Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:38 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 49 16 2371 847 157 Max 99 50 17 2372 866 159 Sum 3541 1799 587 85379 30881 5695 bravais-lattice index = 14 lattice parameter (alat) = 17.2463 a.u. unit-cell volume = 627.6093 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.246265 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.927592 celldm(5)= 0.927592 celldm(6)= 0.927592 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.927592 0.373595 0.000000 ) a(3) = ( 0.927592 0.179781 0.327494 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.482881 -1.469396 ) b(2) = ( 0.000000 2.676695 -1.469396 ) b(3) = ( 0.000000 0.000000 3.053493 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Sc 11.00 44.95590 Sc( 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 0.3816866), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.7633733), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 1.1450599), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.5267466), wk = 0.0019531 k( 6) = ( 0.0000000 0.3345869 -0.1836745), wk = 0.0039062 k( 7) = ( 0.0000000 0.3345869 0.1980122), wk = 0.0039062 k( 8) = ( 0.0000000 0.3345869 0.5796988), wk = 0.0039062 k( 9) = ( 0.0000000 0.3345869 0.9613855), wk = 0.0039062 k( 10) = ( 0.0000000 0.3345869 -1.7104211), wk = 0.0039062 k( 11) = ( 0.0000000 0.3345869 -1.3287344), wk = 0.0039062 k( 12) = ( 0.0000000 0.3345869 -0.9470478), wk = 0.0039062 k( 13) = ( 0.0000000 0.3345869 -0.5653611), wk = 0.0039062 k( 14) = ( 0.0000000 0.6691738 -0.3673490), wk = 0.0039062 k( 15) = ( 0.0000000 0.6691738 0.0143377), wk = 0.0039062 k( 16) = ( 0.0000000 0.6691738 0.3960243), wk = 0.0039062 k( 17) = ( 0.0000000 0.6691738 0.7777110), wk = 0.0039062 k( 18) = ( 0.0000000 0.6691738 -1.8940955), wk = 0.0039062 k( 19) = ( 0.0000000 0.6691738 -1.5124089), wk = 0.0039062 k( 20) = ( 0.0000000 0.6691738 -1.1307222), wk = 0.0039062 k( 21) = ( 0.0000000 0.6691738 -0.7490356), wk = 0.0039062 k( 22) = ( 0.0000000 1.0037606 -0.5510234), wk = 0.0039062 k( 23) = ( 0.0000000 1.0037606 -0.1693368), wk = 0.0039062 k( 24) = ( 0.0000000 1.0037606 0.2123498), wk = 0.0039062 k( 25) = ( 0.0000000 1.0037606 0.5940365), wk = 0.0039062 k( 26) = ( 0.0000000 1.0037606 -2.0777700), wk = 0.0039062 k( 27) = ( 0.0000000 1.0037606 -1.6960834), wk = 0.0039062 k( 28) = ( 0.0000000 1.0037606 -1.3143967), wk = 0.0039062 k( 29) = ( 0.0000000 1.0037606 -0.9327101), wk = 0.0039062 k( 30) = ( 0.0000000 -1.3383475 0.7346979), wk = 0.0019531 k( 31) = ( 0.0000000 -1.3383475 1.1163846), wk = 0.0039062 k( 32) = ( 0.0000000 -1.3383475 1.4980712), wk = 0.0039062 k( 33) = ( 0.0000000 -1.3383475 1.8797579), wk = 0.0039062 k( 34) = ( 0.0000000 -1.3383475 -0.7920487), wk = 0.0019531 k( 35) = ( 0.1250000 -0.3103601 -0.1836745), wk = 0.0039062 k( 36) = ( 0.1250000 -0.3103601 0.1980122), wk = 0.0039062 k( 37) = ( 0.1250000 -0.3103601 0.5796988), wk = 0.0039062 k( 38) = ( 0.1250000 -0.3103601 0.9613855), wk = 0.0039062 k( 39) = ( 0.1250000 -0.3103601 -1.7104211), wk = 0.0039062 k( 40) = ( 0.1250000 -0.3103601 -1.3287344), wk = 0.0039062 k( 41) = ( 0.1250000 -0.3103601 -0.9470478), wk = 0.0039062 k( 42) = ( 0.1250000 -0.3103601 -0.5653611), wk = 0.0039062 k( 43) = ( 0.1250000 0.0242268 -0.3673490), wk = 0.0039062 k( 44) = ( 0.1250000 0.0242268 0.0143377), wk = 0.0039062 k( 45) = ( 0.1250000 0.0242268 0.3960243), wk = 0.0039062 k( 46) = ( 0.1250000 0.0242268 0.7777110), wk = 0.0039062 k( 47) = ( 0.1250000 0.0242268 -1.8940955), wk = 0.0039062 k( 48) = ( 0.1250000 0.0242268 -1.5124089), wk = 0.0039062 k( 49) = ( 0.1250000 0.0242268 -1.1307222), wk = 0.0039062 k( 50) = ( 0.1250000 0.0242268 -0.7490356), wk = 0.0039062 k( 51) = ( 0.1250000 0.3588137 -0.5510234), wk = 0.0039062 k( 52) = ( 0.1250000 0.3588137 -0.1693368), wk = 0.0039062 k( 53) = ( 0.1250000 0.3588137 0.2123498), wk = 0.0039062 k( 54) = ( 0.1250000 0.3588137 0.5940365), wk = 0.0039062 k( 55) = ( 0.1250000 0.3588137 -2.0777700), wk = 0.0039062 k( 56) = ( 0.1250000 0.3588137 -1.6960834), wk = 0.0039062 k( 57) = ( 0.1250000 0.3588137 -1.3143967), wk = 0.0039062 k( 58) = ( 0.1250000 0.3588137 -0.9327101), wk = 0.0039062 k( 59) = ( 0.1250000 0.6934006 -0.7346979), wk = 0.0039062 k( 60) = ( 0.1250000 0.6934006 -0.3530113), wk = 0.0039062 k( 61) = ( 0.1250000 0.6934006 0.0286754), wk = 0.0039062 k( 62) = ( 0.1250000 0.6934006 0.4103620), wk = 0.0039062 k( 63) = ( 0.1250000 0.6934006 -2.2614445), wk = 0.0039062 k( 64) = ( 0.1250000 0.6934006 -1.8797579), wk = 0.0039062 k( 65) = ( 0.1250000 0.6934006 -1.4980712), wk = 0.0039062 k( 66) = ( 0.1250000 0.6934006 -1.1163846), wk = 0.0039062 k( 67) = ( 0.1250000 -1.6487076 0.5510234), wk = 0.0039062 k( 68) = ( 0.1250000 -1.6487076 0.9327101), wk = 0.0039062 k( 69) = ( 0.1250000 -1.6487076 1.3143967), wk = 0.0039062 k( 70) = ( 0.1250000 -1.6487076 1.6960834), wk = 0.0039062 k( 71) = ( 0.1250000 -1.6487076 -0.9757231), wk = 0.0039062 k( 72) = ( 0.1250000 -1.6487076 -0.5940365), wk = 0.0039062 k( 73) = ( 0.1250000 -1.6487076 -0.2123498), wk = 0.0039062 k( 74) = ( 0.1250000 -1.6487076 0.1693368), wk = 0.0039062 k( 75) = ( 0.1250000 -1.3141207 0.3673490), wk = 0.0039062 k( 76) = ( 0.1250000 -1.3141207 0.7490356), wk = 0.0039062 k( 77) = ( 0.1250000 -1.3141207 1.1307222), wk = 0.0039062 k( 78) = ( 0.1250000 -1.3141207 1.5124089), wk = 0.0039062 k( 79) = ( 0.1250000 -1.3141207 -1.1593976), wk = 0.0039062 k( 80) = ( 0.1250000 -1.3141207 -0.7777110), wk = 0.0039062 k( 81) = ( 0.1250000 -1.3141207 -0.3960243), wk = 0.0039062 k( 82) = ( 0.1250000 -1.3141207 -0.0143377), wk = 0.0039062 k( 83) = ( 0.1250000 -0.9795338 0.1836745), wk = 0.0039062 k( 84) = ( 0.1250000 -0.9795338 0.5653611), wk = 0.0039062 k( 85) = ( 0.1250000 -0.9795338 0.9470478), wk = 0.0039062 k( 86) = ( 0.1250000 -0.9795338 1.3287344), wk = 0.0039062 k( 87) = ( 0.1250000 -0.9795338 -1.3430721), wk = 0.0039062 k( 88) = ( 0.1250000 -0.9795338 -0.9613855), wk = 0.0039062 k( 89) = ( 0.1250000 -0.9795338 -0.5796988), wk = 0.0039062 k( 90) = ( 0.1250000 -0.9795338 -0.1980122), wk = 0.0039062 k( 91) = ( 0.1250000 -0.6449470 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.6449470 0.3816866), wk = 0.0039062 k( 93) = ( 0.1250000 -0.6449470 0.7633733), wk = 0.0039062 k( 94) = ( 0.1250000 -0.6449470 1.1450599), wk = 0.0039062 k( 95) = ( 0.1250000 -0.6449470 -1.5267466), wk = 0.0039062 k( 96) = ( 0.1250000 -0.6449470 -1.1450599), wk = 0.0039062 k( 97) = ( 0.1250000 -0.6449470 -0.7633733), wk = 0.0039062 k( 98) = ( 0.1250000 -0.6449470 -0.3816866), wk = 0.0039062 k( 99) = ( 0.2500000 -0.6207202 -0.3673490), wk = 0.0039062 k( 100) = ( 0.2500000 -0.6207202 0.0143377), wk = 0.0039062 k( 101) = ( 0.2500000 -0.6207202 0.3960243), wk = 0.0039062 k( 102) = ( 0.2500000 -0.6207202 0.7777110), wk = 0.0039062 k( 103) = ( 0.2500000 -0.6207202 -1.8940955), wk = 0.0039062 k( 104) = ( 0.2500000 -0.6207202 -1.5124089), wk = 0.0039062 k( 105) = ( 0.2500000 -0.6207202 -1.1307222), wk = 0.0039062 k( 106) = ( 0.2500000 -0.6207202 -0.7490356), wk = 0.0039062 k( 107) = ( 0.2500000 -0.2861333 -0.5510234), wk = 0.0039062 k( 108) = ( 0.2500000 -0.2861333 -0.1693368), wk = 0.0039062 k( 109) = ( 0.2500000 -0.2861333 0.2123498), wk = 0.0039062 k( 110) = ( 0.2500000 -0.2861333 0.5940365), wk = 0.0039062 k( 111) = ( 0.2500000 -0.2861333 -2.0777700), wk = 0.0039062 k( 112) = ( 0.2500000 -0.2861333 -1.6960834), wk = 0.0039062 k( 113) = ( 0.2500000 -0.2861333 -1.3143967), wk = 0.0039062 k( 114) = ( 0.2500000 -0.2861333 -0.9327101), wk = 0.0039062 k( 115) = ( 0.2500000 0.0484536 -0.7346979), wk = 0.0039062 k( 116) = ( 0.2500000 0.0484536 -0.3530113), wk = 0.0039062 k( 117) = ( 0.2500000 0.0484536 0.0286754), wk = 0.0039062 k( 118) = ( 0.2500000 0.0484536 0.4103620), wk = 0.0039062 k( 119) = ( 0.2500000 0.0484536 -2.2614445), wk = 0.0039062 k( 120) = ( 0.2500000 0.0484536 -1.8797579), wk = 0.0039062 k( 121) = ( 0.2500000 0.0484536 -1.4980712), wk = 0.0039062 k( 122) = ( 0.2500000 0.0484536 -1.1163846), wk = 0.0039062 k( 123) = ( 0.2500000 0.3830405 -0.9183724), wk = 0.0039062 k( 124) = ( 0.2500000 0.3830405 -0.5366858), wk = 0.0039062 k( 125) = ( 0.2500000 0.3830405 -0.1549991), wk = 0.0039062 k( 126) = ( 0.2500000 0.3830405 0.2266875), wk = 0.0039062 k( 127) = ( 0.2500000 0.3830405 -2.4451190), wk = 0.0039062 k( 128) = ( 0.2500000 0.3830405 -2.0634323), wk = 0.0039062 k( 129) = ( 0.2500000 0.3830405 -1.6817457), wk = 0.0039062 k( 130) = ( 0.2500000 0.3830405 -1.3000590), wk = 0.0039062 k( 131) = ( 0.2500000 -1.9590677 0.3673490), wk = 0.0039062 k( 132) = ( 0.2500000 -1.9590677 0.7490356), wk = 0.0039062 k( 133) = ( 0.2500000 -1.9590677 1.1307222), wk = 0.0039062 k( 134) = ( 0.2500000 -1.9590677 1.5124089), wk = 0.0039062 k( 135) = ( 0.2500000 -1.9590677 -1.1593976), wk = 0.0039062 k( 136) = ( 0.2500000 -1.9590677 -0.7777110), wk = 0.0039062 k( 137) = ( 0.2500000 -1.9590677 -0.3960243), wk = 0.0039062 k( 138) = ( 0.2500000 -1.9590677 -0.0143377), wk = 0.0039062 k( 139) = ( 0.2500000 -1.6244808 0.1836745), wk = 0.0039062 k( 140) = ( 0.2500000 -1.6244808 0.5653611), wk = 0.0039062 k( 141) = ( 0.2500000 -1.6244808 0.9470478), wk = 0.0039062 k( 142) = ( 0.2500000 -1.6244808 1.3287344), wk = 0.0039062 k( 143) = ( 0.2500000 -1.6244808 -1.3430721), wk = 0.0039062 k( 144) = ( 0.2500000 -1.6244808 -0.9613855), wk = 0.0039062 k( 145) = ( 0.2500000 -1.6244808 -0.5796988), wk = 0.0039062 k( 146) = ( 0.2500000 -1.6244808 -0.1980122), wk = 0.0039062 k( 147) = ( 0.2500000 -1.2898939 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -1.2898939 0.3816866), wk = 0.0039062 k( 149) = ( 0.2500000 -1.2898939 0.7633733), wk = 0.0039062 k( 150) = ( 0.2500000 -1.2898939 1.1450599), wk = 0.0039062 k( 151) = ( 0.2500000 -1.2898939 -1.5267466), wk = 0.0039062 k( 152) = ( 0.2500000 -1.2898939 -1.1450599), wk = 0.0039062 k( 153) = ( 0.2500000 -1.2898939 -0.7633733), wk = 0.0039062 k( 154) = ( 0.2500000 -1.2898939 -0.3816866), wk = 0.0039062 k( 155) = ( 0.2500000 -0.9553070 -0.1836745), wk = 0.0039062 k( 156) = ( 0.2500000 -0.9553070 0.1980122), wk = 0.0039062 k( 157) = ( 0.2500000 -0.9553070 0.5796988), wk = 0.0039062 k( 158) = ( 0.2500000 -0.9553070 0.9613855), wk = 0.0039062 k( 159) = ( 0.2500000 -0.9553070 -1.7104211), wk = 0.0039062 k( 160) = ( 0.2500000 -0.9553070 -1.3287344), wk = 0.0039062 k( 161) = ( 0.2500000 -0.9553070 -0.9470478), wk = 0.0039062 k( 162) = ( 0.2500000 -0.9553070 -0.5653611), wk = 0.0039062 k( 163) = ( 0.3750000 -0.9310802 -0.5510234), wk = 0.0039062 k( 164) = ( 0.3750000 -0.9310802 -0.1693368), wk = 0.0039062 k( 165) = ( 0.3750000 -0.9310802 0.2123498), wk = 0.0039062 k( 166) = ( 0.3750000 -0.9310802 0.5940365), wk = 0.0039062 k( 167) = ( 0.3750000 -0.9310802 -2.0777700), wk = 0.0039062 k( 168) = ( 0.3750000 -0.9310802 -1.6960834), wk = 0.0039062 k( 169) = ( 0.3750000 -0.9310802 -1.3143967), wk = 0.0039062 k( 170) = ( 0.3750000 -0.9310802 -0.9327101), wk = 0.0039062 k( 171) = ( 0.3750000 -0.5964934 -0.7346979), wk = 0.0039062 k( 172) = ( 0.3750000 -0.5964934 -0.3530113), wk = 0.0039062 k( 173) = ( 0.3750000 -0.5964934 0.0286754), wk = 0.0039062 k( 174) = ( 0.3750000 -0.5964934 0.4103620), wk = 0.0039062 k( 175) = ( 0.3750000 -0.5964934 -2.2614445), wk = 0.0039062 k( 176) = ( 0.3750000 -0.5964934 -1.8797579), wk = 0.0039062 k( 177) = ( 0.3750000 -0.5964934 -1.4980712), wk = 0.0039062 k( 178) = ( 0.3750000 -0.5964934 -1.1163846), wk = 0.0039062 k( 179) = ( 0.3750000 -0.2619065 -0.9183724), wk = 0.0039062 k( 180) = ( 0.3750000 -0.2619065 -0.5366858), wk = 0.0039062 k( 181) = ( 0.3750000 -0.2619065 -0.1549991), wk = 0.0039062 k( 182) = ( 0.3750000 -0.2619065 0.2266875), wk = 0.0039062 k( 183) = ( 0.3750000 -0.2619065 -2.4451190), wk = 0.0039062 k( 184) = ( 0.3750000 -0.2619065 -2.0634323), wk = 0.0039062 k( 185) = ( 0.3750000 -0.2619065 -1.6817457), wk = 0.0039062 k( 186) = ( 0.3750000 -0.2619065 -1.3000590), wk = 0.0039062 k( 187) = ( 0.3750000 0.0726804 -1.1020469), wk = 0.0039062 k( 188) = ( 0.3750000 0.0726804 -0.7203602), wk = 0.0039062 k( 189) = ( 0.3750000 0.0726804 -0.3386736), wk = 0.0039062 k( 190) = ( 0.3750000 0.0726804 0.0430131), wk = 0.0039062 k( 191) = ( 0.3750000 0.0726804 -2.6287935), wk = 0.0039062 k( 192) = ( 0.3750000 0.0726804 -2.2471068), wk = 0.0039062 k( 193) = ( 0.3750000 0.0726804 -1.8654202), wk = 0.0039062 k( 194) = ( 0.3750000 0.0726804 -1.4837335), wk = 0.0039062 k( 195) = ( 0.3750000 -2.2694278 0.1836745), wk = 0.0039062 k( 196) = ( 0.3750000 -2.2694278 0.5653611), wk = 0.0039062 k( 197) = ( 0.3750000 -2.2694278 0.9470478), wk = 0.0039062 k( 198) = ( 0.3750000 -2.2694278 1.3287344), wk = 0.0039062 k( 199) = ( 0.3750000 -2.2694278 -1.3430721), wk = 0.0039062 k( 200) = ( 0.3750000 -2.2694278 -0.9613855), wk = 0.0039062 k( 201) = ( 0.3750000 -2.2694278 -0.5796988), wk = 0.0039062 k( 202) = ( 0.3750000 -2.2694278 -0.1980122), wk = 0.0039062 k( 203) = ( 0.3750000 -1.9348409 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.9348409 0.3816866), wk = 0.0039062 k( 205) = ( 0.3750000 -1.9348409 0.7633733), wk = 0.0039062 k( 206) = ( 0.3750000 -1.9348409 1.1450599), wk = 0.0039062 k( 207) = ( 0.3750000 -1.9348409 -1.5267466), wk = 0.0039062 k( 208) = ( 0.3750000 -1.9348409 -1.1450599), wk = 0.0039062 k( 