Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:58:38 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 65 40 12 1492 724 130 Max 66 41 13 1494 745 133 Sum 2347 1457 465 53731 26411 4755 bravais-lattice index = 14 lattice parameter (alat) = 13.5756 a.u. unit-cell volume = 554.0278 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 13.575624 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.866030 celldm(5)= 0.866030 celldm(6)= 0.866030 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.866030 0.499992 0.000000 ) a(3) = ( 0.866030 0.232048 0.442883 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.732089 -1.047913 ) b(2) = ( 0.000000 2.000033 -1.047913 ) b(3) = ( 0.000000 0.000000 2.257931 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) N 5.00 14.00670 N( 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 0.2822414), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5644828), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.8467241), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.1289655), wk = 0.0019531 k( 6) = ( 0.0000000 0.2500041 -0.1309891), wk = 0.0039062 k( 7) = ( 0.0000000 0.2500041 0.1512523), wk = 0.0039062 k( 8) = ( 0.0000000 0.2500041 0.4334937), wk = 0.0039062 k( 9) = ( 0.0000000 0.2500041 0.7157351), wk = 0.0039062 k( 10) = ( 0.0000000 0.2500041 -1.2599546), wk = 0.0039062 k( 11) = ( 0.0000000 0.2500041 -0.9777132), wk = 0.0039062 k( 12) = ( 0.0000000 0.2500041 -0.6954718), wk = 0.0039062 k( 13) = ( 0.0000000 0.2500041 -0.4132304), wk = 0.0039062 k( 14) = ( 0.0000000 0.5000082 -0.2619781), wk = 0.0039062 k( 15) = ( 0.0000000 0.5000082 0.0202632), wk = 0.0039062 k( 16) = ( 0.0000000 0.5000082 0.3025046), wk = 0.0039062 k( 17) = ( 0.0000000 0.5000082 0.5847460), wk = 0.0039062 k( 18) = ( 0.0000000 0.5000082 -1.3909437), wk = 0.0039062 k( 19) = ( 0.0000000 0.5000082 -1.1087023), wk = 0.0039062 k( 20) = ( 0.0000000 0.5000082 -0.8264609), wk = 0.0039062 k( 21) = ( 0.0000000 0.5000082 -0.5442195), wk = 0.0039062 k( 22) = ( 0.0000000 0.7500124 -0.3929672), wk = 0.0039062 k( 23) = ( 0.0000000 0.7500124 -0.1107258), wk = 0.0039062 k( 24) = ( 0.0000000 0.7500124 0.1715156), wk = 0.0039062 k( 25) = ( 0.0000000 0.7500124 0.4537569), wk = 0.0039062 k( 26) = ( 0.0000000 0.7500124 -1.5219327), wk = 0.0039062 k( 27) = ( 0.0000000 0.7500124 -1.2396913), wk = 0.0039062 k( 28) = ( 0.0000000 0.7500124 -0.9574500), wk = 0.0039062 k( 29) = ( 0.0000000 0.7500124 -0.6752086), wk = 0.0039062 k( 30) = ( 0.0000000 -1.0000165 0.5239563), wk = 0.0019531 k( 31) = ( 0.0000000 -1.0000165 0.8061976), wk = 0.0039062 k( 32) = ( 0.0000000 -1.0000165 1.0884390), wk = 0.0039062 k( 33) = ( 0.0000000 -1.0000165 1.3706804), wk = 0.0039062 k( 34) = ( 0.0000000 -1.0000165 -0.6050093), wk = 0.0019531 k( 35) = ( 0.1250000 -0.2165111 -0.1309891), wk = 0.0039062 k( 36) = ( 0.1250000 -0.2165111 0.1512523), wk = 0.0039062 k( 37) = ( 0.1250000 -0.2165111 0.4334937), wk = 0.0039062 k( 38) = ( 0.1250000 -0.2165111 0.7157351), wk = 0.0039062 k( 39) = ( 0.1250000 -0.2165111 -1.2599546), wk = 0.0039062 k( 40) = ( 0.1250000 -0.2165111 -0.9777132), wk = 0.0039062 k( 41) = ( 0.1250000 -0.2165111 -0.6954718), wk = 0.0039062 k( 42) = ( 0.1250000 -0.2165111 -0.4132304), wk = 0.0039062 k( 43) = ( 0.1250000 0.0334930 -0.2619781), wk = 0.0039062 k( 44) = ( 0.1250000 0.0334930 0.0202632), wk = 0.0039062 k( 45) = ( 0.1250000 0.0334930 0.3025046), wk = 0.0039062 k( 46) = ( 0.1250000 0.0334930 0.5847460), wk = 0.0039062 k( 47) = ( 0.1250000 0.0334930 -1.3909437), wk = 0.0039062 k( 48) = ( 0.1250000 0.0334930 -1.1087023), wk = 0.0039062 k( 49) = ( 0.1250000 0.0334930 -0.8264609), wk = 0.0039062 k( 50) = ( 0.1250000 0.0334930 -0.5442195), wk = 0.0039062 k( 51) = ( 0.1250000 0.2834971 -0.3929672), wk = 0.0039062 k( 52) = ( 0.1250000 0.2834971 -0.1107258), wk = 0.0039062 k( 53) = ( 0.1250000 0.2834971 0.1715156), wk = 0.0039062 k( 54) = ( 0.1250000 0.2834971 0.4537569), wk = 0.0039062 k( 55) = ( 0.1250000 0.2834971 -1.5219327), wk = 0.0039062 k( 56) = ( 0.1250000 0.2834971 -1.2396913), wk = 0.0039062 k( 57) = ( 0.1250000 0.2834971 -0.9574500), wk = 0.0039062 k( 58) = ( 0.1250000 0.2834971 -0.6752086), wk = 0.0039062 k( 59) = ( 0.1250000 0.5335013 -0.5239563), wk = 0.0039062 k( 60) = ( 0.1250000 0.5335013 -0.2417149), wk = 0.0039062 k( 61) = ( 0.1250000 0.5335013 0.0405265), wk = 0.0039062 k( 62) = ( 0.1250000 0.5335013 0.3227679), wk = 0.0039062 k( 63) = ( 0.1250000 0.5335013 -1.6529218), wk = 0.0039062 k( 64) = ( 0.1250000 0.5335013 -1.3706804), wk = 0.0039062 k( 65) = ( 0.1250000 0.5335013 -1.0884390), wk = 0.0039062 k( 66) = ( 0.1250000 0.5335013 -0.8061976), wk = 0.0039062 k( 67) = ( 0.1250000 -1.2165276 0.3929672), wk = 0.0039062 k( 68) = ( 0.1250000 -1.2165276 0.6752086), wk = 0.0039062 k( 69) = ( 0.1250000 -1.2165276 0.9574500), wk = 0.0039062 k( 70) = ( 0.1250000 -1.2165276 1.2396913), wk = 0.0039062 k( 71) = ( 0.1250000 -1.2165276 -0.7359983), wk = 0.0039062 k( 72) = ( 0.1250000 -1.2165276 -0.4537569), wk = 0.0039062 k( 73) = ( 0.1250000 -1.2165276 -0.1715156), wk = 0.0039062 k( 74) = ( 0.1250000 -1.2165276 0.1107258), wk = 0.0039062 k( 75) = ( 0.1250000 -0.9665235 0.2619781), wk = 0.0039062 k( 76) = ( 0.1250000 -0.9665235 0.5442195), wk = 0.0039062 k( 77) = ( 0.1250000 -0.9665235 0.8264609), wk = 0.0039062 k( 78) = ( 0.1250000 -0.9665235 1.1087023), wk = 0.0039062 k( 79) = ( 0.1250000 -0.9665235 -0.8669874), wk = 0.0039062 k( 80) = ( 0.1250000 -0.9665235 -0.5847460), wk = 0.0039062 k( 81) = ( 0.1250000 -0.9665235 -0.3025046), wk = 0.0039062 k( 82) = ( 0.1250000 -0.9665235 -0.0202632), wk = 0.0039062 k( 83) = ( 0.1250000 -0.7165194 0.1309891), wk = 0.0039062 k( 84) = ( 0.1250000 -0.7165194 0.4132304), wk = 0.0039062 k( 85) = ( 0.1250000 -0.7165194 0.6954718), wk = 0.0039062 k( 86) = ( 0.1250000 -0.7165194 0.9777132), wk = 0.0039062 k( 87) = ( 0.1250000 -0.7165194 -0.9979765), wk = 0.0039062 k( 88) = ( 0.1250000 -0.7165194 -0.7157351), wk = 0.0039062 k( 89) = ( 0.1250000 -0.7165194 -0.4334937), wk = 0.0039062 k( 90) = ( 0.1250000 -0.7165194 -0.1512523), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4665152 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4665152 0.2822414), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4665152 0.5644828), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4665152 0.8467241), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4665152 -1.1289655), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4665152 -0.8467241), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4665152 -0.5644828), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4665152 -0.2822414), wk = 0.0039062 k( 99) = ( 0.2500000 -0.4330222 -0.2619781), wk = 0.0039062 k( 100) = ( 0.2500000 -0.4330222 0.0202632), wk = 0.0039062 k( 101) = ( 0.2500000 -0.4330222 0.3025046), wk = 0.0039062 k( 102) = ( 0.2500000 -0.4330222 0.5847460), wk = 0.0039062 k( 103) = ( 0.2500000 -0.4330222 -1.3909437), wk = 0.0039062 k( 104) = ( 0.2500000 -0.4330222 -1.1087023), wk = 0.0039062 k( 105) = ( 0.2500000 -0.4330222 -0.8264609), wk = 0.0039062 k( 106) = ( 0.2500000 -0.4330222 -0.5442195), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1830181 -0.3929672), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1830181 -0.1107258), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1830181 0.1715156), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1830181 0.4537569), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1830181 -1.5219327), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1830181 -1.2396913), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1830181 -0.9574500), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1830181 -0.6752086), wk = 0.0039062 k( 115) = ( 0.2500000 0.0669860 -0.5239563), wk = 0.0039062 k( 116) = ( 0.2500000 0.0669860 -0.2417149), wk = 0.0039062 k( 117) = ( 0.2500000 0.0669860 0.0405265), wk = 0.0039062 k( 118) = ( 0.2500000 0.0669860 0.3227679), wk = 0.0039062 k( 119) = ( 0.2500000 0.0669860 -1.6529218), wk = 0.0039062 k( 120) = ( 0.2500000 0.0669860 -1.3706804), wk = 0.0039062 k( 121) = ( 0.2500000 0.0669860 -1.0884390), wk = 0.0039062 k( 122) = ( 0.2500000 0.0669860 -0.8061976), wk = 0.0039062 k( 123) = ( 0.2500000 0.3169901 -0.6549453), wk = 0.0039062 k( 124) = ( 0.2500000 0.3169901 -0.3727040), wk = 0.0039062 k( 125) = ( 0.2500000 0.3169901 -0.0904626), wk = 0.0039062 k( 126) = ( 0.2500000 0.3169901 0.1917788), wk = 0.0039062 k( 127) = ( 0.2500000 0.3169901 -1.7839109), wk = 0.0039062 k( 128) = ( 0.2500000 0.3169901 -1.5016695), wk = 0.0039062 k( 129) = ( 0.2500000 0.3169901 -1.2194281), wk = 0.0039062 k( 130) = ( 0.2500000 0.3169901 -0.9371867), wk = 0.0039062 k( 131) = ( 0.2500000 -1.4330387 0.2619781), wk = 0.0039062 k( 132) = ( 0.2500000 -1.4330387 0.5442195), wk = 0.0039062 k( 133) = ( 0.2500000 -1.4330387 0.8264609), wk = 0.0039062 k( 134) = ( 0.2500000 -1.4330387 1.1087023), wk = 0.0039062 k( 135) = ( 0.2500000 -1.4330387 -0.8669874), wk = 0.0039062 k( 136) = ( 0.2500000 -1.4330387 -0.5847460), wk = 0.0039062 k( 137) = ( 0.2500000 -1.4330387 -0.3025046), wk = 0.0039062 k( 138) = ( 0.2500000 -1.4330387 -0.0202632), wk = 0.0039062 k( 139) = ( 0.2500000 -1.1830346 0.1309891), wk = 0.0039062 k( 140) = ( 0.2500000 -1.1830346 0.4132304), wk = 0.0039062 k( 141) = ( 0.2500000 -1.1830346 0.6954718), wk = 0.0039062 k( 142) = ( 0.2500000 -1.1830346 0.9777132), wk = 0.0039062 k( 143) = ( 0.2500000 -1.1830346 -0.9979765), wk = 0.0039062 k( 144) = ( 0.2500000 -1.1830346 -0.7157351), wk = 0.0039062 k( 145) = ( 0.2500000 -1.1830346 -0.4334937), wk = 0.0039062 k( 146) = ( 0.2500000 -1.1830346 -0.1512523), wk = 0.0039062 k( 147) = ( 0.2500000 -0.9330305 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.9330305 0.2822414), wk = 0.0039062 k( 149) = ( 0.2500000 -0.9330305 0.5644828), wk = 0.0039062 k( 150) = ( 0.2500000 -0.9330305 0.8467241), wk = 0.0039062 k( 151) = ( 0.2500000 -0.9330305 -1.1289655), wk = 0.0039062 k( 152) = ( 0.2500000 -0.9330305 -0.8467241), wk = 0.0039062 k( 153) = ( 0.2500000 -0.9330305 -0.5644828), wk = 0.0039062 k( 154) = ( 0.2500000 -0.9330305 -0.2822414), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6830263 -0.1309891), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6830263 0.1512523), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6830263 0.4334937), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6830263 0.7157351), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6830263 -1.2599546), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6830263 -0.9777132), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6830263 -0.6954718), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6830263 -0.4132304), wk = 0.0039062 k( 163) = ( 0.3750000 -0.6495333 -0.3929672), wk = 0.0039062 k( 164) = ( 0.3750000 -0.6495333 -0.1107258), wk = 0.0039062 k( 165) = ( 0.3750000 -0.6495333 0.1715156), wk = 0.0039062 k( 166) = ( 0.3750000 -0.6495333 0.4537569), wk = 0.0039062 k( 167) = ( 0.3750000 -0.6495333 -1.5219327), wk = 0.0039062 k( 168) = ( 0.3750000 -0.6495333 -1.2396913), wk = 0.0039062 k( 169) = ( 0.3750000 -0.6495333 -0.9574500), wk = 0.0039062 k( 170) = ( 0.3750000 -0.6495333 -0.6752086), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3995292 -0.5239563), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3995292 -0.2417149), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3995292 0.0405265), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3995292 0.3227679), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3995292 -1.6529218), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3995292 -1.3706804), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3995292 -1.0884390), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3995292 -0.8061976), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1495251 -0.6549453), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1495251 -0.3727040), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1495251 -0.0904626), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1495251 0.1917788), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1495251 -1.7839109), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1495251 -1.5016695), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1495251 -1.2194281), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1495251 -0.9371867), wk = 0.0039062 k( 187) = ( 0.3750000 0.1004790 -0.7859344), wk = 0.0039062 k( 188) = ( 0.3750000 0.1004790 -0.5036930), wk = 0.0039062 k( 189) = ( 0.3750000 0.1004790 -0.2214516), wk = 0.0039062 k( 190) = ( 0.3750000 0.1004790 0.0607897), wk = 0.0039062 k( 191) = ( 0.3750000 0.1004790 -1.9148999), wk = 0.0039062 k( 192) = ( 0.3750000 0.1004790 -1.6326585), wk = 0.0039062 k( 193) = ( 0.3750000 0.1004790 -1.3504172), wk = 0.0039062 k( 194) = ( 0.3750000 0.1004790 -1.0681758), wk = 0.0039062 k( 195) = ( 0.3750000 -1.6495498 0.1309891), wk = 0.0039062 k( 196) = ( 0.3750000 -1.6495498 0.4132304), wk = 0.0039062 k( 197) = ( 0.3750000 -1.6495498 0.6954718), wk = 0.0039062 k( 198) = ( 0.3750000 -1.6495498 0.9777132), wk = 0.0039062 k( 199) = ( 0.3750000 -1.6495498 -0.9979765), wk = 0.0039062 k( 200) = ( 0.3750000 -1.6495498 -0.7157351), wk = 0.0039062 k( 201) = ( 0.3750000 -1.6495498 -0.4334937), wk = 0.0039062 k( 202) = ( 0.3750000 -1.6495498 -0.1512523), wk = 0.0039062 k( 203) = ( 0.3750000 -1.3995457 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.3995457 0.2822414), wk = 0.0039062 k( 205) = ( 0.3750000 -1.3995457 0.5644828), wk = 0.0039062 k( 206) = ( 0.3750000 -1.3995457 0.8467241), wk = 0.0039062 k( 207) = ( 0.3750000 -1.3995457 -1.1289655), wk = 0.0039062 k( 208) = ( 0.3750000 -1.3995457 -0.8467241), wk = 0.0039062 k( 209) = ( 0.3750000 -1.3995457 -0.5644828), wk = 0.0039062 k( 210) = ( 0.3750000 -1.3995457 -0.2822414), wk = 0.0039062 k( 211) = ( 0.3750000 -1.1495416 -0.1309891), wk = 0.0039062 k( 212) = ( 0.3750000 -1.1495416 0.1512523), wk = 0.0039062 k( 213) = ( 0.3750000 -1.1495416 0.4334937), wk = 0.0039062 k( 214) = ( 0.3750000 -1.1495416 0.7157351), wk = 0.0039062 k( 215) = ( 0.3750000 -1.1495416 -1.2599546), wk = 0.0039062 k( 216) = ( 0.3750000 -1.1495416 -0.9777132), wk = 0.0039062 k( 217) = ( 0.3750000 -1.1495416 -0.6954718), wk = 0.0039062 k( 218) = ( 0.3750000 -1.1495416 -0.4132304), wk = 0.0039062 k( 219) = ( 0.3750000 -0.8995375 -0.2619781), wk = 0.0039062 k( 220) = ( 0.3750000 -0.8995375 0.0202632), wk = 0.0039062 k( 221) = ( 0.3750000 -0.8995375 0.3025046), wk = 0.0039062 k( 222) = ( 0.3750000 -0.8995375 0.5847460), wk = 0.0039062 k( 223) = ( 0.3750000 -0.8995375 -1.3909437), wk = 0.0039062 k( 224) = ( 0.3750000 -0.8995375 -1.1087023), wk = 0.0039062 k( 225) = ( 0.3750000 -0.8995375 -0.8264609), wk = 0.0039062 k( 226) = ( 0.3750000 -0.8995375 -0.5442195), wk = 0.0039062 k( 227) = ( -0.5000000 0.8660444 0.5239563), wk = 0.0019531 k( 228) = ( -0.5000000 0.8660444 0.8061976), wk = 0.0039062 k( 229) = ( -0.5000000 0.8660444 1.0884390), wk = 0.0039062 k( 230) = ( -0.5000000 0.8660444 1.3706804), wk = 0.0039062 k( 231) = ( -0.5000000 0.8660444 -0.6050093), wk = 0.0019531 k( 232) = ( -0.5000000 1.1160486 0.3929672), wk = 0.0039062 k( 233) = ( -0.5000000 1.1160486 0.6752086), wk = 0.0039062 k( 234) = ( -0.5000000 1.1160486 0.9574500), wk = 0.0039062 k( 235) = ( -0.5000000 1.1160486 1.2396913), wk = 0.0039062 k( 236) = ( -0.5000000 1.1160486 -0.7359983), wk = 0.0039062 k( 237) = ( -0.5000000 1.1160486 -0.4537569), wk = 0.0039062 k( 238) = ( -0.5000000 1.1160486 -0.1715156), wk = 0.0039062 k( 239) = ( -0.5000000 1.1160486 0.1107258), wk = 0.0039062 k( 240) = ( -0.5000000 1.3660527 0.2619781), wk = 0.0039062 k( 241) = ( -0.5000000 1.3660527 0.5442195), wk = 0.0039062 k( 242) = ( -0.5000000 1.3660527 0.8264609), wk = 0.0039062 k( 243) = ( -0.5000000 1.3660527 1.1087023), wk = 0.0039062 k( 244) = ( -0.5000000 1.3660527 -0.8669874), wk = 0.0039062 k( 245) = ( -0.5000000 1.3660527 -0.5847460), wk = 0.0039062 k( 246) = ( -0.5000000 1.3660527 -0.3025046), wk = 0.0039062 k( 247) = ( -0.5000000 1.3660527 -0.0202632), wk = 0.0039062 k( 248) = ( -0.5000000 1.6160568 0.1309891), wk = 0.0039062 k( 249) = ( -0.5000000 1.6160568 0.4132304), wk = 0.0039062 k( 250) = ( -0.5000000 1.6160568 0.6954718), wk = 0.0039062 k( 251) = ( -0.5000000 1.6160568 0.9777132), wk = 0.0039062 k( 252) = ( -0.5000000 1.6160568 -0.9979765), wk = 0.0039062 k( 253) = ( -0.5000000 1.6160568 -0.7157351), wk = 0.0039062 k( 254) = ( -0.5000000 1.6160568 -0.4334937), wk = 0.0039062 k( 255) = ( -0.5000000 1.6160568 -0.1512523), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1339720 1.0479125), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1339720 1.3301539), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1339720 1.6123953), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1339720 1.8946367), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1339720 -0.0810530), 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: 53731 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 26411 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 196, 40) NL pseudopotentials 0.14 Mb ( 98, 96) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1493) G-vector shells 0.01 Mb ( 1243) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 196, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99026, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 70.