11.1349 -11.1349 -11.0877 -11.0877 -3.2181 -3.2181 -3.1672 -3.1672 -2.9029 -2.9029 -2.8162 -2.8162 -2.7954 -2.7954 -1.4553 -1.4553 -0.5180 -0.5180 -0.0705 -0.0705 0.1949 0.1949 1.1244 1.1244 1.4762 1.4762 6.1027 6.1027 9.5530 9.5530 10.2029 10.2029 11.0861 11.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4772-0.6879 ( 2600 PWs) bands (ev): -11.2398 -11.2398 -11.0570 -11.0570 -3.2375 -3.2375 -3.1608 -3.1608 -2.9111 -2.9111 -2.8329 -2.8329 -2.7851 -2.7851 -1.3426 -1.3426 -0.3503 -0.3503 -0.1530 -0.1530 0.4070 0.4070 0.9643 0.9643 1.6050 1.6050 6.1822 6.1822 9.6000 9.6000 10.4283 10.4283 10.9316 10.9316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0559 0.3319 ( 2595 PWs) bands (ev): -11.1956 -11.1956 -11.1026 -11.1026 -3.2507 -3.2507 -3.1654 -3.1654 -2.9447 -2.9447 -2.8147 -2.8147 -2.7720 -2.7720 -1.3808 -1.3808 -0.5282 -0.5282 0.2112 0.2112 0.4261 0.4261 1.1476 1.1476 1.3253 1.3253 6.0602 6.0602 9.5288 9.5288 10.5457 10.5457 10.8033 10.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0559 0.5773 ( 2595 PWs) bands (ev): -11.2923 -11.2923 -11.1091 -11.1091 -3.2629 -3.2629 -3.1746 -3.1746 -2.9594 -2.9594 -2.8179 -2.8179 -2.7850 -2.7850 -1.3698 -1.3698 -0.4025 -0.4025 0.4537 0.4537 0.7089 0.7089 1.0893 1.0893 1.4347 1.4347 5.9475 5.9475 9.2508 9.2508 10.6163 10.6164 11.2194 11.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0559 0.8226 ( 2594 PWs) bands (ev): -11.3525 -11.3525 -11.1210 -11.1210 -3.2552 -3.2552 -3.1865 -3.1865 -2.9350 -2.9350 -2.8493 -2.8493 -2.7953 -2.7953 -1.3363 -1.3363 -0.1337 -0.1337 0.2986 0.2986 0.8727 0.8727 1.1605 1.1605 1.4419 1.4419 6.0569 6.0569 9.7059 9.7059 10.2136 10.2136 10.5885 10.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0559 1.0680 ( 2582 PWs) bands (ev): -11.3472 -11.3472 -11.1256 -11.1256 -3.2515 -3.2515 -3.1828 -3.1828 -2.9298 -2.9298 -2.8517 -2.8517 -2.7952 -2.7952 -1.3926 -1.3926 -0.3595 -0.3595 0.4288 0.4288 0.8335 0.8335 1.4140 1.4140 1.5372 1.5372 5.9438 5.9438 9.0203 9.0203 10.4655 10.4655 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0559-0.6496 ( 2600 PWs) bands (ev): -11.2840 -11.2840 -11.1152 -11.1152 -3.2605 -3.2605 -3.1670 -3.1670 -2.9551 -2.9551 -2.8140 -2.8140 -2.7885 -2.7885 -1.5317 -1.5317 -0.6747 -0.6747 0.5377 0.5377 0.7619 0.7619 1.5558 1.5558 1.6541 1.6541 5.6283 5.6283 8.5594 8.5594 10.6512 10.6512 10.8837 10.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0559-0.4042 ( 2597 PWs) bands (ev): -11.2016 -11.2016 -11.0932 -11.0932 -3.2498 -3.2498 -3.1609 -3.1609 -2.9419 -2.9419 -2.8099 -2.8099 -2.7781 -2.7781 -1.5871 -1.5871 -0.7769 -0.7769 0.2563 0.2563 0.7349 0.7349 1.3818 1.3818 1.5812 1.5812 5.6958 5.6958 8.8843 8.8843 10.2343 10.2343 10.9710 10.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0559-0.1588 ( 2600 PWs) bands (ev): -11.1414 -11.1414 -11.0804 -11.0804 -3.2167 -3.2167 -3.1674 -3.1674 -2.9015 -2.9015 -2.8141 -2.8141 -2.7994 -2.7994 -1.4983 -1.4983 -0.5626 -0.5626 -0.1469 -0.1469 0.3527 0.3527 1.2173 1.2173 1.4550 1.4550 6.0349 6.0349 9.5339 9.5339 9.9590 9.9590 11.2174 11.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0559 0.0865 ( 2596 PWs) bands (ev): -11.1171 -11.1171 -11.1065 -11.1065 -3.2201 -3.2201 -3.1674 -3.1674 -2.9054 -2.9054 -2.8183 -2.8183 -2.7905 -2.7905 -1.3853 -1.3853 -0.3493 -0.3493 -0.1066 -0.1066 -0.0224 -0.0224 1.2255 1.2255 1.2954 1.2954 6.1959 6.1959 9.8047 9.8047 10.3516 10.3516 10.9610 10.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8369 0.2213 ( 2591 PWs) bands (ev): -11.2183 -11.2183 -11.0792 -11.0792 -3.2511 -3.2511 -3.1616 -3.1616 -2.9427 -2.9427 -2.8142 -2.8142 -2.7697 -2.7697 -1.3522 -1.3522 -0.5579 -0.5579 0.1373 0.1373 0.4250 0.4250 1.0850 1.0850 1.4593 1.4593 6.0684 6.0684 9.3984 9.3984 10.5611 10.5611 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8369 0.4666 ( 2592 PWs) bands (ev): -11.1765 -11.1765 -11.1210 -11.1210 -3.2650 -3.2650 -3.1632 -3.1632 -2.9631 -2.9631 -2.8057 -2.8057 -2.7536 -2.7536 -1.4377 -1.4377 -0.7232 -0.7232 0.3723 0.3723 0.5988 0.5988 1.1478 1.1478 1.4223 1.4223 5.8441 5.8441 9.0467 9.0467 10.5507 10.5508 11.2120 11.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8369 0.7120 ( 2601 PWs) bands (ev): -11.1712 -11.1712 -11.1265 -11.1265 -3.2499 -3.2499 -3.1667 -3.1667 -2.9453 -2.9453 -2.8137 -2.8137 -2.7757 -2.7757 -1.4683 -1.4683 -0.5876 -0.5876 0.3185 0.3185 0.5018 0.5018 1.1704 1.1704 1.3810 1.3810 5.9470 5.9470 9.4183 9.4183 10.4000 10.4001 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8369 0.9574 ( 2595 PWs) bands (ev): -11.1947 -11.1947 -11.1023 -11.1023 -3.2309 -3.2309 -3.1703 -3.1703 -2.9104 -2.9104 -2.8348 -2.8348 -2.7930 -2.7930 -1.4963 -1.4963 -0.5174 -0.5174 0.0728 0.0728 0.5980 0.5980 1.2590 1.2590 1.3849 1.3849 6.0119 6.0119 9.6352 9.6352 9.8789 9.8789 10.9067 10.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8369-0.7602 ( 2597 PWs) bands (ev): -11.2016 -11.2016 -11.0932 -11.0932 -3.2498 -3.2498 -3.1609 -3.1609 -2.9419 -2.9419 -2.8099 -2.8099 -2.7781 -2.7781 -1.5871 -1.5871 -0.7769 -0.7769 0.2563 0.2563 0.7349 0.7349 1.3818 1.3818 1.5812 1.5812 5.6958 5.6958 8.8843 8.8843 10.2343 10.2343 10.9710 10.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8369-0.5148 ( 2596 PWs) bands (ev): -11.2122 -11.2122 -11.0812 -11.0812 -3.2672 -3.2672 -3.1569 -3.1569 -2.9596 -2.9596 -2.8014 -2.8014 -2.7537 -2.7537 -1.6083 -1.6083 -0.9331 -0.9331 0.4501 0.4501 0.6506 0.6506 1.5654 1.5654 1.6465 1.6465 5.4978 5.4978 8.5112 8.5112 10.5677 10.5677 10.8626 10.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8369-0.2695 ( 2592 PWs) bands (ev): -11.2326 -11.2326 -11.0620 -11.0620 -3.2506 -3.2506 -3.1560 -3.1560 -2.9391 -2.9391 -2.8108 -2.8108 -2.7715 -2.7715 -1.4966 -1.4966 -0.7653 -0.7653 0.2520 0.2520 0.5138 0.5138 1.2817 1.2817 1.6760 1.6760 5.8246 5.8246 8.8913 8.8913 10.4894 10.4894 10.8580 10.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8369-0.0241 ( 2600 PWs) bands (ev): -11.2398 -11.2398 -11.0570 -11.0570 -3.2375 -3.2375 -3.1608 -3.1608 -2.9111 -2.9111 -2.8329 -2.8329 -2.7851 -2.7851 -1.3426 -1.3426 -0.3503 -0.3503 -0.1530 -0.1530 0.4070 0.4070 0.9643 0.9643 1.6050 1.6050 6.1822 6.1822 9.6000 9.6000 10.4283 10.4283 10.9316 10.9316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6179 0.1106 ( 2600 PWs) bands (ev): -11.4127 -11.4127 -11.0555 -11.0555 -3.2549 -3.2549 -3.1754 -3.1754 -2.9332 -2.9332 -2.8456 -2.8456 -2.7940 -2.7940 -1.2270 -1.2270 -0.2158 -0.2158 0.0933 0.0933 0.7695 0.7695 1.1181 1.1181 1.6999 1.6999 6.1349 6.1349 9.2246 9.2246 10.2841 10.2841 10.9922 10.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6179 0.3560 ( 2590 PWs) bands (ev): -11.3411 -11.3411 -11.0565 -11.0565 -3.2601 -3.2601 -3.1628 -3.1628 -2.9537 -2.9537 -2.8145 -2.8145 -2.7817 -2.7817 -1.3061 -1.3061 -0.5648 -0.5648 0.1763 0.1763 0.6865 0.6865 1.4411 1.4411 1.5170 1.5170 5.9431 5.9431 8.8287 8.8287 10.5674 10.5674 11.1732 11.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6179 0.6014 ( 2602 PWs) bands (ev): -11.2314 -11.2314 -11.0646 -11.0646 -3.2510 -3.2510 -3.1578 -3.1578 -2.9404 -2.9404 -2.8126 -2.8126 -2.7696 -2.7696 -1.4070 -1.4070 -0.6630 -0.6630 0.2101 0.2101 0.4172 0.4172 1.1398 1.1398 1.6055 1.6055 5.9710 5.9710 9.1315 9.1315 10.6019 10.6019 10.8545 10.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6179 0.8467 ( 2594 PWs) bands (ev): -11.1349 -11.1349 -11.0877 -11.0877 -3.2181 -3.2181 -3.1672 -3.1672 -2.9029 -2.9029 -2.8162 -2.8162 -2.7954 -2.7954 -1.4553 -1.4553 -0.5180 -0.5180 -0.0705 -0.0705 0.1949 0.1949 1.1244 1.1244 1.4762 1.4762 6.1027 6.1027 9.5530 9.5530 10.2029 10.2029 11.0861 11.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6179-0.8708 ( 2600 PWs) bands (ev): -11.1414 -11.1414 -11.0804 -11.0804 -3.2167 -3.2167 -3.1674 -3.1674 -2.9015 -2.9015 -2.8141 -2.8141 -2.7994 -2.7994 -1.4983 -1.4983 -0.5626 -0.5626 -0.1469 -0.1469 0.3527 0.3527 1.2173 1.2173 1.4550 1.4550 6.0349 6.0349 9.5339 9.5339 9.9590 9.9590 11.2174 11.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6179-0.6255 ( 2592 PWs) bands (ev): -11.2326 -11.2326 -11.0620 -11.0620 -3.2506 -3.2506 -3.1560 -3.1560 -2.9391 -2.9391 -2.8108 -2.8108 -2.7715 -2.7715 -1.4966 -1.4966 -0.7653 -0.7653 0.2520 0.2520 0.5138 0.5138 1.2817 1.2817 1.6760 1.6760 5.8246 5.8246 8.8913 8.8913 10.4894 10.4894 10.8580 10.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6179-0.3801 ( 2589 PWs) bands (ev): -11.3388 -11.3388 -11.0579 -11.0579 -3.2591 -3.2591 -3.1596 -3.1596 -2.9515 -2.9515 -2.8128 -2.8128 -2.7828 -2.7828 -1.3906 -1.3906 -0.6747 -0.6747 0.3320 0.3320 0.6185 0.6185 1.5417 1.5417 1.6827 1.6827 5.8153 5.8153 8.5561 8.5561 10.6073 10.6073 11.0326 11.