209) = ( 0.3750000 -1.9348409 -0.7633733), wk = 0.0039062 k( 210) = ( 0.3750000 -1.9348409 -0.3816866), wk = 0.0039062 k( 211) = ( 0.3750000 -1.6002540 -0.1836745), wk = 0.0039062 k( 212) = ( 0.3750000 -1.6002540 0.1980122), wk = 0.0039062 k( 213) = ( 0.3750000 -1.6002540 0.5796988), wk = 0.0039062 k( 214) = ( 0.3750000 -1.6002540 0.9613855), wk = 0.0039062 k( 215) = ( 0.3750000 -1.6002540 -1.7104211), wk = 0.0039062 k( 216) = ( 0.3750000 -1.6002540 -1.3287344), wk = 0.0039062 k( 217) = ( 0.3750000 -1.6002540 -0.9470478), wk = 0.0039062 k( 218) = ( 0.3750000 -1.6002540 -0.5653611), wk = 0.0039062 k( 219) = ( 0.3750000 -1.2656671 -0.3673490), wk = 0.0039062 k( 220) = ( 0.3750000 -1.2656671 0.0143377), wk = 0.0039062 k( 221) = ( 0.3750000 -1.2656671 0.3960243), wk = 0.0039062 k( 222) = ( 0.3750000 -1.2656671 0.7777110), wk = 0.0039062 k( 223) = ( 0.3750000 -1.2656671 -1.8940955), wk = 0.0039062 k( 224) = ( 0.3750000 -1.2656671 -1.5124089), wk = 0.0039062 k( 225) = ( 0.3750000 -1.2656671 -1.1307222), wk = 0.0039062 k( 226) = ( 0.3750000 -1.2656671 -0.7490356), wk = 0.0039062 k( 227) = ( -0.5000000 1.2414403 0.7346979), wk = 0.0019531 k( 228) = ( -0.5000000 1.2414403 1.1163846), wk = 0.0039062 k( 229) = ( -0.5000000 1.2414403 1.4980712), wk = 0.0039062 k( 230) = ( -0.5000000 1.2414403 1.8797579), wk = 0.0039062 k( 231) = ( -0.5000000 1.2414403 -0.7920487), wk = 0.0019531 k( 232) = ( -0.5000000 1.5760272 0.5510234), wk = 0.0039062 k( 233) = ( -0.5000000 1.5760272 0.9327101), wk = 0.0039062 k( 234) = ( -0.5000000 1.5760272 1.3143967), wk = 0.0039062 k( 235) = ( -0.5000000 1.5760272 1.6960834), wk = 0.0039062 k( 236) = ( -0.5000000 1.5760272 -0.9757231), wk = 0.0039062 k( 237) = ( -0.5000000 1.5760272 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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 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-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: 85379 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 30881 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 222, 44) NL pseudopotentials 0.23 Mb ( 111, 136) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.02 Mb ( 2372) G-vector shells 0.01 Mb ( 1952) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 222, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 7.03 Mb ( 57600, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 35.99486, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 30.5 secs per-process dynamical memory: 86.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 4.2 total cpu time spent up to now is 210.8 secs total energy = -265.31092727 Ry Harris-Foulkes estimate = -265.43411976 Ry estimated scf accuracy < 0.17941117 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 4.0 total cpu time spent up to now is 314.5 secs total energy = -265.29732446 Ry Harris-Foulkes estimate = -265.49376531 Ry estimated scf accuracy < 0.46637617 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 4.1 total cpu time spent up to now is 409.6 secs total energy = -265.38830611 Ry Harris-Foulkes estimate = -265.39681139 Ry estimated scf accuracy < 0.02144324 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 3.6 total cpu time spent up to now is 496.1 secs total energy = -265.39362749 Ry Harris-Foulkes estimate = -265.39370173 Ry estimated scf accuracy < 0.00055870 Ry iteration # 5 ecut= 51.00 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.55E-06, avg # of iterations = 7.9 total cpu time spent up to now is 622.7 secs total energy = -265.39395849 Ry Harris-Foulkes estimate = -265.39397596 Ry estimated scf accuracy < 0.00004725 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 4.1 total cpu time spent up to now is 711.7 secs total energy = -265.39396961 Ry Harris-Foulkes estimate = -265.39397036 Ry estimated scf accuracy < 0.00000254 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-09, avg # of iterations = 5.3 total cpu time spent up to now is 825.2 secs total energy = -265.39397100 Ry Harris-Foulkes estimate = -265.39397171 Ry estimated scf accuracy < 0.00000166 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 2.8 total cpu time spent up to now is 898.9 secs total energy = -265.39397111 Ry Harris-Foulkes estimate = -265.39397119 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 5.1 total cpu time spent up to now is 1016.1 secs total energy = -265.39397128 Ry Harris-Foulkes estimate = -265.39397138 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.5 total cpu time spent up to now is 1096.7 secs total energy = -265.39397129 Ry Harris-Foulkes estimate = -265.39397130 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 5.3 total cpu time spent up to now is 1187.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3885 PWs) bands (ev): -42.2591 -42.2591 -42.2254 -42.2254 -21.2104 -21.2104 -21.1112 -21.1112 -20.7352 -20.7352 -20.6337 -20.6337 -20.6048 -20.6048 -20.5957 -20.5957 -9.4139 -9.4139 -9.2218 -9.2218 1.2750 1.2750 2.4276 2.4276 3.6652 3.6652 3.7479 3.7479 3.7597 3.7597 3.8427 3.8427 5.3247 5.3247 7.6946 7.6946 8.9097 8.9097 8.9218 8.9218 9.0775 9.0775 9.3538 9.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3817 ( 3884 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7375 -20.7375 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3386 -9.3386 -9.1601 -9.1601 1.4354 1.4354 2.5012 2.5012 3.2487 3.2487 3.3009 3.3009 3.6241 3.6241 3.7343 3.7343 5.5754 5.5754 7.5963 7.5963 8.6006 8.6006 8.9627 8.9627 9.1370 9.1370 9.4420 9.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7634 ( 3876 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1483 -9.1483 -9.0075 -9.0075 1.8054 1.8054 2.2850 2.2850 2.4260 2.4260 2.7124 2.7124 3.4277 3.4277 3.5571 3.5571 5.9716 5.9716 7.4506 7.4506 8.0321 8.0321 8.9536 8.9536 9.1610 9.1610 9.7371 9.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7073 0.7073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.1451 ( 3870 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9410 -8.9410 -8.8520 -8.8520 1.4950 1.4950 1.6275 1.6275 2.3105 2.3105 2.7929 2.7929 3.2513 3.2513 3.3812 3.3812 6.4684 6.4684 7.3720 7.3720 7.5632 7.5632 8.6497 8.6497 9.3953 9.3953 10.3366 10.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.5267 ( 3862 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8453 -8.8453 -8.7907 -8.7907 1.2109 1.2109 1.3479 1.3479 2.4823 2.4823 2.7996 2.7996 3.1823 3.1823 3.3095 3.3095 6.9647 6.9647 7.1412 7.1412 7.3778 7.3778 8.5077 8.5077 9.4850 9.4850 10.6114 10.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-0.1837 ( 3884 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7375 -20.7375 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3386 -9.3386 -9.1601 -9.1601 1.4354 1.4354 2.5012 2.5012 3.2487 3.2487 3.3009 3.3009 3.6241 3.6241 3.7343 3.7343 5.5754 5.5754 7.5963 7.5963 8.6006 8.6006 8.9627 8.9627 9.1370 9.1370 9.4420 9.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.1980 ( 3870 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5994 -20.5994 -9.3383 -9.3383 -9.1605 -9.1605 1.4422 1.4422 2.4847 2.4847 3.2643 3.2643 3.2917 3.2917 3.6239 3.6239 3.7345 3.7345 5.5847 5.5847 7.5937 7.5937 8.6067 8.6067 8.9642 8.9642 9.1251 9.1252 9.4471 9.4472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.5797 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2054 -9.2054 -9.0529 -9.0529 1.7122 1.7122 2.4975 2.4975 2.6721 2.6721 2.7719 2.7719 3.4329 3.4329 3.5246 3.5246 5.8765 5.8765 7.4885 7.4885 8.2032 8.2032 9.1169 9.1169 9.2224 9.2224 9.3613 9.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.9614 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0053 -9.0053 -8.8972 -8.8972 1.7935 1.7935 1.9363 1.9363 2.2519 2.2519 2.7626 2.7626 3.1249 3.1249 3.2438 3.2438 6.2837 6.2837 7.4390 7.4390 7.7415 7.7415 9.0235 9.0235 9.3545 9.3545 9.6669 9.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8500 0.8500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-1.7104 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8483 -8.8483 -8.7897 -8.7897 1.3743 1.3743 1.5101 1.5101 2.4631 2.4631 2.7647 2.7647 2.9512 2.9512 3.0770 3.0770 6.8031 6.8031 7.3532 7.3532 7.4249 7.4249 8.7937 8.7937 9.5019 9.5019 10.2675 10.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9413 0.9413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-1.3287 ( 3848 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8486 -8.8486 -8.7895 -8.7895 1.3800 1.3800 1.5063 1.5063 2.4557 2.4557 2.7745 2.7745 2.9481 2.9481 3.0734 3.0734 6.8254 6.8254 7.3283 7.3283 7.4274 7.4274 8.8092 8.8092 9.4874 9.4874 10.2765 10.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-0.9470 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0059 -9.0059 -8.8966 -8.8966 1.7947 1.7947 1.9542 1.9542 2.2174 2.2174 2.7846 2.7846 3.1197 3.1197 3.2407 3.2407 6.2954 6.2954 7.4210 7.4210 7.7410 7.7410 9.0456 9.0456 9.3474 9.3474 9.6990 9.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-0.5654 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2062 -9.2062 -9.0521 -9.0521 1.6979 1.6979 2.5569 2.5569 2.6325 2.6325 2.7734 2.7734 3.4284 3.4284 3.5268 3.5268 5.8650 5.8650 7.4866 7.4866 8.2023 8.2023 9.1225 9.1225 9.2234 9.2234 9.3737 9.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1465 0.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6692-0.3673 ( 3876 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1483 -9.1483 -9.0075 -9.0075 1.8054 1.8054 2.2850 2.2850 2.4260 2.4260 2.7124 2.7124 3.4277 3.4277 3.5571 3.5571 5.9716 5.9716 7.4506 7.4506 8.0321 8.0321 8.9536 8.9536 9.1610 9.1610 9.7371 9.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7073 0.7073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6692 0.0143 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2054 -9.2054 -9.0529 -9.0529 1.7122 1.7122 2.4975 2.4975 2.6721 2.6721 2.7719 2.7719 3.4329 3.4329 3.5246 3.5246 5.8765 5.8765 7.4885 7.4885 8.2032 8.2032 9.1169 9.1169 9.2224 9.2224 9.3613 9.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6692 0.3960 ( 3872 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1489 -9.1489 -9.0069 -9.0069 1.8049 1.8049 2.2965 2.2965 2.4072 2.4072 2.7200 2.7200 3.4239 3.4239 3.5614 3.5614 5.9675 5.9675 7.4543 7.4543 8.0608 8.0608 8.9383 8.9383 9.1653 9.1653 9.8000 9.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6484 0.6484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6692 0.7777 ( 3870 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0065 -9.0065 -8.8960 -8.8960 1.8039 1.8039 1.9181 1.9181 2.2560 2.2560 2.7673 2.7673 3.1366 3.1366 3.2323 3.2323 6.2773 6.2773 7.4232 7.4232 7.7656 7.7656 9.0422 9.0422 9.3482 9.3482 9.7047 9.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6692-1.8941 ( 3854 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8517 -8.8517 -8.7883 -8.7883 1.6200 1.6200 1.7356 1.7356 2.3764 2.3764 2.6151 2.6151 2.7452 2.7452 2.8646 2.8646 6.7243 6.7243 7.4545 7.4545 7.5023 7.5023 9.3872 9.3872 9.4896 9.4896 9.6285 9.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6442 0.6442 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6692-1.5124 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7769 -8.7769 -8.7515 -8.7515 1.5963 1.5963 1.7268 1.7268 2.2587 2.2587 2.3226 2.3226 2.7377 2.7377 2.8316 2.8316 7.0754 7.0754 7.3264 7.3264 7.4436 7.4436 9.3340 9.3340 9.6116 9.6116 10.0236 10.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8024 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6692-1.1307 ( 3859 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7882 -8.7882 1.6103 1.6103 1.7513 1.7513 2.3732 2.3732 2.6470 2.6470 2.6967 2.6967 2.8739 2.8739 6.7518 6.7518 7.4555 7.4555 7.4830 7.4830 9.4537 9.4537 9.4693 9.4693 9.6090 9.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6275 0.6275 0.1833 0.1833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6692-0.7490 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0059 -9.0059 -8.8966 -8.8966 1.7947 1.7947 1.9542 1.9542 2.2174 2.2174 2.7846 2.7846 3.1197 3.1197 3.2407 3.2407 6.2954 6.2954 7.4210 7.4210 7.7410 7.7410 9.0456 9.0456 9.3474 9.3474 9.6990 9.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0038-0.5510 ( 3870 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9410 -8.9410 -8.8520 -8.8520 1.4950 1.4950 1.6275 1.6275 2.3105 2.3105 2.7929 2.7929 3.2513 3.2513 3.3812 3.3812 6.4684 6.4684 7.3720 7.3720 7.5632 7.5632 8.6497 8.6497 9.3953 9.3953 10.3362 10.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0038-0.1693 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0053 -9.0053 -8.8972 -8.8972 1.7935 1.7935 1.9363 1.9363 2.2519 2.2519 2.7626 2.7626 3.1249 3.1249 3.2438 3.2438 6.2837 6.2837 7.4390 7.4390 7.7415 7.7415 9.0235 9.0235 9.3545 9.3545 9.6669 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8500 0.8500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0038 0.2123 ( 3870 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0065 -9.0065 -8.8960 -8.8960 1.8039 1.8039 1.9181 1.9181 2.2560 2.2560 2.7673 2.7673 3.1366 3.1366 3.2323 3.2323 6.2773 6.2773 7.4232 7.4232 7.7656 7.7656 9.0422 9.0422 9.3482 9.3482 9.7047 9.