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 65.0 secs total energy = -200.03115432 Ry Harris-Foulkes estimate = -201.13146085 Ry estimated scf accuracy < 1.38243503 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 5.8 total cpu time spent up to now is 111.3 secs total energy = -199.37349392 Ry Harris-Foulkes estimate = -202.19558020 Ry estimated scf accuracy < 8.60666705 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 5.0 total cpu time spent up to now is 153.0 secs total energy = -200.87019375 Ry Harris-Foulkes estimate = -200.89117020 Ry estimated scf accuracy < 0.11739590 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 2.2 total cpu time spent up to now is 182.8 secs total energy = -200.84363190 Ry Harris-Foulkes estimate = -200.87503969 Ry estimated scf accuracy < 0.07408100 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 4.6 total cpu time spent up to now is 220.2 secs total energy = -200.85315113 Ry Harris-Foulkes estimate = -200.85420370 Ry estimated scf accuracy < 0.00266189 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.32E-06, avg # of iterations = 7.3 total cpu time spent up to now is 276.7 secs total energy = -200.85563383 Ry Harris-Foulkes estimate = -200.85600222 Ry estimated scf accuracy < 0.00104478 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.26E-06, avg # of iterations = 8.1 total cpu time spent up to now is 316.8 secs total energy = -200.85564416 Ry Harris-Foulkes estimate = -200.85572011 Ry estimated scf accuracy < 0.00022252 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-07, avg # of iterations = 4.9 total cpu time spent up to now is 360.0 secs total energy = -200.85570962 Ry Harris-Foulkes estimate = -200.85572383 Ry estimated scf accuracy < 0.00002121 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 4.0 total cpu time spent up to now is 399.2 secs total energy = -200.85571649 Ry Harris-Foulkes estimate = -200.85571852 Ry estimated scf accuracy < 0.00000664 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.9 total cpu time spent up to now is 436.4 secs total energy = -200.85571692 Ry Harris-Foulkes estimate = -200.85571831 Ry estimated scf accuracy < 0.00000307 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-09, avg # of iterations = 1.9 total cpu time spent up to now is 465.5 secs total energy = -200.85571682 Ry Harris-Foulkes estimate = -200.85571718 Ry estimated scf accuracy < 0.00000059 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 4.3 total cpu time spent up to now is 511.0 secs total energy = -200.85571729 Ry Harris-Foulkes estimate = -200.85571766 Ry estimated scf accuracy < 0.00000086 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 1.9 total cpu time spent up to now is 539.5 secs total energy = -200.85571729 Ry Harris-Foulkes estimate = -200.85571734 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 4.2 total cpu time spent up to now is 582.8 secs total energy = -200.85571741 Ry Harris-Foulkes estimate = -200.85571743 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.7 total cpu time spent up to now is 611.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3281 PWs) bands (ev): -31.9502 -31.9502 -31.8769 -31.8769 -13.3919 -13.3919 -13.0919 -13.0919 -12.9355 -12.9355 -12.7620 -12.7620 -12.7291 -12.7291 -12.6877 -12.6877 -8.4392 -8.4392 -3.5621 -3.5621 2.5529 2.5529 4.7931 4.7931 5.1364 5.1364 6.5629 6.5629 7.1280 7.1280 7.1546 7.1546 9.8898 9.8898 11.3985 11.3985 11.6590 11.6590 11.6629 11.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2822 ( 3289 PWs) bands (ev): -31.9446 -31.9446 -31.8763 -31.8763 -13.3793 -13.3793 -13.1191 -13.1191 -12.9422 -12.9422 -12.7947 -12.7947 -12.7311 -12.7311 -12.7047 -12.7047 -8.3766 -8.3766 -3.5252 -3.5252 2.6572 2.6572 4.4063 4.4063 4.9288 4.9288 6.5936 6.5936 6.8123 6.8123 7.1318 7.1318 10.4662 10.4662 11.1762 11.1762 11.8695 11.8696 11.9243 11.9244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5645 ( 3312 PWs) bands (ev): -31.9301 -31.9301 -31.8758 -31.8758 -13.3550 -13.3550 -13.1902 -13.1902 -12.9545 -12.9545 -12.8512 -12.8512 -12.7764 -12.7764 -12.7147 -12.7147 -8.2250 -8.2250 -3.4349 -3.4349 2.8727 2.8727 3.4436 3.4436 4.6760 4.6760 6.3989 6.3989 6.7142 6.7142 7.1256 7.1256 10.5689 10.5689 11.2295 11.2295 11.9010 11.9010 12.3440 12.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8467 ( 3313 PWs) bands (ev): -31.9131 -31.9131 -31.8777 -31.8777 -13.3406 -13.3406 -13.2702 -13.2702 -12.9559 -12.9559 -12.8956 -12.8956 -12.8178 -12.8178 -12.7262 -12.7262 -8.0700 -8.0700 -3.3470 -3.3470 2.5319 2.5319 3.1963 3.1963 4.4698 4.4698 6.0575 6.0575 6.8881 6.8881 7.1275 7.1275 10.2760 10.2760 11.4011 11.4011 11.8710 11.8710 12.0846 12.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1290 ( 3294 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3319 -13.3319 -13.3118 -13.3118 -12.9529 -12.9529 -12.9086 -12.9086 -12.8348 -12.8348 -12.7324 -12.7324 -8.0040 -8.0040 -3.3127 -3.3127 2.2329 2.2329 3.3057 3.3057 4.3918 4.3918 5.8702 5.8702 6.9829 6.9829 7.1278 7.1278 10.1995 10.1995 11.3177 11.3177 11.9400 11.9400 12.1262 12.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.1310 ( 3289 PWs) bands (ev): -31.9446 -31.9446 -31.8763 -31.8763 -13.3793 -13.3793 -13.1191 -13.1191 -12.9422 -12.9422 -12.7947 -12.7947 -12.7311 -12.7311 -12.7047 -12.7047 -8.3766 -8.3766 -3.5252 -3.5252 2.6572 2.6572 4.4063 4.4063 4.9288 4.9288 6.5936 6.5936 6.8123 6.8123 7.1318 7.1318 10.4662 10.4662 11.1762 11.1762 11.8696 11.8696 11.9243 11.9243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.1513 ( 3285 PWs) bands (ev): -31.9445 -31.9445 -31.8763 -31.8763 -13.3779 -13.3779 -13.1204 -13.1204 -12.9416 -12.9416 -12.7949 -12.7949 -12.7327 -12.7327 -12.7039 -12.7039 -8.3756 -8.3756 -3.5273 -3.5273 2.6685 2.6685 4.4052 4.4052 4.9348 4.9348 6.5338 6.5338 6.8392 6.8392 7.1117 7.1117 10.5310 10.5310 11.2835 11.2835 11.8479 11.8479 11.8744 11.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.4335 ( 3305 PWs) bands (ev): -31.9345 -31.9345 -31.8758 -31.8758 -13.3593 -13.3593 -13.1692 -13.1692 -12.9522 -12.9522 -12.8377 -12.8377 -12.7592 -12.7592 -12.7154 -12.7154 -8.2687 -8.2687 -3.4634 -3.4634 2.8304 2.8304 3.7482 3.7482 4.6699 4.6699 6.4489 6.4489 6.7171 6.7171 7.0971 7.0971 10.7134 10.7134 11.2711 11.2711 11.7940 11.7940 12.4610 12.4611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.7157 ( 3297 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3421 -13.3421 -13.2393 -13.2393 -12.9671 -12.9671 -12.8812 -12.8812 -12.8000 -12.8000 -12.7296 -12.7296 -8.1162 -8.1162 -3.3711 -3.3711 2.8342 2.8342 3.1614 3.1614 4.3034 4.3034 6.2912 6.2912 6.8069 6.8069 7.0706 7.0706 10.4328 10.4328 11.4978 11.4978 11.7134 11.7134 12.4401 12.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-1.2600 ( 3313 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3315 -13.3315 -13.2964 -13.2964 -12.9784 -12.9784 -12.8962 -12.8962 -12.8300 -12.8300 -12.7417 -12.7417 -8.0049 -8.0049 -3.3099 -3.3099 2.3908 2.3908 3.2832 3.2832 4.0718 4.0718 6.0517 6.0517 6.9754 6.9754 7.0413 7.0413 10.3613 10.3613 11.4925 11.4925 11.8576 11.8576 12.3128 12.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.9777 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8803 -31.8803 -13.3309 -13.3309 -13.2966 -13.2966 -12.9779 -12.9779 -12.8957 -12.8957 -12.8318 -12.8318 -12.7412 -12.7412 -8.0047 -8.0047 -3.3105 -3.3105 2.3881 2.3881 3.2938 3.2938 4.0745 4.0745 6.0364 6.0364 6.9693 6.9693 7.0388 7.0388 10.4248 10.4248 11.5157 11.5157 11.7672 11.7672 12.2605 12.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.6955 ( 3307 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3425 -13.3425 -13.2386 -13.2386 -12.9675 -12.9675 -12.8797 -12.8797 -12.8027 -12.8027 -12.7285 -12.7285 -8.1163 -8.1163 -3.3721 -3.3721 2.8375 2.8375 3.1755 3.1755 4.3064 4.3064 6.2323 6.2323 6.8216 6.8216 7.0672 7.0672 10.5559 10.5559 11.5166 11.5167 11.6071 11.6071 12.4120 12.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.4132 ( 3306 PWs) bands (ev): -31.9345 -31.9345 -31.8757 -31.8757 -13.3615 -13.3615 -13.1669 -13.1669 -12.9535 -12.9535 -12.8361 -12.8361 -12.7598 -12.7598 -12.7148 -12.7148 -8.2700 -8.2700 -3.4615 -3.4615 2.8237 2.8237 3.7528 3.7528 4.6685 4.6685 6.4806 6.4806 6.6933 6.6933 7.1029 7.1029 10.8180 10.8180 11.1082 11.1082 11.8276 11.8276 12.4167 12.4168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-0.2620 ( 3312 PWs) bands (ev): -31.9301 -31.9301 -31.8758 -31.8758 -13.3550 -13.3550 -13.1902 -13.1902 -12.9545 -12.9545 -12.8512 -12.8512 -12.7764 -12.7764 -12.7147 -12.7147 -8.2250 -8.2250 -3.4349 -3.4349 2.8727 2.8727 3.4436 3.4436 4.6760 4.6760 6.3989 6.3989 6.7142 6.7142 7.1256 7.1256 10.5689 10.5689 11.2295 11.2295 11.9010 11.9010 12.3440 12.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000 0.0203 ( 3305 PWs) bands (ev): -31.9345 -31.9345 -31.8758 -31.8758 -13.3593 -13.3593 -13.1692 -13.1692 -12.9522 -12.9522 -12.8377 -12.8377 -12.7592 -12.7592 -12.7154 -12.7154 -8.2687 -8.2687 -3.4634 -3.4634 2.8304 2.8304 3.7482 3.7482 4.6699 4.6699 6.4489 6.4489 6.7171 6.7171 7.0971 7.0971 10.7134 10.7134 11.2711 11.2711 11.7940 11.7940 12.4611 12.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000 0.3025 ( 3309 PWs) bands (ev): -31.9300 -31.9300 -31.8758 -31.8758 -13.3523 -13.3523 -13.1969 -13.1969 -12.9519 -12.9519 -12.8509 -12.8509 -12.7773 -12.7773 -12.7127 -12.7127 -8.2237 -8.2237 -3.4404 -3.4404 2.9036 2.9036 3.4369 3.4369 4.6842 4.6842 6.2916 6.2916 6.7722 6.7722 7.0961 7.0961 10.5966 10.5966 11.1872 11.1873 12.1992 12.1993 12.4191 12.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000 0.5847 ( 3308 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3413 -13.3413 -13.2454 -13.2454 -12.9659 -12.9659 -12.8794 -12.8794 -12.7996 -12.7996 -12.7271 -12.7271 -8.1165 -8.1165 -3.3738 -3.3738 2.8265 2.8265 3.1736 3.1736 4.3075 4.3075 6.2715 6.2715 6.8471 6.8471 7.0567 7.0567 10.4143 10.4143 11.1170 11.1170 12.0763 12.0763 12.5850 12.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-1.3909 ( 3314 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3295 -13.3295 -13.2842 -13.2842 -13.0018 -13.0018 -12.8840 -12.8840 -12.8263 -12.8263 -12.7492 -12.7492 -8.0065 -8.0065 -3.3081 -3.3081 2.6108 2.6108 3.2682 3.2682 3.7015 3.7015 6.3069 6.3069 6.8223 6.8223 7.0410 7.0410 10.5881 10.5881 11.0441 11.0441 12.0157 12.0157 12.3509 12.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-1.1087 ( 3322 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3181 -13.3181 -13.3025 -13.3025 -13.0210 -13.0210 -12.8769 -12.8769 -12.8448 -12.8448 -12.7602 -12.7602 -7.9592 -7.9592 -3.2825 -3.2825 2.5831 2.5831 3.2488 3.2488 3.4764 3.4764 6.3073 6.3073 6.7273 6.7273 7.0794 7.0794 10.8228 10.8228 11.2736 11.2736 11.6897 11.6897 12.1133 12.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-0.8265 ( 3314 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3290 -13.3290 -13.2809 -13.2809 -13.0003 -13.0003 -12.8832 -12.8832 -12.8326 -12.8326 -12.7499 -12.7499 -8.0055 -8.0055 -3.3082 -3.3082 2.6123 2.6123 3.2772 3.2772 3.7102 3.7102 6.2724 6.2724 6.8002 6.8002 7.0262 7.0262 10.9033 10.9033 11.1499 11.1499 11.5967 11.5967 12.3100 12.3100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-0.5442 ( 3307 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3425 -13.3425 -13.2386 -13.2386 -12.9675 -12.9675 -12.8797 -12.8797 -12.8027 -12.8027 -12.7285 -12.7285 -8.1163 -8.1163 -3.3721 -3.3721 2.8375 2.8375 3.1755 3.1755 4.3064 4.3064 6.2323 6.2323 6.8216 6.8216 7.0672 7.0672 10.5559 10.5559 11.5166 11.5167 11.6071 11.6071 12.4120 12.4121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7500-0.3930 ( 3313 PWs) bands (ev): -31.9131 -31.9131 -31.8777 -31.8777 -13.3406 -13.3406 -13.2702 -13.2702 -12.9559 -12.9559 -12.8956 -12.8956 -12.8178 -12.8178 -12.7262 -12.7262 -8.0700 -8.0700 -3.3470 -3.3470 2.5319 2.5319 3.1963 3.1963 4.4698 4.4698 6.0575 6.0575 6.8881 6.8881 7.1275 7.1275 10.2760 10.2760 11.4011 11.4011 11.8710 11.8710 12.0846 12.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7500-0.1107 ( 3297 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3421 -13.3421 -13.2393 -13.2393 -12.9671 -12.9671 -12.8812 -12.8812 -12.8000 -12.8000 -12.7296 -12.7296 -8.1162 -8.1162 -3.3711 -3.3711 2.8342 2.8342 3.1614 3.1614 4.3034 4.3034 6.2912 6.2912 6.8069 6.8069 7.0706 7.0706 10.4328 10.4328 11.4978 11.4978 11.7134 11.7134 12.4401 12.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7500 0.1715 ( 3308 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3413 -13.3413 -13.2454 -13.2454 -12.9659 -12.9659 -12.8794 -12.8794 -12.7996 -12.7996 -12.7271 -12.7271 -8.1165 -8.1165 -3.3738 -3.3738 2.8265 2.8265 3.1736 3.1736 4.3075 4.3075 6.2715 6.2715 6.8471 6.8471 7.0567 7.0567 10.4143 10.4143 11.1170 11.1170 12.0763 12.0763 12.5850 12.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7500 0.4538 ( 3310 PWs) bands (ev): -31.9131 -31.9131 -31.8777 -31.8777 -13.3417 -13.3417 -13.2809 -13.2809 -12.9534 -12.9534 -12.8934 -12.8934 -12.8121 -12.8121 -12.7225 -12.7225 -8.0724 -8.0724 -3.3474 -3.3474 2.4934 2.4934 3.1993 3.1993 4.4649 4.4649 6.1749 6.1749 6.9557 6.9557 7.1340 7.1340 9.9345 9.9345 10.9593 10.9593 12.2348 12.2348 12.9350 12.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7500-1.5219 ( 3321 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3366 -13.3366 -13.3026 -13.3026 -12.9783 -12.9783 -12.8941 -12.8941 -12.8232 -12.8232 -12.7371 -12.7371 -8.0084 -8.0084 -3.3077 -3.3077 2.3489 2.3489 3.2696 3.2696 4.0725 4.0725 6.2302 6.2302 6.9973 6.9973 7.0776 7.0776 9.9812 9.9812 10.9743 10.9743 12.2876 12.2876 12.6423 12.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7500-1.2397 ( 3320 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3204 -13.3204 -13.3049 -13.3049 -13.0218 -13.0218 -12.8788 -12.8788 -12.8386 -12.8386 -12.7578 -12.7578 -7.9607 -7.9607 -3.2822 -3.2822 2.5680 2.5680 3.2478 3.2478 3.4749 3.4749 6.3824 6.3824 6.7059 6.7059 7.1126 7.1126 10.5452 10.5452 10.9991 10.9991 12.2420 12.2420 12.2978 12.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7500-0.9574 ( 3322 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3181 -13.3181 -13.3025 -13.3025 -13.0210 -13.0210 -12.8769 -12.8769 -12.8448 -12.8448 -12.7602 -12.7602 -7.9592 -7.9592 -3.2825 -3.2825 2.5831 2.5831 3.2488 3.2488 3.4764 3.4764 6.3073 6.3073 6.7273 6.7273 7.0794 7.0794 10.8228 10.8228 11.2736 11.2736 11.6897 11.6897 12.1133 12.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7500-0.6752 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8803 -31.8803 -13.3309 -13.3309 -13.2966 -13.2966 -12.9779 -12.9779 -12.8957 -12.8957 -12.8318 -12.8318 -12.7412 -12.7412 -8.0047 -8.0047 -3.3105 -3.3105 2.3881 2.3881 3.2938 3.2938 4.0745 4.0745 6.0364 6.0364 6.9693 6.9693 7.0388 7.0388 10.4248 10.4248 11.5157 11.5157 11.7672 11.7672 12.2605 12.