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6179-0.1347 ( 2595 PWs) bands (ev): -11.4113 -11.4113 -11.0566 -11.0566 -3.2535 -3.2535 -3.1737 -3.1737 -2.9310 -2.9310 -2.8465 -2.8465 -2.7940 -2.7940 -1.2591 -1.2591 -0.3184 -0.3184 0.1901 0.1901 0.7132 0.7132 1.2208 1.2208 1.7565 1.7565 6.0880 6.0880 9.0049 9.0049 10.3832 10.3832 10.9238 10.9238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3989-0.0000 ( 2597 PWs) bands (ev): -11.6139 -11.6139 -11.0843 -11.0843 -3.2669 -3.2669 -3.2170 -3.2170 -2.9564 -2.9564 -2.8602 -2.8602 -2.8203 -2.8203 -1.2566 -1.2566 0.3557 0.3557 0.5462 0.5462 1.2080 1.2080 1.2866 1.2866 1.7696 1.7696 5.8733 5.8733 9.2974 9.2974 9.3689 9.3689 10.9384 10.9384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3989 0.2454 ( 2594 PWs) bands (ev): -11.5572 -11.5572 -11.0749 -11.0749 -3.2634 -3.2634 -3.2016 -3.2016 -2.9490 -2.9490 -2.8517 -2.8517 -2.8169 -2.8169 -1.2425 -1.2425 0.0010 0.0010 0.5186 0.5186 0.9404 0.9404 1.5348 1.5348 1.7100 1.7100 5.9386 5.9386 8.7760 8.7760 9.9962 9.9962 11.0512 11.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3989 0.4907 ( 2595 PWs) bands (ev): -11.4113 -11.4113 -11.0566 -11.0566 -3.2535 -3.2535 -3.1737 -3.1737 -2.9310 -2.9310 -2.8465 -2.8465 -2.7940 -2.7940 -1.2591 -1.2591 -0.3184 -0.3184 0.1901 0.1901 0.7132 0.7132 1.2208 1.2208 1.7565 1.7565 6.0880 6.0880 9.0049 9.0049 10.3832 10.3832 10.9238 10.9238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3989 0.7361 ( 2600 PWs) bands (ev): -11.2398 -11.2398 -11.0570 -11.0570 -3.2375 -3.2375 -3.1608 -3.1608 -2.9111 -2.9111 -2.8329 -2.8329 -2.7851 -2.7851 -1.3426 -1.3426 -0.3503 -0.3503 -0.1530 -0.1530 0.4070 0.4070 0.9643 0.9643 1.6050 1.6050 6.1822 6.1822 9.6000 9.6000 10.4283 10.4283 10.9316 10.9316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3989-0.9815 ( 2596 PWs) bands (ev): -11.1171 -11.1171 -11.1065 -11.1065 -3.2201 -3.2201 -3.1674 -3.1674 -2.9054 -2.9054 -2.8183 -2.8183 -2.7905 -2.7905 -1.3853 -1.3853 -0.3493 -0.3493 -0.1066 -0.1066 -0.0224 -0.0224 1.2255 1.2255 1.2954 1.2954 6.1959 6.1959 9.8047 9.8047 10.3516 10.3516 10.9610 10.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3989-0.7361 ( 2600 PWs) bands (ev): -11.2398 -11.2398 -11.0570 -11.0570 -3.2375 -3.2375 -3.1608 -3.1608 -2.9111 -2.9111 -2.8329 -2.8329 -2.7851 -2.7851 -1.3426 -1.3426 -0.3503 -0.3503 -0.1530 -0.1530 0.4070 0.4070 0.9643 0.9643 1.6050 1.6050 6.1822 6.1822 9.6000 9.6000 10.4283 10.4283 10.9316 10.9316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3989-0.4907 ( 2595 PWs) bands (ev): -11.4113 -11.4113 -11.0566 -11.0566 -3.2535 -3.2535 -3.1737 -3.1737 -2.9310 -2.9310 -2.8465 -2.8465 -2.7940 -2.7940 -1.2591 -1.2591 -0.3184 -0.3184 0.1901 0.1901 0.7132 0.7132 1.2208 1.2208 1.7565 1.7565 6.0880 6.0880 9.0049 9.0049 10.3832 10.3832 10.9238 10.9238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3989-0.2454 ( 2594 PWs) bands (ev): -11.5572 -11.5572 -11.0749 -11.0749 -3.2634 -3.2634 -3.2016 -3.2016 -2.9490 -2.9490 -2.8517 -2.8517 -2.8169 -2.8169 -1.2425 -1.2425 0.0010 0.0010 0.5186 0.5186 0.9404 0.9404 1.5348 1.5348 1.7100 1.7100 5.9386 5.9386 8.7760 8.7760 9.9962 9.9962 11.0512 11.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3597-0.2213 ( 2602 PWs) bands (ev): -11.5507 -11.5507 -11.0827 -11.0827 -3.2670 -3.2670 -3.2031 -3.2031 -2.9520 -2.9520 -2.8488 -2.8488 -2.8178 -2.8178 -1.2261 -1.2261 0.0848 0.0848 0.5197 0.5197 0.9876 0.9876 1.4729 1.4729 1.5604 1.5604 5.9732 5.9732 9.0460 9.0460 9.9830 9.9830 11.0661 11.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3597 0.0241 ( 2596 PWs) bands (ev): -11.5983 -11.5983 -11.1029 -11.1029 -3.2673 -3.2673 -3.2174 -3.2174 -2.9549 -2.9549 -2.8607 -2.8607 -2.8192 -2.8192 -1.2374 -1.2374 0.3499 0.3499 0.5544 0.5544 1.1784 1.1784 1.3517 1.3517 1.7003 1.7003 5.9039 5.9039 9.2228 9.2228 9.5318 9.5318 10.9176 10.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3597 0.2695 ( 2587 PWs) bands (ev): -11.5348 -11.5348 -11.1007 -11.1007 -3.2611 -3.2611 -3.2026 -3.2026 -2.9449 -2.9449 -2.8561 -2.8561 -2.8141 -2.8141 -1.2479 -1.2479 -0.0687 -0.0687 0.6234 0.6234 0.8796 0.8796 1.6036 1.6036 1.7270 1.7270 5.9281 5.9281 8.6362 8.6362 10.0890 10.0890 11.0234 11.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3597 0.5148 ( 2594 PWs) bands (ev): -11.3876 -11.3876 -11.0823 -11.0823 -3.2522 -3.2522 -3.1769 -3.1769 -2.9296 -2.9296 -2.8492 -2.8492 -2.7944 -2.7944 -1.3297 -1.3297 -0.3674 -0.3674 0.3222 0.3222 0.7281 0.7281 1.3506 1.3506 1.6907 1.6907 6.0105 6.0105 8.9283 8.9283 10.5201 10.5201 10.7125 10.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3597-1.2028 ( 2597 PWs) bands (ev): -11.2209 -11.2209 -11.0760 -11.0760 -3.2344 -3.2344 -3.1654 -3.1654 -2.9108 -2.9108 -2.8339 -2.8339 -2.7889 -2.7889 -1.4238 -1.4238 -0.4410 -0.4410 -0.0529 -0.0529 0.5137 0.5137 1.1369 1.1369 1.4794 1.4794 6.0990 6.0990 9.6864 9.6864 10.0615 10.0615 10.9202 10.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3597-0.9574 ( 2593 PWs) bands (ev): -11.1252 -11.1252 -11.0981 -11.0981 -3.2195 -3.2195 -3.1673 -3.1673 -2.9046 -2.9046 -2.8177 -2.8177 -2.7919 -2.7919 -1.4073 -1.4073 -0.4193 -0.4193 -0.0869 -0.0869 0.0618 0.0618 1.1288 1.1288 1.4080 1.4080 6.1687 6.1687 9.6950 9.6950 10.3474 10.3474 10.9932 10.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3597-0.7120 ( 2606 PWs) bands (ev): -11.2465 -11.2465 -11.0502 -11.0502 -3.2388 -3.2388 -3.1590 -3.1590 -2.9112 -2.9112 -2.8325 -2.8325 -2.7836 -2.7836 -1.3060 -1.3060 -0.2860 -0.2860 -0.2162 -0.2162 0.3701 0.3701 0.8788 0.8788 1.6576 1.6576 6.2154 6.2154 9.5568 9.5568 10.5871 10.5871 10.9828 10.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3597-0.4666 ( 2600 PWs) bands (ev): -11.4127 -11.4127 -11.0555 -11.0555 -3.2549 -3.2549 -3.1754 -3.1754 -2.9332 -2.9332 -2.8456 -2.8456 -2.7940 -2.7940 -1.2270 -1.2270 -0.2158 -0.2158 0.0933 0.0933 0.7695 0.7695 1.1181 1.1181 1.6999 1.6999 6.1349 6.1349 9.2246 9.2246 10.2841 10.2841 10.9922 10.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1407-0.3319 ( 2596 PWs) bands (ev): -11.5983 -11.5983 -11.1029 -11.1029 -3.2673 -3.2673 -3.2174 -3.2174 -2.9549 -2.9549 -2.8607 -2.8607 -2.8192 -2.8192 -1.2374 -1.2374 0.3499 0.3499 0.5544 0.5544 1.1784 1.1784 1.3517 1.3517 1.7003 1.7003 5.9039 5.9039 9.2228 9.2228 9.5318 9.5318 10.9176 10.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1407-0.0865 ( 2592 PWs) bands (ev): -11.7075 -11.7075 -11.1539 -11.1539 -3.2840 -3.2840 -3.2449 -3.2449 -2.9894 -2.9894 -2.8475 -2.8475 -2.8354 -2.8354 -1.2483 -1.2483 0.8508 0.8508 1.2210 1.2210 1.2911 1.2911 1.5114 1.5114 1.5530 1.5530 5.5391 5.5391 8.6162 8.6162 10.0398 10.0398 10.7295 10.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1407 0.1588 ( 2600 PWs) bands (ev): -11.6915 -11.6915 -11.1733 -11.1733 -3.2807 -3.2807 -3.2447 -3.2447 -2.9855 -2.9855 -2.8512 -2.8512 -2.8315 -2.8315 -1.2085 -1.2085 0.7517 0.7517 1.1663 1.1663 1.2401 1.2401 1.5570 1.5570 1.6582 1.6582 5.6050 5.6050 8.5425 8.5425 9.9707 9.9707 10.8150 10.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1407 0.4042 ( 2598 PWs) bands (ev): -11.5549 -11.5549 -11.1535 -11.1535 -3.2682 -3.2682 -3.2182 -3.2182 -2.9514 -2.9514 -2.8618 -2.8618 -2.8166 -2.8166 -1.1920 -1.1920 0.3467 0.3467 0.5815 0.5815 1.1760 1.1760 1.4064 1.4064 1.5511 1.5511 5.9760 5.9760 9.2171 9.2171 9.7697 9.7698 10.8485 10.8485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1407-1.3134 ( 2594 PWs) bands (ev): -11.3525 -11.3525 -11.1210 -11.1210 -3.2552 -3.2552 -3.1865 -3.1865 -2.9350 -2.9350 -2.8493 -2.8493 -2.7953 -2.7953 -1.3363 -1.3363 -0.1337 -0.1337 0.2986 0.2986 0.8727 0.8727 1.1605 1.1605 1.4419 1.4419 6.0569 6.0569 9.7059 9.7059 10.2136 10.2136 10.5884 10.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1407-1.0680 ( 2601 PWs) bands (ev): -11.1712 -11.1712 -11.1265 -11.1265 -3.2499 -3.2499 -3.1667 -3.1667 -2.9453 -2.9453 -2.8137 -2.8137 -2.7757 -2.7757 -1.4683 -1.4683 -0.5876 -0.5876 0.3185 0.3185 0.5018 0.5018 1.1704 1.1704 1.3810 1.3810 5.9470 5.9470 9.4183 9.4183 10.4000 10.4000 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1407-0.8226 ( 2602 PWs) bands (ev): -11.2314 -11.2314 -11.0646 -11.0646 -3.2510 -3.2510 -3.1578 -3.1578 -2.9404 -2.9404 -2.8126 -2.8126 -2.7696 -2.7696 -1.4070 -1.4070 -0.6630 -0.6630 0.2101 0.2101 0.4172 0.4172 1.1398 1.1398 1.6055 1.6055 5.9710 5.9710 9.1315 9.1315 10.6019 10.6019 10.8545 10.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1407-0.5773 ( 2595 PWs) bands (ev): -11.4113 -11.4113 -11.0566 -11.0566 -3.2535 -3.2535 -3.1737 -3.1737 -2.9310 -2.9310 -2.8465 -2.8465 -2.7940 -2.7940 -1.2591 -1.2591 -0.3184 -0.3184 0.1901 0.1901 0.7132 0.7132 1.2208 1.2208 1.7565 1.7565 6.0880 6.0880 9.0049 9.0049 10.3832 10.3832 10.9238 10.9238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-0.4425 ( 2587 PWs) bands (ev): -11.5348 -11.5348 -11.1007 -11.1007 -3.2611 -3.2611 -3.2026 -3.2026 -2.9449 -2.9449 -2.8561 -2.8561 -2.8141 -2.8141 -1.2479 -1.2479 -0.0687 -0.0687 0.6234 0.6234 0.8796 0.8796 1.6036 1.6036 1.7270 1.7270 5.9281 5.9281 8.6362 8.6362 10.0890 10.0890 11.0234 11.