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0038 0.5940 ( 3860 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9434 -8.9434 -8.8496 -8.8496 1.5275 1.5275 1.5856 1.5856 2.3302 2.3302 2.7831 2.7831 3.2387 3.2387 3.3950 3.3950 6.4496 6.4496 7.3382 7.3382 7.6077 7.6077 8.6877 8.6877 9.3765 9.3765 10.3247 10.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0038-2.0778 ( 3836 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2360 -21.2360 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6771 -20.6771 -20.6275 -20.6275 -8.8498 -8.8498 -8.7883 -8.7883 1.3978 1.3978 1.4852 1.4852 2.4812 2.4812 2.7619 2.7619 2.9419 2.9419 3.0685 3.0685 6.7931 6.7931 7.3517 7.3517 7.4217 7.4217 8.8612 8.8612 9.4147 9.4147 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0038-1.6961 ( 3838 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7763 -8.7763 -8.7521 -8.7521 1.5952 1.5952 1.7244 1.7244 2.2731 2.2731 2.3257 2.3257 2.7524 2.7524 2.8009 2.8009 7.0599 7.0599 7.3429 7.3429 7.4383 7.4383 9.4147 9.4147 9.4705 9.4705 10.0536 10.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8566 0.8566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0038-1.3144 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7769 -8.7769 -8.7515 -8.7515 1.5963 1.5963 1.7268 1.7268 2.2587 2.2587 2.3226 2.3226 2.7377 2.7377 2.8316 2.8316 7.0754 7.0754 7.3264 7.3264 7.4436 7.4436 9.3340 9.3340 9.6116 9.6116 10.0236 10.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8024 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0038-0.9327 ( 3848 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8486 -8.8486 -8.7895 -8.7895 1.3800 1.3800 1.5063 1.5063 2.4557 2.4557 2.7745 2.7745 2.9481 2.9481 3.0734 3.0734 6.8254 6.8254 7.3283 7.3283 7.4274 7.4274 8.8092 8.8092 9.4874 9.4874 10.2764 10.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3383 0.7347 ( 3862 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8453 -8.8453 -8.7907 -8.7907 1.2109 1.2109 1.3479 1.3479 2.4823 2.4823 2.7996 2.7996 3.1823 3.1823 3.3095 3.3095 6.9647 6.9647 7.1412 7.1412 7.3778 7.3778 8.5077 8.5077 9.4850 9.4850 10.6114 10.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3383 1.1164 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8483 -8.8483 -8.7897 -8.7897 1.3743 1.3743 1.5101 1.5101 2.4631 2.4631 2.7647 2.7647 2.9512 2.9512 3.0770 3.0770 6.8031 6.8031 7.3532 7.3532 7.4249 7.4249 8.7937 8.7937 9.5019 9.5019 10.2675 10.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9413 0.9413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3383 1.4981 ( 3854 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8517 -8.8517 -8.7883 -8.7883 1.6200 1.6200 1.7356 1.7356 2.3764 2.3764 2.6151 2.6151 2.7452 2.7452 2.8646 2.8646 6.7243 6.7243 7.4545 7.4545 7.5023 7.5023 9.3872 9.3872 9.4896 9.4896 9.6285 9.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6442 0.6442 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3383 1.8798 ( 3836 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2360 -21.2360 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6771 -20.6771 -20.6275 -20.6275 -8.8498 -8.8498 -8.7883 -8.7883 1.3978 1.3978 1.4852 1.4852 2.4812 2.4812 2.7619 2.7619 2.9419 2.9419 3.0685 3.0685 6.7931 6.7931 7.3517 7.3517 7.4217 7.4217 8.8612 8.8612 9.4147 9.4147 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3383-0.7920 ( 3850 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8473 -8.8473 -8.7888 -8.7888 1.2342 1.2342 1.3276 1.3276 2.5005 2.5005 2.7735 2.7735 3.1647 3.1647 3.3286 3.3286 6.8893 6.8893 7.2523 7.2523 7.3165 7.3165 8.5695 8.5695 9.4436 9.4436 10.6061 10.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3104-0.1837 ( 3884 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7375 -20.7375 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3386 -9.3386 -9.1601 -9.1601 1.4354 1.4354 2.5012 2.5012 3.2487 3.2487 3.3009 3.3009 3.6241 3.6241 3.7343 3.7343 5.5754 5.5754 7.5963 7.5963 8.6006 8.6006 8.9627 8.9627 9.1370 9.1370 9.4420 9.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3104 0.1980 ( 3870 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5994 -20.5994 -9.3383 -9.3383 -9.1605 -9.1605 1.4422 1.4422 2.4847 2.4847 3.2643 3.2643 3.2917 3.2917 3.6239 3.6239 3.7345 3.7345 5.5847 5.5847 7.5937 7.5937 8.6067 8.6067 8.9642 8.9642 9.1251 9.1252 9.4471 9.4472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3104 0.5797 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2054 -9.2054 -9.0529 -9.0529 1.7122 1.7122 2.4975 2.4975 2.6721 2.6721 2.7719 2.7719 3.4329 3.4329 3.5246 3.5246 5.8765 5.8765 7.4885 7.4885 8.2032 8.2032 9.1169 9.1169 9.2224 9.2224 9.3613 9.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3104 0.9614 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0053 -9.0053 -8.8972 -8.8972 1.7935 1.7935 1.9363 1.9363 2.2519 2.2519 2.7626 2.7626 3.1249 3.1249 3.2438 3.2438 6.2837 6.2837 7.4390 7.4390 7.7415 7.7415 9.0235 9.0235 9.3545 9.3545 9.6669 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8500 0.8500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3104-1.7104 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8483 -8.8483 -8.7897 -8.7897 1.3743 1.3743 1.5101 1.5101 2.4631 2.4631 2.7647 2.7647 2.9512 2.9512 3.0770 3.0770 6.8031 6.8031 7.3532 7.3532 7.4249 7.4249 8.7937 8.7937 9.5019 9.5019 10.2675 10.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9413 0.9413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3104-1.3287 ( 3848 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8486 -8.8486 -8.7895 -8.7895 1.3800 1.3800 1.5063 1.5063 2.4557 2.4557 2.7745 2.7745 2.9481 2.9481 3.0734 3.0734 6.8254 6.8254 7.3283 7.3283 7.4274 7.4274 8.8092 8.8092 9.4874 9.4874 10.2764 10.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3104-0.9470 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0059 -9.0059 -8.8966 -8.8966 1.7947 1.7947 1.9542 1.9542 2.2174 2.2174 2.7846 2.7846 3.1197 3.1197 3.2407 3.2407 6.2954 6.2954 7.4210 7.4210 7.7410 7.7410 9.0456 9.0456 9.3474 9.3474 9.6990 9.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3104-0.5654 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2062 -9.2062 -9.0521 -9.0521 1.6979 1.6979 2.5569 2.5569 2.6325 2.6325 2.7734 2.7734 3.4284 3.4284 3.5268 3.5268 5.8650 5.8650 7.4866 7.4866 8.2023 8.2023 9.1225 9.1225 9.2234 9.2234 9.3737 9.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1465 0.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0242-0.3673 ( 3870 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5994 -20.5994 -9.3383 -9.3383 -9.1605 -9.1605 1.4422 1.4422 2.4847 2.4847 3.2643 3.2643 3.2917 3.2917 3.6239 3.6239 3.7345 3.7345 5.5847 5.5847 7.5937 7.5937 8.6067 8.6067 8.9642 8.9642 9.1251 9.1252 9.4471 9.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0242 0.0143 ( 3878 PWs) bands (ev): -42.2591 -42.2591 -42.2254 -42.2254 -21.2104 -21.2104 -21.1112 -21.1112 -20.7352 -20.7352 -20.6338 -20.6338 -20.6048 -20.6048 -20.5956 -20.5956 -9.4121 -9.4121 -9.2237 -9.2237 1.3014 1.3014 2.3762 2.3762 3.6680 3.6680 3.7508 3.7508 3.7566 3.7566 3.8397 3.8397 5.3837 5.3837 7.6559 7.6559 8.9067 8.9067 8.9190 8.9190 9.0796 9.0796 9.3585 9.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0242 0.3960 ( 3887 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3363 -9.3363 -9.1626 -9.1626 1.4731 1.4731 2.4236 2.4236 3.2489 3.2489 3.3187 3.3187 3.6301 3.6301 3.7281 3.7281 5.6351 5.6351 7.5659 7.5659 8.5921 8.5921 8.9582 8.9582 9.1470 9.1470 9.4167 9.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0242 0.7777 ( 3871 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1468 -9.1468 -9.0091 -9.0091 1.8294 1.8294 2.2307 2.2307 2.4760 2.4760 2.6858 2.6858 3.4359 3.4359 3.5483 3.5483 5.9840 5.9840 7.4665 7.4665 8.0278 8.0278 8.9404 8.9404 9.1616 9.1616 9.6879 9.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4300 0.4300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0242-1.8941 ( 3863 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1995 -21.1995 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9407 -8.9407 -8.8524 -8.8524 1.4840 1.4840 1.6279 1.6279 2.3419 2.3419 2.7744 2.7744 3.2558 3.2558 3.3763 3.3763 6.4423 6.4423 7.4080 7.4080 7.5627 7.5627 8.6288 8.6288 9.4000 9.4000 10.3449 10.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0242-1.5124 ( 3842 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8456 -8.8456 -8.7904 -8.7904 1.2139 1.2139 1.3454 1.3454 2.4848 2.4848 2.7960 2.7960 3.1794 3.1794 3.3126 3.3126 6.9500 6.9500 7.1587 7.1587 7.3712 7.3712 8.5170 8.5170 9.4788 9.4788 10.6105 10.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0242-1.1307 ( 3870 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9420 -8.9420 -8.8511 -8.8511 1.5108 1.5108 1.6167 1.6167 2.2947 2.2947 2.8023 2.8023 3.2445 3.2445 3.3887 3.3887 6.4820 6.4820 7.3364 7.3364 7.5767 7.5767 8.6753 8.6753 9.3864 9.3864 10.3273 10.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0242-0.7490 ( 3874 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2223 -21.2223 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1492 -9.1492 -9.0066 -9.0066 1.7961 1.7961 2.3335 2.3335 2.3763 2.3763 2.7257 2.7257 3.4231 3.4231 3.5622 3.5622 5.9646 5.9646 7.4461 7.4461 8.0452 8.0452 8.9531 8.9531 9.1626 9.1626 9.7894 9.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7715 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3588-0.5510 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2054 -9.2054 -9.0529 -9.0529 1.7122 1.7122 2.4975 2.4975 2.6721 2.6721 2.7719 2.7719 3.4329 3.4329 3.5246 3.5246 5.8765 5.8765 7.4885 7.4885 8.2032 8.2032 9.1169 9.1169 9.2224 9.2224 9.3613 9.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3588-0.1693 ( 3887 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3363 -9.3363 -9.1626 -9.1626 1.4731 1.4731 2.4236 2.4236 3.2489 3.2489 3.3187 3.3187 3.6301 3.6301 3.7281 3.7281 5.6351 5.6351 7.5659 7.5659 8.5921 8.5921 8.9582 8.9582 9.1470 9.1470 9.4167 9.4168 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 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3588 0.2123 ( 3865 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5994 -20.5994 -9.3354 -9.3354 -9.1635 -9.1635 1.4920 1.4920 2.3840 2.3840 3.2774 3.2774 3.3030 3.3030 3.6296 3.6296 3.7285 3.7285 5.6584 5.6584 7.5587 7.5587 8.6061 8.6061 8.9619 8.9619 9.1197 9.1197 9.4251 9.4258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3588 0.5940 ( 3880 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2036 -9.2036 -9.0549 -9.0549 1.7506 1.7506 2.4026 2.4026 2.7151 2.7151 2.7689 2.7689 3.4439 3.4439 3.5190 3.5190 5.9043 5.9043 7.4934 7.4934 8.2054 8.2054 9.1019 9.1019 9.2237 9.2237 9.3319 9.3319 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 1.0000 1.0000 0.0946 0.0946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3588-2.0778 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0048 -9.0048 -8.8977 -8.8977 1.7946 1.7946 1.9111 1.9111 2.2984 2.2984 2.7319 2.7319 3.1356 3.1356 3.2439 3.2439 6.2647 6.2647 7.4570 7.4570 7.7531 7.7531 9.0010 9.0010 9.3605 9.3605 9.6469 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3588-1.6961 ( 3847 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8485 -8.8485 -8.7895 -8.7895 1.3743 1.3743 1.5077 1.5077 2.4760 2.4760 2.7538 2.7538 2.9515 2.9515 3.0782 3.0782 6.7795 6.7795 7.3806 7.3806 7.4169 7.4169 8.7973 8.7973 9.4905 9.4905 10.2634 10.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3588-1.3144 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8491 -8.8491 -8.7889 -8.7889 1.3891 1.3891 1.4977 1.4977 2.4576 2.4576 2.7784 2.7784 2.9436 2.9436 3.0695 3.0695 6.8316 6.8316 7.3181 7.3181 7.4270 7.4270 8.8354 8.8354 9.4552 9.4552 10.2828 10.2857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9321 0.9321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3588-0.9327 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0064 -9.0064 -8.8960 -8.8960 1.7983 1.7983 1.9469 1.9469 2.2197 2.2197 2.7866 2.7866 3.1243 3.1243 3.2363 3.2363 6.2927 6.2927 7.4149 7.4149 7.7509 7.7509 9.0534 9.0534 9.3448 9.3448 9.7294 9.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6934-0.7347 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0053 -9.0053 -8.8972 -8.8972 1.7935 1.7935 1.9363 1.9363 2.2519 2.2519 2.7626 2.7626 3.1249 3.1249 3.2438 3.2438 6.2837 6.2837 7.4390 7.4390 7.7415 7.7415 9.0235 9.0235 9.3545 9.3545 9.6669 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8500 0.8500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6934-0.3530 ( 3871 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1468 -9.1468 -9.0091 -9.0091 1.8294 1.8294 2.2307 2.2307 2.4760 2.4760 2.6858 2.6858 3.4359 3.4359 3.5483 3.5483 5.9840 5.9840 7.4665 7.4665 8.0278 8.0278 8.9404 8.9404 9.1616 9.1616 9.6879 9.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4300 0.4300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6934 0.0287 ( 3880 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2036 -9.2036 -9.0549 -9.0549 1.7506 1.7506 2.4026 2.4026 2.7151 2.7151 2.7689 2.7689 3.4439 3.4439 3.5190 3.5190 5.9043 5.9043 7.4934 7.4934 8.2054 8.2054 9.1019 9.1019 9.2237 9.2237 9.3319 9.3319 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 1.0000 1.0000 0.0946 0.0946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6934 0.4104 ( 3872 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1477 -9.1477 -9.0082 -9.0082 1.8289 1.8289 2.2361 2.2361 2.4598 2.4598 2.6968 2.6968 3.4297 3.4297 3.5550 3.5550 5.9785 5.9785 7.4705 7.4705 8.0707 8.0707 8.9173 8.9173 9.1676 9.1676 9.7193 9.