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0000 0.5240 ( 3294 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3319 -13.3319 -13.3118 -13.3118 -12.9529 -12.9529 -12.9086 -12.9086 -12.8348 -12.8348 -12.7324 -12.7324 -8.0040 -8.0040 -3.3127 -3.3127 2.2329 2.2329 3.3057 3.3057 4.3918 4.3918 5.8702 5.8702 6.9829 6.9829 7.1278 7.1278 10.1995 10.1995 11.3177 11.3177 11.9400 11.9400 12.1262 12.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0000 0.8062 ( 3313 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3315 -13.3315 -13.2964 -13.2964 -12.9784 -12.9784 -12.8962 -12.8962 -12.8300 -12.8300 -12.7417 -12.7417 -8.0049 -8.0049 -3.3099 -3.3099 2.3908 2.3908 3.2832 3.2832 4.0718 4.0718 6.0517 6.0517 6.9754 6.9754 7.0413 7.0413 10.3613 10.3613 11.4925 11.4925 11.8576 11.8576 12.3128 12.3128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0000 1.0884 ( 3314 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3295 -13.3295 -13.2842 -13.2842 -13.0018 -13.0018 -12.8840 -12.8840 -12.8263 -12.8263 -12.7492 -12.7492 -8.0065 -8.0065 -3.3081 -3.3081 2.6108 2.6108 3.2682 3.2682 3.7015 3.7015 6.3069 6.3069 6.8223 6.8223 7.0410 7.0410 10.5881 10.5881 11.0441 11.0441 12.0157 12.0157 12.3509 12.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0000 1.3707 ( 3321 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3366 -13.3366 -13.3026 -13.3026 -12.9783 -12.9783 -12.8941 -12.8941 -12.8232 -12.8232 -12.7371 -12.7371 -8.0084 -8.0084 -3.3077 -3.3077 2.3489 2.3489 3.2696 3.2696 4.0725 4.0725 6.2302 6.2302 6.9973 6.9973 7.0776 7.0776 9.9812 9.9812 10.9743 10.9743 12.2876 12.2876 12.6423 12.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0000-0.6050 ( 3312 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3453 -13.3453 -13.3140 -13.3140 -12.9523 -12.9523 -12.9072 -12.9072 -12.8225 -12.8225 -12.7278 -12.7278 -8.0095 -8.0095 -3.3063 -3.3063 2.1724 2.1724 3.2607 3.2607 4.3772 4.3772 6.1749 6.1749 7.0998 7.0998 7.1613 7.1613 9.5624 9.5624 10.9699 10.9699 12.0371 12.0371 13.0813 13.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.1310 ( 3289 PWs) bands (ev): -31.9446 -31.9446 -31.8763 -31.8763 -13.3793 -13.3793 -13.1191 -13.1191 -12.9422 -12.9422 -12.7947 -12.7947 -12.7311 -12.7311 -12.7047 -12.7047 -8.3766 -8.3766 -3.5252 -3.5252 2.6572 2.6572 4.4063 4.4063 4.9288 4.9288 6.5936 6.5936 6.8123 6.8123 7.1318 7.1318 10.4662 10.4662 11.1762 11.1762 11.8695 11.8696 11.9243 11.9243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165 0.1513 ( 3285 PWs) bands (ev): -31.9445 -31.9445 -31.8763 -31.8763 -13.3779 -13.3779 -13.1204 -13.1204 -12.9416 -12.9416 -12.7949 -12.7949 -12.7327 -12.7327 -12.7039 -12.7039 -8.3756 -8.3756 -3.5273 -3.5273 2.6685 2.6685 4.4052 4.4052 4.9348 4.9348 6.5338 6.5338 6.8392 6.8392 7.1117 7.1117 10.5310 10.5310 11.2835 11.2835 11.8479 11.8479 11.8744 11.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165 0.4335 ( 3305 PWs) bands (ev): -31.9345 -31.9345 -31.8758 -31.8758 -13.3593 -13.3593 -13.1692 -13.1692 -12.9522 -12.9522 -12.8377 -12.8377 -12.7592 -12.7592 -12.7154 -12.7154 -8.2687 -8.2687 -3.4634 -3.4634 2.8304 2.8304 3.7482 3.7482 4.6699 4.6699 6.4489 6.4489 6.7171 6.7171 7.0971 7.0971 10.7134 10.7134 11.2711 11.2711 11.7940 11.7940 12.4611 12.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165 0.7157 ( 3297 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3421 -13.3421 -13.2393 -13.2393 -12.9671 -12.9671 -12.8812 -12.8812 -12.8000 -12.8000 -12.7296 -12.7296 -8.1162 -8.1162 -3.3711 -3.3711 2.8342 2.8342 3.1614 3.1614 4.3034 4.3034 6.2912 6.2912 6.8069 6.8069 7.0706 7.0706 10.4328 10.4328 11.4978 11.4978 11.7134 11.7134 12.4401 12.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-1.2600 ( 3313 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3315 -13.3315 -13.2964 -13.2964 -12.9784 -12.9784 -12.8962 -12.8962 -12.8300 -12.8300 -12.7417 -12.7417 -8.0049 -8.0049 -3.3099 -3.3099 2.3908 2.3908 3.2832 3.2832 4.0718 4.0718 6.0517 6.0517 6.9754 6.9754 7.0413 7.0413 10.3613 10.3613 11.4925 11.4925 11.8576 11.8576 12.3128 12.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.9777 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8803 -31.8803 -13.3309 -13.3309 -13.2966 -13.2966 -12.9779 -12.9779 -12.8957 -12.8957 -12.8318 -12.8318 -12.7412 -12.7412 -8.0047 -8.0047 -3.3105 -3.3105 2.3881 2.3881 3.2938 3.2938 4.0745 4.0745 6.0364 6.0364 6.9693 6.9693 7.0388 7.0388 10.4248 10.4248 11.5157 11.5157 11.7672 11.7672 12.2605 12.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.6955 ( 3307 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3425 -13.3425 -13.2386 -13.2386 -12.9675 -12.9675 -12.8797 -12.8797 -12.8027 -12.8027 -12.7285 -12.7285 -8.1163 -8.1163 -3.3721 -3.3721 2.8375 2.8375 3.1755 3.1755 4.3064 4.3064 6.2323 6.2323 6.8216 6.8216 7.0672 7.0672 10.5559 10.5559 11.5166 11.5167 11.6071 11.6071 12.4120 12.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.4132 ( 3306 PWs) bands (ev): -31.9345 -31.9345 -31.8757 -31.8757 -13.3615 -13.3615 -13.1669 -13.1669 -12.9535 -12.9535 -12.8361 -12.8361 -12.7598 -12.7598 -12.7148 -12.7148 -8.2700 -8.2700 -3.4615 -3.4615 2.8237 2.8237 3.7528 3.7528 4.6685 4.6685 6.4806 6.4806 6.6933 6.6933 7.1029 7.1029 10.8180 10.8180 11.1082 11.1082 11.8276 11.8276 12.4167 12.4169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-0.2620 ( 3285 PWs) bands (ev): -31.9445 -31.9445 -31.8763 -31.8763 -13.3779 -13.3779 -13.1204 -13.1204 -12.9416 -12.9416 -12.7949 -12.7949 -12.7327 -12.7327 -12.7039 -12.7039 -8.3756 -8.3756 -3.5273 -3.5273 2.6685 2.6685 4.4052 4.4052 4.9348 4.9348 6.5338 6.5338 6.8392 6.8392 7.1117 7.1117 10.5310 10.5310 11.2835 11.2835 11.8479 11.8479 11.8744 11.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335 0.0203 ( 3266 PWs) bands (ev): -31.9501 -31.9501 -31.8770 -31.8770 -13.3873 -13.3873 -13.0947 -13.0947 -12.9343 -12.9343 -12.7619 -12.7619 -12.7334 -12.7334 -12.6877 -12.6877 -8.4352 -8.4352 -3.5687 -3.5687 2.5844 2.5844 4.7991 4.7991 5.1433 5.1433 6.4408 6.4408 7.1113 7.1113 7.1357 7.1357 10.0870 10.0870 11.3766 11.3766 11.6888 11.6888 11.6925 11.6925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335 0.3025 ( 3294 PWs) bands (ev): -31.9445 -31.9445 -31.8764 -31.8764 -13.3735 -13.3735 -13.1230 -13.1230 -12.9401 -12.9401 -12.7975 -12.7975 -12.7331 -12.7331 -12.7055 -12.7055 -8.3722 -8.3722 -3.5319 -3.5319 2.6880 2.6880 4.4055 4.4055 4.9303 4.9303 6.4193 6.4193 6.8868 6.8868 7.1273 7.1273 10.6388 10.6388 11.0604 11.0604 11.9819 11.9820 12.0048 12.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335 0.5847 ( 3314 PWs) bands (ev): -31.9300 -31.9300 -31.8759 -31.8759 -13.3522 -13.3522 -13.1929 -13.1929 -12.9519 -12.9519 -12.8554 -12.8554 -12.7734 -12.7734 -12.7169 -12.7169 -8.2234 -8.2234 -3.4354 -3.4354 2.8657 2.8657 3.4333 3.4333 4.6737 4.6737 6.4758 6.4758 6.6762 6.6762 7.1352 7.1352 10.3859 10.3859 11.2693 11.2693 11.9276 11.9277 12.3374 12.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-1.3909 ( 3313 PWs) bands (ev): -31.9130 -31.9130 -31.8778 -31.8778 -13.3415 -13.3415 -13.2711 -13.2711 -12.9543 -12.9543 -12.8978 -12.8978 -12.8141 -12.8141 -12.7270 -12.7270 -8.0705 -8.0705 -3.3449 -3.3449 2.5274 2.5274 3.1681 3.1681 4.4662 4.4662 6.1402 6.1402 6.8930 6.8930 7.1394 7.1394 10.0769 10.0769 11.3606 11.3606 11.9281 11.9281 12.3318 12.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-1.1087 ( 3306 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3340 -13.3340 -13.3120 -13.3120 -12.9528 -12.9528 -12.9085 -12.9085 -12.8330 -12.8330 -12.7317 -12.7317 -8.0048 -8.0048 -3.3118 -3.3118 2.2241 2.2241 3.2981 3.2981 4.3895 4.3895 5.9148 5.9148 6.9978 6.9978 7.1326 7.1326 10.0783 10.0783 11.2920 11.2920 11.9701 11.9701 12.2268 12.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-0.8265 ( 3319 PWs) bands (ev): -31.9131 -31.9131 -31.8776 -31.8776 -13.3404 -13.3404 -13.2727 -13.2727 -12.9561 -12.9561 -12.8934 -12.8934 -12.8189 -12.8189 -12.7246 -12.7246 -8.0703 -8.0703 -3.3487 -3.3487 2.5239 2.5239 3.2172 3.2172 4.4710 4.4710 6.0334 6.0334 6.9050 6.9050 7.1210 7.1210 10.2966 10.2966 11.2457 11.2457 11.9441 11.9441 12.2135 12.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0335-0.5442 ( 3305 PWs) bands (ev): -31.9301 -31.9301 -31.8757 -31.8757 -13.3551 -13.3551 -13.1918 -13.1918 -12.9544 -12.9544 -12.8494 -12.8494 -12.7780 -12.7780 -12.7130 -12.7130 -8.2251 -8.2251 -3.4370 -3.4370 2.8882 2.8882 3.4453 3.4453 4.6804 4.6804 6.3261 6.3261 6.7509 6.7509 7.1094 7.1094 10.6452 10.6453 11.2562 11.2562 11.9804 11.9804 12.2016 12.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835-0.3930 ( 3305 PWs) bands (ev): -31.9345 -31.9345 -31.8758 -31.8758 -13.3593 -13.3593 -13.1692 -13.1692 -12.9522 -12.9522 -12.8377 -12.8377 -12.7592 -12.7592 -12.7154 -12.7154 -8.2687 -8.2687 -3.4634 -3.4634 2.8304 2.8304 3.7482 3.7482 4.6699 4.6699 6.4489 6.4489 6.7171 6.7171 7.0971 7.0971 10.7134 10.7134 11.2711 11.2711 11.7940 11.7940 12.4610 12.4611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835-0.1107 ( 3294 PWs) bands (ev): -31.9445 -31.9445 -31.8764 -31.8764 -13.3735 -13.3735 -13.1230 -13.1230 -12.9401 -12.9401 -12.7975 -12.7975 -12.7331 -12.7331 -12.7055 -12.7055 -8.3722 -8.3722 -3.5319 -3.5319 2.6880 2.6880 4.4055 4.4055 4.9303 4.9303 6.4193 6.4193 6.8868 6.8868 7.1273 7.1273 10.6388 10.6388 11.0604 11.0604 11.9819 11.9819 12.0048 12.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835 0.1715 ( 3278 PWs) bands (ev): -31.9444 -31.9444 -31.8765 -31.8765 -13.3701 -13.3701 -13.1262 -13.1262 -12.9387 -12.9387 -12.7981 -12.7981 -12.7365 -12.7365 -12.7036 -12.7036 -8.3696 -8.3696 -3.5371 -3.5371 2.7162 2.7162 4.4025 4.4025 4.9450 4.9450 6.3243 6.3243 6.9054 6.9054 7.0790 7.0790 10.8087 10.8087 11.2645 11.2645 11.8657 11.8657 11.9965 11.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835 0.4538 ( 3297 PWs) bands (ev): -31.9343 -31.9343 -31.8759 -31.8759 -13.3540 -13.3540 -13.1746 -13.1746 -12.9490 -12.9490 -12.8416 -12.8416 -12.7578 -12.7578 -12.7169 -12.7169 -8.2654 -8.2654 -3.4680 -3.4680 2.8470 2.8470 3.7368 3.7368 4.6732 4.6732 6.4005 6.4005 6.7433 6.7433 7.0836 7.0836 10.6301 10.6301 11.4859 11.4859 11.7187 11.7187 12.3879 12.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835-1.5219 ( 3305 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3413 -13.3413 -13.2429 -13.2429 -12.9661 -12.9661 -12.8826 -12.8826 -12.7960 -12.7960 -12.7302 -12.7302 -8.1162 -8.1162 -3.3707 -3.3707 2.8262 2.8262 3.1469 3.1469 4.3009 4.3009 6.3749 6.3749 6.7946 6.7946 7.0698 7.0698 10.2625 10.2625 11.3908 11.3908 11.9077 11.9077 12.3001 12.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835-1.2397 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3335 -13.3335 -13.2980 -13.2980 -12.9788 -12.9788 -12.8960 -12.8960 -12.8263 -12.8263 -12.7408 -12.7408 -8.0061 -8.0061 -3.3086 -3.3086 2.3812 2.3812 3.2683 3.2683 4.0695 4.0695 6.1189 6.1189 6.9929 6.9929 7.0490 7.0490 10.1744 10.1744 11.3381 11.3381 12.0059 12.0059 12.3494 12.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835-0.9574 ( 3308 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3321 -13.3321 -13.2987 -13.2987 -12.9777 -12.9777 -12.8948 -12.8948 -12.8306 -12.8306 -12.7396 -12.7396 -8.0057 -8.0057 -3.3101 -3.3101 2.3749 2.3749 3.2933 3.2933 4.0759 4.0759 6.0819 6.0819 6.9780 6.9780 7.0418 7.0418 10.3178 10.3178 11.2903 11.2903 11.9248 11.9248 12.3678 12.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2835-0.6752 ( 3312 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3422 -13.3422 -13.2411 -13.2411 -12.9669 -12.9669 -12.8790 -12.8790 -12.8026 -12.8026 -12.7274 -12.7274 -8.1164 -8.1164 -3.3732 -3.3732 2.8344 2.8344 3.1805 3.1805 4.3082 4.3082 6.2239 6.2239 6.8391 6.8391 7.0614 7.0614 10.5272 10.5272 11.3108 11.3108 11.8236 11.8236 12.5025 12.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-0.5240 ( 3297 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3421 -13.3421 -13.2393 -13.2393 -12.9671 -12.9671 -12.8812 -12.8812 -12.8000 -12.8000 -12.7296 -12.7296 -8.1162 -8.1162 -3.3711 -3.3711 2.8342 2.8342 3.1614 3.1614 4.3034 4.3034 6.2912 6.2912 6.8069 6.8069 7.0706 7.0706 10.4328 10.4328 11.4978 11.4978 11.7134 11.7134 12.4401 12.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-0.2417 ( 3314 PWs) bands (ev): -31.9300 -31.9300 -31.8759 -31.8759 -13.3522 -13.3522 -13.1929 -13.1929 -12.9519 -12.9519 -12.8554 -12.8554 -12.7734 -12.7734 -12.7169 -12.7169 -8.2234 -8.2234 -3.4354 -3.4354 2.8657 2.8657 3.4333 3.4333 4.6737 4.6737 6.4758 6.4758 6.6762 6.6762 7.1352 7.1352 10.3859 10.3859 11.2693 11.2693 11.9276 11.9277 12.3374 12.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335 0.0405 ( 3297 PWs) bands (ev): -31.9343 -31.9343 -31.8759 -31.8759 -13.3540 -13.3540 -13.1746 -13.1746 -12.9490 -12.9490 -12.8416 -12.8416 -12.7578 -12.7578 -12.7169 -12.7169 -8.2654 -8.2654 -3.4680 -3.4680 2.8470 2.8470 3.7368 3.7368 4.6732 4.6732 6.4005 6.4005 6.7433 6.7433 7.0836 7.0836 10.6301 10.6301 11.4859 11.4859 11.7187 11.7187 12.3879 12.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335 0.3228 ( 3298 PWs) bands (ev): -31.9299 -31.9299 -31.8760 -31.8760 -13.3479 -13.3479 -13.2027 -13.2027 -12.9482 -12.9482 -12.8549 -12.8549 -12.7746 -12.7746 -12.7139 -12.7139 -8.2215 -8.2215 -3.4433 -3.4433 2.9101 2.9101 3.4227 3.4227 4.6853 4.6853 6.3182 6.3182 6.7593 6.7593 7.0933 7.0933 10.4932 10.4932 11.1361 11.1361 12.3108 12.3108 12.3658 12.3658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-1.6529 ( 3303 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3403 -13.3403 -13.2490 -13.2490 -12.9648 -12.9648 -12.8809 -12.8809 -12.7956 -12.7956 -12.7277 -12.7277 -8.1165 -8.1165 -3.3734 -3.3734 2.8184 2.8184 3.1592 3.1592 4.3049 4.3049 6.3558 6.3558 6.8318 6.8318 7.0561 7.0561 10.2919 10.2919 11.0165 11.0165 12.1466 12.1466 12.5502 12.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-1.3707 ( 3303 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3299 -13.3299 -13.2865 -13.2865 -13.0027 -13.0027 -12.8845 -12.8845 -12.8222 -12.8222 -12.7485 -12.7485 -8.0073 -8.0073 -3.3080 -3.3080 2.6100 2.6100 3.2613 3.2613 3.6958 3.6958 6.3327 6.3327 6.8339 6.8339 7.0550 7.0550 10.4456 10.4456 10.9512 10.9512 12.1741 12.1741 12.5460 12.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-1.0884 ( 3325 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3190 -13.3190 -13.3036 -13.3036 -13.0213 -13.0213 -12.8777 -12.8777 -12.8422 -12.8422 -12.7592 -12.7592 -7.9598 -7.9598 -3.2824 -3.2824 2.5769 2.5769 3.2482 3.2482 3.4759 3.4759 6.3394 6.3394 6.7174 6.7174 7.0923 7.0923 10.6886 10.6886 11.1836 11.1836 11.8059 11.8059 12.2392 12.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5335-0.8062 ( 3321 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3292 -13.3292 -13.2819 -13.2819 -13.0008 -13.0008 -12.8835 -12.8835 -12.8307 -12.8307 -12.7497 -12.7497 -8.0058 -8.0058 -3.3082 -3.3082 2.6118 2.6118 3.2747 3.2747 3.7075 3.7075 6.2822 6.2822 6.8074 6.8074 7.0299 7.0299 10.7833 10.7833 11.1232 11.1232 11.7539 11.7539 12.2886 12.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2165 0.3930 ( 3313 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3315 -13.3315 -13.2964 -13.2964 -12.9784 -12.9784 -12.8962 -12.8962 -12.8300 -12.8300 -12.7417 -12.7417 -8.0049 -8.0049 -3.3099 -3.3099 2.3908 2.3908 3.2832 3.2832 4.0718 4.0718 6.0517 6.0517 6.9754 6.9754 7.0413 7.0413 10.3613 10.3613 11.4925 11.4925 11.8576 11.8576 12.3128 12.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2165 0.6752 ( 3313 PWs) bands (ev): -31.9130 -31.9130 -31.8778 -31.8778 -13.3415 -13.3415 -13.2711 -13.2711 -12.9543 -12.9543 -12.8978 -12.8978 -12.8141 -12.8141 -12.7270 -12.7270 -8.0705 -8.0705 -3.3449 -3.3449 2.5274 2.5274 3.1681 3.1681 4.4662 4.4662 6.1402 6.1402 6.8930 6.8930 7.1394 7.1394 10.0769 10.0769 11.3606 11.3606 11.9281 11.9281 12.3318 12.