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-0.1972 ( 2600 PWs) bands (ev): -11.6915 -11.6915 -11.1733 -11.1733 -3.2807 -3.2807 -3.2447 -3.2447 -2.9855 -2.9855 -2.8512 -2.8512 -2.8315 -2.8315 -1.2085 -1.2085 0.7517 0.7517 1.1663 1.1663 1.2401 1.2401 1.5570 1.5570 1.6582 1.6582 5.6050 5.6050 8.5425 8.5425 9.9707 9.9707 10.8150 10.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 0.0482 ( 2631 PWs) bands (ev): -11.7372 -11.7372 -11.2230 -11.2230 -3.2917 -3.2917 -3.2562 -3.2562 -3.0041 -3.0041 -2.8414 -2.8414 -2.8376 -2.8376 -1.1592 -1.1592 1.1312 1.1312 1.3287 1.3287 1.4002 1.4002 1.5757 1.5757 1.6484 1.6484 5.4122 5.4122 8.1019 8.1019 10.5778 10.5779 10.6837 10.6837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784 0.2936 ( 2608 PWs) bands (ev): -11.6506 -11.6506 -11.2222 -11.2222 -3.2845 -3.2845 -3.2395 -3.2395 -2.9817 -2.9817 -2.8476 -2.8476 -2.8311 -2.8311 -1.1044 -1.1044 0.8029 0.8029 1.0868 1.0868 1.2214 1.2214 1.4388 1.4388 1.5959 1.5959 5.7824 5.7824 8.6214 8.6214 10.2536 10.2536 10.7771 10.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-1.4240 ( 2597 PWs) bands (ev): -11.4638 -11.4638 -11.1813 -11.1813 -3.2706 -3.2706 -3.2082 -3.2082 -2.9496 -2.9496 -2.8523 -2.8523 -2.8130 -2.8130 -1.2198 -1.2198 0.2703 0.2703 0.6851 0.6851 0.9132 0.9132 1.1820 1.1820 1.5583 1.5583 6.0100 6.0100 9.3930 9.3930 10.2699 10.2699 11.0399 11.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-1.1787 ( 2598 PWs) bands (ev): -11.2553 -11.2553 -11.1467 -11.1467 -3.2630 -3.2630 -3.1763 -3.1763 -2.9601 -2.9601 -2.8177 -2.8177 -2.7878 -2.7878 -1.4649 -1.4649 -0.4480 -0.4480 0.6266 0.6266 0.7552 0.7552 1.0717 1.0717 1.5164 1.5164 5.8114 5.8114 9.1653 9.1653 10.6358 10.6358 11.0973 11.0974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-0.9333 ( 2602 PWs) bands (ev): -11.1980 -11.1980 -11.0974 -11.0974 -3.2659 -3.2659 -3.1600 -3.1600 -2.9616 -2.9616 -2.8036 -2.8036 -2.7542 -2.7542 -1.5316 -1.5316 -0.8254 -0.8254 0.4657 0.4657 0.5498 0.5498 1.3919 1.3919 1.5200 1.5200 5.6700 5.6700 8.7915 8.7915 10.6165 10.6165 10.9608 10.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0784-0.6879 ( 2589 PWs) bands (ev): -11.3388 -11.3388 -11.0579 -11.0579 -3.2591 -3.2591 -3.1596 -3.1596 -2.9515 -2.9515 -2.8128 -2.8128 -2.7828 -2.7828 -1.3906 -1.3906 -0.6747 -0.6747 0.3320 0.3320 0.6185 0.6185 1.5417 1.5417 1.6827 1.6827 5.8153 5.8153 8.5561 8.5561 10.6073 10.6073 11.0326 11.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974-0.5532 ( 2594 PWs) bands (ev): -11.3876 -11.3876 -11.0823 -11.0823 -3.2522 -3.2522 -3.1769 -3.1769 -2.9296 -2.9296 -2.8492 -2.8492 -2.7944 -2.7944 -1.3297 -1.3297 -0.3674 -0.3674 0.3222 0.3222 0.7281 0.7281 1.3506 1.3506 1.6907 1.6907 6.0105 6.0105 8.9283 8.9283 10.5201 10.5201 10.7125 10.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974-0.3078 ( 2598 PWs) bands (ev): -11.5549 -11.5549 -11.1535 -11.1535 -3.2682 -3.2682 -3.2182 -3.2182 -2.9514 -2.9514 -2.8618 -2.8618 -2.8166 -2.8166 -1.1920 -1.1920 0.3467 0.3467 0.5815 0.5815 1.1760 1.1760 1.4064 1.4064 1.5511 1.5511 5.9760 5.9760 9.2171 9.2171 9.7697 9.7698 10.8485 10.8485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974-0.0624 ( 2608 PWs) bands (ev): -11.6506 -11.6506 -11.2222 -11.2222 -3.2845 -3.2845 -3.2395 -3.2395 -2.9817 -2.9817 -2.8476 -2.8476 -2.8311 -2.8311 -1.1044 -1.1044 0.8029 0.8029 1.0868 1.0868 1.2214 1.2214 1.4388 1.4388 1.5959 1.5959 5.7824 5.7824 8.6214 8.6214 10.2536 10.2536 10.7771 10.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974 0.1829 ( 2607 PWs) bands (ev): -11.6290 -11.6290 -11.2472 -11.2472 -3.2816 -3.2816 -3.2391 -3.2391 -2.9780 -2.9780 -2.8505 -2.8505 -2.8278 -2.8278 -1.0527 -1.0527 0.6222 0.6222 1.1409 1.1409 1.2327 1.2327 1.4038 1.4038 1.6810 1.6810 5.8545 5.8545 8.5447 8.5447 10.1577 10.1577 10.8670 10.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974-1.5347 ( 2602 PWs) bands (ev): -11.4968 -11.4968 -11.2190 -11.2190 -3.2690 -3.2690 -3.2188 -3.2188 -2.9481 -2.9481 -2.8628 -2.8628 -2.8143 -2.8143 -1.1482 -1.1482 0.3441 0.3441 0.6732 0.6732 1.1216 1.1216 1.3099 1.3099 1.5443 1.5443 6.0460 6.0460 9.2786 9.2786 9.9755 9.9755 10.7346 10.7346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2974-1.2893 ( 2592 PWs) bands (ev): -11.3104 -11.3104 -11.1651 -11.1651 -3.2538 -3.2538 -3.1896 -3.1896 -2.9337 -2.9337 -2.8516 -2.8516 -2.7959 -2.7959 -1.3981 -1.3981 -0.2192 -0.2192 0.4956 0.4956 0.9329 0.9329 1.1266 1.1266 1.4609 1.4609 5.9737 5.9737 9.5755 9.5755 10.2054 10.2054 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974-1.0439 ( 2602 PWs) bands (ev): -11.1767 -11.1767 -11.1196 -11.1196 -3.2496 -3.2496 -3.1648 -3.1648 -2.9442 -2.9442 -2.8116 -2.8116 -2.7785 -2.7785 -1.5505 -1.5505 -0.6901 -0.6901 0.3074 0.3074 0.6550 0.6550 1.2523 1.2523 1.5036 1.5036 5.7945 5.7945 9.1307 9.1307 10.2998 10.2998 10.7846 10.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2974-0.7985 ( 2592 PWs) bands (ev): -11.2326 -11.2326 -11.0620 -11.0620 -3.2506 -3.2506 -3.1560 -3.1560 -2.9391 -2.9391 -2.8108 -2.8108 -2.7715 -2.7715 -1.4966 -1.4966 -0.7653 -0.7653 0.2520 0.2520 0.5138 0.5138 1.2817 1.2817 1.6760 1.6760 5.8246 5.8246 8.8913 8.8913 10.4894 10.4894 10.8581 10.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2357 0.2213 ( 2597 PWs) bands (ev): -11.2209 -11.2209 -11.0760 -11.0760 -3.2344 -3.2344 -3.1654 -3.1654 -2.9108 -2.9108 -2.8339 -2.8339 -2.7889 -2.7889 -1.4238 -1.4238 -0.4410 -0.4410 -0.0529 -0.0529 0.5137 0.5137 1.1369 1.1369 1.4794 1.4794 6.0990 6.0990 9.6864 9.6864 10.0615 10.0615 10.9201 10.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2357 0.4666 ( 2594 PWs) bands (ev): -11.3525 -11.3525 -11.1210 -11.1210 -3.2552 -3.2552 -3.1865 -3.1865 -2.9350 -2.9350 -2.8493 -2.8493 -2.7953 -2.7953 -1.3363 -1.3363 -0.1337 -0.1337 0.2986 0.2986 0.8727 0.8727 1.1605 1.1605 1.4419 1.4419 6.0569 6.0569 9.7059 9.7059 10.2136 10.2136 10.5884 10.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2357 0.7120 ( 2597 PWs) bands (ev): -11.4638 -11.4638 -11.1813 -11.1813 -3.2706 -3.2706 -3.2082 -3.2082 -2.9496 -2.9496 -2.8523 -2.8523 -2.8130 -2.8130 -1.2198 -1.2198 0.2703 0.2703 0.6851 0.6851 0.9132 0.9132 1.1820 1.1820 1.5583 1.5583 6.0100 6.0100 9.3930 9.3930 10.2699 10.2699 11.0399 11.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2357 0.9574 ( 2602 PWs) bands (ev): -11.4968 -11.4968 -11.2190 -11.2190 -3.2690 -3.2690 -3.2188 -3.2188 -2.9481 -2.9481 -2.8628 -2.8628 -2.8143 -2.8143 -1.1482 -1.1482 0.3441 0.3441 0.6732 0.6732 1.1216 1.1216 1.3099 1.3099 1.5443 1.5443 6.0460 6.0460 9.2786 9.2786 9.9755 9.9755 10.7346 10.7346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2357-0.7602 ( 2593 PWs) bands (ev): -11.4348 -11.4348 -11.2124 -11.2124 -3.2643 -3.2643 -3.2082 -3.2082 -2.9430 -2.9430 -2.8587 -2.8587 -2.8104 -2.8104 -1.2341 -1.2341 0.0128 0.0128 0.8128 0.8128 0.9572 0.9572 1.2771 1.2771 1.6720 1.6720 5.9750 5.9750 8.9333 8.9333 10.3245 10.3245 10.9986 10.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2357-0.5148 ( 2594 PWs) bands (ev): -11.3070 -11.3070 -11.1682 -11.1682 -3.2523 -3.2523 -3.1881 -3.1881 -2.9317 -2.9317 -2.8527 -2.8527 -2.7959 -2.7959 -1.4189 -1.4189 -0.3042 -0.3042 0.5131 0.5131 0.9354 0.9354 1.2378 1.2378 1.5011 1.5011 5.9269 5.9269 9.2621 9.2621 10.3039 10.3039 10.6752 10.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2357-0.2695 ( 2592 PWs) bands (ev): -11.1777 -11.1777 -11.1195 -11.1195 -3.2294 -3.2294 -3.1723 -3.1723 -2.9101 -2.9101 -2.8352 -2.8352 -2.7948 -2.7948 -1.5243 -1.5243 -0.5470 -0.5470 0.1434 0.1434 0.6095 0.6095 1.2629 1.2629 1.3951 1.3951 5.9746 5.9746 9.5377 9.5377 9.8887 9.8887 10.8923 10.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2357-0.0241 ( 2600 PWs) bands (ev): -11.1414 -11.1414 -11.0804 -11.0804 -3.2167 -3.2167 -3.1674 -3.1674 -2.9015 -2.9015 -2.8141 -2.8141 -2.7994 -2.7994 -1.4983 -1.4983 -0.5626 -0.5626 -0.1469 -0.1469 0.3527 0.3527 1.2173 1.2173 1.4550 1.4550 6.0349 6.0349 9.5339 9.5339 9.9590 9.9590 11.2174 11.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0167 0.1106 ( 2593 PWs) bands (ev): -11.1252 -11.1252 -11.0981 -11.0981 -3.2195 -3.2195 -3.1673 -3.1673 -2.9046 -2.9046 -2.8177 -2.8177 -2.7919 -2.7919 -1.4073 -1.4073 -0.4193 -0.4193 -0.0869 -0.0869 0.0618 0.0618 1.1288 1.1288 1.4080 1.4080 6.1687 6.1687 9.6950 9.6950 10.3474 10.3474 10.9932 10.