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3587 0.3587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6934-2.2614 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0061 -9.0061 -8.8964 -8.8964 1.8079 1.8079 1.8909 1.8909 2.3015 2.3015 2.7367 2.7367 3.1485 3.1485 3.2314 3.2314 6.2586 6.2586 7.4402 7.4402 7.7779 7.7779 9.0197 9.0197 9.3543 9.3543 9.6700 9.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8387 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6934-1.8798 ( 3846 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7884 -8.7884 1.6282 1.6282 1.7234 1.7234 2.3790 2.3790 2.6025 2.6025 2.7696 2.7696 2.8577 2.8577 6.7050 6.7050 7.4550 7.4550 7.5148 7.5148 9.3600 9.3600 9.4885 9.4885 9.6398 9.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6359 0.6359 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6934-1.4981 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7767 -8.7767 -8.7518 -8.7518 1.5958 1.5958 1.7258 1.7258 2.2640 2.2640 2.3248 2.3248 2.7405 2.7405 2.8220 2.8220 7.0684 7.0684 7.3336 7.3336 7.4416 7.4416 9.3548 9.3548 9.5639 9.5639 10.0377 10.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8239 0.8239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6934-1.1164 ( 3862 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7883 -8.7883 1.6130 1.6130 1.7468 1.7468 2.3741 2.3741 2.6338 2.6338 2.7148 2.7148 2.8712 2.8712 6.7437 6.7437 7.4549 7.4549 7.4890 7.4890 9.4245 9.4245 9.4842 9.4842 9.6151 9.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6385 0.6385 0.1258 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6487 0.5510 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8483 -8.8483 -8.7897 -8.7897 1.3743 1.3743 1.5101 1.5101 2.4631 2.4631 2.7647 2.7647 2.9512 2.9512 3.0770 3.0770 6.8031 6.8031 7.3532 7.3532 7.4249 7.4249 8.7937 8.7937 9.5019 9.5019 10.2676 10.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9413 0.9413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6487 0.9327 ( 3863 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1995 -21.1995 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9407 -8.9407 -8.8524 -8.8524 1.4840 1.4840 1.6279 1.6279 2.3419 2.3419 2.7744 2.7744 3.2558 3.2558 3.3763 3.3763 6.4423 6.4423 7.4080 7.4080 7.5627 7.5627 8.6288 8.6288 9.4000 9.4000 10.3453 10.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6487 1.3144 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0048 -9.0048 -8.8977 -8.8977 1.7946 1.7946 1.9111 1.9111 2.2984 2.2984 2.7319 2.7319 3.1356 3.1356 3.2439 3.2439 6.2647 6.2647 7.4570 7.4570 7.7531 7.7531 9.0010 9.0010 9.3605 9.3605 9.6469 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6487 1.6961 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0061 -9.0061 -8.8964 -8.8964 1.8079 1.8079 1.8909 1.8909 2.3015 2.3015 2.7367 2.7367 3.1485 3.1485 3.2314 3.2314 6.2586 6.2586 7.4402 7.4402 7.7779 7.7779 9.0197 9.0197 9.3543 9.3543 9.6700 9.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8387 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6487-0.9757 ( 3867 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9431 -8.9431 -8.8499 -8.8499 1.5098 1.5098 1.5933 1.5933 2.3625 2.3625 2.7631 2.7631 3.2424 3.2424 3.3909 3.3909 6.4245 6.4245 7.3664 7.3664 7.6131 7.6131 8.6675 8.6675 9.3812 9.3812 10.3319 10.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6487-0.5940 ( 3844 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8495 -8.8495 -8.7885 -8.7885 1.3901 1.3901 1.4910 1.4910 2.4895 2.4895 2.7507 2.7507 2.9454 2.9454 3.0721 3.0721 6.7729 6.7729 7.3785 7.3785 7.4149 7.4149 8.8444 8.8444 9.4299 9.4299 10.2662 10.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6487-0.2123 ( 3835 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6776 -20.6776 -20.6442 -20.6442 -8.7764 -8.7764 -8.7520 -8.7520 1.5954 1.5954 1.7248 1.7248 2.2702 2.2702 2.3258 2.3258 2.7473 2.7473 2.8086 2.8086 7.0623 7.0623 7.3403 7.3403 7.4394 7.4394 9.3874 9.3874 9.5072 9.5072 10.0493 10.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8468 0.8468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.6487 0.1693 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7770 -8.7770 -8.7514 -8.7514 1.5965 1.5965 1.7272 1.7272 2.2566 2.2566 2.3214 2.3214 2.7373 2.7373 2.8349 2.8349 7.0786 7.0786 7.3232 7.3232 7.4443 7.4443 9.3270 9.3270 9.6308 9.6308 10.0168 10.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7940 0.7940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3141 0.3673 ( 3848 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8486 -8.8486 -8.7895 -8.7895 1.3800 1.3800 1.5063 1.5063 2.4557 2.4557 2.7745 2.7745 2.9481 2.9481 3.0734 3.0734 6.8254 6.8254 7.3283 7.3283 7.4274 7.4274 8.8092 8.8092 9.4874 9.4874 10.2764 10.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3141 0.7490 ( 3842 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8456 -8.8456 -8.7904 -8.7904 1.2139 1.2139 1.3454 1.3454 2.4848 2.4848 2.7960 2.7960 3.1794 3.1794 3.3126 3.3126 6.9500 6.9500 7.1587 7.1587 7.3712 7.3712 8.5170 8.5170 9.4788 9.4788 10.6105 10.6107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3141 1.1307 ( 3847 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8485 -8.8485 -8.7895 -8.7895 1.3743 1.3743 1.5077 1.5077 2.4760 2.4760 2.7538 2.7538 2.9515 2.9515 3.0782 3.0782 6.7795 6.7795 7.3806 7.3806 7.4169 7.4169 8.7973 8.7973 9.4905 9.4905 10.2634 10.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3141 1.5124 ( 3846 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7884 -8.7884 1.6282 1.6282 1.7234 1.7234 2.3790 2.3790 2.6025 2.6025 2.7696 2.7696 2.8577 2.8577 6.7050 6.7050 7.4550 7.4550 7.5148 7.5148 9.3600 9.3600 9.4885 9.4885 9.6398 9.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6359 0.6359 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3141-1.1594 ( 3844 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8495 -8.8495 -8.7885 -8.7885 1.3901 1.3901 1.4910 1.4910 2.4895 2.4895 2.7507 2.7507 2.9454 2.9454 3.0721 3.0721 6.7729 6.7729 7.3785 7.3785 7.4149 7.4149 8.8444 8.8444 9.4299 9.4299 10.2662 10.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3141-0.7777 ( 3847 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8470 -8.8470 -8.7890 -8.7890 1.2301 1.2301 1.3313 1.3313 2.4975 2.4975 2.7776 2.7776 3.1670 3.1670 3.3261 3.3261 6.8980 6.8980 7.2331 7.2331 7.3306 7.3306 8.5608 8.5608 9.4495 9.4495 10.6067 10.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3141-0.3960 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8496 -8.8496 -8.7884 -8.7884 1.3970 1.3970 1.4883 1.4883 2.4679 2.4679 2.7736 2.7736 2.9409 2.9409 3.0674 3.0674 6.8176 6.8176 7.3281 7.3281 7.4251 7.4251 8.8573 8.8573 9.4249 9.4249 10.2774 10.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9404 0.9404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3141-0.0143 ( 3862 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7883 -8.7883 1.6130 1.6130 1.7468 1.7468 2.3741 2.3741 2.6338 2.6338 2.7148 2.7148 2.8712 2.8712 6.7437 6.7437 7.4549 7.4549 7.4890 7.4890 9.4245 9.4245 9.4842 9.4842 9.6151 9.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6385 0.6385 0.1258 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9795 0.1837 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0059 -9.0059 -8.8966 -8.8966 1.7947 1.7947 1.9542 1.9542 2.2174 2.2174 2.7846 2.7846 3.1197 3.1197 3.2407 3.2407 6.2954 6.2954 7.4210 7.4210 7.7410 7.7410 9.0456 9.0456 9.3474 9.3474 9.6990 9.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9795 0.5654 ( 3870 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9420 -8.9420 -8.8511 -8.8511 1.5108 1.5108 1.6167 1.6167 2.2947 2.2947 2.8023 2.8023 3.2445 3.2445 3.3887 3.3887 6.4820 6.4820 7.3364 7.3364 7.5767 7.5767 8.6753 8.6753 9.3864 9.3864 10.3274 10.3274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9795 0.9470 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8491 -8.8491 -8.7889 -8.7889 1.3891 1.3891 1.4977 1.4977 2.4576 2.4576 2.7784 2.7784 2.9436 2.9436 3.0695 3.0695 6.8316 6.8316 7.3181 7.3181 7.4270 7.4270 8.8354 8.8354 9.4552 9.4552 10.2829 10.2829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9321 0.9321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9795 1.3287 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7767 -8.7767 -8.7518 -8.7518 1.5958 1.5958 1.7258 1.7258 2.2640 2.2640 2.3248 2.3248 2.7405 2.7405 2.8220 2.8220 7.0684 7.0684 7.3336 7.3336 7.4416 7.4416 9.3548 9.3548 9.5639 9.5639 10.0377 10.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8239 0.8239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9795-1.3431 ( 3835 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6776 -20.6776 -20.6442 -20.6442 -8.7764 -8.7764 -8.7520 -8.7520 1.5954 1.5954 1.7248 1.7248 2.2702 2.2702 2.3258 2.3258 2.7473 2.7473 2.8086 2.8086 7.0623 7.0623 7.3403 7.3403 7.4394 7.4394 9.3874 9.3874 9.5072 9.5072 10.0493 10.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8468 0.8468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9795-0.9614 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8496 -8.8496 -8.7884 -8.7884 1.3970 1.3970 1.4883 1.4883 2.4679 2.4679 2.7736 2.7736 2.9409 2.9409 3.0674 3.0674 6.8176 6.8176 7.3281 7.3281 7.4251 7.4251 8.8573 8.8573 9.4249 9.4249 10.2774 10.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9404 0.9404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9795-0.5797 ( 3862 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9430 -8.9430 -8.8501 -8.8501 1.5257 1.5257 1.5977 1.5977 2.3027 2.3027 2.7986 2.7986 3.2395 3.2395 3.3942 3.3942 6.4739 6.4739 7.3245 7.3245 7.5936 7.5936 8.6909 8.6909 9.3787 9.3787 10.3227 10.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9795-0.1980 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0064 -9.0064 -8.8960 -8.8960 1.7983 1.7983 1.9469 1.9469 2.2197 2.2197 2.7866 2.7866 3.1243 3.1243 3.2363 3.2363 6.2927 6.2927 7.4149 7.4149 7.7509 7.7509 9.0534 9.0534 9.3448 9.3448 9.7295 9.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6449 0.0000 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2062 -9.2062 -9.0521 -9.0521 1.6979 1.6979 2.5569 2.5569 2.6325 2.6325 2.7734 2.7734 3.4284 3.4284 3.5268 3.5268 5.8650 5.8650 7.4866 7.4866 8.2023 8.2023 9.1225 9.1225 9.2234 9.2234 9.3737 9.3737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1465 0.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6449 0.3817 ( 3874 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2223 -21.2223 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1492 -9.1492 -9.0066 -9.0066 1.7961 1.7961 2.3335 2.3335 2.3763 2.3763 2.7257 2.7257 3.4231 3.4231 3.5622 3.5622 5.9646 5.9646 7.4461 7.4461 8.0452 8.0452 8.9531 8.9531 9.1626 9.1626 9.7894 9.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7715 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6449 0.7634 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0064 -9.0064 -8.8960 -8.8960 1.7983 1.7983 1.9469 1.9469 2.2197 2.2197 2.7866 2.7866 3.1243 3.1243 3.2363 3.2363 6.2927 6.2927 7.4149 7.4149 7.7509 7.7509 9.0534 9.0534 9.3448 9.3448 9.7294 9.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6449 1.1451 ( 3862 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7883 -8.7883 1.6130 1.6130 1.7468 1.7468 2.3741 2.3741 2.6338 2.6338 2.7148 2.7148 2.8712 2.8712 6.7437 6.7437 7.4549 7.4549 7.4890 7.4890 9.4245 9.4245 9.4842 9.4842 9.6151 9.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6385 0.6385 0.1258 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6449-1.5267 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7770 -8.7770 -8.7514 -8.7514 1.5965 1.5965 1.7272 1.7272 2.2566 2.2566 2.3214 2.3214 2.7373 2.7373 2.8349 2.8349 7.0786 7.0786 7.3232 7.3232 7.4443 7.4443 9.3270 9.3270 9.6308 9.6308 10.0168 10.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7940 0.7940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6449-1.1451 ( 3862 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7883 -8.7883 1.6130 1.6130 1.7468 1.7468 2.3741 2.3741 2.6338 2.6338 2.7148 2.7148 2.8712 2.8712 6.7437 6.7437 7.4549 7.4549 7.4890 7.4890 9.4245 9.4245 9.4842 9.4842 9.6151 9.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6385 0.6385 0.1258 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6449-0.7634 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0064 -9.0064 -8.8960 -8.8960 1.7983 1.7983 1.9469 1.9469 2.2197 2.2197 2.7866 2.7866 3.1243 3.1243 3.2363 3.2363 6.2927 6.2927 7.4149 7.4149 7.7509 7.7509 9.0534 9.0534 9.3448 9.3448 9.7295 9.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6449-0.3817 ( 3874 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2223 -21.2223 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1492 -9.1492 -9.0066 -9.0066 1.7961 1.7961 2.3335 2.3335 2.3763 2.3763 2.7257 2.7257 3.4231 3.4231 3.5622 3.5622 5.9646 5.9646 7.4461 7.4461 8.0452 8.0452 8.9531 8.9531 9.1626 9.1626 9.7894 9.