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2165 0.9574 ( 3305 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3413 -13.3413 -13.2429 -13.2429 -12.9661 -12.9661 -12.8826 -12.8826 -12.7960 -12.7960 -12.7302 -12.7302 -8.1162 -8.1162 -3.3707 -3.3707 2.8262 2.8262 3.1469 3.1469 4.3009 4.3009 6.3749 6.3749 6.7946 6.7946 7.0698 7.0698 10.2625 10.2625 11.3908 11.3908 11.9077 11.9077 12.3001 12.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2165 1.2397 ( 3303 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3403 -13.3403 -13.2490 -13.2490 -12.9648 -12.9648 -12.8809 -12.8809 -12.7956 -12.7956 -12.7277 -12.7277 -8.1165 -8.1165 -3.3734 -3.3734 2.8184 2.8184 3.1592 3.1592 4.3049 4.3049 6.3558 6.3558 6.8318 6.8318 7.0561 7.0561 10.2919 10.2919 11.0165 11.0165 12.1466 12.1466 12.5502 12.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2165-0.7360 ( 3306 PWs) bands (ev): -31.9130 -31.9130 -31.8778 -31.8778 -13.3427 -13.3427 -13.2817 -13.2817 -12.9520 -12.9520 -12.8956 -12.8956 -12.8084 -12.8084 -12.7232 -12.7232 -8.0730 -8.0730 -3.3453 -3.3453 2.4879 2.4879 3.1733 3.1733 4.4613 4.4613 6.2615 6.2615 6.9583 6.9583 7.1460 7.1460 9.7819 9.7819 10.9906 10.9906 12.1307 12.1307 12.7280 12.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2165-0.4538 ( 3318 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3372 -13.3372 -13.3022 -13.3022 -12.9787 -12.9787 -12.8946 -12.8946 -12.8214 -12.8214 -12.7376 -12.7376 -8.0085 -8.0085 -3.3071 -3.3071 2.3513 2.3513 3.2598 3.2598 4.0699 4.0699 6.2454 6.2454 7.0022 7.0022 7.0833 7.0833 9.9253 9.9253 11.0077 11.0077 12.2931 12.2931 12.5147 12.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2165-0.1715 ( 3319 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3200 -13.3200 -13.3045 -13.3045 -13.0216 -13.0216 -12.8785 -12.8785 -12.8397 -12.8397 -12.7582 -12.7582 -7.9604 -7.9604 -3.2823 -3.2823 2.5706 2.5706 3.2479 3.2479 3.4753 3.4753 6.3701 6.3701 6.7089 6.7089 7.1063 7.1063 10.5842 10.5842 11.0513 11.0513 12.0750 12.0750 12.2823 12.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2165 0.1107 ( 3330 PWs) bands (ev): -31.8949 -31.8949 -31.8852 -31.8852 -13.3178 -13.3178 -13.3021 -13.3021 -13.0209 -13.0209 -12.8765 -12.8765 -12.8458 -12.8458 -12.7607 -12.7607 -7.9590 -7.9590 -3.2826 -3.2826 2.5857 2.5857 3.2492 3.2492 3.4765 3.4765 6.2937 6.2937 6.7319 6.7319 7.0744 7.0744 10.9042 10.9042 11.2330 11.2330 11.8170 11.8170 11.9358 11.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9665 0.2620 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8803 -31.8803 -13.3309 -13.3309 -13.2966 -13.2966 -12.9779 -12.9779 -12.8957 -12.8957 -12.8318 -12.8318 -12.7412 -12.7412 -8.0047 -8.0047 -3.3105 -3.3105 2.3881 2.3881 3.2938 3.2938 4.0745 4.0745 6.0364 6.0364 6.9693 6.9693 7.0388 7.0388 10.4248 10.4248 11.5157 11.5157 11.7672 11.7672 12.2605 12.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9665 0.5442 ( 3306 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3340 -13.3340 -13.3120 -13.3120 -12.9528 -12.9528 -12.9085 -12.9085 -12.8330 -12.8330 -12.7317 -12.7317 -8.0048 -8.0048 -3.3118 -3.3118 2.2241 2.2241 3.2981 3.2981 4.3895 4.3895 5.9148 5.9148 6.9978 6.9978 7.1326 7.1326 10.0783 10.0783 11.2920 11.2920 11.9701 11.9701 12.2268 12.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9665 0.8265 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3335 -13.3335 -13.2980 -13.2980 -12.9788 -12.9788 -12.8960 -12.8960 -12.8263 -12.8263 -12.7408 -12.7408 -8.0061 -8.0061 -3.3086 -3.3086 2.3812 2.3812 3.2683 3.2683 4.0695 4.0695 6.1189 6.1189 6.9929 6.9929 7.0490 7.0490 10.1744 10.1744 11.3381 11.3381 12.0058 12.0059 12.3494 12.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9665 1.1087 ( 3303 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3299 -13.3299 -13.2865 -13.2865 -13.0027 -13.0027 -12.8845 -12.8845 -12.8222 -12.8222 -12.7485 -12.7485 -8.0073 -8.0073 -3.3080 -3.3080 2.6100 2.6100 3.2613 3.2613 3.6958 3.6958 6.3327 6.3327 6.8339 6.8339 7.0550 7.0550 10.4456 10.4456 10.9512 10.9512 12.1741 12.1741 12.5460 12.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9665-0.8670 ( 3318 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3372 -13.3372 -13.3022 -13.3022 -12.9787 -12.9787 -12.8946 -12.8946 -12.8214 -12.8214 -12.7376 -12.7376 -8.0085 -8.0085 -3.3071 -3.3071 2.3513 2.3513 3.2598 3.2598 4.0699 4.0699 6.2454 6.2454 7.0022 7.0022 7.0833 7.0833 9.9253 9.9253 11.0077 11.0077 12.2931 12.2931 12.5147 12.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9665-0.5847 ( 3321 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3435 -13.3435 -13.3136 -13.3136 -12.9524 -12.9524 -12.9075 -12.9075 -12.8243 -12.8243 -12.7284 -12.7284 -8.0087 -8.0087 -3.3072 -3.3072 2.1812 2.1812 3.2664 3.2664 4.3793 4.3793 6.1302 6.1302 7.0800 7.0800 7.1563 7.1563 9.6394 9.6394 11.0288 11.0288 12.0236 12.0236 12.9543 12.9543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9665-0.3025 ( 3320 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3345 -13.3345 -13.3011 -13.3011 -12.9779 -12.9779 -12.8941 -12.8941 -12.8270 -12.8270 -12.7380 -12.7380 -8.0072 -8.0072 -3.3090 -3.3090 2.3587 2.3587 3.2831 3.2831 4.0750 4.0750 6.1622 6.1622 6.9902 6.9902 7.0566 7.0566 10.1357 10.1357 11.0775 11.0775 12.1283 12.1283 12.5538 12.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9665-0.0203 ( 3321 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3292 -13.3292 -13.2819 -13.2819 -13.0008 -13.0008 -12.8835 -12.8835 -12.8307 -12.8307 -12.7497 -12.7497 -8.0058 -8.0058 -3.3082 -3.3082 2.6118 2.6118 3.2747 3.2747 3.7075 3.7075 6.2822 6.2822 6.8074 6.8074 7.0299 7.0299 10.7833 10.7833 11.1232 11.1232 11.7539 11.7539 12.2886 12.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7165 0.1310 ( 3307 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3425 -13.3425 -13.2386 -13.2386 -12.9675 -12.9675 -12.8797 -12.8797 -12.8027 -12.8027 -12.7285 -12.7285 -8.1163 -8.1163 -3.3721 -3.3721 2.8375 2.8375 3.1755 3.1755 4.3064 4.3064 6.2323 6.2323 6.8216 6.8216 7.0672 7.0672 10.5559 10.5559 11.5166 11.5167 11.6071 11.6071 12.4120 12.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7165 0.4132 ( 3319 PWs) bands (ev): -31.9131 -31.9131 -31.8776 -31.8776 -13.3404 -13.3404 -13.2727 -13.2727 -12.9561 -12.9561 -12.8934 -12.8934 -12.8189 -12.8189 -12.7246 -12.7246 -8.0703 -8.0703 -3.3487 -3.3487 2.5239 2.5239 3.2172 3.2172 4.4710 4.4710 6.0334 6.0334 6.9050 6.9050 7.1210 7.1210 10.2966 10.2966 11.2457 11.2457 11.9441 11.9441 12.2135 12.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7165 0.6955 ( 3308 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3321 -13.3321 -13.2987 -13.2987 -12.9777 -12.9777 -12.8948 -12.8948 -12.8306 -12.8306 -12.7396 -12.7396 -8.0057 -8.0057 -3.3101 -3.3101 2.3749 2.3749 3.2933 3.2933 4.0759 4.0759 6.0819 6.0819 6.9780 6.9780 7.0418 7.0418 10.3178 10.3178 11.2903 11.2903 11.9248 11.9248 12.3678 12.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7165 0.9777 ( 3325 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3190 -13.3190 -13.3036 -13.3036 -13.0213 -13.0213 -12.8777 -12.8777 -12.8422 -12.8422 -12.7592 -12.7592 -7.9598 -7.9598 -3.2824 -3.2824 2.5769 2.5769 3.2482 3.2482 3.4759 3.4759 6.3394 6.3394 6.7174 6.7174 7.0923 7.0923 10.6886 10.6886 11.1836 11.1836 11.8059 11.8059 12.2392 12.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7165-0.9980 ( 3319 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3200 -13.3200 -13.3045 -13.3045 -13.0216 -13.0216 -12.8785 -12.8785 -12.8397 -12.8397 -12.7582 -12.7582 -7.9604 -7.9604 -3.2823 -3.2823 2.5706 2.5706 3.2479 3.2479 3.4753 3.4753 6.3701 6.3701 6.7089 6.7089 7.1063 7.1063 10.5842 10.5842 11.0513 11.0513 12.0749 12.0749 12.2823 12.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7165-0.7157 ( 3320 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3345 -13.3345 -13.3011 -13.3011 -12.9779 -12.9779 -12.8941 -12.8941 -12.8270 -12.8270 -12.7380 -12.7380 -8.0072 -8.0072 -3.3090 -3.3090 2.3587 2.3587 3.2831 3.2831 4.0750 4.0750 6.1622 6.1622 6.9902 6.9902 7.0566 7.0566 10.1357 10.1357 11.0775 11.0775 12.1283 12.1283 12.5538 12.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7165-0.4335 ( 3313 PWs) bands (ev): -31.9131 -31.9131 -31.8776 -31.8776 -13.3408 -13.3408 -13.2771 -13.2771 -12.9551 -12.9551 -12.8925 -12.8925 -12.8165 -12.8165 -12.7230 -12.7230 -8.0713 -8.0713 -3.3488 -3.3488 2.5082 2.5082 3.2178 3.2178 4.4689 4.4689 6.0811 6.0811 6.9335 6.9335 7.1237 7.1237 10.1397 10.1397 11.0530 11.0530 12.1306 12.1306 12.5885 12.5885 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7165-0.1513 ( 3312 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3422 -13.3422 -13.2411 -13.2411 -12.9669 -12.9669 -12.8790 -12.8790 -12.8026 -12.8026 -12.7274 -12.7274 -8.1164 -8.1164 -3.3732 -3.3732 2.8344 2.8344 3.1805 3.1805 4.3082 4.3082 6.2239 6.2239 6.8391 6.8391 7.0614 7.0614 10.5272 10.5272 11.3108 11.3108 11.8236 11.8236 12.5025 12.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4665 0.0000 ( 3306 PWs) bands (ev): -31.9345 -31.9345 -31.8757 -31.8757 -13.3615 -13.3615 -13.1669 -13.1669 -12.9535 -12.9535 -12.8361 -12.8361 -12.7598 -12.7598 -12.7148 -12.7148 -8.2700 -8.2700 -3.4615 -3.4615 2.8237 2.8237 3.7528 3.7528 4.6685 4.6685 6.4806 6.4806 6.6933 6.6933 7.1029 7.1029 10.8180 10.8180 11.1082 11.1082 11.8276 11.8276 12.4168 12.4168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4665 0.2822 ( 3305 PWs) bands (ev): -31.9301 -31.9301 -31.8757 -31.8757 -13.3551 -13.3551 -13.1918 -13.1918 -12.9544 -12.9544 -12.8494 -12.8494 -12.7780 -12.7780 -12.7130 -12.7130 -8.2251 -8.2251 -3.4370 -3.4370 2.8882 2.8882 3.4453 3.4453 4.6804 4.6804 6.3261 6.3261 6.7509 6.7509 7.1094 7.1094 10.6453 10.6453 11.2562 11.2562 11.9804 11.9804 12.2016 12.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4665 0.5645 ( 3312 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3422 -13.3422 -13.2411 -13.2411 -12.9669 -12.9669 -12.8790 -12.8790 -12.8026 -12.8026 -12.7274 -12.7274 -8.1164 -8.1164 -3.3732 -3.3732 2.8344 2.8344 3.1805 3.1805 4.3082 4.3082 6.2239 6.2239 6.8391 6.8391 7.0614 7.0614 10.5272 10.5272 11.3108 11.3108 11.8236 11.8236 12.5025 12.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4665 0.8467 ( 3321 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3292 -13.3292 -13.2819 -13.2819 -13.0008 -13.0008 -12.8835 -12.8835 -12.8307 -12.8307 -12.7497 -12.7497 -8.0058 -8.0058 -3.3082 -3.3082 2.6118 2.6118 3.2747 3.2747 3.7075 3.7075 6.2822 6.2822 6.8074 6.8074 7.0299 7.0299 10.7833 10.7833 11.1232 11.1232 11.7539 11.7539 12.2886 12.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4665-1.1290 ( 3330 PWs) bands (ev): -31.8949 -31.8949 -31.8852 -31.8852 -13.3178 -13.3178 -13.3021 -13.3021 -13.0209 -13.0209 -12.8765 -12.8765 -12.8458 -12.8458 -12.7607 -12.7607 -7.9590 -7.9590 -3.2826 -3.2826 2.5857 2.5857 3.2492 3.2492 3.4765 3.4765 6.2937 6.2937 6.7319 6.7319 7.0744 7.0744 10.9042 10.9042 11.2330 11.2330 11.8170 11.8170 11.9358 11.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4665-0.8467 ( 3321 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3292 -13.3292 -13.2819 -13.2819 -13.0008 -13.0008 -12.8835 -12.8835 -12.8307 -12.8307 -12.7497 -12.7497 -8.0058 -8.0058 -3.3082 -3.3082 2.6118 2.6118 3.2747 3.2747 3.7075 3.7075 6.2822 6.2822 6.8074 6.8074 7.0299 7.0299 10.7833 10.7833 11.1232 11.1232 11.7539 11.7539 12.2886 12.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4665-0.5645 ( 3312 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3422 -13.3422 -13.2411 -13.2411 -12.9669 -12.9669 -12.8790 -12.8790 -12.8026 -12.8026 -12.7274 -12.7274 -8.1164 -8.1164 -3.3732 -3.3732 2.8344 2.8344 3.1805 3.1805 4.3082 4.3082 6.2239 6.2239 6.8391 6.8391 7.0614 7.0614 10.5272 10.5272 11.3108 11.3108 11.8236 11.8236 12.5025 12.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4665-0.2822 ( 3305 PWs) bands (ev): -31.9301 -31.9301 -31.8757 -31.8757 -13.3551 -13.3551 -13.1918 -13.1918 -12.9544 -12.9544 -12.8494 -12.8494 -12.7780 -12.7780 -12.7130 -12.7130 -8.2251 -8.2251 -3.4370 -3.4370 2.8882 2.8882 3.4453 3.4453 4.6804 4.6804 6.3261 6.3261 6.7509 6.7509 7.1094 7.1094 10.6452 10.6453 11.2562 11.2562 11.9804 11.9804 12.2016 12.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.2620 ( 3312 PWs) bands (ev): -31.9301 -31.9301 -31.8758 -31.8758 -13.3550 -13.3550 -13.1902 -13.1902 -12.9545 -12.9545 -12.8512 -12.8512 -12.7764 -12.7764 -12.7147 -12.7147 -8.2250 -8.2250 -3.4349 -3.4349 2.8727 2.8727 3.4436 3.4436 4.6760 4.6760 6.3989 6.3989 6.7142 6.7142 7.1256 7.1256 10.5689 10.5689 11.2295 11.2295 11.9010 11.9010 12.3441 12.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0203 ( 3305 PWs) bands (ev): -31.9345 -31.9345 -31.8758 -31.8758 -13.3593 -13.3593 -13.1692 -13.1692 -12.9522 -12.9522 -12.8377 -12.8377 -12.7592 -12.7592 -12.7154 -12.7154 -8.2687 -8.2687 -3.4634 -3.4634 2.8304 2.8304 3.7482 3.7482 4.6699 4.6699 6.4489 6.4489 6.7171 6.7171 7.0971 7.0971 10.7134 10.7134 11.2711 11.2711 11.7940 11.7940 12.4609 12.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.3025 ( 3309 PWs) bands (ev): -31.9300 -31.9300 -31.8758 -31.8758 -13.3523 -13.3523 -13.1969 -13.1969 -12.9519 -12.9519 -12.8509 -12.8509 -12.7773 -12.7773 -12.7127 -12.7127 -8.2237 -8.2237 -3.4404 -3.4404 2.9036 2.9036 3.4369 3.4369 4.6842 4.6842 6.2916 6.2916 6.7722 6.7722 7.0961 7.0961 10.5966 10.5966 11.1872 11.1872 12.1991 12.1992 12.4191 12.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.5847 ( 3308 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3413 -13.3413 -13.2454 -13.2454 -12.9659 -12.9659 -12.8794 -12.8794 -12.7996 -12.7996 -12.7271 -12.7271 -8.1165 -8.1165 -3.3738 -3.3738 2.8265 2.8265 3.1736 3.1736 4.3075 4.3075 6.2715 6.2715 6.8471 6.8471 7.0567 7.0567 10.4143 10.4143 11.1170 11.1170 12.0763 12.0763 12.5850 12.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-1.3909 ( 3314 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3295 -13.3295 -13.2842 -13.2842 -13.0018 -13.0018 -12.8840 -12.8840 -12.8263 -12.8263 -12.7492 -12.7492 -8.0065 -8.0065 -3.3081 -3.3081 2.6108 2.6108 3.2682 3.2682 3.7015 3.7015 6.3069 6.3069 6.8223 6.8223 7.0410 7.0410 10.5881 10.5881 11.0441 11.0441 12.0157 12.0157 12.3509 12.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-1.1087 ( 3322 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3181 -13.3181 -13.3025 -13.3025 -13.0210 -13.0210 -12.8769 -12.8769 -12.8448 -12.8448 -12.7602 -12.7602 -7.9592 -7.9592 -3.2825 -3.2825 2.5831 2.5831 3.2488 3.2488 3.4764 3.4764 6.3073 6.3073 6.7273 6.7273 7.0794 7.0794 10.8228 10.8228 11.2736 11.2736 11.6897 11.6897 12.1133 12.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.8265 ( 3314 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3290 -13.3290 -13.2809 -13.2809 -13.0003 -13.0003 -12.8832 -12.8832 -12.8326 -12.8326 -12.7499 -12.7499 -8.0055 -8.0055 -3.3082 -3.3082 2.6123 2.6123 3.2772 3.2772 3.7102 3.7102 6.2724 6.2724 6.8002 6.8002 7.0262 7.0262 10.9033 10.9033 11.1499 11.1499 11.5967 11.5967 12.3100 12.3100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.5442 ( 3307 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3425 -13.3425 -13.2386 -13.2386 -12.9675 -12.9675 -12.8797 -12.8797 -12.8027 -12.8027 -12.7285 -12.7285 -8.1163 -8.1163 -3.3721 -3.3721 2.8375 2.8375 3.1755 3.1755 4.3064 4.3064 6.2323 6.2323 6.8216 6.8216 7.0672 7.0672 10.5559 10.5559 11.5166 11.5166 11.6071 11.6071 12.4120 12.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1830-0.3930 ( 3305 PWs) bands (ev): -31.9345 -31.9345 -31.8758 -31.8758 -13.3593 -13.3593 -13.1692 -13.1692 -12.9522 -12.9522 -12.8377 -12.8377 -12.7592 -12.7592 -12.7154 -12.7154 -8.2687 -8.2687 -3.4634 -3.4634 2.8304 2.8304 3.7482 3.7482 4.6699 4.6699 6.4489 6.4489 6.7171 6.7171 7.0971 7.0971 10.7134 10.7134 11.2711 11.2711 11.7940 11.7940 12.4610 12.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1830-0.1107 ( 3294 PWs) bands (ev): -31.9445 -31.9445 -31.8764 -31.8764 -13.3735 -13.3735 -13.1230 -13.1230 -12.9401 -12.9401 -12.7975 -12.7975 -12.7331 -12.7331 -12.7055 -12.7055 -8.3722 -8.3722 -3.5319 -3.5319 2.6880 2.6880 4.4055 4.4055 4.9303 4.9303 6.4193 6.4193 6.8868 6.8868 7.1273 7.1273 10.6388 10.6388 11.0604 11.0604 11.9820 11.9820 12.0048 12.