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0167 0.3560 ( 2601 PWs) bands (ev): -11.1712 -11.1712 -11.1265 -11.1265 -3.2499 -3.2499 -3.1667 -3.1667 -2.9453 -2.9453 -2.8137 -2.8137 -2.7757 -2.7757 -1.4683 -1.4683 -0.5876 -0.5876 0.3185 0.3185 0.5018 0.5018 1.1704 1.1704 1.3810 1.3810 5.9470 5.9470 9.4183 9.4183 10.4000 10.4000 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0167 0.6014 ( 2598 PWs) bands (ev): -11.2553 -11.2553 -11.1467 -11.1467 -3.2630 -3.2630 -3.1763 -3.1763 -2.9601 -2.9601 -2.8177 -2.8177 -2.7878 -2.7878 -1.4649 -1.4649 -0.4480 -0.4480 0.6266 0.6266 0.7552 0.7552 1.0717 1.0717 1.5164 1.5164 5.8114 5.8114 9.1653 9.1653 10.6357 10.6358 10.9853 11.0973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0167 0.8467 ( 2592 PWs) bands (ev): -11.3104 -11.3104 -11.1651 -11.1651 -3.2538 -3.2538 -3.1896 -3.1896 -2.9337 -2.9337 -2.8516 -2.8516 -2.7959 -2.7959 -1.3981 -1.3981 -0.2192 -0.2192 0.4956 0.4956 0.9329 0.9329 1.1266 1.1266 1.4609 1.4609 5.9737 5.9737 9.5755 9.5755 10.2054 10.2054 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0167-0.8708 ( 2594 PWs) bands (ev): -11.3070 -11.3070 -11.1682 -11.1682 -3.2523 -3.2523 -3.1881 -3.1881 -2.9317 -2.9317 -2.8527 -2.8527 -2.7959 -2.7959 -1.4189 -1.4189 -0.3042 -0.3042 0.5131 0.5131 0.9354 0.9354 1.2378 1.2378 1.5011 1.5011 5.9269 5.9269 9.2621 9.2621 10.3039 10.3039 10.6752 10.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0167-0.6255 ( 2603 PWs) bands (ev): -11.2498 -11.2498 -11.1513 -11.1513 -3.2620 -3.2620 -3.1732 -3.1732 -2.9585 -2.9585 -2.8162 -2.8162 -2.7894 -2.7894 -1.5260 -1.5260 -0.5648 -0.5648 0.5688 0.5688 0.8404 0.8404 1.3001 1.3001 1.6000 1.6000 5.6776 5.6776 8.8599 8.8599 10.7445 10.7445 10.8086 10.8086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0167-0.3801 ( 2602 PWs) bands (ev): -11.1767 -11.1767 -11.1196 -11.1196 -3.2496 -3.2496 -3.1648 -3.1648 -2.9442 -2.9442 -2.8116 -2.8116 -2.7785 -2.7785 -1.5505 -1.5505 -0.6901 -0.6901 0.3074 0.3074 0.6550 0.6550 1.2523 1.2523 1.5036 1.5036 5.7945 5.7945 9.1307 9.1307 10.2998 10.2998 10.7846 10.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0167-0.1347 ( 2594 PWs) bands (ev): -11.1349 -11.1349 -11.0877 -11.0877 -3.2181 -3.2181 -3.1672 -3.1672 -2.9029 -2.9029 -2.8162 -2.8162 -2.7954 -2.7954 -1.4553 -1.4553 -0.5180 -0.5180 -0.0705 -0.0705 0.1949 0.1949 1.1244 1.1244 1.4762 1.4762 6.1027 6.1027 9.5530 9.5530 10.2029 10.2029 11.0861 11.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7977-0.0000 ( 2606 PWs) bands (ev): -11.2465 -11.2465 -11.0502 -11.0502 -3.2388 -3.2388 -3.1590 -3.1590 -2.9112 -2.9112 -2.8325 -2.8325 -2.7836 -2.7836 -1.3060 -1.3060 -0.2860 -0.2860 -0.2162 -0.2162 0.3701 0.3701 0.8788 0.8788 1.6576 1.6576 6.2154 6.2154 9.5568 9.5568 10.5871 10.5871 10.9828 10.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7977 0.2454 ( 2602 PWs) bands (ev): -11.2314 -11.2314 -11.0646 -11.0646 -3.2510 -3.2510 -3.1578 -3.1578 -2.9404 -2.9404 -2.8126 -2.8126 -2.7696 -2.7696 -1.4070 -1.4070 -0.6630 -0.6630 0.2101 0.2101 0.4172 0.4172 1.1398 1.1398 1.6055 1.6055 5.9710 5.9710 9.1315 9.1315 10.6019 10.6019 10.8545 10.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7977 0.4907 ( 2602 PWs) bands (ev): -11.1980 -11.1980 -11.0974 -11.0974 -3.2659 -3.2659 -3.1600 -3.1600 -2.9616 -2.9616 -2.8036 -2.8036 -2.7542 -2.7542 -1.5316 -1.5316 -0.8254 -0.8254 0.4657 0.4657 0.5498 0.5498 1.3919 1.3919 1.5200 1.5200 5.6700 5.6700 8.7915 8.7915 10.6165 10.6165 10.9608 10.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7977 0.7361 ( 2602 PWs) bands (ev): -11.1767 -11.1767 -11.1196 -11.1196 -3.2496 -3.2496 -3.1648 -3.1648 -2.9442 -2.9442 -2.8116 -2.8116 -2.7785 -2.7785 -1.5505 -1.5505 -0.6901 -0.6901 0.3074 0.3074 0.6550 0.6550 1.2523 1.2523 1.5036 1.5036 5.7945 5.7945 9.1307 9.1307 10.2998 10.2998 10.7846 10.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7977-0.9815 ( 2592 PWs) bands (ev): -11.1777 -11.1777 -11.1195 -11.1195 -3.2294 -3.2294 -3.1723 -3.1723 -2.9101 -2.9101 -2.8352 -2.8352 -2.7948 -2.7948 -1.5243 -1.5243 -0.5470 -0.5470 0.1434 0.1434 0.6095 0.6095 1.2629 1.2629 1.3951 1.3951 5.9746 5.9746 9.5377 9.5377 9.8887 9.8887 10.8923 10.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7977-0.7361 ( 2602 PWs) bands (ev): -11.1767 -11.1767 -11.1196 -11.1196 -3.2496 -3.2496 -3.1648 -3.1648 -2.9442 -2.9442 -2.8116 -2.8116 -2.7785 -2.7785 -1.5505 -1.5505 -0.6901 -0.6901 0.3074 0.3074 0.6550 0.6550 1.2523 1.2523 1.5036 1.5036 5.7945 5.7945 9.1307 9.1307 10.2998 10.2998 10.7846 10.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7977-0.4907 ( 2602 PWs) bands (ev): -11.1980 -11.1980 -11.0974 -11.0974 -3.2659 -3.2659 -3.1600 -3.1600 -2.9616 -2.9616 -2.8036 -2.8036 -2.7542 -2.7542 -1.5316 -1.5316 -0.8254 -0.8254 0.4657 0.4657 0.5498 0.5498 1.3919 1.3919 1.5200 1.5200 5.6700 5.6700 8.7915 8.7915 10.6165 10.6165 10.9608 10.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7977-0.2454 ( 2602 PWs) bands (ev): -11.2314 -11.2314 -11.0646 -11.0646 -3.2510 -3.2510 -3.1578 -3.1578 -2.9404 -2.9404 -2.8126 -2.8126 -2.7696 -2.7696 -1.4070 -1.4070 -0.6630 -0.6630 0.2101 0.2101 0.4172 0.4172 1.1398 1.1398 1.6055 1.6055 5.9710 5.9710 9.1315 9.1315 10.6019 10.6019 10.8545 10.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5787-0.1106 ( 2600 PWs) bands (ev): -11.4127 -11.4127 -11.0555 -11.0555 -3.2549 -3.2549 -3.1754 -3.1754 -2.9332 -2.9332 -2.8456 -2.8456 -2.7940 -2.7940 -1.2270 -1.2270 -0.2158 -0.2158 0.0933 0.0933 0.7695 0.7695 1.1181 1.1181 1.6999 1.6999 6.1349 6.1349 9.2246 9.2246 10.2841 10.2841 10.9922 10.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5787 0.1347 ( 2595 PWs) bands (ev): -11.4113 -11.4113 -11.0566 -11.0566 -3.2535 -3.2535 -3.1737 -3.1737 -2.9310 -2.9310 -2.8465 -2.8465 -2.7940 -2.7940 -1.2591 -1.2591 -0.3184 -0.3184 0.1901 0.1901 0.7132 0.7132 1.2208 1.2208 1.7565 1.7565 6.0880 6.0880 9.0049 9.0049 10.3832 10.3832 10.9238 10.9238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5787 0.3801 ( 2589 PWs) bands (ev): -11.3388 -11.3388 -11.0579 -11.0579 -3.2591 -3.2591 -3.1596 -3.1596 -2.9515 -2.9515 -2.8128 -2.8128 -2.7828 -2.7828 -1.3906 -1.3906 -0.6747 -0.6747 0.3320 0.3320 0.6185 0.6185 1.5417 1.5417 1.6827 1.6827 5.8153 5.8153 8.5561 8.5561 10.6073 10.6073 11.0326 11.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5787 0.6255 ( 2592 PWs) bands (ev): -11.2326 -11.2326 -11.0620 -11.0620 -3.2506 -3.2506 -3.1560 -3.1560 -2.9391 -2.9391 -2.8108 -2.8108 -2.7715 -2.7715 -1.4966 -1.4966 -0.7653 -0.7653 0.2520 0.2520 0.5138 0.5138 1.2817 1.2817 1.6760 1.6760 5.8246 5.8246 8.8913 8.8913 10.4894 10.4894 10.8580 10.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5787-1.0921 ( 2600 PWs) bands (ev): -11.1414 -11.1414 -11.0804 -11.0804 -3.2167 -3.2167 -3.1674 -3.1674 -2.9015 -2.9015 -2.8141 -2.8141 -2.7994 -2.7994 -1.4983 -1.4983 -0.5626 -0.5626 -0.1469 -0.1469 0.3527 0.3527 1.2173 1.2173 1.4550 1.4550 6.0349 6.0349 9.5339 9.5339 9.9590 9.9590 11.2174 11.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5787-0.8467 ( 2594 PWs) bands (ev): -11.1349 -11.1349 -11.0877 -11.0877 -3.2181 -3.2181 -3.1672 -3.1672 -2.9029 -2.9029 -2.8162 -2.8162 -2.7954 -2.7954 -1.4553 -1.4553 -0.5180 -0.5180 -0.0705 -0.0705 0.1949 0.1949 1.1244 1.1244 1.4762 1.4762 6.1027 6.1027 9.5530 9.5530 10.2029 10.2029 11.0861 11.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5787-0.6014 ( 2602 PWs) bands (ev): -11.2314 -11.2314 -11.0646 -11.0646 -3.2510 -3.2510 -3.1578 -3.1578 -2.9404 -2.9404 -2.8126 -2.8126 -2.7696 -2.7696 -1.4070 -1.4070 -0.6630 -0.6630 0.2101 0.2101 0.4172 0.4172 1.1398 1.1398 1.6055 1.6055 5.9710 5.9710 9.1315 9.1315 10.6019 10.6019 10.8545 10.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5787-0.3560 ( 2590 PWs) bands (ev): -11.3411 -11.3411 -11.0565 -11.0565 -3.2601 -3.2601 -3.1628 -3.1628 -2.9537 -2.9537 -2.8145 -2.8145 -2.7817 -2.7817 -1.3061 -1.3061 -0.5648 -0.5648 0.1763 0.1763 0.6865 0.6865 1.4411 1.4411 1.5170 1.5170 5.9431 5.9431 8.8287 8.8287 10.5674 10.5674 11.1732 11.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5395-0.3319 ( 2603 PWs) bands (ev): -11.3245 -11.3245 -11.0751 -11.0751 -3.2618 -3.2618 -3.1691 -3.1691 -2.9569 -2.9569 -2.8166 -2.8166 -2.7826 -2.7826 -1.2952 -1.2952 -0.4538 -0.4538 0.2160 0.2160 0.7301 0.7301 1.2593 1.2593 1.4145 1.4145 6.0004 6.0004 9.1051 9.1051 10.5861 10.5861 11.2535 11.2536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5395-0.0865 ( 2596 PWs) bands (ev): -11.3915 -11.3915 -11.0789 -11.0789 -3.2556 -3.2556 -3.1807 -3.1807 -2.9348 -2.9348 -2.8468 -2.8468 -2.7945 -2.7945 -1.2626 -1.2626 -0.1108 -0.1108 0.1077 0.1077 0.8225 0.8225 1.1205 1.1205 1.5600 1.5600 6.1237 6.1237 9.5088 9.5088 10.2450 10.2450 10.8183 10.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5395 0.1588 ( 2594 PWs) bands (ev): -11.3876 -11.3876 -11.0823 -11.0823 -3.2522 -3.2522 -3.1769 -3.1769 -2.9296 -2.9296 -2.8492 -2.8492 -2.7944 -2.7944 -1.3297 -1.3297 -0.3674 -0.3674 0.3222 0.3222 0.7281 0.7281 1.3506 1.3506 1.6907 1.6907 6.0105 6.0105 8.9283 8.9283 10.5201 10.5201 10.7125 10.