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7715 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6207-0.3673 ( 3876 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1483 -9.1483 -9.0075 -9.0075 1.8054 1.8054 2.2850 2.2850 2.4260 2.4260 2.7124 2.7124 3.4277 3.4277 3.5571 3.5571 5.9716 5.9716 7.4506 7.4506 8.0321 8.0321 8.9536 8.9536 9.1610 9.1611 9.7371 9.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7073 0.7073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6207 0.0143 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2054 -9.2054 -9.0529 -9.0529 1.7122 1.7122 2.4975 2.4975 2.6721 2.6721 2.7719 2.7719 3.4329 3.4329 3.5246 3.5246 5.8765 5.8765 7.4885 7.4885 8.2032 8.2032 9.1169 9.1169 9.2224 9.2224 9.3613 9.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6207 0.3960 ( 3872 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1489 -9.1489 -9.0069 -9.0069 1.8049 1.8049 2.2965 2.2965 2.4072 2.4072 2.7200 2.7200 3.4239 3.4239 3.5614 3.5614 5.9675 5.9675 7.4543 7.4543 8.0608 8.0608 8.9383 8.9383 9.1653 9.1653 9.8000 9.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6484 0.6484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6207 0.7777 ( 3870 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0065 -9.0065 -8.8960 -8.8960 1.8039 1.8039 1.9181 1.9181 2.2560 2.2560 2.7673 2.7673 3.1366 3.1366 3.2323 3.2323 6.2773 6.2773 7.4232 7.4232 7.7656 7.7656 9.0422 9.0422 9.3482 9.3482 9.7047 9.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6207-1.8941 ( 3854 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8517 -8.8517 -8.7883 -8.7883 1.6200 1.6200 1.7356 1.7356 2.3764 2.3764 2.6151 2.6151 2.7452 2.7452 2.8646 2.8646 6.7243 6.7243 7.4545 7.4545 7.5023 7.5023 9.3872 9.3872 9.4896 9.4896 9.6285 9.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6442 0.6442 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6207-1.5124 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7769 -8.7769 -8.7515 -8.7515 1.5963 1.5963 1.7268 1.7268 2.2587 2.2587 2.3226 2.3226 2.7377 2.7377 2.8316 2.8316 7.0754 7.0754 7.3264 7.3264 7.4436 7.4436 9.3340 9.3340 9.6116 9.6116 10.0236 10.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8024 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6207-1.1307 ( 3859 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7882 -8.7882 1.6103 1.6103 1.7513 1.7513 2.3732 2.3732 2.6470 2.6470 2.6967 2.6967 2.8739 2.8739 6.7518 6.7518 7.4555 7.4555 7.4830 7.4830 9.4537 9.4537 9.4693 9.4693 9.6090 9.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6275 0.6275 0.1833 0.1833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6207-0.7490 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0059 -9.0059 -8.8966 -8.8966 1.7947 1.7947 1.9542 1.9542 2.2174 2.2174 2.7846 2.7846 3.1197 3.1197 3.2407 3.2407 6.2954 6.2954 7.4210 7.4210 7.7410 7.7410 9.0456 9.0456 9.3474 9.3474 9.6990 9.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2861-0.5510 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2054 -9.2054 -9.0529 -9.0529 1.7122 1.7122 2.4975 2.4975 2.6721 2.6721 2.7719 2.7719 3.4329 3.4329 3.5246 3.5246 5.8765 5.8765 7.4885 7.4885 8.2032 8.2032 9.1169 9.1169 9.2224 9.2224 9.3613 9.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2861-0.1693 ( 3887 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3363 -9.3363 -9.1626 -9.1626 1.4731 1.4731 2.4236 2.4236 3.2489 3.2489 3.3187 3.3187 3.6301 3.6301 3.7281 3.7281 5.6351 5.6351 7.5659 7.5659 8.5921 8.5921 8.9582 8.9582 9.1470 9.1470 9.4167 9.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2861 0.2123 ( 3865 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5994 -20.5994 -9.3354 -9.3354 -9.1635 -9.1635 1.4920 1.4920 2.3840 2.3840 3.2774 3.2774 3.3030 3.3030 3.6296 3.6296 3.7285 3.7285 5.6584 5.6584 7.5587 7.5587 8.6061 8.6061 8.9619 8.9619 9.1197 9.1197 9.4250 9.4254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2861 0.5940 ( 3880 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2036 -9.2036 -9.0549 -9.0549 1.7506 1.7506 2.4026 2.4026 2.7151 2.7151 2.7689 2.7689 3.4439 3.4439 3.5190 3.5190 5.9043 5.9043 7.4934 7.4934 8.2054 8.2054 9.1019 9.1019 9.2237 9.2237 9.3319 9.3319 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 1.0000 1.0000 0.0946 0.0946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2861-2.0778 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0048 -9.0048 -8.8977 -8.8977 1.7946 1.7946 1.9111 1.9111 2.2984 2.2984 2.7319 2.7319 3.1356 3.1356 3.2439 3.2439 6.2647 6.2647 7.4570 7.4570 7.7531 7.7531 9.0010 9.0010 9.3605 9.3605 9.6469 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2861-1.6961 ( 3847 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8485 -8.8485 -8.7895 -8.7895 1.3743 1.3743 1.5077 1.5077 2.4760 2.4760 2.7538 2.7538 2.9515 2.9515 3.0782 3.0782 6.7795 6.7795 7.3806 7.3806 7.4169 7.4169 8.7973 8.7973 9.4905 9.4905 10.2634 10.2635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2861-1.3144 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8491 -8.8491 -8.7889 -8.7889 1.3891 1.3891 1.4977 1.4977 2.4576 2.4576 2.7784 2.7784 2.9436 2.9436 3.0695 3.0695 6.8316 6.8316 7.3181 7.3181 7.4270 7.4270 8.8354 8.8354 9.4552 9.4552 10.2829 10.2831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9321 0.9321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2861-0.9327 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0064 -9.0064 -8.8960 -8.8960 1.7983 1.7983 1.9469 1.9469 2.2197 2.2197 2.7866 2.7866 3.1243 3.1243 3.2363 3.2363 6.2927 6.2927 7.4149 7.4149 7.7509 7.7509 9.0534 9.0534 9.3448 9.3448 9.7295 9.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0485-0.7347 ( 3872 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1489 -9.1489 -9.0069 -9.0069 1.8049 1.8049 2.2965 2.2965 2.4072 2.4072 2.7200 2.7200 3.4239 3.4239 3.5614 3.5614 5.9675 5.9675 7.4543 7.4543 8.0608 8.0608 8.9383 8.9383 9.1653 9.1653 9.7999 9.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6484 0.6484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0485-0.3530 ( 3865 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5994 -20.5994 -9.3354 -9.3354 -9.1635 -9.1635 1.4920 1.4920 2.3840 2.3840 3.2774 3.2774 3.3030 3.3030 3.6296 3.6296 3.7285 3.7285 5.6584 5.6584 7.5587 7.5587 8.6061 8.6061 8.9619 8.9619 9.1197 9.1197 9.4250 9.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0485 0.0287 ( 3887 PWs) bands (ev): -42.2591 -42.2591 -42.2254 -42.2254 -21.2105 -21.2105 -21.1112 -21.1112 -20.7352 -20.7352 -20.6338 -20.6338 -20.6048 -20.6048 -20.5956 -20.5956 -9.4076 -9.4076 -9.2285 -9.2285 1.3752 1.3752 2.2456 2.2456 3.6758 3.6758 3.7481 3.7481 3.7587 3.7587 3.8314 3.8314 5.5298 5.5298 7.5548 7.5548 8.9000 8.9000 8.9124 8.9124 9.0853 9.0853 9.3697 9.3742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0485 0.4104 ( 3887 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3326 -9.3326 -9.1666 -9.1666 1.5456 1.5456 2.2923 2.2923 3.2564 3.2564 3.3365 3.3365 3.6399 3.6399 3.7180 3.7180 5.7323 5.7323 7.5152 7.5152 8.5855 8.5855 8.9536 8.9536 9.1561 9.1561 9.3787 9.3787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0206 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0485-2.2614 ( 3871 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1455 -9.1455 -9.0105 -9.0105 1.8574 1.8574 2.1858 2.1858 2.5148 2.5148 2.6570 2.6570 3.4432 3.4432 3.5404 3.5404 5.9946 5.9946 7.4844 7.4844 8.0356 8.0356 8.9207 8.9207 9.1638 9.1638 9.6512 9.6512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0485-1.8798 ( 3866 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9411 -8.9411 -8.8519 -8.8519 1.4821 1.4821 1.6202 1.6202 2.3713 2.3713 2.7563 2.7563 3.2548 3.2548 3.3773 3.3773 6.4196 6.4196 7.4155 7.4155 7.5821 7.5821 8.6252 8.6252 9.3978 9.3978 10.3480 10.3487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9696 0.9696 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0485-1.4981 ( 3829 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2367 -21.2367 -21.2210 -21.2210 -20.7628 -20.7628 -20.7448 -20.7448 -20.6735 -20.6735 -20.6228 -20.6228 -8.8463 -8.8463 -8.7897 -8.7897 1.2215 1.2215 1.3389 1.3389 2.4909 2.4909 2.7871 2.7871 3.1730 3.1730 3.3197 3.3197 6.9214 6.9214 7.1958 7.1958 7.3536 7.3536 8.5392 8.5392 9.4639 9.4639 10.6086 10.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0485-1.1164 ( 3862 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9430 -8.9430 -8.8501 -8.8501 1.5257 1.5257 1.5977 1.5977 2.3027 2.3027 2.7986 2.7986 3.2395 3.2395 3.3942 3.3942 6.4739 6.4739 7.3245 7.3245 7.5936 7.5936 8.6909 8.6909 9.3787 9.3787 10.3227 10.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3830-0.9184 ( 3870 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0065 -9.0065 -8.8960 -8.8960 1.8039 1.8039 1.9181 1.9181 2.2560 2.2560 2.7673 2.7673 3.1366 3.1366 3.2323 3.2323 6.2773 6.2773 7.4232 7.4232 7.7656 7.7656 9.0422 9.0422 9.3482 9.3482 9.7047 9.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3830-0.5367 ( 3880 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2036 -9.2036 -9.0549 -9.0549 1.7506 1.7506 2.4026 2.4026 2.7151 2.7151 2.7689 2.7689 3.4439 3.4439 3.5190 3.5190 5.9043 5.9043 7.4934 7.4934 8.2054 8.2054 9.1019 9.1019 9.2237 9.2237 9.3319 9.3319 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 1.0000 1.0000 0.0946 0.0946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3830-0.1550 ( 3887 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3326 -9.3326 -9.1666 -9.1666 1.5456 1.5456 2.2923 2.2923 3.2564 3.2564 3.3365 3.3365 3.6399 3.6399 3.7180 3.7180 5.7323 5.7323 7.5152 7.5152 8.5855 8.5855 8.9536 8.9536 9.1561 9.1561 9.3787 9.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0206 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3830 0.2267 ( 3875 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3317 -9.3317 -9.1675 -9.1675 1.5706 1.5706 2.2492 2.2492 3.2762 3.2762 3.3272 3.3272 3.6392 3.6392 3.7185 3.7185 5.7569 5.7569 7.5061 7.5061 8.5984 8.5984 8.9572 8.9572 9.1309 9.1309 9.3814 9.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3830-2.4451 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2016 -9.2016 -9.0569 -9.0569 1.7973 1.7973 2.3170 2.3170 2.7389 2.7389 2.7681 2.7681 3.4556 3.4556 3.5121 3.5121 5.9323 5.9323 7.4985 7.4985 8.2075 8.2075 9.0851 9.0851 9.2327 9.2327 9.2987 9.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0666 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3830-2.0634 ( 3861 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0049 -9.0049 -8.8976 -8.8976 1.7987 1.7987 1.8910 1.8910 2.3314 2.3314 2.7099 2.7099 3.1464 3.1464 3.2405 3.2405 6.2498 6.2498 7.4637 7.4637 7.7697 7.7697 8.9911 8.9911 9.3622 9.3622 9.6401 9.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3830-1.6817 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8490 -8.8490 -8.7890 -8.7890 1.3804 1.3804 1.5004 1.5004 2.4872 2.4872 2.7477 2.7477 2.9492 2.9492 3.0761 3.0761 6.7674 6.7674 7.4004 7.4004 7.4027 7.4027 8.8180 8.8180 9.4609 9.4609 10.2635 10.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3830-1.3001 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8496 -8.8496 -8.7884 -8.7884 1.3970 1.3970 1.4883 1.4883 2.4679 2.4679 2.7736 2.7736 2.9409 2.9409 3.0674 3.0674 6.8176 6.8176 7.3281 7.3281 7.4251 7.4251 8.8573 8.8573 9.4249 9.4249 10.2774 10.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9404 0.9404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9591 0.3673 ( 3854 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8517 -8.8517 -8.7883 -8.7883 1.6200 1.6200 1.7356 1.7356 2.3764 2.3764 2.6151 2.6151 2.7452 2.7452 2.8646 2.8646 6.7243 6.7243 7.4545 7.4545 7.5023 7.5023 9.3872 9.3872 9.4896 9.4896 9.6285 9.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6442 0.6442 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9591 0.7490 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0048 -9.0048 -8.8977 -8.8977 1.7946 1.7946 1.9111 1.9111 2.2984 2.2984 2.7319 2.7319 3.1356 3.1356 3.2439 3.2439 6.2647 6.2647 7.4570 7.4570 7.7531 7.7531 9.0010 9.0010 9.3605 9.3605 9.6469 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9591 1.1307 ( 3871 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1455 -9.1455 -9.0105 -9.0105 1.8574 1.8574 2.1858 2.1858 2.5148 2.5148 2.6570 2.6570 3.4432 3.4432 3.5404 3.5404 5.9946 5.9946 7.4844 7.4844 8.0356 8.0356 8.9207 8.9207 9.1638 9.1639 9.6512 9.6513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9591 1.5124 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2016 -9.2016 -9.0569 -9.0569 1.7973 1.7973 2.3170 2.3170 2.7389 2.7389 2.7681 2.7681 3.4556 3.4556 3.5121 3.5121 5.9323 5.9323 7.4985 7.4985 8.2075 8.2075 9.0851 9.0851 9.2327 9.2327 9.2987 9.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0666 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9591-1.1594 ( 3875 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1461 -9.1461 -9.0098 -9.0098 1.8573 1.8573 2.1869 2.1869 2.5050 2.5050 2.6657 2.6657 3.4381 3.4381 3.5458 3.5458 5.9908 5.9908 7.4864 7.4864 8.0677 8.0677 8.9031 8.9031 9.1681 9.1681 9.6601 9.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1481 0.1481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9591-0.7777 ( 3862 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0054 -9.0054 -8.8971 -8.8971 1.8052 1.8052 1.8818 1.8818 2.3325 2.3325 2.7119 2.7119 3.1521 3.1521 3.2350 3.2350 6.2473 6.2473 7.4565 7.4565 7.7801 7.7801 8.9988 8.9988 9.3596 9.3596 9.6476 9.