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1830 0.1715 ( 3278 PWs) bands (ev): -31.9444 -31.9444 -31.8765 -31.8765 -13.3701 -13.3701 -13.1262 -13.1262 -12.9387 -12.9387 -12.7981 -12.7981 -12.7365 -12.7365 -12.7036 -12.7036 -8.3696 -8.3696 -3.5371 -3.5371 2.7162 2.7162 4.4025 4.4025 4.9450 4.9450 6.3243 6.3243 6.9054 6.9054 7.0790 7.0790 10.8087 10.8087 11.2645 11.2645 11.8657 11.8657 11.9965 11.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1830 0.4538 ( 3297 PWs) bands (ev): -31.9343 -31.9343 -31.8759 -31.8759 -13.3540 -13.3540 -13.1746 -13.1746 -12.9490 -12.9490 -12.8416 -12.8416 -12.7578 -12.7578 -12.7169 -12.7169 -8.2654 -8.2654 -3.4680 -3.4680 2.8470 2.8470 3.7368 3.7368 4.6732 4.6732 6.4005 6.4005 6.7433 6.7433 7.0836 7.0836 10.6301 10.6301 11.4859 11.4859 11.7187 11.7187 12.3879 12.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1830-1.5219 ( 3305 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3413 -13.3413 -13.2429 -13.2429 -12.9661 -12.9661 -12.8826 -12.8826 -12.7960 -12.7960 -12.7302 -12.7302 -8.1162 -8.1162 -3.3707 -3.3707 2.8262 2.8262 3.1469 3.1469 4.3009 4.3009 6.3749 6.3749 6.7946 6.7946 7.0698 7.0698 10.2625 10.2625 11.3908 11.3908 11.9077 11.9077 12.3001 12.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1830-1.2397 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3335 -13.3335 -13.2980 -13.2980 -12.9788 -12.9788 -12.8960 -12.8960 -12.8263 -12.8263 -12.7408 -12.7408 -8.0061 -8.0061 -3.3086 -3.3086 2.3812 2.3812 3.2683 3.2683 4.0695 4.0695 6.1189 6.1189 6.9929 6.9929 7.0490 7.0490 10.1744 10.1744 11.3381 11.3381 12.0058 12.0059 12.3494 12.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1830-0.9574 ( 3308 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3321 -13.3321 -13.2987 -13.2987 -12.9777 -12.9777 -12.8948 -12.8948 -12.8306 -12.8306 -12.7396 -12.7396 -8.0057 -8.0057 -3.3101 -3.3101 2.3749 2.3749 3.2933 3.2933 4.0759 4.0759 6.0819 6.0819 6.9780 6.9780 7.0418 7.0418 10.3178 10.3178 11.2903 11.2903 11.9248 11.9248 12.3678 12.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1830-0.6752 ( 3312 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3422 -13.3422 -13.2411 -13.2411 -12.9669 -12.9669 -12.8790 -12.8790 -12.8026 -12.8026 -12.7274 -12.7274 -8.1164 -8.1164 -3.3732 -3.3732 2.8344 2.8344 3.1805 3.1805 4.3082 4.3082 6.2239 6.2239 6.8391 6.8391 7.0614 7.0614 10.5272 10.5272 11.3108 11.3108 11.8236 11.8236 12.5025 12.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-0.5240 ( 3309 PWs) bands (ev): -31.9300 -31.9300 -31.8758 -31.8758 -13.3523 -13.3523 -13.1969 -13.1969 -12.9519 -12.9519 -12.8509 -12.8509 -12.7773 -12.7773 -12.7127 -12.7127 -8.2237 -8.2237 -3.4404 -3.4404 2.9036 2.9036 3.4369 3.4369 4.6842 4.6842 6.2916 6.2916 6.7722 6.7722 7.0961 7.0961 10.5966 10.5966 11.1872 11.1872 12.1992 12.1992 12.4192 12.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-0.2417 ( 3278 PWs) bands (ev): -31.9444 -31.9444 -31.8765 -31.8765 -13.3701 -13.3701 -13.1262 -13.1262 -12.9387 -12.9387 -12.7981 -12.7981 -12.7365 -12.7365 -12.7036 -12.7036 -8.3696 -8.3696 -3.5371 -3.5371 2.7162 2.7162 4.4025 4.4025 4.9450 4.9450 6.3243 6.3243 6.9054 6.9054 7.0790 7.0790 10.8087 10.8087 11.2645 11.2645 11.8657 11.8657 11.9965 11.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670 0.0405 ( 3290 PWs) bands (ev): -31.9499 -31.9499 -31.8772 -31.8772 -13.3759 -13.3759 -13.1021 -13.1021 -12.9312 -12.9312 -12.7619 -12.7619 -12.7443 -12.7443 -12.6878 -12.6878 -8.4257 -8.4257 -3.5846 -3.5846 2.6643 2.6643 4.8141 4.8141 5.1603 5.1603 6.1718 6.1718 7.0717 7.0717 7.0903 7.0903 10.5567 10.5567 11.3610 11.3610 11.7678 11.7678 11.7709 11.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670 0.3228 ( 3293 PWs) bands (ev): -31.9443 -31.9443 -31.8766 -31.8766 -13.3635 -13.3635 -13.1302 -13.1302 -12.9364 -12.9364 -12.8024 -12.8024 -12.7372 -12.7372 -12.7055 -12.7055 -8.3648 -8.3648 -3.5435 -3.5435 2.7455 2.7455 4.4014 4.4014 4.9380 4.9380 6.2210 6.2210 6.9157 6.9157 7.1008 7.1008 10.9370 10.9370 11.0806 11.0806 12.0200 12.0200 12.1497 12.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-1.6529 ( 3312 PWs) bands (ev): -31.9298 -31.9298 -31.8760 -31.8760 -13.3480 -13.3480 -13.1986 -13.1986 -12.9481 -12.9481 -12.8595 -12.8595 -12.7707 -12.7707 -12.7182 -12.7182 -8.2212 -8.2212 -3.4383 -3.4383 2.8714 2.8714 3.4200 3.4200 4.6748 4.6748 6.5333 6.5333 6.6335 6.6335 7.1324 7.1324 10.2636 10.2636 11.3415 11.3415 12.0290 12.0290 12.2475 12.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-1.3707 ( 3302 PWs) bands (ev): -31.9129 -31.9129 -31.8778 -31.8778 -13.3426 -13.3426 -13.2748 -13.2748 -12.9524 -12.9524 -12.8988 -12.8988 -12.8098 -12.8098 -12.7265 -12.7265 -8.0717 -8.0717 -3.3435 -3.3435 2.5122 2.5122 3.1507 3.1507 4.4623 4.4623 6.2355 6.2355 6.9157 6.9157 7.1499 7.1499 9.8598 9.8598 11.2434 11.2434 11.9675 11.9675 12.5752 12.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0670-1.0884 ( 3316 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3390 -13.3390 -13.3127 -13.3127 -12.9525 -12.9525 -12.9081 -12.9081 -12.8286 -12.8286 -12.7301 -12.7301 -8.0067 -8.0067 -3.3095 -3.3095 2.2027 2.2027 3.2813 3.2813 4.3843 4.3843 6.0224 6.0224 7.0365 7.0365 7.1443 7.1443 9.8397 9.8397 11.1701 11.1701 11.9976 11.9976 12.5669 12.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0670-0.8062 ( 3313 PWs) bands (ev): -31.9131 -31.9131 -31.8776 -31.8776 -13.3408 -13.3408 -13.2771 -13.2771 -12.9551 -12.9551 -12.8925 -12.8925 -12.8165 -12.8165 -12.7230 -12.7230 -8.0713 -8.0713 -3.3488 -3.3488 2.5082 2.5082 3.2178 3.2178 4.4689 4.4689 6.0811 6.0811 6.9335 6.9335 7.1237 7.1237 10.1397 10.1397 11.0530 11.0530 12.1306 12.1306 12.5885 12.5885 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 1.0000 1.0000 1.0000 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 0.3170-0.6549 ( 3308 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3413 -13.3413 -13.2454 -13.2454 -12.9659 -12.9659 -12.8794 -12.8794 -12.7996 -12.7996 -12.7271 -12.7271 -8.1165 -8.1165 -3.3738 -3.3738 2.8265 2.8265 3.1736 3.1736 4.3075 4.3075 6.2715 6.2715 6.8471 6.8471 7.0567 7.0567 10.4143 10.4143 11.1170 11.1170 12.0763 12.0763 12.5850 12.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3170-0.3727 ( 3297 PWs) bands (ev): -31.9343 -31.9343 -31.8759 -31.8759 -13.3540 -13.3540 -13.1746 -13.1746 -12.9490 -12.9490 -12.8416 -12.8416 -12.7578 -12.7578 -12.7169 -12.7169 -8.2654 -8.2654 -3.4680 -3.4680 2.8470 2.8470 3.7368 3.7368 4.6732 4.6732 6.4005 6.4005 6.7433 6.7433 7.0836 7.0836 10.6301 10.6301 11.4859 11.4859 11.7187 11.7187 12.3879 12.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3170-0.0905 ( 3293 PWs) bands (ev): -31.9443 -31.9443 -31.8766 -31.8766 -13.3635 -13.3635 -13.1302 -13.1302 -12.9364 -12.9364 -12.8024 -12.8024 -12.7372 -12.7372 -12.7055 -12.7055 -8.3648 -8.3648 -3.5435 -3.5435 2.7455 2.7455 4.4014 4.4014 4.9380 4.9380 6.2210 6.2210 6.9157 6.9157 7.1008 7.1008 10.9370 10.9370 11.0806 11.0806 12.0200 12.0201 12.1497 12.1498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3170 0.1918 ( 3292 PWs) bands (ev): -31.9442 -31.9442 -31.8767 -31.8767 -13.3600 -13.3600 -13.1338 -13.1338 -12.9349 -12.9349 -12.8033 -12.8033 -12.7401 -12.7401 -12.7040 -12.7040 -8.3622 -8.3622 -3.5488 -3.5488 2.7753 2.7753 4.3978 4.3978 4.9530 4.9530 6.1398 6.1398 6.9244 6.9244 7.0527 7.0527 11.1313 11.1313 11.2665 11.2665 11.9038 11.9038 12.1475 12.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3170-1.7839 ( 3307 PWs) bands (ev): -31.9342 -31.9342 -31.8761 -31.8761 -13.3483 -13.3483 -13.1805 -13.1805 -12.9456 -12.9456 -12.8459 -12.8459 -12.7563 -12.7563 -12.7185 -12.7185 -8.2621 -8.2621 -3.4725 -3.4725 2.8642 2.8642 3.7245 3.7245 4.6766 4.6766 6.3736 6.3736 6.7437 6.7437 7.0707 7.0707 10.6325 10.6325 11.5071 11.5071 11.7654 11.7654 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3170-1.5017 ( 3307 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3403 -13.3403 -13.2472 -13.2472 -12.9649 -12.9649 -12.8832 -12.8832 -12.7931 -12.7931 -12.7299 -12.7299 -8.1163 -8.1163 -3.3712 -3.3712 2.8182 2.8182 3.1406 3.1406 4.3003 4.3003 6.4392 6.4392 6.7852 6.7852 7.0654 7.0654 10.1711 10.1711 11.2213 11.2213 12.0685 12.0685 12.1948 12.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3170-1.2194 ( 3320 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3359 -13.3359 -13.3004 -13.3004 -12.9789 -12.9789 -12.8954 -12.8954 -12.8228 -12.8228 -12.7391 -12.7391 -8.0076 -8.0076 -3.3075 -3.3075 2.3647 2.3647 3.2588 3.2588 4.0688 4.0688 6.1990 6.1990 7.0036 7.0036 7.0673 7.0673 9.9988 9.9988 11.1522 11.1522 12.1461 12.1461 12.4218 12.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3170-0.9372 ( 3320 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3345 -13.3345 -13.3011 -13.3011 -12.9779 -12.9779 -12.8941 -12.8941 -12.8270 -12.8270 -12.7380 -12.7380 -8.0072 -8.0072 -3.3090 -3.3090 2.3587 2.3587 3.2831 3.2831 4.0750 4.0750 6.1622 6.1622 6.9902 6.9902 7.0566 7.0566 10.1357 10.1357 11.0775 11.0775 12.1283 12.1283 12.5538 12.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4330 0.2620 ( 3314 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3295 -13.3295 -13.2842 -13.2842 -13.0018 -13.0018 -12.8840 -12.8840 -12.8263 -12.8263 -12.7492 -12.7492 -8.0065 -8.0065 -3.3081 -3.3081 2.6108 2.6108 3.2682 3.2682 3.7015 3.7015 6.3069 6.3069 6.8223 6.8223 7.0410 7.0410 10.5881 10.5881 11.0441 11.0441 12.0157 12.0157 12.3509 12.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4330 0.5442 ( 3305 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3413 -13.3413 -13.2429 -13.2429 -12.9661 -12.9661 -12.8826 -12.8826 -12.7960 -12.7960 -12.7302 -12.7302 -8.1162 -8.1162 -3.3707 -3.3707 2.8262 2.8262 3.1469 3.1469 4.3009 4.3009 6.3749 6.3749 6.7946 6.7946 7.0698 7.0698 10.2625 10.2625 11.3908 11.3908 11.9077 11.9077 12.3001 12.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4330 0.8265 ( 3312 PWs) bands (ev): -31.9298 -31.9298 -31.8760 -31.8760 -13.3480 -13.3480 -13.1986 -13.1986 -12.9481 -12.9481 -12.8595 -12.8595 -12.7707 -12.7707 -12.7182 -12.7182 -8.2212 -8.2212 -3.4383 -3.4383 2.8714 2.8714 3.4200 3.4200 4.6748 4.6748 6.5333 6.5333 6.6335 6.6335 7.1324 7.1324 10.2636 10.2636 11.3415 11.3415 12.0290 12.0290 12.2475 12.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4330 1.1087 ( 3307 PWs) bands (ev): -31.9342 -31.9342 -31.8761 -31.8761 -13.3483 -13.3483 -13.1805 -13.1805 -12.9456 -12.9456 -12.8459 -12.8459 -12.7563 -12.7563 -12.7185 -12.7185 -8.2621 -8.2621 -3.4725 -3.4725 2.8642 2.8642 3.7245 3.7245 4.6766 4.6766 6.3736 6.3736 6.7437 6.7437 7.0707 7.0707 10.6325 10.6325 11.5071 11.5071 11.7654 11.7654 12.2607 12.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4330-0.8670 ( 3296 PWs) bands (ev): -31.9298 -31.9298 -31.8761 -31.8761 -13.3447 -13.3447 -13.2057 -13.2057 -12.9454 -12.9454 -12.8593 -12.8593 -12.7715 -12.7715 -12.7161 -12.7161 -8.2199 -8.2199 -3.4438 -3.4438 2.9033 2.9033 3.4116 3.4116 4.6830 4.6830 6.3997 6.3997 6.7109 6.7109 7.1027 7.1027 10.3585 10.3585 11.2354 11.2354 12.2118 12.2118 12.2487 12.2487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4330-0.5847 ( 3301 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3399 -13.3399 -13.2498 -13.2498 -12.9644 -12.9644 -12.8825 -12.8825 -12.7929 -12.7929 -12.7288 -12.7288 -8.1164 -8.1164 -3.3723 -3.3723 2.8149 2.8149 3.1457 3.1457 4.3020 4.3020 6.4313 6.4313 6.7998 6.7998 7.0598 7.0598 10.1933 10.1933 11.0627 11.0627 12.1137 12.1137 12.3282 12.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4330-0.3025 ( 3302 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3300 -13.3300 -13.2874 -13.2874 -13.0031 -13.0031 -12.8847 -12.8847 -12.8205 -12.8205 -12.7483 -12.7483 -8.0076 -8.0076 -3.3080 -3.3080 2.6097 2.6097 3.2583 3.2583 3.6936 3.6936 6.3438 6.3438 6.8377 6.8377 7.0617 7.0617 10.3947 10.3947 10.9103 10.9103 12.2458 12.2458 12.5327 12.5327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4330-0.0203 ( 3319 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3200 -13.3200 -13.3045 -13.3045 -13.0216 -13.0216 -12.8785 -12.8785 -12.8397 -12.8397 -12.7582 -12.7582 -7.9604 -7.9604 -3.2823 -3.2823 2.5706 2.5706 3.2479 3.2479 3.4753 3.4753 6.3701 6.3701 6.7089 6.7089 7.1063 7.1063 10.5842 10.5842 11.0513 11.0513 12.0749 12.0749 12.2823 12.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1830 0.1310 ( 3322 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3181 -13.3181 -13.3025 -13.3025 -13.0210 -13.0210 -12.8769 -12.8769 -12.8448 -12.8448 -12.7602 -12.7602 -7.9592 -7.9592 -3.2825 -3.2825 2.5831 2.5831 3.2488 3.2488 3.4764 3.4764 6.3073 6.3073 6.7273 6.7273 7.0794 7.0794 10.8228 10.8228 11.2736 11.2736 11.6897 11.6897 12.1133 12.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1830 0.4132 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3335 -13.3335 -13.2980 -13.2980 -12.9788 -12.9788 -12.8960 -12.8960 -12.8263 -12.8263 -12.7408 -12.7408 -8.0061 -8.0061 -3.3086 -3.3086 2.3812 2.3812 3.2683 3.2683 4.0695 4.0695 6.1189 6.1189 6.9929 6.9929 7.0490 7.0490 10.1744 10.1744 11.3381 11.3381 12.0059 12.0059 12.3494 12.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1830 0.6955 ( 3302 PWs) bands (ev): -31.9129 -31.9129 -31.8778 -31.8778 -13.3426 -13.3426 -13.2748 -13.2748 -12.9524 -12.9524 -12.8988 -12.8988 -12.8098 -12.8098 -12.7265 -12.7265 -8.0717 -8.0717 -3.3435 -3.3435 2.5122 2.5122 3.1507 3.1507 4.4623 4.4623 6.2355 6.2355 6.9157 6.9157 7.1499 7.1499 9.8598 9.8598 11.2434 11.2434 11.9675 11.9675 12.5752 12.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1830 0.9777 ( 3307 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3403 -13.3403 -13.2472 -13.2472 -12.9649 -12.9649 -12.8832 -12.8832 -12.7931 -12.7931 -12.7299 -12.7299 -8.1163 -8.1163 -3.3712 -3.3712 2.8182 2.8182 3.1406 3.1406 4.3003 4.3003 6.4392 6.4392 6.7852 6.7852 7.0654 7.0654 10.1711 10.1711 11.2213 11.2213 12.0685 12.0685 12.1948 12.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1830-0.9980 ( 3301 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3399 -13.3399 -13.2498 -13.2498 -12.9644 -12.9644 -12.8825 -12.8825 -12.7929 -12.7929 -12.7288 -12.7288 -8.1164 -8.1164 -3.3723 -3.3723 2.8149 2.8149 3.1457 3.1457 4.3020 4.3020 6.4313 6.4313 6.7998 6.7998 7.0598 7.0598 10.1933 10.1933 11.0627 11.0627 12.1137 12.1138 12.3282 12.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1830-0.7157 ( 3299 PWs) bands (ev): -31.9129 -31.9129 -31.8778 -31.8778 -13.3431 -13.3431 -13.2791 -13.2791 -12.9514 -12.9514 -12.8979 -12.8979 -12.8074 -12.8074 -12.7249 -12.7249 -8.0727 -8.0727 -3.3436 -3.3436 2.4955 2.4955 3.1535 3.1535 4.4603 4.4603 6.2872 6.2872 6.9420 6.9420 7.1526 7.1526 9.7482 9.7482 11.1080 11.1080 12.0075 12.0075 12.6007 12.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1830-0.4335 ( 3320 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3359 -13.3359 -13.3004 -13.3004 -12.9789 -12.9789 -12.8954 -12.8954 -12.8228 -12.8228 -12.7391 -12.7391 -8.0076 -8.0076 -3.3075 -3.3075 2.3647 2.3647 3.2588 3.2588 4.0688 4.0688 6.1990 6.1990 7.0036 7.0036 7.0673 7.0673 9.9988 9.9988 11.1522 11.1522 12.1461 12.1461 12.4218 12.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1830-0.1513 ( 3325 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3190 -13.3190 -13.3036 -13.3036 -13.0213 -13.0213 -12.8777 -12.8777 -12.8422 -12.8422 -12.7592 -12.7592 -7.9598 -7.9598 -3.2824 -3.2824 2.5769 2.5769 3.2482 3.2482 3.4759 3.4759 6.3394 6.3394 6.7174 6.7174 7.0923 7.0923 10.6886 10.6886 11.1836 11.1836 11.8059 11.8059 12.2392 12.