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5395 0.4042 ( 2597 PWs) bands (ev): -11.3182 -11.3182 -11.0791 -11.0791 -3.2593 -3.2593 -3.1614 -3.1614 -2.9521 -2.9521 -2.8127 -2.8127 -2.7856 -2.7856 -1.4809 -1.4809 -0.7186 -0.7186 0.5229 0.5229 0.6035 0.6035 1.6062 1.6062 1.7242 1.7242 5.6872 5.6872 8.4417 8.4417 10.6323 10.6323 10.9172 10.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5395-1.3134 ( 2604 PWs) bands (ev): -11.2220 -11.2220 -11.0722 -11.0722 -3.2503 -3.2503 -3.1573 -3.1573 -2.9398 -2.9398 -2.8098 -2.8098 -2.7749 -2.7749 -1.5664 -1.5664 -0.8077 -0.8077 0.2353 0.2353 0.6753 0.6753 1.3973 1.3973 1.6487 1.6487 5.7101 5.7101 8.7959 8.7959 10.2939 10.2939 11.0357 11.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5395-1.0680 ( 2590 PWs) bands (ev): -11.1437 -11.1437 -11.0778 -11.0778 -3.2159 -3.2159 -3.1675 -3.1675 -2.9009 -2.9009 -2.8129 -2.8129 -2.8013 -2.8013 -1.5149 -1.5149 -0.5669 -0.5669 -0.1988 -0.1988 0.4294 0.4294 1.2813 1.2813 1.4142 1.4142 6.0058 6.0058 9.5997 9.5997 9.7947 9.7947 11.3080 11.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5395-0.8226 ( 2593 PWs) bands (ev): -11.1252 -11.1252 -11.0981 -11.0981 -3.2195 -3.2195 -3.1673 -3.1673 -2.9046 -2.9046 -2.8177 -2.8177 -2.7919 -2.7919 -1.4073 -1.4073 -0.4193 -0.4193 -0.0869 -0.0869 0.0618 0.0618 1.1288 1.1288 1.4080 1.4080 6.1687 6.1687 9.6950 9.6950 10.3474 10.3474 10.9932 10.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5395-0.5773 ( 2591 PWs) bands (ev): -11.2183 -11.2183 -11.0792 -11.0792 -3.2511 -3.2511 -3.1616 -3.1616 -2.9427 -2.9427 -2.8142 -2.8142 -2.7697 -2.7697 -1.3522 -1.3522 -0.5579 -0.5579 0.1373 0.1373 0.4250 0.4250 1.0850 1.0850 1.4593 1.4593 6.0684 6.0684 9.3984 9.3984 10.5611 10.5611 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3205-0.4425 ( 2596 PWs) bands (ev): -11.3915 -11.3915 -11.0789 -11.0789 -3.2556 -3.2556 -3.1807 -3.1807 -2.9348 -2.9348 -2.8468 -2.8468 -2.7945 -2.7945 -1.2626 -1.2626 -0.1108 -0.1108 0.1077 0.1077 0.8225 0.8225 1.1205 1.1205 1.5600 1.5600 6.1237 6.1237 9.5088 9.5088 10.2450 10.2450 10.8183 10.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3205-0.1972 ( 2594 PWs) bands (ev): -11.5166 -11.5166 -11.1222 -11.1222 -3.2700 -3.2700 -3.2058 -3.2058 -2.9520 -2.9520 -2.8493 -2.8493 -2.8158 -2.8158 -1.2159 -1.2159 0.1928 0.1928 0.5851 0.5851 0.9750 0.9750 1.3371 1.3371 1.4956 1.4956 6.0031 6.0031 9.3063 9.3063 10.0919 10.0919 11.0605 11.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3205 0.0482 ( 2598 PWs) bands (ev): -11.5549 -11.5549 -11.1535 -11.1535 -3.2682 -3.2682 -3.2182 -3.2182 -2.9514 -2.9514 -2.8618 -2.8618 -2.8166 -2.8166 -1.1920 -1.1920 0.3467 0.3467 0.5815 0.5815 1.1760 1.1760 1.4064 1.4064 1.5511 1.5511 5.9760 5.9760 9.2171 9.2171 9.7698 9.7698 10.8485 10.8485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3205 0.2936 ( 2582 PWs) bands (ev): -11.4886 -11.4886 -11.1531 -11.1531 -3.2613 -3.2613 -3.2056 -3.2056 -2.9423 -2.9423 -2.8590 -2.8590 -2.8115 -2.8115 -1.2413 -1.2413 -0.0762 -0.0762 0.7690 0.7690 0.8549 0.8549 1.5470 1.5470 1.6762 1.6762 5.9471 5.9471 8.6931 8.6931 10.2169 10.2169 11.0013 11.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3205-1.4240 ( 2582 PWs) bands (ev): -11.3472 -11.3472 -11.1256 -11.1256 -3.2515 -3.2515 -3.1828 -3.1828 -2.9298 -2.9298 -2.8517 -2.8517 -2.7952 -2.7952 -1.3926 -1.3926 -0.3595 -0.3595 0.4288 0.4288 0.8335 0.8335 1.4140 1.4140 1.5372 1.5372 5.9438 5.9438 9.0203 9.0203 10.4655 10.4655 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3205-1.1787 ( 2595 PWs) bands (ev): -11.1947 -11.1947 -11.1023 -11.1023 -3.2309 -3.2309 -3.1703 -3.1703 -2.9104 -2.9104 -2.8348 -2.8348 -2.7930 -2.7930 -1.4963 -1.4963 -0.5174 -0.5174 0.0728 0.0728 0.5980 0.5980 1.2590 1.2590 1.3849 1.3849 6.0119 6.0119 9.6352 9.6352 9.8789 9.8789 10.9067 10.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3205-0.9333 ( 2594 PWs) bands (ev): -11.1349 -11.1349 -11.0877 -11.0877 -3.2181 -3.2181 -3.1672 -3.1672 -2.9029 -2.9029 -2.8162 -2.8162 -2.7954 -2.7954 -1.4553 -1.4553 -0.5180 -0.5180 -0.0705 -0.0705 0.1949 0.1949 1.1244 1.1244 1.4762 1.4762 6.1027 6.1027 9.5530 9.5530 10.2029 10.2029 11.0861 11.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3205-0.6879 ( 2600 PWs) bands (ev): -11.2398 -11.2398 -11.0570 -11.0570 -3.2375 -3.2375 -3.1608 -3.1608 -2.9111 -2.9111 -2.8329 -2.8329 -2.7851 -2.7851 -1.3426 -1.3426 -0.3503 -0.3503 -0.1530 -0.1530 0.4070 0.4070 0.9643 0.9643 1.6050 1.6050 6.1822 6.1822 9.6000 9.6000 10.4283 10.4283 10.9316 10.9316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1015-0.5532 ( 2594 PWs) bands (ev): -11.3876 -11.3876 -11.0823 -11.0823 -3.2522 -3.2522 -3.1769 -3.1769 -2.9296 -2.9296 -2.8492 -2.8492 -2.7944 -2.7944 -1.3297 -1.3297 -0.3674 -0.3674 0.3222 0.3222 0.7281 0.7281 1.3506 1.3506 1.6907 1.6907 6.0105 6.0105 8.9283 8.9283 10.5201 10.5201 10.7125 10.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1015-0.3078 ( 2598 PWs) bands (ev): -11.5549 -11.5549 -11.1535 -11.1535 -3.2682 -3.2682 -3.2182 -3.2182 -2.9514 -2.9514 -2.8618 -2.8618 -2.8166 -2.8166 -1.1920 -1.1920 0.3467 0.3467 0.5815 0.5815 1.1760 1.1760 1.4064 1.4064 1.5511 1.5511 5.9760 5.9760 9.2171 9.2171 9.7697 9.7698 10.8485 10.8485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1015-0.0624 ( 2608 PWs) bands (ev): -11.6506 -11.6506 -11.2222 -11.2222 -3.2845 -3.2845 -3.2395 -3.2395 -2.9817 -2.9817 -2.8476 -2.8476 -2.8311 -2.8311 -1.1044 -1.1044 0.8029 0.8029 1.0868 1.0868 1.2214 1.2214 1.4388 1.4388 1.5959 1.5959 5.7824 5.7824 8.6214 8.6214 10.2536 10.2536 10.7771 10.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1015 0.1829 ( 2607 PWs) bands (ev): -11.6290 -11.6290 -11.2472 -11.2472 -3.2816 -3.2816 -3.2391 -3.2391 -2.9780 -2.9780 -2.8505 -2.8505 -2.8278 -2.8278 -1.0527 -1.0527 0.6222 0.6222 1.1409 1.1409 1.2327 1.2327 1.4038 1.4038 1.6810 1.6810 5.8545 5.8545 8.5447 8.5447 10.1577 10.1577 10.8670 10.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1015-1.5347 ( 2602 PWs) bands (ev): -11.4968 -11.4968 -11.2190 -11.2190 -3.2690 -3.2690 -3.2188 -3.2188 -2.9481 -2.9481 -2.8628 -2.8628 -2.8143 -2.8143 -1.1482 -1.1482 0.3441 0.3441 0.6732 0.6732 1.1216 1.1216 1.3099 1.3099 1.5443 1.5443 6.0460 6.0460 9.2786 9.2786 9.9755 9.9755 10.7346 10.7346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1015-1.2893 ( 2592 PWs) bands (ev): -11.3104 -11.3104 -11.1651 -11.1651 -3.2538 -3.2538 -3.1896 -3.1896 -2.9337 -2.9337 -2.8516 -2.8516 -2.7959 -2.7959 -1.3981 -1.3981 -0.2192 -0.2192 0.4956 0.4956 0.9329 0.9329 1.1266 1.1266 1.4609 1.4609 5.9737 5.9737 9.5755 9.5755 10.2054 10.2054 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1015-1.0439 ( 2602 PWs) bands (ev): -11.1767 -11.1767 -11.1196 -11.1196 -3.2496 -3.2496 -3.1648 -3.1648 -2.9442 -2.9442 -2.8116 -2.8116 -2.7785 -2.7785 -1.5505 -1.5505 -0.6901 -0.6901 0.3074 0.3074 0.6550 0.6550 1.2523 1.2523 1.5036 1.5036 5.7945 5.7945 9.1307 9.1307 10.2998 10.2998 10.7846 10.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1015-0.7985 ( 2592 PWs) bands (ev): -11.2326 -11.2326 -11.0620 -11.0620 -3.2506 -3.2506 -3.1560 -3.1560 -2.9391 -2.9391 -2.8108 -2.8108 -2.7715 -2.7715 -1.4966 -1.4966 -0.7653 -0.7653 0.2520 0.2520 0.5138 0.5138 1.2817 1.2817 1.6760 1.6760 5.8246 5.8246 8.8913 8.8913 10.4893 10.4894 10.8581 10.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1175-0.6638 ( 2597 PWs) bands (ev): -11.3182 -11.3182 -11.0791 -11.0791 -3.2593 -3.2593 -3.1614 -3.1614 -2.9521 -2.9521 -2.8127 -2.8127 -2.7856 -2.7856 -1.4809 -1.4809 -0.7186 -0.7186 0.5229 0.5229 0.6035 0.6035 1.6062 1.6062 1.7242 1.7242 5.6872 5.6872 8.4417 8.4417 10.6323 10.6323 10.9172 10.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1175-0.4184 ( 2582 PWs) bands (ev): -11.4886 -11.4886 -11.1531 -11.1531 -3.2613 -3.2613 -3.2056 -3.2056 -2.9423 -2.9423 -2.8590 -2.8590 -2.8115 -2.8115 -1.2413 -1.2413 -0.0762 -0.0762 0.7690 0.7690 0.8549 0.8549 1.5470 1.5470 1.6762 1.6762 5.9471 5.9471 8.6931 8.6931 10.2169 10.2169 11.0013 11.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1175-0.1731 ( 2607 PWs) bands (ev): -11.6290 -11.6290 -11.2472 -11.2472 -3.2816 -3.2816 -3.2391 -3.2391 -2.9780 -2.9780 -2.8505 -2.8505 -2.8278 -2.8278 -1.0527 -1.0527 0.6222 0.6222 1.1409 1.1409 1.2327 1.2327 1.4038 1.4038 1.6810 1.6810 5.8545 5.8545 8.5447 8.5447 10.1577 10.1577 10.8670 10.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1175 0.0723 ( 2613 PWs) bands (ev): -11.6687 -11.6687 -11.3039 -11.3039 -3.2910 -3.2910 -3.2480 -3.2480 -2.9941 -2.9941 -2.8408 -2.8408 -2.8326 -2.8326 -0.9407 -0.9407 0.7400 0.7400 1.2815 1.2815 1.3657 1.3657 1.6063 1.6063 1.6790 1.6790 5.7547 5.7547 8.0832 8.0832 10.6524 10.6524 10.7618 10.