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6113 0.6113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9591-0.3960 ( 3838 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7885 -8.7885 1.6321 1.6321 1.7178 1.7178 2.3801 2.3801 2.5980 2.5980 2.7790 2.7790 2.8547 2.8547 6.6972 6.6972 7.4554 7.4554 7.5198 7.5198 9.3501 9.3501 9.4874 9.4874 9.6439 9.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6304 0.6304 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.9591-0.0143 ( 3835 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6776 -20.6776 -20.6442 -20.6442 -8.7764 -8.7764 -8.7520 -8.7520 1.5954 1.5954 1.7248 1.7248 2.2702 2.2702 2.3258 2.3258 2.7473 2.7473 2.8086 2.8086 7.0623 7.0623 7.3403 7.3403 7.4394 7.4394 9.3874 9.3874 9.5072 9.5072 10.0493 10.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8468 0.8468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6245 0.1837 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7769 -8.7769 -8.7515 -8.7515 1.5963 1.5963 1.7268 1.7268 2.2587 2.2587 2.3226 2.3226 2.7377 2.7377 2.8316 2.8316 7.0754 7.0754 7.3264 7.3264 7.4436 7.4436 9.3340 9.3340 9.6116 9.6116 10.0236 10.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8024 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6245 0.5654 ( 3847 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8485 -8.8485 -8.7895 -8.7895 1.3743 1.3743 1.5077 1.5077 2.4760 2.4760 2.7538 2.7538 2.9515 2.9515 3.0782 3.0782 6.7795 6.7795 7.3806 7.3806 7.4169 7.4169 8.7973 8.7973 9.4905 9.4905 10.2634 10.2635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6245 0.9470 ( 3866 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9411 -8.9411 -8.8519 -8.8519 1.4821 1.4821 1.6202 1.6202 2.3713 2.3713 2.7563 2.7563 3.2548 3.2548 3.3773 3.3773 6.4196 6.4196 7.4155 7.4155 7.5821 7.5821 8.6252 8.6252 9.3978 9.3978 10.3069 10.3487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9696 0.9696 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6245 1.3287 ( 3861 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0049 -9.0049 -8.8976 -8.8976 1.7987 1.7987 1.8910 1.8910 2.3314 2.3314 2.7099 2.7099 3.1464 3.1464 3.2405 3.2405 6.2498 6.2498 7.4637 7.4637 7.7697 7.7697 8.9911 8.9911 9.3622 9.3622 9.6401 9.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6245-1.3431 ( 3862 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0054 -9.0054 -8.8971 -8.8971 1.8052 1.8052 1.8818 1.8818 2.3325 2.3325 2.7119 2.7119 3.1521 3.1521 3.2350 3.2350 6.2473 6.2473 7.4565 7.4565 7.7801 7.7801 8.9988 8.9988 9.3596 9.3596 9.6476 9.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6113 0.6113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6245-0.9614 ( 3860 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1995 -21.1995 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9421 -8.9421 -8.8509 -8.8509 1.4912 1.4912 1.6075 1.6075 2.3803 2.3803 2.7511 2.7511 3.2490 3.2490 3.3837 3.3837 6.4125 6.4125 7.3964 7.3964 7.6043 7.6043 8.6415 8.6415 9.3900 9.3900 10.3421 10.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6245-0.5797 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8490 -8.8490 -8.7890 -8.7890 1.3804 1.3804 1.5004 1.5004 2.4872 2.4872 2.7477 2.7477 2.9492 2.9492 3.0761 3.0761 6.7674 6.7674 7.4004 7.4004 7.4027 7.4027 8.8180 8.8180 9.4609 9.4609 10.2634 10.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6245-0.1980 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7767 -8.7767 -8.7518 -8.7518 1.5958 1.5958 1.7258 1.7258 2.2640 2.2640 2.3248 2.3248 2.7405 2.7405 2.8220 2.8220 7.0684 7.0684 7.3336 7.3336 7.4416 7.4416 9.3548 9.3548 9.5639 9.5639 10.0377 10.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8239 0.8239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2899 0.0000 ( 3859 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7882 -8.7882 1.6103 1.6103 1.7513 1.7513 2.3732 2.3732 2.6470 2.6470 2.6967 2.6967 2.8739 2.8739 6.7518 6.7518 7.4555 7.4555 7.4830 7.4830 9.4537 9.4537 9.4693 9.4693 9.6090 9.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6275 0.6275 0.1833 0.1833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2899 0.3817 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8491 -8.8491 -8.7889 -8.7889 1.3891 1.3891 1.4977 1.4977 2.4576 2.4576 2.7784 2.7784 2.9436 2.9436 3.0695 3.0695 6.8316 6.8316 7.3181 7.3181 7.4270 7.4270 8.8354 8.8354 9.4552 9.4552 10.2829 10.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9321 0.9321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2899 0.7634 ( 3829 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2367 -21.2367 -21.2210 -21.2210 -20.7628 -20.7628 -20.7448 -20.7448 -20.6735 -20.6735 -20.6228 -20.6228 -8.8463 -8.8463 -8.7897 -8.7897 1.2215 1.2215 1.3389 1.3389 2.4909 2.4909 2.7871 2.7871 3.1730 3.1730 3.3197 3.3197 6.9214 6.9214 7.1958 7.1958 7.3536 7.3536 8.5392 8.5392 9.4639 9.4639 10.6084 10.6087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2899 1.1451 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8490 -8.8490 -8.7890 -8.7890 1.3804 1.3804 1.5004 1.5004 2.4872 2.4872 2.7477 2.7477 2.9492 2.9492 3.0761 3.0761 6.7674 6.7674 7.4004 7.4004 7.4027 7.4027 8.8180 8.8180 9.4609 9.4609 10.2633 10.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2899-1.5267 ( 3838 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7885 -8.7885 1.6321 1.6321 1.7178 1.7178 2.3801 2.3801 2.5980 2.5980 2.7790 2.7790 2.8547 2.8547 6.6972 6.6972 7.4554 7.4554 7.5198 7.5198 9.3501 9.3501 9.4874 9.4874 9.6439 9.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6304 0.6304 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2899-1.1451 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8490 -8.8490 -8.7890 -8.7890 1.3804 1.3804 1.5004 1.5004 2.4872 2.4872 2.7477 2.7477 2.9492 2.9492 3.0761 3.0761 6.7674 6.7674 7.4004 7.4004 7.4027 7.4027 8.8180 8.8180 9.4609 9.4609 10.2633 10.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2899-0.7634 ( 3829 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2367 -21.2367 -21.2210 -21.2210 -20.7628 -20.7628 -20.7448 -20.7448 -20.6735 -20.6735 -20.6228 -20.6228 -8.8463 -8.8463 -8.7897 -8.7897 1.2215 1.2215 1.3389 1.3389 2.4909 2.4909 2.7871 2.7871 3.1730 3.1730 3.3197 3.3197 6.9214 6.9214 7.1958 7.1958 7.3536 7.3536 8.5392 8.5392 9.4639 9.4639 10.6084 10.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2899-0.3817 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8491 -8.8491 -8.7889 -8.7889 1.3891 1.3891 1.4977 1.4977 2.4576 2.4576 2.7784 2.7784 2.9436 2.9436 3.0695 3.0695 6.8316 6.8316 7.3181 7.3181 7.4270 7.4270 8.8354 8.8354 9.4552 9.4552 10.2830 10.2866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9321 0.9321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9553-0.1837 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0059 -9.0059 -8.8966 -8.8966 1.7947 1.7947 1.9542 1.9542 2.2174 2.2174 2.7846 2.7846 3.1197 3.1197 3.2407 3.2407 6.2954 6.2954 7.4210 7.4210 7.7410 7.7410 9.0456 9.0456 9.3474 9.3474 9.6990 9.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9553 0.1980 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0064 -9.0064 -8.8960 -8.8960 1.7983 1.7983 1.9469 1.9469 2.2197 2.2197 2.7866 2.7866 3.1243 3.1243 3.2363 3.2363 6.2927 6.2927 7.4149 7.4149 7.7509 7.7509 9.0534 9.0534 9.3448 9.3448 9.7295 9.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9553 0.5797 ( 3862 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9430 -8.9430 -8.8501 -8.8501 1.5257 1.5257 1.5977 1.5977 2.3027 2.3027 2.7986 2.7986 3.2395 3.2395 3.3942 3.3942 6.4739 6.4739 7.3245 7.3245 7.5936 7.5936 8.6909 8.6909 9.3787 9.3787 10.3227 10.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9553 0.9614 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8496 -8.8496 -8.7884 -8.7884 1.3970 1.3970 1.4883 1.4883 2.4679 2.4679 2.7736 2.7736 2.9409 2.9409 3.0674 3.0674 6.8176 6.8176 7.3281 7.3281 7.4251 7.4251 8.8573 8.8573 9.4249 9.4249 10.2774 10.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9404 0.9404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9553-1.7104 ( 3835 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6776 -20.6776 -20.6442 -20.6442 -8.7764 -8.7764 -8.7520 -8.7520 1.5954 1.5954 1.7248 1.7248 2.2702 2.2702 2.3258 2.3258 2.7473 2.7473 2.8086 2.8086 7.0623 7.0623 7.3403 7.3403 7.4394 7.4394 9.3874 9.3874 9.5072 9.5072 10.0493 10.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8468 0.8468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9553-1.3287 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7767 -8.7767 -8.7518 -8.7518 1.5958 1.5958 1.7258 1.7258 2.2640 2.2640 2.3248 2.3248 2.7405 2.7405 2.8220 2.8220 7.0684 7.0684 7.3336 7.3336 7.4416 7.4416 9.3548 9.3548 9.5639 9.5639 10.0377 10.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8239 0.8239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9553-0.9470 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8491 -8.8491 -8.7889 -8.7889 1.3891 1.3891 1.4977 1.4977 2.4576 2.4576 2.7784 2.7784 2.9436 2.9436 3.0695 3.0695 6.8316 6.8316 7.3181 7.3181 7.4270 7.4270 8.8354 8.8354 9.4552 9.4552 10.2828 10.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9321 0.9321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9553-0.5654 ( 3870 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9420 -8.9420 -8.8511 -8.8511 1.5108 1.5108 1.6167 1.6167 2.2947 2.2947 2.8023 2.8023 3.2445 3.2445 3.3887 3.3887 6.4820 6.4820 7.3364 7.3364 7.5767 7.5767 8.6753 8.6753 9.3864 9.3864 10.3274 10.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9311-0.5510 ( 3870 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9410 -8.9410 -8.8520 -8.8520 1.4950 1.4950 1.6275 1.6275 2.3105 2.3105 2.7929 2.7929 3.2513 3.2513 3.3812 3.3812 6.4684 6.4684 7.3720 7.3720 7.5632 7.5632 8.6497 8.6497 9.3953 9.3953 10.3364 10.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9311-0.1693 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0053 -9.0053 -8.8972 -8.8972 1.7935 1.7935 1.9363 1.9363 2.2519 2.2519 2.7626 2.7626 3.1249 3.1249 3.2438 3.2438 6.2837 6.2837 7.4390 7.4390 7.7415 7.7415 9.0235 9.0235 9.3545 9.3545 9.6669 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8500 0.8500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9311 0.2123 ( 3870 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0065 -9.0065 -8.8960 -8.8960 1.8039 1.8039 1.9181 1.9181 2.2560 2.2560 2.7673 2.7673 3.1366 3.1366 3.2323 3.2323 6.2773 6.2773 7.4232 7.4232 7.7656 7.7656 9.0422 9.0422 9.3482 9.3482 9.7047 9.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9311 0.5940 ( 3860 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9434 -8.9434 -8.8496 -8.8496 1.5275 1.5275 1.5856 1.5856 2.3302 2.3302 2.7831 2.7831 3.2387 3.2387 3.3950 3.3950 6.4496 6.4496 7.3382 7.3382 7.6077 7.6077 8.6877 8.6877 9.3765 9.3765 10.3247 10.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9311-2.0778 ( 3836 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2360 -21.2360 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6771 -20.6771 -20.6275 -20.6275 -8.8498 -8.8498 -8.7883 -8.7883 1.3978 1.3978 1.4852 1.4852 2.4812 2.4812 2.7619 2.7619 2.9419 2.9419 3.0685 3.0685 6.7931 6.7931 7.3517 7.3517 7.4217 7.4217 8.8612 8.8612 9.4147 9.4147 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9311-1.6961 ( 3838 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7763 -8.7763 -8.7521 -8.7521 1.5952 1.5952 1.7244 1.7244 2.2731 2.2731 2.3257 2.3257 2.7524 2.7524 2.8009 2.8009 7.0599 7.0599 7.3429 7.3429 7.4383 7.4383 9.4147 9.4147 9.4705 9.4705 10.0536 10.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8566 0.8566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9311-1.3144 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7769 -8.7769 -8.7515 -8.7515 1.5963 1.5963 1.7268 1.7268 2.2587 2.2587 2.3226 2.3226 2.7377 2.7377 2.8316 2.8316 7.0754 7.0754 7.3264 7.3264 7.4436 7.4436 9.3340 9.3340 9.6116 9.6116 10.0236 10.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8024 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9311-0.9327 ( 3848 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8486 -8.8486 -8.7895 -8.7895 1.3800 1.3800 1.5063 1.5063 2.4557 2.4557 2.7745 2.7745 2.9481 2.9481 3.0734 3.0734 6.8254 6.8254 7.3283 7.3283 7.4274 7.4274 8.8092 8.8092 9.4874 9.4874 10.2765 10.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5965-0.7347 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0053 -9.0053 -8.8972 -8.8972 1.7935 1.7935 1.9363 1.9363 2.2519 2.2519 2.7626 2.7626 3.1249 3.1249 3.2438 3.2438 6.2837 6.2837 7.4390 7.4390 7.7415 7.7415 9.0235 9.0235 9.3545 9.3545 9.6669 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8500 0.8500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5965-0.3530 ( 3871 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1468 -9.1468 -9.0091 -9.0091 1.8294 1.8294 2.2307 2.2307 2.4760 2.4760 2.6858 2.6858 3.4359 3.4359 3.5483 3.5483 5.9840 5.9840 7.4665 7.4665 8.0278 8.0278 8.9404 8.9404 9.1616 9.1616 9.6880 9.