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9330 0.0000 ( 3314 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3290 -13.3290 -13.2809 -13.2809 -13.0003 -13.0003 -12.8832 -12.8832 -12.8326 -12.8326 -12.7499 -12.7499 -8.0055 -8.0055 -3.3082 -3.3082 2.6123 2.6123 3.2772 3.2772 3.7102 3.7102 6.2724 6.2724 6.8002 6.8002 7.0262 7.0262 10.9033 10.9033 11.1499 11.1499 11.5967 11.5967 12.3100 12.3100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9330 0.2822 ( 3308 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3321 -13.3321 -13.2987 -13.2987 -12.9777 -12.9777 -12.8948 -12.8948 -12.8306 -12.8306 -12.7396 -12.7396 -8.0057 -8.0057 -3.3101 -3.3101 2.3749 2.3749 3.2933 3.2933 4.0759 4.0759 6.0819 6.0819 6.9780 6.9780 7.0418 7.0418 10.3178 10.3178 11.2903 11.2903 11.9248 11.9248 12.3678 12.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9330 0.5645 ( 3316 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3390 -13.3390 -13.3127 -13.3127 -12.9525 -12.9525 -12.9081 -12.9081 -12.8286 -12.8286 -12.7301 -12.7301 -8.0067 -8.0067 -3.3095 -3.3095 2.2027 2.2027 3.2813 3.2813 4.3843 4.3843 6.0224 6.0224 7.0365 7.0365 7.1443 7.1443 9.8397 9.8397 11.1701 11.1701 11.9976 11.9976 12.5669 12.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9330 0.8467 ( 3320 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3359 -13.3359 -13.3004 -13.3004 -12.9789 -12.9789 -12.8954 -12.8954 -12.8228 -12.8228 -12.7391 -12.7391 -8.0076 -8.0076 -3.3075 -3.3075 2.3647 2.3647 3.2588 3.2588 4.0688 4.0688 6.1990 6.1990 7.0036 7.0036 7.0673 7.0673 9.9988 9.9988 11.1522 11.1522 12.1461 12.1461 12.4218 12.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9330-1.1290 ( 3302 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3300 -13.3300 -13.2874 -13.2874 -13.0031 -13.0031 -12.8847 -12.8847 -12.8205 -12.8205 -12.7483 -12.7483 -8.0076 -8.0076 -3.3080 -3.3080 2.6097 2.6097 3.2583 3.2583 3.6936 3.6936 6.3438 6.3438 6.8377 6.8377 7.0617 7.0617 10.3947 10.3947 10.9103 10.9103 12.2458 12.2458 12.5327 12.5327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9330-0.8467 ( 3320 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3359 -13.3359 -13.3004 -13.3004 -12.9789 -12.9789 -12.8954 -12.8954 -12.8228 -12.8228 -12.7391 -12.7391 -8.0076 -8.0076 -3.3075 -3.3075 2.3647 2.3647 3.2588 3.2588 4.0688 4.0688 6.1990 6.1990 7.0036 7.0036 7.0673 7.0673 9.9988 9.9988 11.1522 11.1522 12.1461 12.1461 12.4218 12.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9330-0.5645 ( 3316 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3390 -13.3390 -13.3127 -13.3127 -12.9525 -12.9525 -12.9081 -12.9081 -12.8286 -12.8286 -12.7301 -12.7301 -8.0067 -8.0067 -3.3095 -3.3095 2.2027 2.2027 3.2813 3.2813 4.3843 4.3843 6.0224 6.0224 7.0365 7.0365 7.1443 7.1443 9.8397 9.8397 11.1701 11.1701 11.9976 11.9976 12.5669 12.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9330-0.2822 ( 3308 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3321 -13.3321 -13.2987 -13.2987 -12.9777 -12.9777 -12.8948 -12.8948 -12.8306 -12.8306 -12.7396 -12.7396 -8.0057 -8.0057 -3.3101 -3.3101 2.3749 2.3749 3.2933 3.2933 4.0759 4.0759 6.0819 6.0819 6.9780 6.9780 7.0418 7.0418 10.3178 10.3178 11.2903 11.2903 11.9248 11.9248 12.3678 12.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6830-0.1310 ( 3307 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3425 -13.3425 -13.2386 -13.2386 -12.9675 -12.9675 -12.8797 -12.8797 -12.8027 -12.8027 -12.7285 -12.7285 -8.1163 -8.1163 -3.3721 -3.3721 2.8375 2.8375 3.1755 3.1755 4.3064 4.3064 6.2323 6.2323 6.8216 6.8216 7.0672 7.0672 10.5559 10.5559 11.5166 11.5167 11.6071 11.6071 12.4120 12.4121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6830 0.1513 ( 3312 PWs) bands (ev): -31.9186 -31.9186 -31.8766 -31.8766 -13.3422 -13.3422 -13.2411 -13.2411 -12.9669 -12.9669 -12.8790 -12.8790 -12.8026 -12.8026 -12.7274 -12.7274 -8.1164 -8.1164 -3.3732 -3.3732 2.8344 2.8344 3.1805 3.1805 4.3082 4.3082 6.2239 6.2239 6.8391 6.8391 7.0614 7.0614 10.5272 10.5272 11.3108 11.3108 11.8236 11.8236 12.5025 12.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6830 0.4335 ( 3313 PWs) bands (ev): -31.9131 -31.9131 -31.8776 -31.8776 -13.3408 -13.3408 -13.2771 -13.2771 -12.9551 -12.9551 -12.8925 -12.8925 -12.8165 -12.8165 -12.7230 -12.7230 -8.0713 -8.0713 -3.3488 -3.3488 2.5082 2.5082 3.2178 3.2178 4.4689 4.4689 6.0811 6.0811 6.9335 6.9335 7.1237 7.1237 10.1396 10.1397 11.0530 11.0530 12.1306 12.1306 12.5885 12.5885 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6830 0.7157 ( 3320 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3345 -13.3345 -13.3011 -13.3011 -12.9779 -12.9779 -12.8941 -12.8941 -12.8270 -12.8270 -12.7380 -12.7380 -8.0072 -8.0072 -3.3090 -3.3090 2.3587 2.3587 3.2831 3.2831 4.0750 4.0750 6.1622 6.1622 6.9902 6.9902 7.0566 7.0566 10.1357 10.1357 11.0775 11.0775 12.1283 12.1283 12.5538 12.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6830-1.2600 ( 3319 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3200 -13.3200 -13.3045 -13.3045 -13.0216 -13.0216 -12.8785 -12.8785 -12.8397 -12.8397 -12.7582 -12.7582 -7.9604 -7.9604 -3.2823 -3.2823 2.5706 2.5706 3.2479 3.2479 3.4753 3.4753 6.3701 6.3701 6.7089 6.7089 7.1063 7.1063 10.5842 10.5842 11.0513 11.0513 12.0749 12.0749 12.2823 12.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6830-0.9777 ( 3325 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3190 -13.3190 -13.3036 -13.3036 -13.0213 -13.0213 -12.8777 -12.8777 -12.8422 -12.8422 -12.7592 -12.7592 -7.9598 -7.9598 -3.2824 -3.2824 2.5769 2.5769 3.2482 3.2482 3.4759 3.4759 6.3394 6.3394 6.7174 6.7174 7.0923 7.0923 10.6886 10.6886 11.1836 11.1836 11.8059 11.8059 12.2392 12.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6830-0.6955 ( 3308 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3321 -13.3321 -13.2987 -13.2987 -12.9777 -12.9777 -12.8948 -12.8948 -12.8306 -12.8306 -12.7396 -12.7396 -8.0057 -8.0057 -3.3101 -3.3101 2.3749 2.3749 3.2933 3.2933 4.0759 4.0759 6.0819 6.0819 6.9780 6.9780 7.0418 7.0418 10.3178 10.3178 11.2903 11.2903 11.9248 11.9248 12.3678 12.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6830-0.4132 ( 3319 PWs) bands (ev): -31.9131 -31.9131 -31.8776 -31.8776 -13.3404 -13.3404 -13.2727 -13.2727 -12.9561 -12.9561 -12.8934 -12.8934 -12.8189 -12.8189 -12.7246 -12.7246 -8.0703 -8.0703 -3.3487 -3.3487 2.5239 2.5239 3.2172 3.2172 4.4710 4.4710 6.0334 6.0334 6.9050 6.9050 7.1210 7.1210 10.2966 10.2966 11.2457 11.2457 11.9441 11.9441 12.2135 12.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6495-0.3930 ( 3313 PWs) bands (ev): -31.9131 -31.9131 -31.8777 -31.8777 -13.3406 -13.3406 -13.2702 -13.2702 -12.9559 -12.9559 -12.8956 -12.8956 -12.8178 -12.8178 -12.7262 -12.7262 -8.0700 -8.0700 -3.3470 -3.3470 2.5319 2.5319 3.1963 3.1963 4.4698 4.4698 6.0575 6.0575 6.8881 6.8881 7.1275 7.1275 10.2760 10.2760 11.4011 11.4011 11.8710 11.8710 12.0846 12.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6495-0.1107 ( 3297 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3421 -13.3421 -13.2393 -13.2393 -12.9671 -12.9671 -12.8812 -12.8812 -12.8000 -12.8000 -12.7296 -12.7296 -8.1162 -8.1162 -3.3711 -3.3711 2.8342 2.8342 3.1614 3.1614 4.3034 4.3034 6.2912 6.2912 6.8069 6.8069 7.0706 7.0706 10.4328 10.4328 11.4978 11.4978 11.7134 11.7134 12.4401 12.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6495 0.1715 ( 3308 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3413 -13.3413 -13.2454 -13.2454 -12.9659 -12.9659 -12.8794 -12.8794 -12.7996 -12.7996 -12.7271 -12.7271 -8.1165 -8.1165 -3.3738 -3.3738 2.8265 2.8265 3.1736 3.1736 4.3075 4.3075 6.2715 6.2715 6.8471 6.8471 7.0567 7.0567 10.4143 10.4143 11.1170 11.1170 12.0763 12.0763 12.5850 12.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6495 0.4538 ( 3310 PWs) bands (ev): -31.9131 -31.9131 -31.8777 -31.8777 -13.3417 -13.3417 -13.2809 -13.2809 -12.9534 -12.9534 -12.8934 -12.8934 -12.8121 -12.8121 -12.7225 -12.7225 -8.0724 -8.0724 -3.3474 -3.3474 2.4934 2.4934 3.1993 3.1993 4.4649 4.4649 6.1749 6.1749 6.9557 6.9557 7.1340 7.1340 9.9345 9.9345 10.9593 10.9593 12.2349 12.2349 12.9894 12.9898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6495-1.5219 ( 3321 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3366 -13.3366 -13.3026 -13.3026 -12.9783 -12.9783 -12.8941 -12.8941 -12.8232 -12.8232 -12.7371 -12.7371 -8.0084 -8.0084 -3.3077 -3.3077 2.3489 2.3489 3.2696 3.2696 4.0725 4.0725 6.2302 6.2302 6.9973 6.9973 7.0776 7.0776 9.9812 9.9812 10.9743 10.9743 12.2876 12.2876 12.6423 12.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6495-1.2397 ( 3320 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3204 -13.3204 -13.3049 -13.3049 -13.0218 -13.0218 -12.8788 -12.8788 -12.8386 -12.8386 -12.7578 -12.7578 -7.9607 -7.9607 -3.2822 -3.2822 2.5680 2.5680 3.2478 3.2478 3.4749 3.4749 6.3824 6.3824 6.7059 6.7059 7.1126 7.1126 10.5452 10.5452 10.9991 10.9991 12.2420 12.2420 12.2978 12.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6495-0.9574 ( 3322 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3181 -13.3181 -13.3025 -13.3025 -13.0210 -13.0210 -12.8769 -12.8769 -12.8448 -12.8448 -12.7602 -12.7602 -7.9592 -7.9592 -3.2825 -3.2825 2.5831 2.5831 3.2488 3.2488 3.4764 3.4764 6.3073 6.3073 6.7273 6.7273 7.0794 7.0794 10.8228 10.8228 11.2736 11.2736 11.6897 11.6897 12.1133 12.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6495-0.6752 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8803 -31.8803 -13.3309 -13.3309 -13.2966 -13.2966 -12.9779 -12.9779 -12.8957 -12.8957 -12.8318 -12.8318 -12.7412 -12.7412 -8.0047 -8.0047 -3.3105 -3.3105 2.3881 2.3881 3.2938 3.2938 4.0745 4.0745 6.0364 6.0364 6.9693 6.9693 7.0388 7.0388 10.4248 10.4248 11.5157 11.5157 11.7672 11.7672 12.2605 12.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3995-0.5240 ( 3297 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3421 -13.3421 -13.2393 -13.2393 -12.9671 -12.9671 -12.8812 -12.8812 -12.8000 -12.8000 -12.7296 -12.7296 -8.1162 -8.1162 -3.3711 -3.3711 2.8342 2.8342 3.1614 3.1614 4.3034 4.3034 6.2912 6.2912 6.8069 6.8069 7.0706 7.0706 10.4328 10.4328 11.4978 11.4978 11.7134 11.7134 12.4401 12.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3995-0.2417 ( 3314 PWs) bands (ev): -31.9300 -31.9300 -31.8759 -31.8759 -13.3522 -13.3522 -13.1929 -13.1929 -12.9519 -12.9519 -12.8554 -12.8554 -12.7734 -12.7734 -12.7169 -12.7169 -8.2234 -8.2234 -3.4354 -3.4354 2.8657 2.8657 3.4333 3.4333 4.6737 4.6737 6.4758 6.4758 6.6762 6.6762 7.1352 7.1352 10.3859 10.3859 11.2693 11.2693 11.9276 11.9276 12.3374 12.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3995 0.0405 ( 3297 PWs) bands (ev): -31.9343 -31.9343 -31.8759 -31.8759 -13.3540 -13.3540 -13.1746 -13.1746 -12.9490 -12.9490 -12.8416 -12.8416 -12.7578 -12.7578 -12.7169 -12.7169 -8.2654 -8.2654 -3.4680 -3.4680 2.8470 2.8470 3.7368 3.7368 4.6732 4.6732 6.4005 6.4005 6.7433 6.7433 7.0836 7.0836 10.6301 10.6301 11.4859 11.4859 11.7187 11.7187 12.3879 12.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3995 0.3228 ( 3298 PWs) bands (ev): -31.9299 -31.9299 -31.8760 -31.8760 -13.3479 -13.3479 -13.2027 -13.2027 -12.9482 -12.9482 -12.8549 -12.8549 -12.7746 -12.7746 -12.7139 -12.7139 -8.2215 -8.2215 -3.4433 -3.4433 2.9101 2.9101 3.4227 3.4227 4.6853 4.6853 6.3182 6.3182 6.7593 6.7593 7.0933 7.0933 10.4932 10.4932 11.1361 11.1361 12.3108 12.3655 12.3658 12.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3995-1.6529 ( 3303 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3403 -13.3403 -13.2490 -13.2490 -12.9648 -12.9648 -12.8809 -12.8809 -12.7956 -12.7956 -12.7277 -12.7277 -8.1165 -8.1165 -3.3734 -3.3734 2.8184 2.8184 3.1592 3.1592 4.3049 4.3049 6.3558 6.3558 6.8318 6.8318 7.0561 7.0561 10.2919 10.2919 11.0165 11.0165 12.1466 12.1466 12.5502 12.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3995-1.3707 ( 3303 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3299 -13.3299 -13.2865 -13.2865 -13.0027 -13.0027 -12.8845 -12.8845 -12.8222 -12.8222 -12.7485 -12.7485 -8.0073 -8.0073 -3.3080 -3.3080 2.6100 2.6100 3.2613 3.2613 3.6958 3.6958 6.3327 6.3327 6.8339 6.8339 7.0550 7.0550 10.4456 10.4456 10.9512 10.9512 12.1741 12.1741 12.5460 12.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3995-1.0884 ( 3325 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3190 -13.3190 -13.3036 -13.3036 -13.0213 -13.0213 -12.8777 -12.8777 -12.8422 -12.8422 -12.7592 -12.7592 -7.9598 -7.9598 -3.2824 -3.2824 2.5769 2.5769 3.2482 3.2482 3.4759 3.4759 6.3394 6.3394 6.7174 6.7174 7.0923 7.0923 10.6886 10.6886 11.1836 11.1836 11.8059 11.8059 12.2392 12.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3995-0.8062 ( 3321 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3292 -13.3292 -13.2819 -13.2819 -13.0008 -13.0008 -12.8835 -12.8835 -12.8307 -12.8307 -12.7497 -12.7497 -8.0058 -8.0058 -3.3082 -3.3082 2.6118 2.6118 3.2747 3.2747 3.7075 3.7075 6.2822 6.2822 6.8074 6.8074 7.0299 7.0299 10.7833 10.7833 11.1232 11.1232 11.7539 11.7539 12.2886 12.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1495-0.6549 ( 3308 PWs) bands (ev): -31.9185 -31.9185 -31.8767 -31.8767 -13.3413 -13.3413 -13.2454 -13.2454 -12.9659 -12.9659 -12.8794 -12.8794 -12.7996 -12.7996 -12.7271 -12.7271 -8.1165 -8.1165 -3.3738 -3.3738 2.8265 2.8265 3.1736 3.1736 4.3075 4.3075 6.2715 6.2715 6.8471 6.8471 7.0567 7.0567 10.4143 10.4143 11.1170 11.1170 12.0763 12.0763 12.5850 12.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1495-0.3727 ( 3297 PWs) bands (ev): -31.9343 -31.9343 -31.8759 -31.8759 -13.3540 -13.3540 -13.1746 -13.1746 -12.9490 -12.9490 -12.8416 -12.8416 -12.7578 -12.7578 -12.7169 -12.7169 -8.2654 -8.2654 -3.4680 -3.4680 2.8470 2.8470 3.7368 3.7368 4.6732 4.6732 6.4005 6.4005 6.7433 6.7433 7.0836 7.0836 10.6301 10.6301 11.4859 11.4859 11.7187 11.7187 12.3879 12.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1495-0.0905 ( 3293 PWs) bands (ev): -31.9443 -31.9443 -31.8766 -31.8766 -13.3635 -13.3635 -13.1302 -13.1302 -12.9364 -12.9364 -12.8024 -12.8024 -12.7372 -12.7372 -12.7055 -12.7055 -8.3648 -8.3648 -3.5435 -3.5435 2.7455 2.7455 4.4014 4.4014 4.9380 4.9380 6.2210 6.2210 6.9157 6.9157 7.1008 7.1008 10.9370 10.9370 11.0806 11.0806 12.0200 12.0200 12.1497 12.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1495 0.1918 ( 3292 PWs) bands (ev): -31.9442 -31.9442 -31.8767 -31.8767 -13.3600 -13.3600 -13.1338 -13.1338 -12.9349 -12.9349 -12.8033 -12.8033 -12.7401 -12.7401 -12.7040 -12.7040 -8.3622 -8.3622 -3.5488 -3.5488 2.7753 2.7753 4.3978 4.3978 4.9530 4.9530 6.1398 6.1398 6.9244 6.9244 7.0527 7.0527 11.1313 11.1313 11.2665 11.2665 11.9038 11.9038 12.1475 12.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1495-1.7839 ( 3307 PWs) bands (ev): -31.9342 -31.9342 -31.8761 -31.8761 -13.3483 -13.3483 -13.1805 -13.1805 -12.9456 -12.9456 -12.8459 -12.8459 -12.7563 -12.7563 -12.7185 -12.7185 -8.2621 -8.2621 -3.4725 -3.4725 2.8642 2.8642 3.7245 3.7245 4.6766 4.6766 6.3736 6.3736 6.7437 6.7437 7.0707 7.0707 10.6325 10.6325 11.5071 11.5071 11.7654 11.7654 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1495-1.5017 ( 3307 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3403 -13.3403 -13.2472 -13.2472 -12.9649 -12.9649 -12.8832 -12.8832 -12.7931 -12.7931 -12.7299 -12.7299 -8.1163 -8.1163 -3.3712 -3.3712 2.8182 2.8182 3.1406 3.1406 4.3003 4.3003 6.4392 6.4392 6.7852 6.7852 7.0654 7.0654 10.1711 10.1711 11.2213 11.2213 12.0685 12.0685 12.1948 12.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1495-1.2194 ( 3320 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3359 -13.3359 -13.3004 -13.3004 -12.9789 -12.9789 -12.8954 -12.8954 -12.8228 -12.8228 -12.7391 -12.7391 -8.0076 -8.0076 -3.3075 -3.3075 2.3647 2.3647 3.2588 3.2588 4.0688 4.0688 6.1990 6.1990 7.0036 7.0036 7.0673 7.0673 9.9988 9.9988 11.1522 11.1522 12.1461 12.1461 12.4218 12.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1495-0.9372 ( 3320 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3345 -13.3345 -13.3011 -13.3011 -12.9779 -12.9779 -12.8941 -12.8941 -12.8270 -12.8270 -12.7380 -12.7380 -8.0072 -8.0072 -3.3090 -3.3090 2.3587 2.3587 3.2831 3.2831 4.0750 4.0750 6.1622 6.1622 6.9902 6.9902 7.0566 7.0566 10.1357 10.1357 11.0775 11.0775 12.1283 12.1283 12.5538 12.