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1175-1.6453 ( 2619 PWs) bands (ev): -11.5876 -11.5876 -11.2942 -11.2942 -3.2838 -3.2838 -3.2361 -3.2361 -2.9757 -2.9757 -2.8482 -2.8482 -2.8271 -2.8271 -0.9635 -0.9635 0.6683 0.6683 0.9885 0.9885 1.1711 1.1711 1.4376 1.4376 1.6476 1.6476 5.9738 5.9738 8.6065 8.6065 10.3832 10.3832 10.8395 10.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1175-1.3999 ( 2607 PWs) bands (ev): -11.4191 -11.4191 -11.2295 -11.2295 -3.2682 -3.2682 -3.2091 -3.2091 -2.9460 -2.9460 -2.8560 -2.8560 -2.8110 -2.8110 -1.2281 -1.2281 0.1687 0.1687 0.8456 0.8456 0.9300 0.9300 1.0961 1.0961 1.6293 1.6293 5.9975 5.9975 9.2352 9.2352 10.3515 10.3515 11.0150 11.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1175-1.1546 ( 2603 PWs) bands (ev): -11.2498 -11.2498 -11.1513 -11.1513 -3.2620 -3.2620 -3.1732 -3.1732 -2.9585 -2.9585 -2.8162 -2.8162 -2.7894 -2.7894 -1.5260 -1.5260 -0.5648 -0.5648 0.5688 0.5688 0.8404 0.8404 1.3001 1.3001 1.6000 1.6000 5.6776 5.6776 8.8599 8.8599 10.7445 10.7445 10.8086 10.8086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1175-0.9092 ( 2596 PWs) bands (ev): -11.2122 -11.2122 -11.0812 -11.0812 -3.2672 -3.2672 -3.1569 -3.1569 -2.9596 -2.9596 -2.8014 -2.8014 -2.7537 -2.7537 -1.6083 -1.6083 -0.9331 -0.9331 0.4501 0.4501 0.6506 0.6506 1.5654 1.5654 1.6465 1.6465 5.4978 5.4978 8.5112 8.5112 10.5677 10.5677 10.8626 10.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4156 0.1106 ( 2604 PWs) bands (ev): -11.2220 -11.2220 -11.0722 -11.0722 -3.2503 -3.2503 -3.1573 -3.1573 -2.9398 -2.9398 -2.8098 -2.8098 -2.7749 -2.7749 -1.5664 -1.5664 -0.8077 -0.8077 0.2353 0.2353 0.6753 0.6753 1.3973 1.3973 1.6487 1.6487 5.7101 5.7101 8.7959 8.7959 10.2939 10.2939 11.0356 11.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4156 0.3560 ( 2582 PWs) bands (ev): -11.3472 -11.3472 -11.1256 -11.1256 -3.2515 -3.2515 -3.1828 -3.1828 -2.9298 -2.9298 -2.8517 -2.8517 -2.7952 -2.7952 -1.3926 -1.3926 -0.3595 -0.3595 0.4288 0.4288 0.8335 0.8335 1.4140 1.4140 1.5372 1.5372 5.9438 5.9438 9.0203 9.0203 10.4655 10.4655 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4156 0.6014 ( 2602 PWs) bands (ev): -11.4968 -11.4968 -11.2190 -11.2190 -3.2690 -3.2690 -3.2188 -3.2188 -2.9481 -2.9481 -2.8628 -2.8628 -2.8143 -2.8143 -1.1482 -1.1482 0.3441 0.3441 0.6732 0.6732 1.1216 1.1216 1.3099 1.3099 1.5443 1.5443 6.0460 6.0460 9.2786 9.2786 9.9755 9.9755 10.7346 10.7346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4156 0.8467 ( 2619 PWs) bands (ev): -11.5876 -11.5876 -11.2942 -11.2942 -3.2838 -3.2838 -3.2361 -3.2361 -2.9757 -2.9757 -2.8482 -2.8482 -2.8271 -2.8271 -0.9635 -0.9635 0.6683 0.6683 0.9885 0.9885 1.1711 1.1711 1.4376 1.4376 1.6476 1.6476 5.9738 5.9738 8.6065 8.6065 10.3832 10.3832 10.8395 10.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4156-0.8708 ( 2621 PWs) bands (ev): -11.5743 -11.5743 -11.3089 -11.3089 -3.2827 -3.2827 -3.2358 -3.2358 -2.9742 -2.9742 -2.8493 -2.8493 -2.8260 -2.8260 -0.9361 -0.9361 0.5650 0.5650 1.0746 1.0746 1.1464 1.1464 1.4152 1.4152 1.6791 1.6791 6.0059 6.0059 8.5734 8.5734 10.3321 10.3322 10.8779 10.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4156-0.6255 ( 2600 PWs) bands (ev): -11.4625 -11.4625 -11.2563 -11.2563 -3.2693 -3.2693 -3.2190 -3.2190 -2.9468 -2.9468 -2.8631 -2.8631 -2.8135 -2.8135 -1.1308 -1.1308 0.3402 0.3402 0.8005 0.8005 0.9657 0.9657 1.2995 1.2995 1.5602 1.5602 6.0744 6.0744 9.3215 9.3215 10.0568 10.0568 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4156-0.3801 ( 2594 PWs) bands (ev): -11.3070 -11.3070 -11.1682 -11.1682 -3.2523 -3.2523 -3.1881 -3.1881 -2.9317 -2.9317 -2.8527 -2.8527 -2.7959 -2.7959 -1.4189 -1.4189 -0.3042 -0.3042 0.5131 0.5131 0.9354 0.9354 1.2378 1.2378 1.5011 1.5011 5.9269 5.9269 9.2621 9.2621 10.3039 10.3039 10.6752 10.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4156-0.1347 ( 2597 PWs) bands (ev): -11.2016 -11.2016 -11.0932 -11.0932 -3.2498 -3.2498 -3.1609 -3.1609 -2.9419 -2.9419 -2.8099 -2.8099 -2.7781 -2.7781 -1.5871 -1.5871 -0.7769 -0.7769 0.2563 0.2563 0.7349 0.7349 1.3818 1.3818 1.5812 1.5812 5.6958 5.6958 8.8843 8.8843 10.2343 10.2343 10.9710 10.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1966-0.0000 ( 2590 PWs) bands (ev): -11.1437 -11.1437 -11.0778 -11.0778 -3.2159 -3.2159 -3.1675 -3.1675 -2.9009 -2.9009 -2.8129 -2.8129 -2.8013 -2.8013 -1.5149 -1.5149 -0.5669 -0.5669 -0.1988 -0.1988 0.4294 0.4294 1.2813 1.2813 1.4142 1.4142 6.0058 6.0058 9.5997 9.5997 9.7947 9.7947 11.3079 11.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1966 0.2454 ( 2595 PWs) bands (ev): -11.1947 -11.1947 -11.1023 -11.1023 -3.2309 -3.2309 -3.1703 -3.1703 -2.9104 -2.9104 -2.8348 -2.8348 -2.7930 -2.7930 -1.4963 -1.4963 -0.5174 -0.5174 0.0728 0.0728 0.5980 0.5980 1.2590 1.2590 1.3849 1.3849 6.0119 6.0119 9.6352 9.6352 9.8789 9.8789 10.9067 10.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1966 0.4907 ( 2592 PWs) bands (ev): -11.3104 -11.3104 -11.1651 -11.1651 -3.2538 -3.2538 -3.1896 -3.1896 -2.9337 -2.9337 -2.8516 -2.8516 -2.7959 -2.7959 -1.3981 -1.3981 -0.2192 -0.2192 0.4956 0.4956 0.9329 0.9329 1.1266 1.1266 1.4609 1.4609 5.9737 5.9737 9.5755 9.5755 10.2054 10.2054 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1966 0.7361 ( 2607 PWs) bands (ev): -11.4191 -11.4191 -11.2295 -11.2295 -3.2682 -3.2682 -3.2091 -3.2091 -2.9460 -2.9460 -2.8560 -2.8560 -2.8110 -2.8110 -1.2281 -1.2281 0.1687 0.1687 0.8456 0.8456 0.9300 0.9300 1.0961 1.0961 1.6293 1.6293 5.9975 5.9975 9.2352 9.2352 10.3515 10.3515 11.0150 11.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1966-0.9815 ( 2600 PWs) bands (ev): -11.4625 -11.4625 -11.2563 -11.2563 -3.2693 -3.2693 -3.2190 -3.2190 -2.9468 -2.9468 -2.8631 -2.8631 -2.8135 -2.8135 -1.1308 -1.1308 0.3402 0.3402 0.8005 0.8005 0.9657 0.9657 1.2995 1.2995 1.5602 1.5602 6.0744 6.0744 9.3215 9.3215 10.0568 10.0568 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1966-0.7361 ( 2607 PWs) bands (ev): -11.4191 -11.4191 -11.2295 -11.2295 -3.2682 -3.2682 -3.2091 -3.2091 -2.9460 -2.9460 -2.8560 -2.8560 -2.8110 -2.8110 -1.2281 -1.2281 0.1687 0.1687 0.8456 0.8456 0.9300 0.9300 1.0961 1.0961 1.6293 1.6293 5.9975 5.9975 9.2352 9.2352 10.3515 10.3515 11.0150 11.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1966-0.4907 ( 2592 PWs) bands (ev): -11.3104 -11.3104 -11.1651 -11.1651 -3.2538 -3.2538 -3.1896 -3.1896 -2.9337 -2.9337 -2.8516 -2.8516 -2.7959 -2.7959 -1.3981 -1.3981 -0.2192 -0.2192 0.4956 0.4956 0.9329 0.9329 1.1266 1.1266 1.4609 1.4609 5.9737 5.9737 9.5755 9.5755 10.2054 10.2054 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1966-0.2454 ( 2595 PWs) bands (ev): -11.1947 -11.1947 -11.1023 -11.1023 -3.2309 -3.2309 -3.1703 -3.1703 -2.9104 -2.9104 -2.8348 -2.8348 -2.7930 -2.7930 -1.4963 -1.4963 -0.5174 -0.5174 0.0728 0.0728 0.5980 0.5980 1.2590 1.2590 1.3849 1.3849 6.0119 6.0119 9.6352 9.6352 9.8789 9.8789 10.9067 10.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9775-0.1106 ( 2593 PWs) bands (ev): -11.1252 -11.1252 -11.0981 -11.0981 -3.2195 -3.2195 -3.1673 -3.1673 -2.9046 -2.9046 -2.8177 -2.8177 -2.7919 -2.7919 -1.4073 -1.4073 -0.4193 -0.4193 -0.0869 -0.0869 0.0618 0.0618 1.1288 1.1288 1.4080 1.4080 6.1687 6.1687 9.6950 9.6950 10.3474 10.3474 10.9932 10.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9775 0.1347 ( 2594 PWs) bands (ev): -11.1349 -11.1349 -11.0877 -11.0877 -3.2181 -3.2181 -3.1672 -3.1672 -2.9029 -2.9029 -2.8162 -2.8162 -2.7954 -2.7954 -1.4553 -1.4553 -0.5180 -0.5180 -0.0705 -0.0705 0.1949 0.1949 1.1244 1.1244 1.4762 1.4762 6.1027 6.1027 9.5530 9.5530 10.2029 10.2029 11.0861 11.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9775 0.3801 ( 2602 PWs) bands (ev): -11.1767 -11.1767 -11.1196 -11.1196 -3.2496 -3.2496 -3.1648 -3.1648 -2.9442 -2.9442 -2.8116 -2.8116 -2.7785 -2.7785 -1.5505 -1.5505 -0.6901 -0.6901 0.3074 0.3074 0.6550 0.6550 1.2523 1.2523 1.5036 1.5036 5.7945 5.7945 9.1307 9.1307 10.2998 10.2998 10.7846 10.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9775 0.6255 ( 2603 PWs) bands (ev): -11.2498 -11.2498 -11.1513 -11.1513 -3.2620 -3.2620 -3.1732 -3.1732 -2.9585 -2.9585 -2.8162 -2.8162 -2.7894 -2.7894 -1.5260 -1.5260 -0.5648 -0.5648 0.5688 0.5688 0.8404 0.8404 1.3001 1.3001 1.6000 1.6000 5.6776 5.6776 8.8599 8.8599 10.7445 10.7445 10.8086 10.8086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9775-1.0921 ( 2594 PWs) bands (ev): -11.3070 -11.3070 -11.1682 -11.1682 -3.2523 -3.2523 -3.1881 -3.1881 -2.9317 -2.9317 -2.8527 -2.8527 -2.7959 -2.7959 -1.4189 -1.4189 -0.3042 -0.3042 0.5131 0.5131 0.9354 0.9354 1.2378 1.2378 1.5011 1.5011 5.9269 5.9269 9.2621 9.2621 10.3039 10.3039 10.6753 10.