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4300 0.4300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5965 0.0287 ( 3880 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2036 -9.2036 -9.0549 -9.0549 1.7506 1.7506 2.4026 2.4026 2.7151 2.7151 2.7689 2.7689 3.4439 3.4439 3.5190 3.5190 5.9043 5.9043 7.4934 7.4934 8.2054 8.2054 9.1019 9.1019 9.2237 9.2237 9.3319 9.3319 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 1.0000 1.0000 0.0946 0.0946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5965 0.4104 ( 3872 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1477 -9.1477 -9.0082 -9.0082 1.8289 1.8289 2.2361 2.2361 2.4598 2.4598 2.6968 2.6968 3.4297 3.4297 3.5550 3.5550 5.9785 5.9785 7.4705 7.4705 8.0707 8.0707 8.9173 8.9173 9.1676 9.1676 9.7193 9.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3587 0.3587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5965-2.2614 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0061 -9.0061 -8.8964 -8.8964 1.8079 1.8079 1.8909 1.8909 2.3015 2.3015 2.7367 2.7367 3.1485 3.1485 3.2314 3.2314 6.2586 6.2586 7.4402 7.4402 7.7779 7.7779 9.0197 9.0197 9.3543 9.3543 9.6700 9.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8387 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5965-1.8798 ( 3846 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7884 -8.7884 1.6282 1.6282 1.7234 1.7234 2.3790 2.3790 2.6025 2.6025 2.7696 2.7696 2.8577 2.8577 6.7050 6.7050 7.4550 7.4550 7.5148 7.5148 9.3600 9.3600 9.4885 9.4885 9.6398 9.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6359 0.6359 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5965-1.4981 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7767 -8.7767 -8.7518 -8.7518 1.5958 1.5958 1.7258 1.7258 2.2640 2.2640 2.3248 2.3248 2.7405 2.7405 2.8220 2.8220 7.0684 7.0684 7.3336 7.3336 7.4416 7.4416 9.3548 9.3548 9.5639 9.5639 10.0377 10.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8239 0.8239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5965-1.1164 ( 3862 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7883 -8.7883 1.6130 1.6130 1.7468 1.7468 2.3741 2.3741 2.6338 2.6338 2.7148 2.7148 2.8712 2.8712 6.7437 6.7437 7.4549 7.4549 7.4890 7.4890 9.4245 9.4245 9.4842 9.4842 9.6151 9.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6385 0.6385 0.1258 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.9184 ( 3870 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0065 -9.0065 -8.8960 -8.8960 1.8039 1.8039 1.9181 1.9181 2.2560 2.2560 2.7673 2.7673 3.1366 3.1366 3.2323 3.2323 6.2773 6.2773 7.4232 7.4232 7.7656 7.7656 9.0422 9.0422 9.3482 9.3482 9.7047 9.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9476 0.9476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.5367 ( 3880 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2036 -9.2036 -9.0549 -9.0549 1.7506 1.7506 2.4026 2.4026 2.7151 2.7151 2.7689 2.7689 3.4439 3.4439 3.5190 3.5190 5.9043 5.9043 7.4934 7.4934 8.2054 8.2054 9.1019 9.1019 9.2237 9.2237 9.3319 9.3319 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 1.0000 1.0000 0.0946 0.0946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.1550 ( 3887 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3326 -9.3326 -9.1666 -9.1666 1.5456 1.5456 2.2923 2.2923 3.2564 3.2564 3.3365 3.3365 3.6399 3.6399 3.7180 3.7180 5.7323 5.7323 7.5152 7.5152 8.5855 8.5855 8.9536 8.9536 9.1561 9.1561 9.3787 9.3787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0206 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619 0.2267 ( 3875 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3317 -9.3317 -9.1675 -9.1675 1.5706 1.5706 2.2492 2.2492 3.2762 3.2762 3.3272 3.3272 3.6392 3.6392 3.7185 3.7185 5.7569 5.7569 7.5061 7.5061 8.5984 8.5984 8.9572 8.9572 9.1309 9.1309 9.3814 9.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-2.4451 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2016 -9.2016 -9.0569 -9.0569 1.7973 1.7973 2.3170 2.3170 2.7389 2.7389 2.7681 2.7681 3.4556 3.4556 3.5121 3.5121 5.9323 5.9323 7.4985 7.4985 8.2075 8.2075 9.0851 9.0851 9.2327 9.2327 9.2987 9.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0666 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-2.0634 ( 3861 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0049 -9.0049 -8.8976 -8.8976 1.7987 1.7987 1.8910 1.8910 2.3314 2.3314 2.7099 2.7099 3.1464 3.1464 3.2405 3.2405 6.2498 6.2498 7.4637 7.4637 7.7697 7.7697 8.9911 8.9911 9.3622 9.3622 9.6401 9.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-1.6817 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8490 -8.8490 -8.7890 -8.7890 1.3804 1.3804 1.5004 1.5004 2.4872 2.4872 2.7477 2.7477 2.9492 2.9492 3.0761 3.0761 6.7674 6.7674 7.4004 7.4004 7.4027 7.4027 8.8180 8.8180 9.4609 9.4609 10.2633 10.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-1.3001 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8496 -8.8496 -8.7884 -8.7884 1.3970 1.3970 1.4883 1.4883 2.4679 2.4679 2.7736 2.7736 2.9409 2.9409 3.0674 3.0674 6.8176 6.8176 7.3281 7.3281 7.4251 7.4251 8.8573 8.8573 9.4249 9.4249 10.2774 10.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9404 0.9404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0727-1.1020 ( 3860 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9434 -8.9434 -8.8496 -8.8496 1.5275 1.5275 1.5856 1.5856 2.3302 2.3302 2.7831 2.7831 3.2387 3.2387 3.3950 3.3950 6.4496 6.4496 7.3382 7.3382 7.6077 7.6077 8.6877 8.6877 9.3765 9.3765 10.3248 10.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0727-0.7204 ( 3872 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1477 -9.1477 -9.0082 -9.0082 1.8289 1.8289 2.2361 2.2361 2.4598 2.4598 2.6968 2.6968 3.4297 3.4297 3.5550 3.5550 5.9785 5.9785 7.4705 7.4705 8.0707 8.0707 8.9173 8.9173 9.1676 9.1676 9.7193 9.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3587 0.3587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0727-0.3387 ( 3875 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1241 -21.1241 -20.7374 -20.7374 -20.6561 -20.6561 -20.6160 -20.6160 -20.5995 -20.5995 -9.3317 -9.3317 -9.1675 -9.1675 1.5706 1.5706 2.2492 2.2492 3.2762 3.2762 3.3272 3.3272 3.6392 3.6392 3.7185 3.7185 5.7569 5.7569 7.5061 7.5061 8.5984 8.5984 8.9572 8.9572 9.1309 9.1309 9.3814 9.3815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0727 0.0430 ( 3875 PWs) bands (ev): -42.2591 -42.2591 -42.2254 -42.2254 -21.2104 -21.2104 -21.1111 -21.1111 -20.7352 -20.7352 -20.6338 -20.6338 -20.6048 -20.6048 -20.5956 -20.5956 -9.4029 -9.4029 -9.2335 -9.2335 1.4741 1.4741 2.0938 2.0938 3.6859 3.6859 3.7375 3.7375 3.7691 3.7691 3.8207 3.8207 5.6852 5.6852 7.4399 7.4399 8.8936 8.8936 8.9062 8.9062 9.0920 9.0920 9.3816 9.3842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8420 0.8420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0727-2.6288 ( 3879 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3295 -9.3295 -9.1698 -9.1698 1.6223 1.6223 2.1730 2.1730 3.2649 3.2649 3.3456 3.3456 3.6484 3.6484 3.7091 3.7091 5.8118 5.8118 7.4717 7.4717 8.5840 8.5840 8.9516 8.9516 9.1631 9.1631 9.3444 9.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3398 0.3398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0727-2.2471 ( 3870 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1452 -9.1452 -9.0108 -9.0108 1.8708 1.8708 2.1668 2.1668 2.5288 2.5288 2.6456 2.6456 3.4443 3.4443 3.5392 3.5392 5.9974 5.9974 7.4927 7.4927 8.0525 8.0525 8.9049 8.9049 9.1665 9.1665 9.6384 9.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0989 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0727-1.8654 ( 3860 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1995 -21.1995 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9421 -8.9421 -8.8509 -8.8509 1.4912 1.4912 1.6075 1.6075 2.3803 2.3803 2.7511 2.7511 3.2490 3.2490 3.3837 3.3837 6.4125 6.4125 7.3964 7.3964 7.6043 7.6043 8.6415 8.6415 9.3900 9.3900 10.3068 10.3423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0727-1.4837 ( 3847 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8470 -8.8470 -8.7890 -8.7890 1.2301 1.2301 1.3313 1.3313 2.4975 2.4975 2.7776 2.7776 3.1670 3.1670 3.3261 3.3261 6.8980 6.8980 7.2331 7.2331 7.3306 7.3306 8.5608 8.5608 9.4495 9.4495 10.6067 10.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2694 0.1837 ( 3836 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2360 -21.2360 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6771 -20.6771 -20.6275 -20.6275 -8.8498 -8.8498 -8.7883 -8.7883 1.3978 1.3978 1.4852 1.4852 2.4812 2.4812 2.7619 2.7619 2.9419 2.9419 3.0685 3.0685 6.7931 6.7931 7.3517 7.3517 7.4217 7.4217 8.8612 8.8612 9.4147 9.4147 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2694 0.5654 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0061 -9.0061 -8.8964 -8.8964 1.8079 1.8079 1.8909 1.8909 2.3015 2.3015 2.7367 2.7367 3.1485 3.1485 3.2314 3.2314 6.2586 6.2586 7.4402 7.4402 7.7779 7.7779 9.0197 9.0197 9.3543 9.3543 9.6700 9.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8387 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2694 0.9470 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2016 -9.2016 -9.0569 -9.0569 1.7973 1.7973 2.3170 2.3170 2.7389 2.7389 2.7681 2.7681 3.4556 3.4556 3.5121 3.5121 5.9323 5.9323 7.4985 7.4985 8.2075 8.2075 9.0851 9.0851 9.2327 9.2327 9.2987 9.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0666 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2694 1.3287 ( 3879 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3295 -9.3295 -9.1698 -9.1698 1.6223 1.6223 2.1730 2.1730 3.2649 3.2649 3.3456 3.3456 3.6484 3.6484 3.7091 3.7091 5.8118 5.8118 7.4717 7.4717 8.5840 8.5840 8.9516 8.9516 9.1631 9.1631 9.3444 9.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3398 0.3398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2694-1.3431 ( 3880 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3292 -9.3292 -9.1702 -9.1702 1.6365 1.6365 2.1518 2.1518 3.2718 3.2718 3.3425 3.3425 3.6481 3.6481 3.7094 3.7094 5.8225 5.8225 7.4673 7.4673 8.5891 8.5891 8.9530 8.9530 9.1533 9.1533 9.3441 9.3441 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 1.0000 1.0000 0.4152 0.4152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2694-0.9614 ( 3878 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2008 -9.2008 -9.0577 -9.0577 1.8206 1.8206 2.2799 2.2799 2.7450 2.7450 2.7694 2.7694 3.4610 3.4610 3.5086 3.5086 5.9439 5.9439 7.5008 7.5008 8.2083 8.2083 9.0777 9.0777 9.2425 9.2425 9.2796 9.2796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0570 0.0570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2694-0.5797 ( 3862 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0054 -9.0054 -8.8971 -8.8971 1.8052 1.8052 1.8818 1.8818 2.3325 2.3325 2.7119 2.7119 3.1521 3.1521 3.2350 3.2350 6.2473 6.2473 7.4565 7.4565 7.7801 7.7801 8.9988 8.9988 9.3596 9.3596 9.6476 9.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6113 0.6113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.2694-0.1980 ( 3844 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8495 -8.8495 -8.7885 -8.7885 1.3901 1.3901 1.4910 1.4910 2.4895 2.4895 2.7507 2.7507 2.9454 2.9454 3.0721 3.0721 6.7729 6.7729 7.3785 7.3785 7.4149 7.4149 8.8444 8.8444 9.4299 9.4299 10.2663 10.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9348 0.0000 ( 3838 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7763 -8.7763 -8.7521 -8.7521 1.5952 1.5952 1.7244 1.7244 2.2731 2.2731 2.3257 2.3257 2.7524 2.7524 2.8009 2.8009 7.0599 7.0599 7.3429 7.3429 7.4383 7.4383 9.4147 9.4147 9.4705 9.4705 10.0536 10.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8566 0.8566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9348 0.3817 ( 3846 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7884 -8.7884 1.6282 1.6282 1.7234 1.7234 2.3790 2.3790 2.6025 2.6025 2.7696 2.7696 2.8577 2.8577 6.7050 6.7050 7.4550 7.4550 7.5148 7.5148 9.3600 9.3600 9.4885 9.4885 9.6398 9.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6359 0.6359 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9348 0.7634 ( 3861 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0049 -9.0049 -8.8976 -8.8976 1.7987 1.7987 1.8910 1.8910 2.3314 2.3314 2.7099 2.7099 3.1464 3.1464 3.2405 3.2405 6.2498 6.2498 7.4637 7.4637 7.7697 7.7697 8.9911 8.9911 9.3622 9.3622 9.6401 9.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9348 1.1451 ( 3870 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1452 -9.1452 -9.0108 -9.0108 1.8708 1.8708 2.1668 2.1668 2.5288 2.5288 2.6456 2.6456 3.4443 3.4443 3.5392 3.5392 5.9974 5.9974 7.4927 7.4927 8.0525 8.0525 8.9049 8.9049 9.1665 9.1665 9.6384 9.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0989 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9348-1.5267 ( 3878 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2008 -9.2008 -9.0577 -9.0577 1.8206 1.8206 2.2799 2.2799 2.7450 2.7450 2.7694 2.7694 3.4610 3.4610 3.5086 3.5086 5.9439 5.9439 7.5008 7.5008 8.2083 8.2083 9.0777 9.0777 9.2425 9.2425 9.2796 9.2796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0570 0.0570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9348-1.1451 ( 3870 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1452 -9.1452 -9.0108 -9.0108 1.8708 1.8708 2.1668 2.1668 2.5288 2.5288 2.6456 2.6456 3.4443 3.4443 3.5392 3.5392 5.9974 5.9974 7.4927 7.4927 8.0525 8.0525 8.9049 8.9049 9.1665 9.1665 9.6384 9.6385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0989 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9348-0.7634 ( 3861 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0049 -9.0049 -8.8976 -8.8976 1.7987 1.7987 1.8910 1.8910 2.3314 2.3314 2.7099 2.7099 3.1464 3.1464 3.2405 3.2405 6.2498 6.2498 7.4637 7.4637 7.7697 7.7697 8.9911 8.9911 9.3622 9.3622 9.6401 9.