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.7859 ( 3310 PWs) bands (ev): -31.9131 -31.9131 -31.8777 -31.8777 -13.3417 -13.3417 -13.2809 -13.2809 -12.9534 -12.9534 -12.8934 -12.8934 -12.8121 -12.8121 -12.7225 -12.7225 -8.0724 -8.0724 -3.3474 -3.3474 2.4934 2.4934 3.1993 3.1993 4.4649 4.4649 6.1749 6.1749 6.9557 6.9557 7.1340 7.1340 9.9345 9.9345 10.9593 10.9593 12.2349 12.2349 12.9891 12.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.5037 ( 3298 PWs) bands (ev): -31.9299 -31.9299 -31.8760 -31.8760 -13.3479 -13.3479 -13.2027 -13.2027 -12.9482 -12.9482 -12.8549 -12.8549 -12.7746 -12.7746 -12.7139 -12.7139 -8.2215 -8.2215 -3.4433 -3.4433 2.9101 2.9101 3.4227 3.4227 4.6853 4.6853 6.3182 6.3182 6.7593 6.7593 7.0933 7.0933 10.4932 10.4932 11.1361 11.1361 12.3108 12.3652 12.3658 12.7658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-0.2215 ( 3292 PWs) bands (ev): -31.9442 -31.9442 -31.8767 -31.8767 -13.3600 -13.3600 -13.1338 -13.1338 -12.9349 -12.9349 -12.8033 -12.8033 -12.7401 -12.7401 -12.7040 -12.7040 -8.3622 -8.3622 -3.5488 -3.5488 2.7753 2.7753 4.3978 4.3978 4.9530 4.9530 6.1398 6.1398 6.9244 6.9244 7.0527 7.0527 11.1313 11.1313 11.2665 11.2665 11.9038 11.9038 12.1475 12.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005 0.0608 ( 3287 PWs) bands (ev): -31.9497 -31.9497 -31.8774 -31.8774 -13.3636 -13.3636 -13.1102 -13.1102 -12.9277 -12.9277 -12.7619 -12.7619 -12.7554 -12.7554 -12.6878 -12.6878 -8.4161 -8.4161 -3.6005 -3.6005 2.7504 2.7504 4.8307 4.8307 5.1779 5.1779 5.9253 5.9253 7.0329 7.0329 7.0449 7.0449 10.9391 10.9391 11.5880 11.5880 11.8605 11.8605 11.8632 11.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-1.9149 ( 3294 PWs) bands (ev): -31.9441 -31.9441 -31.8768 -31.8768 -13.3549 -13.3549 -13.1370 -13.1370 -12.9331 -12.9331 -12.8067 -12.8067 -12.7406 -12.7406 -12.7052 -12.7052 -8.3588 -8.3588 -3.5533 -3.5533 2.7973 2.7973 4.3956 4.3956 4.9476 4.9476 6.0822 6.0822 6.9176 6.9176 7.0680 7.0680 10.9767 10.9767 11.5343 11.5343 12.0152 12.0152 12.1679 12.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-1.6327 ( 3306 PWs) bands (ev): -31.9297 -31.9297 -31.8761 -31.8761 -13.3448 -13.3448 -13.2040 -13.2040 -12.9453 -12.9453 -12.8612 -12.8612 -12.7700 -12.7700 -12.7179 -12.7179 -8.2198 -8.2198 -3.4417 -3.4417 2.8871 2.8871 3.4108 3.4108 4.6786 4.6786 6.4996 6.4996 6.6482 6.6482 7.1189 7.1189 10.2622 10.2622 11.3587 11.3587 12.0758 12.0758 12.2217 12.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-1.3504 ( 3299 PWs) bands (ev): -31.9129 -31.9129 -31.8778 -31.8778 -13.3431 -13.3431 -13.2791 -13.2791 -12.9514 -12.9514 -12.8979 -12.8979 -12.8074 -12.8074 -12.7249 -12.7249 -8.0727 -8.0727 -3.3436 -3.3436 2.4955 2.4955 3.1535 3.1535 4.4603 4.4603 6.2872 6.2872 6.9420 6.9420 7.1526 7.1526 9.7482 9.7482 11.1080 11.1080 12.0075 12.0075 12.6006 12.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1005-1.0682 ( 3321 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3435 -13.3435 -13.3136 -13.3136 -12.9524 -12.9524 -12.9075 -12.9075 -12.8243 -12.8243 -12.7284 -12.7284 -8.0087 -8.0087 -3.3072 -3.3072 2.1812 2.1812 3.2664 3.2664 4.3793 4.3793 6.1302 6.1302 7.0800 7.0800 7.1563 7.1563 9.6394 9.6394 11.0288 11.0288 12.0235 12.0236 12.9543 12.9543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6495 0.1310 ( 3321 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3366 -13.3366 -13.3026 -13.3026 -12.9783 -12.9783 -12.8941 -12.8941 -12.8232 -12.8232 -12.7371 -12.7371 -8.0084 -8.0084 -3.3077 -3.3077 2.3489 2.3489 3.2696 3.2696 4.0725 4.0725 6.2302 6.2302 6.9973 6.9973 7.0776 7.0776 9.9812 9.9812 10.9743 10.9743 12.2876 12.2876 12.6423 12.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6495 0.4132 ( 3303 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3403 -13.3403 -13.2490 -13.2490 -12.9648 -12.9648 -12.8809 -12.8809 -12.7956 -12.7956 -12.7277 -12.7277 -8.1165 -8.1165 -3.3734 -3.3734 2.8184 2.8184 3.1592 3.1592 4.3049 4.3049 6.3558 6.3558 6.8318 6.8318 7.0561 7.0561 10.2919 10.2919 11.0165 11.0165 12.1466 12.1466 12.5502 12.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6495 0.6955 ( 3307 PWs) bands (ev): -31.9342 -31.9342 -31.8761 -31.8761 -13.3483 -13.3483 -13.1805 -13.1805 -12.9456 -12.9456 -12.8459 -12.8459 -12.7563 -12.7563 -12.7185 -12.7185 -8.2621 -8.2621 -3.4725 -3.4725 2.8642 2.8642 3.7245 3.7245 4.6766 4.6766 6.3736 6.3736 6.7437 6.7437 7.0707 7.0707 10.6325 10.6325 11.5071 11.5071 11.7654 11.7654 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6495 0.9777 ( 3294 PWs) bands (ev): -31.9441 -31.9441 -31.8768 -31.8768 -13.3549 -13.3549 -13.1370 -13.1370 -12.9331 -12.9331 -12.8067 -12.8067 -12.7406 -12.7406 -12.7052 -12.7052 -8.3588 -8.3588 -3.5533 -3.5533 2.7973 2.7973 4.3956 4.3956 4.9476 4.9476 6.0822 6.0822 6.9176 6.9176 7.0680 7.0680 10.9767 10.9767 11.5343 11.5343 12.0152 12.0152 12.1679 12.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6495-0.9980 ( 3293 PWs) bands (ev): -31.9441 -31.9441 -31.8768 -31.8768 -13.3533 -13.3533 -13.1385 -13.1385 -12.9325 -12.9325 -12.8072 -12.8072 -12.7416 -12.7416 -12.7046 -12.7046 -8.3577 -8.3577 -3.5554 -3.5554 2.8101 2.8101 4.3940 4.3940 4.9539 4.9539 6.0503 6.0503 6.9204 6.9204 7.0481 7.0481 11.0414 11.0414 11.7083 11.7083 11.9668 11.9668 12.1332 12.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6495-0.7157 ( 3304 PWs) bands (ev): -31.9341 -31.9341 -31.8762 -31.8762 -13.3458 -13.3458 -13.1830 -13.1830 -12.9442 -12.9442 -12.8477 -12.8477 -12.7557 -12.7557 -12.7191 -12.7191 -8.2608 -8.2608 -3.4744 -3.4744 2.8715 2.8715 3.7191 3.7191 4.6779 4.6779 6.3670 6.3670 6.7382 6.7382 7.0656 7.0656 10.6518 10.6518 11.4685 11.4685 11.8251 11.8251 12.1895 12.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6495-0.4335 ( 3301 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3399 -13.3399 -13.2498 -13.2498 -12.9644 -12.9644 -12.8825 -12.8825 -12.7929 -12.7929 -12.7288 -12.7288 -8.1164 -8.1164 -3.3723 -3.3723 2.8149 2.8149 3.1457 3.1457 4.3020 4.3020 6.4313 6.4313 6.7998 6.7998 7.0598 7.0598 10.1933 10.1933 11.0627 11.0627 12.1137 12.1138 12.3282 12.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6495-0.1513 ( 3318 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3372 -13.3372 -13.3022 -13.3022 -12.9787 -12.9787 -12.8946 -12.8946 -12.8214 -12.8214 -12.7376 -12.7376 -8.0085 -8.0085 -3.3071 -3.3071 2.3513 2.3513 3.2598 3.2598 4.0699 4.0699 6.2454 6.2454 7.0022 7.0022 7.0833 7.0833 9.9253 9.9253 11.0077 11.0077 12.2931 12.2931 12.5147 12.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3995 0.0000 ( 3320 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3204 -13.3204 -13.3049 -13.3049 -13.0218 -13.0218 -12.8788 -12.8788 -12.8386 -12.8386 -12.7578 -12.7578 -7.9607 -7.9607 -3.2822 -3.2822 2.5680 2.5680 3.2478 3.2478 3.4749 3.4749 6.3824 6.3824 6.7059 6.7059 7.1126 7.1126 10.5452 10.5452 10.9991 10.9991 12.2420 12.2420 12.2978 12.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3995 0.2822 ( 3303 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3299 -13.3299 -13.2865 -13.2865 -13.0027 -13.0027 -12.8845 -12.8845 -12.8222 -12.8222 -12.7485 -12.7485 -8.0073 -8.0073 -3.3080 -3.3080 2.6100 2.6100 3.2613 3.2613 3.6958 3.6958 6.3327 6.3327 6.8339 6.8339 7.0550 7.0550 10.4456 10.4456 10.9512 10.9512 12.1741 12.1741 12.5460 12.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3995 0.5645 ( 3307 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3403 -13.3403 -13.2472 -13.2472 -12.9649 -12.9649 -12.8832 -12.8832 -12.7931 -12.7931 -12.7299 -12.7299 -8.1163 -8.1163 -3.3712 -3.3712 2.8182 2.8182 3.1406 3.1406 4.3003 4.3003 6.4392 6.4392 6.7852 6.7852 7.0654 7.0654 10.1711 10.1711 11.2213 11.2213 12.0685 12.0685 12.1948 12.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3995 0.8467 ( 3306 PWs) bands (ev): -31.9297 -31.9297 -31.8761 -31.8761 -13.3448 -13.3448 -13.2040 -13.2040 -12.9453 -12.9453 -12.8612 -12.8612 -12.7700 -12.7700 -12.7179 -12.7179 -8.2198 -8.2198 -3.4417 -3.4417 2.8871 2.8871 3.4108 3.4108 4.6786 4.6786 6.4996 6.4996 6.6482 6.6482 7.1189 7.1189 10.2622 10.2622 11.3587 11.3587 12.0758 12.0758 12.2217 12.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3995-1.1290 ( 3304 PWs) bands (ev): -31.9341 -31.9341 -31.8762 -31.8762 -13.3458 -13.3458 -13.1830 -13.1830 -12.9442 -12.9442 -12.8477 -12.8477 -12.7557 -12.7557 -12.7191 -12.7191 -8.2608 -8.2608 -3.4744 -3.4744 2.8715 2.8715 3.7191 3.7191 4.6779 4.6779 6.3670 6.3670 6.7382 6.7382 7.0656 7.0656 10.6518 10.6518 11.4685 11.4685 11.8251 11.8251 12.1895 12.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3995-0.8467 ( 3306 PWs) bands (ev): -31.9297 -31.9297 -31.8761 -31.8761 -13.3448 -13.3448 -13.2040 -13.2040 -12.9453 -12.9453 -12.8612 -12.8612 -12.7700 -12.7700 -12.7179 -12.7179 -8.2198 -8.2198 -3.4417 -3.4417 2.8871 2.8871 3.4108 3.4108 4.6786 4.6786 6.4996 6.4996 6.6482 6.6482 7.1189 7.1189 10.2622 10.2622 11.3587 11.3587 12.0758 12.0759 12.2217 12.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3995-0.5645 ( 3307 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3403 -13.3403 -13.2472 -13.2472 -12.9649 -12.9649 -12.8832 -12.8832 -12.7931 -12.7931 -12.7299 -12.7299 -8.1163 -8.1163 -3.3712 -3.3712 2.8182 2.8182 3.1406 3.1406 4.3003 4.3003 6.4392 6.4392 6.7852 6.7852 7.0654 7.0654 10.1711 10.1711 11.2213 11.2213 12.0685 12.0685 12.1948 12.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3995-0.2822 ( 3303 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3299 -13.3299 -13.2865 -13.2865 -13.0027 -13.0027 -12.8845 -12.8845 -12.8222 -12.8222 -12.7485 -12.7485 -8.0073 -8.0073 -3.3080 -3.3080 2.6100 2.6100 3.2613 3.2613 3.6958 3.6958 6.3327 6.3327 6.8339 6.8339 7.0550 7.0550 10.4456 10.4456 10.9512 10.9512 12.1741 12.1741 12.5460 12.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1495-0.1310 ( 3322 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3181 -13.3181 -13.3025 -13.3025 -13.0210 -13.0210 -12.8769 -12.8769 -12.8448 -12.8448 -12.7602 -12.7602 -7.9592 -7.9592 -3.2825 -3.2825 2.5831 2.5831 3.2488 3.2488 3.4764 3.4764 6.3073 6.3073 6.7273 6.7273 7.0794 7.0794 10.8228 10.8228 11.2736 11.2736 11.6897 11.6897 12.1133 12.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1495 0.1513 ( 3325 PWs) bands (ev): -31.8949 -31.8949 -31.8851 -31.8851 -13.3190 -13.3190 -13.3036 -13.3036 -13.0213 -13.0213 -12.8777 -12.8777 -12.8422 -12.8422 -12.7592 -12.7592 -7.9598 -7.9598 -3.2824 -3.2824 2.5769 2.5769 3.2482 3.2482 3.4759 3.4759 6.3394 6.3394 6.7174 6.7174 7.0923 7.0923 10.6886 10.6886 11.1836 11.1836 11.8059 11.8059 12.2392 12.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1495 0.4335 ( 3320 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3359 -13.3359 -13.3004 -13.3004 -12.9789 -12.9789 -12.8954 -12.8954 -12.8228 -12.8228 -12.7391 -12.7391 -8.0076 -8.0076 -3.3075 -3.3075 2.3647 2.3647 3.2588 3.2588 4.0688 4.0688 6.1990 6.1990 7.0036 7.0036 7.0673 7.0673 9.9988 9.9988 11.1522 11.1522 12.1461 12.1461 12.4218 12.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1495 0.7157 ( 3299 PWs) bands (ev): -31.9129 -31.9129 -31.8778 -31.8778 -13.3431 -13.3431 -13.2791 -13.2791 -12.9514 -12.9514 -12.8979 -12.8979 -12.8074 -12.8074 -12.7249 -12.7249 -8.0727 -8.0727 -3.3436 -3.3436 2.4955 2.4955 3.1535 3.1535 4.4603 4.4603 6.2872 6.2872 6.9420 6.9420 7.1526 7.1526 9.7482 9.7482 11.1080 11.1080 12.0075 12.0075 12.6007 12.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1495-1.2600 ( 3301 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3399 -13.3399 -13.2498 -13.2498 -12.9644 -12.9644 -12.8825 -12.8825 -12.7929 -12.7929 -12.7288 -12.7288 -8.1164 -8.1164 -3.3723 -3.3723 2.8149 2.8149 3.1457 3.1457 4.3020 4.3020 6.4313 6.4313 6.7998 6.7998 7.0598 7.0598 10.1933 10.1933 11.0627 11.0627 12.1137 12.1137 12.3282 12.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1495-0.9777 ( 3307 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3403 -13.3403 -13.2472 -13.2472 -12.9649 -12.9649 -12.8832 -12.8832 -12.7931 -12.7931 -12.7299 -12.7299 -8.1163 -8.1163 -3.3712 -3.3712 2.8182 2.8182 3.1406 3.1406 4.3003 4.3003 6.4392 6.4392 6.7852 6.7852 7.0654 7.0654 10.1711 10.1711 11.2213 11.2213 12.0685 12.0685 12.1948 12.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1495-0.6955 ( 3302 PWs) bands (ev): -31.9129 -31.9129 -31.8778 -31.8778 -13.3426 -13.3426 -13.2748 -13.2748 -12.9524 -12.9524 -12.8988 -12.8988 -12.8098 -12.8098 -12.7265 -12.7265 -8.0717 -8.0717 -3.3435 -3.3435 2.5122 2.5122 3.1507 3.1507 4.4623 4.4623 6.2355 6.2355 6.9157 6.9157 7.1499 7.1499 9.8598 9.8598 11.2434 11.2434 11.9675 11.9675 12.5752 12.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1495-0.4132 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3335 -13.3335 -13.2980 -13.2980 -12.9788 -12.9788 -12.8960 -12.8960 -12.8263 -12.8263 -12.7408 -12.7408 -8.0061 -8.0061 -3.3086 -3.3086 2.3812 2.3812 3.2683 3.2683 4.0695 4.0695 6.1189 6.1189 6.9929 6.9929 7.0490 7.0490 10.1744 10.1744 11.3381 11.3381 12.0058 12.0059 12.3494 12.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8995-0.2620 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8803 -31.8803 -13.3309 -13.3309 -13.2966 -13.2966 -12.9779 -12.9779 -12.8957 -12.8957 -12.8318 -12.8318 -12.7412 -12.7412 -8.0047 -8.0047 -3.3105 -3.3105 2.3881 2.3881 3.2938 3.2938 4.0745 4.0745 6.0364 6.0364 6.9693 6.9693 7.0388 7.0388 10.4248 10.4248 11.5157 11.5157 11.7672 11.7672 12.2605 12.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8995 0.0203 ( 3321 PWs) bands (ev): -31.9043 -31.9043 -31.8802 -31.8802 -13.3292 -13.3292 -13.2819 -13.2819 -13.0008 -13.0008 -12.8835 -12.8835 -12.8307 -12.8307 -12.7497 -12.7497 -8.0058 -8.0058 -3.3082 -3.3082 2.6118 2.6118 3.2747 3.2747 3.7075 3.7075 6.2822 6.2822 6.8074 6.8074 7.0299 7.0299 10.7833 10.7833 11.1232 11.1232 11.7539 11.7539 12.2886 12.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8995 0.3025 ( 3320 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3345 -13.3345 -13.3011 -13.3011 -12.9779 -12.9779 -12.8941 -12.8941 -12.8270 -12.8270 -12.7380 -12.7380 -8.0072 -8.0072 -3.3090 -3.3090 2.3587 2.3587 3.2831 3.2831 4.0750 4.0750 6.1622 6.1622 6.9902 6.9902 7.0566 7.0566 10.1357 10.1357 11.0775 11.0775 12.1283 12.1283 12.5538 12.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8995 0.5847 ( 3321 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3435 -13.3435 -13.3136 -13.3136 -12.9524 -12.9524 -12.9075 -12.9075 -12.8243 -12.8243 -12.7284 -12.7284 -8.0087 -8.0087 -3.3072 -3.3072 2.1812 2.1812 3.2664 3.2664 4.3793 4.3793 6.1302 6.1302 7.0800 7.0800 7.1563 7.1563 9.6394 9.6394 11.0288 11.0288 12.0235 12.0236 12.9543 12.9544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8995-1.3909 ( 3318 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3372 -13.3372 -13.3022 -13.3022 -12.9787 -12.9787 -12.8946 -12.8946 -12.8214 -12.8214 -12.7376 -12.7376 -8.0085 -8.0085 -3.3071 -3.3071 2.3513 2.3513 3.2598 3.2598 4.0699 4.0699 6.2454 6.2454 7.0022 7.0022 7.0833 7.0833 9.9253 9.9253 11.0077 11.0077 12.2931 12.2931 12.5147 12.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8995-1.1087 ( 3303 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3299 -13.3299 -13.2865 -13.2865 -13.0027 -13.0027 -12.8845 -12.8845 -12.8222 -12.8222 -12.7485 -12.7485 -8.0073 -8.0073 -3.3080 -3.3080 2.6100 2.6100 3.2613 3.2613 3.6958 3.6958 6.3327 6.3327 6.8339 6.8339 7.0550 7.0550 10.4456 10.4456 10.9512 10.9512 12.1741 12.1741 12.5460 12.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8995-0.8265 ( 3308 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3335 -13.3335 -13.2980 -13.2980 -12.9788 -12.9788 -12.8960 -12.8960 -12.8263 -12.8263 -12.7408 -12.7408 -8.0061 -8.0061 -3.3086 -3.3086 2.3812 2.3812 3.2683 3.2683 4.0695 4.0695 6.1189 6.1189 6.9929 6.9929 7.0490 7.0490 10.1744 10.1744 11.3381 11.3381 12.0058 12.0059 12.3494 12.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8995-0.5442 ( 3306 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3340 -13.3340 -13.3120 -13.3120 -12.9528 -12.9528 -12.9085 -12.9085 -12.8330 -12.8330 -12.7317 -12.7317 -8.0048 -8.0048 -3.3118 -3.3118 2.2241 2.2241 3.2981 3.2981 4.3895 4.3895 5.9148 5.9148 6.9978 6.9978 7.1326 7.1326 10.0783 10.0783 11.2920 11.2920 11.9701 11.9701 12.2268 12.