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9775-0.8467 ( 2592 PWs) bands (ev): -11.3104 -11.3104 -11.1651 -11.1651 -3.2538 -3.2538 -3.1896 -3.1896 -2.9337 -2.9337 -2.8516 -2.8516 -2.7959 -2.7959 -1.3981 -1.3981 -0.2192 -0.2192 0.4956 0.4956 0.9329 0.9329 1.1266 1.1266 1.4609 1.4609 5.9737 5.9737 9.5755 9.5755 10.2054 10.2054 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9775-0.6014 ( 2598 PWs) bands (ev): -11.2553 -11.2553 -11.1467 -11.1467 -3.2630 -3.2630 -3.1763 -3.1763 -2.9601 -2.9601 -2.8177 -2.8177 -2.7878 -2.7878 -1.4649 -1.4649 -0.4480 -0.4480 0.6266 0.6266 0.7552 0.7552 1.0717 1.0717 1.5164 1.5164 5.8114 5.8114 9.1653 9.1653 10.6357 10.6358 10.9853 11.0970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9775-0.3560 ( 2601 PWs) bands (ev): -11.1712 -11.1712 -11.1265 -11.1265 -3.2499 -3.2499 -3.1667 -3.1667 -2.9453 -2.9453 -2.8137 -2.8137 -2.7757 -2.7757 -1.4683 -1.4683 -0.5876 -0.5876 0.3185 0.3185 0.5018 0.5018 1.1704 1.1704 1.3810 1.3810 5.9470 5.9470 9.4183 9.4183 10.4000 10.4000 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7585-0.2213 ( 2591 PWs) bands (ev): -11.2183 -11.2183 -11.0792 -11.0792 -3.2511 -3.2511 -3.1616 -3.1616 -2.9427 -2.9427 -2.8142 -2.8142 -2.7697 -2.7697 -1.3522 -1.3522 -0.5579 -0.5579 0.1373 0.1373 0.4250 0.4250 1.0850 1.0850 1.4593 1.4593 6.0684 6.0684 9.3984 9.3984 10.5611 10.5611 10.9427 10.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7585 0.0241 ( 2600 PWs) bands (ev): -11.2398 -11.2398 -11.0570 -11.0570 -3.2375 -3.2375 -3.1608 -3.1608 -2.9111 -2.9111 -2.8329 -2.8329 -2.7851 -2.7851 -1.3426 -1.3426 -0.3503 -0.3503 -0.1530 -0.1530 0.4070 0.4070 0.9643 0.9643 1.6050 1.6050 6.1822 6.1822 9.6000 9.6000 10.4283 10.4283 10.9316 10.9316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7585 0.2695 ( 2592 PWs) bands (ev): -11.2326 -11.2326 -11.0620 -11.0620 -3.2506 -3.2506 -3.1560 -3.1560 -2.9391 -2.9391 -2.8108 -2.8108 -2.7715 -2.7715 -1.4966 -1.4966 -0.7653 -0.7653 0.2520 0.2520 0.5138 0.5138 1.2817 1.2817 1.6760 1.6760 5.8246 5.8246 8.8913 8.8913 10.4894 10.4894 10.8581 10.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7585 0.5148 ( 2596 PWs) bands (ev): -11.2122 -11.2122 -11.0812 -11.0812 -3.2672 -3.2672 -3.1569 -3.1569 -2.9596 -2.9596 -2.8014 -2.8014 -2.7537 -2.7537 -1.6083 -1.6083 -0.9331 -0.9331 0.4501 0.4501 0.6506 0.6506 1.5654 1.5654 1.6465 1.6465 5.4978 5.4978 8.5112 8.5112 10.5677 10.5677 10.8626 10.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7585-1.2028 ( 2597 PWs) bands (ev): -11.2016 -11.2016 -11.0932 -11.0932 -3.2498 -3.2498 -3.1609 -3.1609 -2.9419 -2.9419 -2.8099 -2.8099 -2.7781 -2.7781 -1.5871 -1.5871 -0.7769 -0.7769 0.2563 0.2563 0.7349 0.7349 1.3818 1.3818 1.5812 1.5812 5.6958 5.6958 8.8843 8.8843 10.2343 10.2343 10.9710 10.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7585-0.9574 ( 2595 PWs) bands (ev): -11.1947 -11.1947 -11.1023 -11.1023 -3.2309 -3.2309 -3.1703 -3.1703 -2.9104 -2.9104 -2.8348 -2.8348 -2.7930 -2.7930 -1.4963 -1.4963 -0.5174 -0.5174 0.0728 0.0728 0.5980 0.5980 1.2590 1.2590 1.3849 1.3849 6.0119 6.0119 9.6352 9.6352 9.8789 9.8789 10.9067 10.9068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7585-0.7120 ( 2601 PWs) bands (ev): -11.1712 -11.1712 -11.1265 -11.1265 -3.2499 -3.2499 -3.1667 -3.1667 -2.9453 -2.9453 -2.8137 -2.8137 -2.7757 -2.7757 -1.4683 -1.4683 -0.5876 -0.5876 0.3185 0.3185 0.5018 0.5018 1.1704 1.1704 1.3810 1.3810 5.9470 5.9470 9.4183 9.4183 10.4000 10.4001 10.7480 10.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7585-0.4666 ( 2592 PWs) bands (ev): -11.1765 -11.1765 -11.1210 -11.1210 -3.2650 -3.2650 -3.1632 -3.1632 -2.9631 -2.9631 -2.8057 -2.8057 -2.7536 -2.7536 -1.4377 -1.4377 -0.7232 -0.7232 0.3723 0.3723 0.5988 0.5988 1.1478 1.1478 1.4223 1.4223 5.8441 5.8441 9.0467 9.0467 10.5507 10.5508 11.2114 11.2119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7194 0.4425 ( 2584 PWs) bands (ev): -11.1554 -11.1554 -11.1429 -11.1429 -3.2648 -3.2648 -3.1646 -3.1646 -2.9637 -2.9637 -2.8066 -2.8066 -2.7532 -2.7532 -1.3912 -1.3912 -0.6881 -0.6881 0.3464 0.3464 0.6318 0.6318 1.0268 1.0268 1.3788 1.3788 5.9175 5.9175 9.1310 9.1310 10.5630 10.5630 11.2910 11.2910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7194 0.6879 ( 2595 PWs) bands (ev): -11.1956 -11.1956 -11.1026 -11.1026 -3.2507 -3.2507 -3.1654 -3.1654 -2.9447 -2.9447 -2.8147 -2.8147 -2.7720 -2.7720 -1.3808 -1.3808 -0.5282 -0.5282 0.2112 0.2112 0.4261 0.4261 1.1476 1.1476 1.3253 1.3253 6.0602 6.0602 9.5288 9.5288 10.5457 10.5457 10.8033 10.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7194 0.9333 ( 2597 PWs) bands (ev): -11.2209 -11.2209 -11.0760 -11.0760 -3.2344 -3.2344 -3.1654 -3.1654 -2.9108 -2.9108 -2.8339 -2.8339 -2.7889 -2.7889 -1.4238 -1.4238 -0.4410 -0.4410 -0.0529 -0.0529 0.5137 0.5137 1.1369 1.1369 1.4794 1.4794 6.0990 6.0990 9.6864 9.6864 10.0615 10.0615 10.9201 10.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7194 1.1787 ( 2604 PWs) bands (ev): -11.2220 -11.2220 -11.0722 -11.0722 -3.2503 -3.2503 -3.1573 -3.1573 -2.9398 -2.9398 -2.8098 -2.8098 -2.7749 -2.7749 -1.5664 -1.5664 -0.8077 -0.8077 0.2353 0.2353 0.6753 0.6753 1.3973 1.3973 1.6487 1.6487 5.7101 5.7101 8.7959 8.7959 10.2939 10.2939 11.0356 11.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7194-0.5389 ( 2608 PWs) bands (ev): -11.2171 -11.2171 -11.0754 -11.0754 -3.2680 -3.2680 -3.1558 -3.1558 -2.9587 -2.9587 -2.8006 -2.8006 -2.7532 -2.7532 -1.6364 -1.6364 -0.9772 -0.9772 0.4297 0.4297 0.7127 0.7127 1.6066 1.6066 1.7222 1.7222 5.4265 5.4265 8.3942 8.3942 10.4977 10.4977 10.8031 10.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9384 0.3319 ( 2595 PWs) bands (ev): -11.1956 -11.1956 -11.1026 -11.1026 -3.2507 -3.2507 -3.1654 -3.1654 -2.9447 -2.9447 -2.8147 -2.8147 -2.7720 -2.7720 -1.3808 -1.3808 -0.5282 -0.5282 0.2112 0.2112 0.4261 0.4261 1.1476 1.1476 1.3253 1.3253 6.0602 6.0602 9.5288 9.5288 10.5457 10.5457 10.8033 10.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9384 0.5773 ( 2595 PWs) bands (ev): -11.2923 -11.2923 -11.1091 -11.1091 -3.2629 -3.2629 -3.1746 -3.1746 -2.9594 -2.9594 -2.8179 -2.8179 -2.7850 -2.7850 -1.3698 -1.3698 -0.4025 -0.4025 0.4537 0.4537 0.7089 0.7089 1.0893 1.0893 1.4347 1.4347 5.9475 5.9475 9.2508 9.2508 10.6163 10.6163 11.2194 11.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9384 0.8226 ( 2594 PWs) bands (ev): -11.3525 -11.3525 -11.1210 -11.1210 -3.2552 -3.2552 -3.1865 -3.1865 -2.9350 -2.9350 -2.8493 -2.8493 -2.7953 -2.7953 -1.3363 -1.3363 -0.1337 -0.1337 0.2986 0.2986 0.8727 0.8727 1.1605 1.1605 1.4419 1.4419 6.0569 6.0569 9.7059 9.7059 10.2136 10.2136 10.5884 10.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9384 1.0680 ( 2582 PWs) bands (ev): -11.3472 -11.3472 -11.1256 -11.1256 -3.2515 -3.2515 -3.1828 -3.1828 -2.9298 -2.9298 -2.8517 -2.8517 -2.7952 -2.7952 -1.3926 -1.3926 -0.3595 -0.3595 0.4288 0.4288 0.8335 0.8335 1.4140 1.4140 1.5372 1.5372 5.9438 5.9438 9.0203 9.0203 10.4655 10.4655 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9384-0.6496 ( 2600 PWs) bands (ev): -11.2840 -11.2840 -11.1152 -11.1152 -3.2605 -3.2605 -3.1670 -3.1670 -2.9551 -2.9551 -2.8140 -2.8140 -2.7885 -2.7885 -1.5317 -1.5317 -0.6747 -0.6747 0.5377 0.5377 0.7619 0.7619 1.5558 1.5558 1.6541 1.6541 5.6283 5.6283 8.5594 8.5594 10.6512 10.6512 10.8843 10.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9384-0.4042 ( 2597 PWs) bands (ev): -11.2016 -11.2016 -11.0932 -11.0932 -3.2498 -3.2498 -3.1609 -3.1609 -2.9419 -2.9419 -2.8099 -2.8099 -2.7781 -2.7781 -1.5871 -1.5871 -0.7769 -0.7769 0.2563 0.2563 0.7349 0.7349 1.3818 1.3818 1.5812 1.5812 5.6958 5.6958 8.8843 8.8843 10.2343 10.2343 10.9710 10.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9384-0.1588 ( 2600 PWs) bands (ev): -11.1414 -11.1414 -11.0804 -11.0804 -3.2167 -3.2167 -3.1674 -3.1674 -2.9015 -2.9015 -2.8141 -2.8141 -2.7994 -2.7994 -1.4983 -1.4983 -0.5626 -0.5626 -0.1469 -0.1469 0.3527 0.3527 1.2173 1.2173 1.4550 1.4550 6.0349 6.0349 9.5339 9.5339 9.9590 9.9590 11.2174 11.2175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9384 0.0865 ( 2596 PWs) bands (ev): -11.1171 -11.1171 -11.1065 -11.1065 -3.2201 -3.2201 -3.1674 -3.1674 -2.9054 -2.9054 -2.8183 -2.8183 -2.7905 -2.7905 -1.3853 -1.3853 -0.3493 -0.3493 -0.1066 -0.1066 -0.0224 -0.0224 1.2255 1.2255 1.2954 1.2954 6.1959 6.1959 9.8047 9.8047 10.3516 10.3516 10.9610 10.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1574 0.2213 ( 2597 PWs) bands (ev): -11.2209 -11.2209 -11.0760 -11.0760 -3.2344 -3.2344 -3.1654 -3.1654 -2.9108 -2.9108 -2.8339 -2.8339 -2.7889 -2.7889 -1.4238 -1.4238 -0.4410 -0.4410 -0.0529 -0.0529 0.5137 0.5137 1.1369 1.1369 1.4794 1.4794 6.0990 6.0990 9.6864 9.6864 10.0615 10.0615 10.9202 10.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1574 0.4666 ( 2594 PWs) bands (ev): -11.3525 -11.3525 -11.1210 -11.1210 -3.2552 -3.2552 -3.1865 -3.1865 -2.9350 -2.9350 -2.8493 -2.8493 -2.7953 -2.7953 -1.3363 -1.3363 -0.1337 -0.1337 0.2986 0.2986 0.8727 0.8727 1.1605 1.1605 1.4419 1.4419 6.0569 6.0569 9.7059 9.7059 10.2136 10.2136 10.5884 10.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1574 0.7120 ( 2597 PWs) bands (ev): -11.4638 -11.4638 -11.1813 -11.1813 -3.2706 -3.2706 -3.2082 -3.2082 -2.9496 -2.9496 -2.8523 -2.8523 -2.8130 -2.8130 -1.2198 -1.2198 0.2703 0.2703 0.6851 0.6851 0.9132 0.9132 1.1820 1.1820 1.5583 1.5583 6.0100 6.0100 9.3930 9.3930 10.2699 10.2699 11.0399 11.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1574 0.9574 ( 2602 PWs) bands (ev): -11.4968 -11.4968 -11.2190 -11.2190 -3.2690 -3.2690 -3.2188 -3.2188 -2.9481 -2.9481 -2.8628 -2.8628 -2.8143 -2.8143 -1.1482 -1.1482 0.3441 0.3441 0.6732 0.6732 1.1216 1.1216 1.3099 1.3099 1.5443 1.5443 6.0460 6.0460 9.2786 9.2786 9.9755 9.9755 10.7346 10.7346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1574-0.7602 ( 2593 PWs) bands (ev): -11.4348 -11.4348 -11.2124 -11.2124 -3.2643 -3.2643 -3.2082 -3.2082 -2.9430 -2.9430 -2.8587 -2.8587 -2.8104 -2.8104 -1.2341 -1.2341 0.0128 0.0128 0.8128 0.8128 0.9572 0.9572 1.2771 1.2771 1.6720 1.6720 5.9750 5.9750 8.9333 8.9333 10.3245 10.3245 10.9986 10.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1574-0.5148 ( 2594 PWs) bands (ev): -11.3070 -11.3070 -11.1682 -11.1682 -3.2523 -3.2523 -3.1881 -3.1881 -2.9317 -2.9317 -2.8527 -2.8527 -2.7959 -2.7959 -1.4189 -1.4189 -0.3042 -0.3042 0.5131 0.5131 0.9354 0.9354 1.2378 1.2378 1.5011 1.5011 5.9269 5.9269 9.2621 9.2621 10.3039 10.3039 10.6752 10.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1574-0.2695 ( 2592 PWs) bands (ev): -11.1777 -11.1777 -11.1195 -11.1195 -3.2294 -3.2294 -3.1723 -3.1723 -2.9101 -2.9101 -2.8352 -2.8352 -2.7948 -2.7948 -1.5243 -1.5243 -0.5470 -0.5470 0.1434 0.1434 0.6095 0.6095 1.2629 1.2629 1.3951 1.3951 5.9746 5.9746 9.5377 9.5377 9.8887 9.8887 10.8923 10.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1574-0.0241 ( 2600 PWs) bands (ev): -11.1414 -11.1414 -11.0804 -11.0804 -3.2167 -3.2167 -3.1674 -3.1674 -2.9015 -2.9015 -2.8141 -2.8141 -2.7994 -2.7994 -1.4983 -1.4983 -0.5626 -0.5626 -0.1469 -0.1469 0.3527 0.3527 1.2173 1.2173 1.4550 1.4550 6.0349 6.0349 9.5339 9.5339 9.9590 9.9590 11.2174 11.2175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3764 0.1106 ( 2604 PWs) bands (ev): -11.2220 -11.2220 -11.0722 -11.0722 -3.2503 -3.2503 -3.1573 -3.1573 -2.9398 -2.9398 -2.8098 -2.8098 -2.7749 -2.7749 -1.5664 -1.5664 -0.8077 -0.8077 0.2353 0.2353 0.6753 0.6753 1.3973 1.3973 1.6487 1.6487 5.7101 5.7101 8.7959 8.7959 10.2939 10.2939 11.0356 11.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3764 0.3560 ( 2582 PWs) bands (ev): -11.3472 -11.3472 -11.1256 -11.1256 -3.2515 -3.2515 -3.1828 -3.1828 -2.9298 -2.9298 -2.8517 -2.8517 -2.7952 -2.7952 -1.3926 -1.3926 -0.3595 -0.3595 0.4288 0.4288 0.8335 0.8335 1.4140 1.4140 1.5372 1.5372 5.9438 5.9438 9.0203 9.0203 10.4655 10.4655 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3764 0.6014 ( 2602 PWs) bands (ev): -11.4968 -11.4968 -11.2190 -11.2190 -3.2690 -3.2690 -3.2188 -3.2188 -2.9481 -2.9481 -2.8628 -2.8628 -2.8143 -2.8143 -1.1482 -1.1482 0.3441 0.3441 0.6732 0.6732 1.1216 1.1216 1.3099 1.3099 1.5443 1.5443 6.0460 6.0460 9.2786 9.2786 9.9755 9.9755 10.7346 10.7346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3764 0.8467 ( 2619 PWs) bands (ev): -11.5876 -11.5876 -11.2942 -11.2942 -3.2838 -3.2838 -3.2361 -3.2361 -2.9757 -2.9757 -2.8482 -2.8482 -2.8271 -2.8271 -0.9635 -0.9635 0.6683 0.6683 0.9885 0.9885 1.1711 1.1711 1.4376 1.4376 1.6476 1.6476 5.9738 5.9738 8.6065 8.6065 10.3832 10.3832 10.8395 10.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3764-0.8708 ( 2621 PWs) bands (ev): -11.5743 -11.5743 -11.3089 -11.3089 -3.2827 -3.2827 -3.2358 -3.2358 -2.9742 -2.9742 -2.8493 -2.8493 -2.8260 -2.8260 -0.9361 -0.9361 0.5650 0.5650 1.0746 1.0746 1.1464 1.1464 1.4152 1.4152 1.6791 1.6791 6.0059 6.0059 8.5734 8.5734 10.3321 10.3321 10.8779 10.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3764-0.6255 ( 2600 PWs) bands (ev): -11.4625 -11.4625 -11.2563 -11.2563 -3.2693 -3.2693 -3.2190 -3.2190 -2.9468 -2.9468 -2.8631 -2.8631 -2.8135 -2.8135 -1.1308 -1.1308 0.3402 0.3402 0.8005 0.8005 0.9657 0.9657 1.2995 1.2995 1.5602 1.5602 6.0744 6.0744 9.3215 9.3215 10.0568 10.0568 10.6670 10.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3764-0.3801 ( 2594 PWs) bands (ev): -11.3070 -11.3070 -11.1682 -11.1682 -3.2523 -3.2523 -3.1881 -3.1881 -2.9317 -2.9317 -2.8527 -2.8527 -2.7959 -2.7959 -1.4189 -1.4189 -0.3042 -0.3042 0.5131 0.5131 0.9354 0.9354 1.2378 1.2378 1.5011 1.5011 5.9269 5.9269 9.2621 9.2621 10.3039 10.3039 10.6753 10.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3764-0.1347 ( 2597 PWs) bands (ev): -11.2016 -11.2016 -11.0932 -11.0932 -3.2498 -3.2498 -3.1609 -3.1609 -2.9419 -2.9419 -2.8099 -2.8099 -2.7781 -2.7781 -1.5871 -1.5871 -0.7769 -0.7769 0.2563 0.2563 0.7349 0.7349 1.3818 1.3818 1.5812 1.5812 5.6958 5.6958 8.8843 8.8843 10.2343 10.2343 10.9710 10.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1567 0.8851 ( 2608 PWs) bands (ev): -11.2171 -11.2171 -11.0754 -11.0754 -3.2680 -3.2680 -3.1558 -3.1558 -2.9587 -2.9587 -2.8006 -2.8006 -2.7532 -2.7532 -1.6364 -1.6364 -0.9772 -0.9772 0.4297 0.4297 0.7127 0.7127 1.6066 1.6066 1.7222 1.7222 5.4265 5.4265 8.3942 8.3942 10.4977 10.4977 10.8031 10.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1567 1.1305 ( 2600 PWs) bands (ev): -11.2840 -11.2840 -11.1152 -11.1152 -3.2605 -3.2605 -3.1670 -3.1670 -2.9551 -2.9551 -2.8140 -2.8140 -2.7885 -2.7885 -1.5317 -1.5317 -0.6747 -0.6747 0.5377 0.5377 0.7619 0.7619 1.5558 1.5558 1.6541 1.6541 5.6283 5.6283 8.5594 8.5594 10.6512 10.6512 10.8837 10.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1567 1.3758 ( 2593 PWs) bands (ev): -11.4348 -11.4348 -11.2124 -11.2124 -3.2643 -3.2643 -3.2082 -3.2082 -2.9430 -2.9430 -2.8587 -2.8587 -2.8104 -2.8104 -1.2341 -1.2341 0.0128 0.0128 0.8128 0.8128 0.9572 0.9572 1.2771 1.2771 1.6720 1.6720 5.9750 5.9750 8.9333 8.9333 10.3245 10.3245 10.9986 10.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1567 1.6212 ( 2621 PWs) bands (ev): -11.5743 -11.5743 -11.3089 -11.3089 -3.2827 -3.2827 -3.2358 -3.2358 -2.9742 -2.9742 -2.8493 -2.8493 -2.8260 -2.8260 -0.9361 -0.9361 0.5650 0.5650 1.0746 1.0746 1.1464 1.1464 1.4152 1.4152 1.6791 1.6791 6.0059 6.0059 8.5734 8.5734 10.3322 10.3322 10.8779 10.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1567-0.0964 ( 2616 PWs) bands (ev): -11.6294 -11.6294 -11.3484 -11.3484 -3.2909 -3.2909 -3.2449 -3.2449 -2.9903 -2.9903 -2.8406 -2.8406 -2.8305 -2.8305 -0.8183 -0.8183 0.5498 0.5498 1.2674 1.2674 1.3533 1.3533 1.6173 1.6173 1.6898 1.6898 5.8972 5.8972 8.0697 8.0697 10.6850 10.6851 10.7962 10.7962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6465 ev ! total energy = -217.74783405 Ry Harris-Foulkes estimate = -217.74783404 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.46761856 Ry hartree contribution = 78.82410361 Ry xc contribution = -68.77891692 Ry ewald contribution = -110.32540218 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file ZnCl2.save init_run : 6.30s CPU 6.62s WALL ( 1 calls) electrons : 174.46s CPU 181.42s WALL ( 1 calls) Called by init_run: wfcinit : 6.08s CPU 6.23s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 144.65s CPU 151.13s WALL ( 8 calls) sum_band : 29.31s CPU 29.59s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.42s CPU 0.45s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.31s WALL ( 4420 calls) cegterg : 139.76s CPU 141.54s WALL ( 2080 calls) Called by sum_band: sum_band:bec : 6.50s CPU 6.27s WALL ( 2080 calls) addusdens : 0.28s CPU 0.27s WALL ( 8 calls) Called by *egterg: h_psi : 113.66s CPU 115.68s WALL ( 7992 calls) s_psi : 2.96s CPU 3.01s WALL ( 7992 calls) g_psi : 0.10s CPU 0.11s WALL ( 5652 calls) cdiaghg : 22.77s CPU 22.52s WALL ( 7472 calls) cegterg:over : 2.04s CPU 1.97s WALL ( 5652 calls) cegterg:upda : 1.23s CPU 1.35s WALL ( 5652 calls) cegterg:last : 0.66s CPU 0.68s WALL ( 2080 calls) cdiaghg:chol : 1.15s CPU 1.25s WALL ( 7472 calls) cdiaghg:inve : 0.40s CPU 0.40s WALL ( 7472 calls) cdiaghg:para : 1.52s CPU 1.50s WALL ( 14944 calls) Called by h_psi: h_psi:vloc : 106.98s CPU 108.73s WALL ( 7992 calls) h_psi:vnl : 6.59s CPU 6.86s WALL ( 7992 calls) add_vuspsi : 3.68s CPU 3.75s WALL ( 7992 calls) General routines calbec : 3.84s CPU 4.06s WALL ( 10072 calls) fft : 0.07s CPU 0.09s WALL ( 242 calls) ffts : 0.01s CPU 0.02s WALL ( 64 calls) fftw : 119.89s CPU 122.03s WALL ( 897072 calls) interpolate : 0.03s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 31.08s CPU 32.14s WALL ( 897378 calls) PWSCF : 3m 8.42s CPU 3m35.04s WALL This run was terminated on: 17: 2:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=