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8660 0.5240 ( 3294 PWs) bands (ev): -31.9040 -31.9040 -31.8805 -31.8805 -13.3319 -13.3319 -13.3118 -13.3118 -12.9529 -12.9529 -12.9086 -12.9086 -12.8348 -12.8348 -12.7324 -12.7324 -8.0040 -8.0040 -3.3127 -3.3127 2.2329 2.2329 3.3057 3.3057 4.3918 4.3918 5.8702 5.8702 6.9829 6.9829 7.1278 7.1278 10.1995 10.1995 11.3177 11.3177 11.9400 11.9400 12.1262 12.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8660 0.8062 ( 3313 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3315 -13.3315 -13.2964 -13.2964 -12.9784 -12.9784 -12.8962 -12.8962 -12.8300 -12.8300 -12.7417 -12.7417 -8.0049 -8.0049 -3.3099 -3.3099 2.3908 2.3908 3.2832 3.2832 4.0718 4.0718 6.0517 6.0517 6.9754 6.9754 7.0413 7.0413 10.3613 10.3613 11.4925 11.4925 11.8576 11.8576 12.3128 12.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8660 1.0884 ( 3314 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3295 -13.3295 -13.2842 -13.2842 -13.0018 -13.0018 -12.8840 -12.8840 -12.8263 -12.8263 -12.7492 -12.7492 -8.0065 -8.0065 -3.3081 -3.3081 2.6108 2.6108 3.2682 3.2682 3.7015 3.7015 6.3069 6.3069 6.8223 6.8223 7.0410 7.0410 10.5881 10.5881 11.0441 11.0441 12.0157 12.0157 12.3509 12.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8660 1.3707 ( 3321 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3366 -13.3366 -13.3026 -13.3026 -12.9783 -12.9783 -12.8941 -12.8941 -12.8232 -12.8232 -12.7371 -12.7371 -8.0084 -8.0084 -3.3077 -3.3077 2.3489 2.3489 3.2696 3.2696 4.0725 4.0725 6.2302 6.2302 6.9973 6.9973 7.0776 7.0776 9.9812 9.9812 10.9743 10.9743 12.2876 12.2876 12.6423 12.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8660-0.6050 ( 3312 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3453 -13.3453 -13.3140 -13.3140 -12.9523 -12.9523 -12.9072 -12.9072 -12.8225 -12.8225 -12.7278 -12.7278 -8.0095 -8.0095 -3.3063 -3.3063 2.1724 2.1724 3.2607 3.2607 4.3772 4.3772 6.1749 6.1749 7.0998 7.0998 7.1613 7.1613 9.5624 9.5624 10.9699 10.9699 12.0371 12.0371 13.0813 13.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1160 0.3930 ( 3313 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3315 -13.3315 -13.2964 -13.2964 -12.9784 -12.9784 -12.8962 -12.8962 -12.8300 -12.8300 -12.7417 -12.7417 -8.0049 -8.0049 -3.3099 -3.3099 2.3908 2.3908 3.2832 3.2832 4.0718 4.0718 6.0517 6.0517 6.9754 6.9754 7.0413 7.0413 10.3613 10.3613 11.4925 11.4925 11.8576 11.8576 12.3128 12.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1160 0.6752 ( 3313 PWs) bands (ev): -31.9130 -31.9130 -31.8778 -31.8778 -13.3415 -13.3415 -13.2711 -13.2711 -12.9543 -12.9543 -12.8978 -12.8978 -12.8141 -12.8141 -12.7270 -12.7270 -8.0705 -8.0705 -3.3449 -3.3449 2.5274 2.5274 3.1681 3.1681 4.4662 4.4662 6.1402 6.1402 6.8930 6.8930 7.1394 7.1394 10.0769 10.0769 11.3606 11.3606 11.9281 11.9281 12.3318 12.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1160 0.9574 ( 3305 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3413 -13.3413 -13.2429 -13.2429 -12.9661 -12.9661 -12.8826 -12.8826 -12.7960 -12.7960 -12.7302 -12.7302 -8.1162 -8.1162 -3.3707 -3.3707 2.8262 2.8262 3.1469 3.1469 4.3009 4.3009 6.3749 6.3749 6.7946 6.7946 7.0698 7.0698 10.2625 10.2625 11.3908 11.3908 11.9077 11.9077 12.3001 12.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1160 1.2397 ( 3303 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3403 -13.3403 -13.2490 -13.2490 -12.9648 -12.9648 -12.8809 -12.8809 -12.7956 -12.7956 -12.7277 -12.7277 -8.1165 -8.1165 -3.3734 -3.3734 2.8184 2.8184 3.1592 3.1592 4.3049 4.3049 6.3558 6.3558 6.8318 6.8318 7.0561 7.0561 10.2919 10.2919 11.0165 11.0165 12.1466 12.1466 12.5502 12.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1160-0.7360 ( 3306 PWs) bands (ev): -31.9130 -31.9130 -31.8778 -31.8778 -13.3427 -13.3427 -13.2817 -13.2817 -12.9520 -12.9520 -12.8956 -12.8956 -12.8084 -12.8084 -12.7232 -12.7232 -8.0730 -8.0730 -3.3453 -3.3453 2.4879 2.4879 3.1733 3.1733 4.4613 4.4613 6.2615 6.2615 6.9583 6.9583 7.1460 7.1460 9.7819 9.7819 10.9906 10.9906 12.1307 12.1307 12.7280 12.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1160-0.4538 ( 3318 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3372 -13.3372 -13.3022 -13.3022 -12.9787 -12.9787 -12.8946 -12.8946 -12.8214 -12.8214 -12.7376 -12.7376 -8.0085 -8.0085 -3.3071 -3.3071 2.3513 2.3513 3.2598 3.2598 4.0699 4.0699 6.2454 6.2454 7.0022 7.0022 7.0833 7.0833 9.9253 9.9253 11.0077 11.0077 12.2931 12.2931 12.5147 12.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1160-0.1715 ( 3319 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3200 -13.3200 -13.3045 -13.3045 -13.0216 -13.0216 -12.8785 -12.8785 -12.8397 -12.8397 -12.7582 -12.7582 -7.9604 -7.9604 -3.2823 -3.2823 2.5706 2.5706 3.2479 3.2479 3.4753 3.4753 6.3701 6.3701 6.7089 6.7089 7.1063 7.1063 10.5842 10.5842 11.0513 11.0513 12.0749 12.0750 12.2823 12.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1160 0.1107 ( 3330 PWs) bands (ev): -31.8949 -31.8949 -31.8852 -31.8852 -13.3178 -13.3178 -13.3021 -13.3021 -13.0209 -13.0209 -12.8765 -12.8765 -12.8458 -12.8458 -12.7607 -12.7607 -7.9590 -7.9590 -3.2826 -3.2826 2.5857 2.5857 3.2492 3.2492 3.4765 3.4765 6.2937 6.2937 6.7319 6.7319 7.0744 7.0744 10.9042 10.9042 11.2330 11.2330 11.8170 11.8170 11.9358 11.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3661 0.2620 ( 3314 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3295 -13.3295 -13.2842 -13.2842 -13.0018 -13.0018 -12.8840 -12.8840 -12.8263 -12.8263 -12.7492 -12.7492 -8.0065 -8.0065 -3.3081 -3.3081 2.6108 2.6108 3.2682 3.2682 3.7015 3.7015 6.3069 6.3069 6.8223 6.8223 7.0410 7.0410 10.5881 10.5881 11.0441 11.0441 12.0157 12.0157 12.3509 12.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3661 0.5442 ( 3305 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3413 -13.3413 -13.2429 -13.2429 -12.9661 -12.9661 -12.8826 -12.8826 -12.7960 -12.7960 -12.7302 -12.7302 -8.1162 -8.1162 -3.3707 -3.3707 2.8262 2.8262 3.1469 3.1469 4.3009 4.3009 6.3749 6.3749 6.7946 6.7946 7.0698 7.0698 10.2625 10.2625 11.3908 11.3908 11.9077 11.9077 12.3001 12.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3661 0.8265 ( 3312 PWs) bands (ev): -31.9298 -31.9298 -31.8760 -31.8760 -13.3480 -13.3480 -13.1986 -13.1986 -12.9481 -12.9481 -12.8595 -12.8595 -12.7707 -12.7707 -12.7182 -12.7182 -8.2212 -8.2212 -3.4383 -3.4383 2.8714 2.8714 3.4200 3.4200 4.6748 4.6748 6.5333 6.5333 6.6335 6.6335 7.1324 7.1324 10.2636 10.2636 11.3415 11.3415 12.0290 12.0290 12.2475 12.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3661 1.1087 ( 3307 PWs) bands (ev): -31.9342 -31.9342 -31.8761 -31.8761 -13.3483 -13.3483 -13.1805 -13.1805 -12.9456 -12.9456 -12.8459 -12.8459 -12.7563 -12.7563 -12.7185 -12.7185 -8.2621 -8.2621 -3.4725 -3.4725 2.8642 2.8642 3.7245 3.7245 4.6766 4.6766 6.3736 6.3736 6.7437 6.7437 7.0707 7.0707 10.6325 10.6325 11.5071 11.5071 11.7654 11.7654 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3661-0.8670 ( 3296 PWs) bands (ev): -31.9298 -31.9298 -31.8761 -31.8761 -13.3447 -13.3447 -13.2057 -13.2057 -12.9454 -12.9454 -12.8593 -12.8593 -12.7715 -12.7715 -12.7161 -12.7161 -8.2199 -8.2199 -3.4438 -3.4438 2.9033 2.9033 3.4116 3.4116 4.6830 4.6830 6.3997 6.3997 6.7109 6.7109 7.1027 7.1027 10.3585 10.3585 11.2354 11.2354 12.2118 12.2118 12.2487 12.2487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3661-0.5847 ( 3301 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3399 -13.3399 -13.2498 -13.2498 -12.9644 -12.9644 -12.8825 -12.8825 -12.7929 -12.7929 -12.7288 -12.7288 -8.1164 -8.1164 -3.3723 -3.3723 2.8149 2.8149 3.1457 3.1457 4.3020 4.3020 6.4313 6.4313 6.7998 6.7998 7.0598 7.0598 10.1933 10.1933 11.0627 11.0627 12.1137 12.1137 12.3282 12.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3661-0.3025 ( 3302 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3300 -13.3300 -13.2874 -13.2874 -13.0031 -13.0031 -12.8847 -12.8847 -12.8205 -12.8205 -12.7483 -12.7483 -8.0076 -8.0076 -3.3080 -3.3080 2.6097 2.6097 3.2583 3.2583 3.6936 3.6936 6.3438 6.3438 6.8377 6.8377 7.0617 7.0617 10.3947 10.3947 10.9103 10.9103 12.2458 12.2458 12.5327 12.5327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3661-0.0203 ( 3319 PWs) bands (ev): -31.8950 -31.8950 -31.8851 -31.8851 -13.3200 -13.3200 -13.3045 -13.3045 -13.0216 -13.0216 -12.8785 -12.8785 -12.8397 -12.8397 -12.7582 -12.7582 -7.9604 -7.9604 -3.2823 -3.2823 2.5706 2.5706 3.2479 3.2479 3.4753 3.4753 6.3701 6.3701 6.7089 6.7089 7.1063 7.1063 10.5842 10.5842 11.0513 11.0513 12.0749 12.0749 12.2823 12.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6161 0.1310 ( 3321 PWs) bands (ev): -31.9042 -31.9042 -31.8803 -31.8803 -13.3366 -13.3366 -13.3026 -13.3026 -12.9783 -12.9783 -12.8941 -12.8941 -12.8232 -12.8232 -12.7371 -12.7371 -8.0084 -8.0084 -3.3077 -3.3077 2.3489 2.3489 3.2696 3.2696 4.0725 4.0725 6.2302 6.2302 6.9973 6.9973 7.0776 7.0776 9.9812 9.9812 10.9743 10.9743 12.2876 12.2876 12.6423 12.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6161 0.4132 ( 3303 PWs) bands (ev): -31.9184 -31.9184 -31.8768 -31.8768 -13.3403 -13.3403 -13.2490 -13.2490 -12.9648 -12.9648 -12.8809 -12.8809 -12.7956 -12.7956 -12.7277 -12.7277 -8.1165 -8.1165 -3.3734 -3.3734 2.8184 2.8184 3.1592 3.1592 4.3049 4.3049 6.3558 6.3558 6.8318 6.8318 7.0561 7.0561 10.2919 10.2919 11.0165 11.0165 12.1466 12.1466 12.5502 12.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6161 0.6955 ( 3307 PWs) bands (ev): -31.9342 -31.9342 -31.8761 -31.8761 -13.3483 -13.3483 -13.1805 -13.1805 -12.9456 -12.9456 -12.8459 -12.8459 -12.7563 -12.7563 -12.7185 -12.7185 -8.2621 -8.2621 -3.4725 -3.4725 2.8642 2.8642 3.7245 3.7245 4.6766 4.6766 6.3736 6.3736 6.7437 6.7437 7.0707 7.0707 10.6325 10.6325 11.5071 11.5071 11.7654 11.7654 12.2607 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6161 0.9777 ( 3294 PWs) bands (ev): -31.9441 -31.9441 -31.8768 -31.8768 -13.3549 -13.3549 -13.1370 -13.1370 -12.9331 -12.9331 -12.8067 -12.8067 -12.7406 -12.7406 -12.7052 -12.7052 -8.3588 -8.3588 -3.5533 -3.5533 2.7973 2.7973 4.3956 4.3956 4.9476 4.9476 6.0822 6.0822 6.9176 6.9176 7.0680 7.0680 10.9767 10.9767 11.5343 11.5343 12.0152 12.0152 12.1679 12.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6161-0.9980 ( 3293 PWs) bands (ev): -31.9441 -31.9441 -31.8768 -31.8768 -13.3533 -13.3533 -13.1385 -13.1385 -12.9325 -12.9325 -12.8072 -12.8072 -12.7416 -12.7416 -12.7046 -12.7046 -8.3577 -8.3577 -3.5554 -3.5554 2.8101 2.8101 4.3940 4.3940 4.9539 4.9539 6.0503 6.0503 6.9204 6.9204 7.0481 7.0481 11.0414 11.0414 11.7083 11.7084 11.9668 12.1329 12.1332 12.2385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6161-0.7157 ( 3304 PWs) bands (ev): -31.9341 -31.9341 -31.8762 -31.8762 -13.3458 -13.3458 -13.1830 -13.1830 -12.9442 -12.9442 -12.8477 -12.8477 -12.7557 -12.7557 -12.7191 -12.7191 -8.2608 -8.2608 -3.4744 -3.4744 2.8715 2.8715 3.7191 3.7191 4.6779 4.6779 6.3670 6.3670 6.7382 6.7382 7.0656 7.0656 10.6518 10.6518 11.4685 11.4685 11.8251 11.8251 12.1895 12.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6161-0.4335 ( 3301 PWs) bands (ev): -31.9183 -31.9183 -31.8769 -31.8769 -13.3399 -13.3399 -13.2498 -13.2498 -12.9644 -12.9644 -12.8825 -12.8825 -12.7929 -12.7929 -12.7288 -12.7288 -8.1164 -8.1164 -3.3723 -3.3723 2.8149 2.8149 3.1457 3.1457 4.3020 4.3020 6.4313 6.4313 6.7998 6.7998 7.0598 7.0598 10.1933 10.1933 11.0627 11.0627 12.1137 12.1137 12.3282 12.3282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6161-0.1513 ( 3318 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3372 -13.3372 -13.3022 -13.3022 -12.9787 -12.9787 -12.8946 -12.8946 -12.8214 -12.8214 -12.7376 -12.7376 -8.0085 -8.0085 -3.3071 -3.3071 2.3513 2.3513 3.2598 3.2598 4.0699 4.0699 6.2454 6.2454 7.0022 7.0022 7.0833 7.0833 9.9253 9.9253 11.0077 11.0077 12.2931 12.2931 12.5147 12.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1340 1.0479 ( 3312 PWs) bands (ev): -31.9041 -31.9041 -31.8804 -31.8804 -13.3453 -13.3453 -13.3140 -13.3140 -12.9523 -12.9523 -12.9072 -12.9072 -12.8225 -12.8225 -12.7278 -12.7278 -8.0095 -8.0095 -3.3063 -3.3063 2.1724 2.1724 3.2607 3.2607 4.3772 4.3772 6.1749 6.1749 7.0998 7.0998 7.1613 7.1613 9.5624 9.5624 10.9699 10.9699 12.0371 12.0371 13.0813 13.0813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1340 1.3302 ( 3306 PWs) bands (ev): -31.9130 -31.9130 -31.8778 -31.8778 -13.3427 -13.3427 -13.2817 -13.2817 -12.9520 -12.9520 -12.8956 -12.8956 -12.8084 -12.8084 -12.7232 -12.7232 -8.0730 -8.0730 -3.3453 -3.3453 2.4879 2.4879 3.1733 3.1733 4.4613 4.4613 6.2615 6.2615 6.9583 6.9583 7.1460 7.1460 9.7819 9.7819 10.9906 10.9906 12.1307 12.1307 12.7280 12.7281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1340 1.6124 ( 3296 PWs) bands (ev): -31.9298 -31.9298 -31.8761 -31.8761 -13.3447 -13.3447 -13.2057 -13.2057 -12.9454 -12.9454 -12.8593 -12.8593 -12.7715 -12.7715 -12.7161 -12.7161 -8.2199 -8.2199 -3.4438 -3.4438 2.9033 2.9033 3.4116 3.4116 4.6830 4.6830 6.3997 6.3997 6.7109 6.7109 7.1027 7.1027 10.3585 10.3585 11.2354 11.2354 12.2118 12.2118 12.2487 12.2487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1340 1.8946 ( 3293 PWs) bands (ev): -31.9441 -31.9441 -31.8768 -31.8768 -13.3533 -13.3533 -13.1385 -13.1385 -12.9325 -12.9325 -12.8072 -12.8072 -12.7416 -12.7416 -12.7046 -12.7046 -8.3577 -8.3577 -3.5554 -3.5554 2.8101 2.8101 4.3940 4.3940 4.9539 4.9539 6.0503 6.0503 6.9204 6.9204 7.0481 7.0481 11.0414 11.0414 11.7083 11.7083 11.9668 11.9668 12.1332 12.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1340-0.0811 ( 3312 PWs) bands (ev): -31.9497 -31.9497 -31.8775 -31.8775 -13.3583 -13.3583 -13.1139 -13.1139 -12.9263 -12.9263 -12.7619 -12.7619 -12.7602 -12.7602 -12.6879 -12.6879 -8.4122 -8.4122 -3.6070 -3.6070 2.7882 2.7882 4.8382 4.8382 5.1854 5.1854 5.8269 5.8269 7.0169 7.0169 7.0261 7.0261 11.0049 11.0049 11.9047 11.9066 11.9066 12.0335 12.0337 12.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.4728 ev ! total energy = -200.85571741 Ry Harris-Foulkes estimate = -200.85571741 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.59611588 Ry hartree contribution = 44.67752127 Ry xc contribution = -38.93133547 Ry ewald contribution = -141.00578732 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Ca2BrN.save init_run : 11.89s CPU 12.50s WALL ( 1 calls) electrons : 573.54s CPU 597.33s WALL ( 1 calls) Called by init_run: wfcinit : 11.45s CPU 11.85s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 491.26s CPU 513.83s WALL ( 15 calls) sum_band : 81.21s CPU 82.00s WALL ( 15 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.16s CPU 0.16s WALL ( 16 calls) newd : 0.70s CPU 0.71s WALL ( 16 calls) mix_rho : 0.08s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.83s CPU 0.82s WALL ( 8060 calls) cegterg : 481.87s CPU 486.82s WALL ( 3900 calls) Called by sum_band: sum_band:bec : 8.53s CPU 8.64s WALL ( 3900 calls) addusdens : 0.46s CPU 0.46s WALL ( 15 calls) Called by *egterg: h_psi : 373.62s CPU 377.47s WALL ( 21624 calls) s_psi : 9.18s CPU 9.26s WALL ( 21624 calls) g_psi : 0.38s CPU 0.35s WALL ( 17464 calls) cdiaghg : 87.13s CPU 87.99s WALL ( 21364 calls) cegterg:over : 6.90s CPU 7.07s WALL ( 17464 calls) cegterg:upda : 6.73s CPU 6.83s WALL ( 17464 calls) cegterg:last : 2.36s CPU 2.35s WALL ( 4154 calls) cdiaghg:chol : 5.13s CPU 5.08s WALL ( 21364 calls) cdiaghg:inve : 2.36s CPU 2.46s WALL ( 21364 calls) cdiaghg:para : 5.09s CPU 5.10s WALL ( 42728 calls) Called by h_psi: h_psi:vloc : 356.82s CPU 360.54s WALL ( 21624 calls) h_psi:vnl : 16.38s CPU 16.54s WALL ( 21624 calls) add_vuspsi : 8.09s CPU 8.13s WALL ( 21624 calls) General routines calbec : 10.59s CPU 10.76s WALL ( 25524 calls) fft : 0.28s CPU 0.30s WALL ( 480 calls) ffts : 0.04s CPU 0.04s WALL ( 124 calls) fftw : 385.38s CPU 389.71s WALL ( 2113792 calls) interpolate : 0.13s CPU 0.13s WALL ( 124 calls) Parallel routines fft_scatter : 92.28s CPU 94.71s WALL ( 2114396 calls) PWSCF : 9m54.62s CPU 10m37.30s WALL This run was terminated on: 16: 9:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=