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.9348-0.3817 ( 3846 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7884 -8.7884 1.6282 1.6282 1.7234 1.7234 2.3790 2.3790 2.6025 2.6025 2.7696 2.7696 2.8577 2.8577 6.7050 6.7050 7.4550 7.4550 7.5148 7.5148 9.3600 9.3600 9.4885 9.4885 9.6398 9.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6359 0.6359 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6003-0.1837 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7769 -8.7769 -8.7515 -8.7515 1.5963 1.5963 1.7268 1.7268 2.2587 2.2587 2.3226 2.3226 2.7377 2.7377 2.8316 2.8316 7.0754 7.0754 7.3264 7.3264 7.4436 7.4436 9.3340 9.3340 9.6116 9.6116 10.0236 10.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8024 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6003 0.1980 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7767 -8.7767 -8.7518 -8.7518 1.5958 1.5958 1.7258 1.7258 2.2640 2.2640 2.3248 2.3248 2.7405 2.7405 2.8220 2.8220 7.0684 7.0684 7.3336 7.3336 7.4416 7.4416 9.3548 9.3548 9.5639 9.5639 10.0377 10.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8239 0.8239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6003 0.5797 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8490 -8.8490 -8.7890 -8.7890 1.3804 1.3804 1.5004 1.5004 2.4872 2.4872 2.7477 2.7477 2.9492 2.9492 3.0761 3.0761 6.7674 6.7674 7.4004 7.4004 7.4027 7.4027 8.8180 8.8180 9.4609 9.4609 10.2633 10.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9898 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6003 0.9614 ( 3860 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2340 -21.2340 -21.1995 -21.1995 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9421 -8.9421 -8.8509 -8.8509 1.4912 1.4912 1.6075 1.6075 2.3803 2.3803 2.7511 2.7511 3.2490 3.2490 3.3837 3.3837 6.4125 6.4125 7.3964 7.3964 7.6043 7.6043 8.6415 8.6415 9.3900 9.3900 10.3068 10.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6003-1.7104 ( 3862 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0054 -9.0054 -8.8971 -8.8971 1.8052 1.8052 1.8818 1.8818 2.3325 2.3325 2.7119 2.7119 3.1521 3.1521 3.2350 3.2350 6.2473 6.2473 7.4565 7.4565 7.7801 7.7801 8.9988 8.9988 9.3596 9.3596 9.6476 9.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6113 0.6113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6003-1.3287 ( 3861 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7523 -20.7523 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0049 -9.0049 -8.8976 -8.8976 1.7987 1.7987 1.8910 1.8910 2.3314 2.3314 2.7099 2.7099 3.1464 3.1464 3.2405 3.2405 6.2498 6.2498 7.4637 7.4637 7.7697 7.7697 8.9911 8.9911 9.3622 9.3622 9.6401 9.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6003-0.9470 ( 3866 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9411 -8.9411 -8.8519 -8.8519 1.4821 1.4821 1.6202 1.6202 2.3713 2.3713 2.7563 2.7563 3.2548 3.2548 3.3773 3.3773 6.4196 6.4196 7.4155 7.4155 7.5821 7.5821 8.6252 8.6252 9.3978 9.3978 10.3072 10.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9696 0.9696 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6003-0.5654 ( 3847 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8485 -8.8485 -8.7895 -8.7895 1.3743 1.3743 1.5077 1.5077 2.4760 2.4760 2.7538 2.7538 2.9515 2.9515 3.0782 3.0782 6.7795 6.7795 7.3806 7.3806 7.4169 7.4169 8.7973 8.7973 9.4905 9.4905 10.2635 10.2635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2657-0.3673 ( 3848 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8486 -8.8486 -8.7895 -8.7895 1.3800 1.3800 1.5063 1.5063 2.4557 2.4557 2.7745 2.7745 2.9481 2.9481 3.0734 3.0734 6.8254 6.8254 7.3283 7.3283 7.4274 7.4274 8.8092 8.8092 9.4874 9.4874 10.2764 10.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2657 0.0143 ( 3862 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8518 -8.8518 -8.7883 -8.7883 1.6130 1.6130 1.7468 1.7468 2.3741 2.3741 2.6338 2.6338 2.7148 2.7148 2.8712 2.8712 6.7437 6.7437 7.4549 7.4549 7.4890 7.4890 9.4245 9.4245 9.4842 9.4842 9.6151 9.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6385 0.6385 0.1258 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2657 0.3960 ( 3845 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8496 -8.8496 -8.7884 -8.7884 1.3970 1.3970 1.4883 1.4883 2.4679 2.4679 2.7736 2.7736 2.9409 2.9409 3.0674 3.0674 6.8176 6.8176 7.3281 7.3281 7.4251 7.4251 8.8573 8.8573 9.4249 9.4249 10.2774 10.2775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9404 0.9404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2657 0.7777 ( 3847 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8470 -8.8470 -8.7890 -8.7890 1.2301 1.2301 1.3313 1.3313 2.4975 2.4975 2.7776 2.7776 3.1670 3.1670 3.3261 3.3261 6.8980 6.8980 7.2331 7.2331 7.3306 7.3306 8.5608 8.5608 9.4495 9.4495 10.6069 10.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2657-1.8941 ( 3844 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8495 -8.8495 -8.7885 -8.7885 1.3901 1.3901 1.4910 1.4910 2.4895 2.4895 2.7507 2.7507 2.9454 2.9454 3.0721 3.0721 6.7729 6.7729 7.3785 7.3785 7.4149 7.4149 8.8444 8.8444 9.4299 9.4299 10.2662 10.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2657-1.5124 ( 3846 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7884 -8.7884 1.6282 1.6282 1.7234 1.7234 2.3790 2.3790 2.6025 2.6025 2.7696 2.7696 2.8577 2.8577 6.7050 6.7050 7.4550 7.4550 7.5148 7.5148 9.3600 9.3600 9.4885 9.4885 9.6398 9.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6359 0.6359 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2657-1.1307 ( 3847 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8485 -8.8485 -8.7895 -8.7895 1.3743 1.3743 1.5077 1.5077 2.4760 2.4760 2.7538 2.7538 2.9515 2.9515 3.0782 3.0782 6.7795 6.7795 7.3806 7.3806 7.4169 7.4169 8.7973 8.7973 9.4905 9.4905 10.2634 10.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2657-0.7490 ( 3842 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8456 -8.8456 -8.7904 -8.7904 1.2139 1.2139 1.3454 1.3454 2.4848 2.4848 2.7960 2.7960 3.1794 3.1794 3.3126 3.3126 6.9500 6.9500 7.1587 7.1587 7.3712 7.3712 8.5170 8.5170 9.4788 9.4788 10.6105 10.6107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2414 0.7347 ( 3862 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8453 -8.8453 -8.7907 -8.7907 1.2109 1.2109 1.3479 1.3479 2.4823 2.4823 2.7996 2.7996 3.1823 3.1823 3.3095 3.3095 6.9647 6.9647 7.1412 7.1412 7.3778 7.3778 8.5077 8.5077 9.4850 9.4850 10.6114 10.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2414 1.1164 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8483 -8.8483 -8.7897 -8.7897 1.3743 1.3743 1.5101 1.5101 2.4631 2.4631 2.7647 2.7647 2.9512 2.9512 3.0770 3.0770 6.8031 6.8031 7.3532 7.3532 7.4249 7.4249 8.7937 8.7937 9.5019 9.5019 10.2675 10.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9413 0.9413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2414 1.4981 ( 3854 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8517 -8.8517 -8.7883 -8.7883 1.6200 1.6200 1.7356 1.7356 2.3764 2.3764 2.6151 2.6151 2.7452 2.7452 2.8646 2.8646 6.7243 6.7243 7.4545 7.4545 7.5023 7.5023 9.3872 9.3872 9.4896 9.4896 9.6285 9.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6442 0.6442 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2414 1.8798 ( 3836 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2360 -21.2360 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6771 -20.6771 -20.6275 -20.6275 -8.8498 -8.8498 -8.7883 -8.7883 1.3978 1.3978 1.4852 1.4852 2.4812 2.4812 2.7619 2.7619 2.9419 2.9419 3.0685 3.0685 6.7931 6.7931 7.3517 7.3517 7.4217 7.4217 8.8612 8.8612 9.4147 9.4147 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2414-0.7920 ( 3850 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8473 -8.8473 -8.7888 -8.7888 1.2342 1.2342 1.3276 1.3276 2.5005 2.5005 2.7735 2.7735 3.1647 3.1647 3.3286 3.3286 6.8893 6.8893 7.2523 7.2523 7.3165 7.3165 8.5695 8.5695 9.4436 9.4436 10.6061 10.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5760 0.5510 ( 3850 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8483 -8.8483 -8.7897 -8.7897 1.3743 1.3743 1.5101 1.5101 2.4631 2.4631 2.7647 2.7647 2.9512 2.9512 3.0770 3.0770 6.8031 6.8031 7.3532 7.3532 7.4249 7.4249 8.7937 8.7937 9.5019 9.5019 10.2676 10.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9413 0.9413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5760 0.9327 ( 3863 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1995 -21.1995 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9407 -8.9407 -8.8524 -8.8524 1.4840 1.4840 1.6279 1.6279 2.3419 2.3419 2.7744 2.7744 3.2558 3.2558 3.3763 3.3763 6.4423 6.4423 7.4080 7.4080 7.5627 7.5627 8.6288 8.6288 9.4000 9.4000 10.3153 10.3456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5760 1.3144 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0048 -9.0048 -8.8977 -8.8977 1.7946 1.7946 1.9111 1.9111 2.2984 2.2984 2.7319 2.7319 3.1356 3.1356 3.2439 3.2439 6.2647 6.2647 7.4570 7.4570 7.7531 7.7531 9.0010 9.0010 9.3605 9.3605 9.6469 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5760 1.6961 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0061 -9.0061 -8.8964 -8.8964 1.8079 1.8079 1.8909 1.8909 2.3015 2.3015 2.7367 2.7367 3.1485 3.1485 3.2314 3.2314 6.2586 6.2586 7.4402 7.4402 7.7779 7.7779 9.0197 9.0197 9.3543 9.3543 9.6700 9.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8387 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5760-0.9757 ( 3867 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9431 -8.9431 -8.8499 -8.8499 1.5098 1.5098 1.5933 1.5933 2.3625 2.3625 2.7631 2.7631 3.2424 3.2424 3.3909 3.3909 6.4245 6.4245 7.3664 7.3664 7.6131 7.6131 8.6675 8.6675 9.3812 9.3812 10.3325 10.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5760-0.5940 ( 3844 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8495 -8.8495 -8.7885 -8.7885 1.3901 1.3901 1.4910 1.4910 2.4895 2.4895 2.7507 2.7507 2.9454 2.9454 3.0721 3.0721 6.7729 6.7729 7.3785 7.3785 7.4149 7.4149 8.8444 8.8444 9.4299 9.4299 10.2662 10.2663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5760-0.2123 ( 3835 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6776 -20.6776 -20.6442 -20.6442 -8.7764 -8.7764 -8.7520 -8.7520 1.5954 1.5954 1.7248 1.7248 2.2702 2.2702 2.3258 2.3258 2.7473 2.7473 2.8086 2.8086 7.0623 7.0623 7.3403 7.3403 7.4394 7.4394 9.3874 9.3874 9.5072 9.5072 10.0493 10.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8468 0.8468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5760 0.1693 ( 3840 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6777 -20.6777 -20.6442 -20.6442 -8.7770 -8.7770 -8.7514 -8.7514 1.5965 1.5965 1.7272 1.7272 2.2566 2.2566 2.3214 2.3214 2.7373 2.7373 2.8349 2.8349 7.0786 7.0786 7.3232 7.3232 7.4443 7.4443 9.3270 9.3270 9.6308 9.6308 10.0168 10.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7940 0.7940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9106 0.3673 ( 3854 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2111 -21.2111 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8517 -8.8517 -8.7883 -8.7883 1.6200 1.6200 1.7356 1.7356 2.3764 2.3764 2.6151 2.6151 2.7452 2.7452 2.8646 2.8646 6.7243 6.7243 7.4545 7.4545 7.5023 7.5023 9.3872 9.3872 9.4896 9.4896 9.6285 9.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6442 0.6442 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9106 0.7490 ( 3869 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1848 -21.1848 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6137 -20.6137 -9.0048 -9.0048 -8.8977 -8.8977 1.7946 1.7946 1.9111 1.9111 2.2984 2.2984 2.7319 2.7319 3.1356 3.1356 3.2439 3.2439 6.2647 6.2647 7.4570 7.4570 7.7531 7.7531 9.0010 9.0010 9.3605 9.3605 9.6469 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9106 1.1307 ( 3871 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1455 -9.1455 -9.0105 -9.0105 1.8574 1.8574 2.1858 2.1858 2.5148 2.5148 2.6570 2.6570 3.4432 3.4432 3.5404 3.5404 5.9946 5.9946 7.4844 7.4844 8.0356 8.0356 8.9207 8.9207 9.1638 9.1639 9.6512 9.6513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9106 1.5124 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2016 -9.2016 -9.0569 -9.0569 1.7973 1.7973 2.3170 2.3170 2.7389 2.7389 2.7681 2.7681 3.4556 3.4556 3.5121 3.5121 5.9323 5.9323 7.4985 7.4985 8.2075 8.2075 9.0851 9.0851 9.2327 9.2327 9.2987 9.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0666 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9106-1.1594 ( 3875 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1461 -9.1461 -9.0098 -9.0098 1.8573 1.8573 2.1869 2.1869 2.5050 2.5050 2.6657 2.6657 3.4381 3.4381 3.5458 3.5458 5.9908 5.9908 7.4864 7.4864 8.0677 8.0677 8.9031 8.9031 9.1681 9.1681 9.6601 9.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1481 0.1481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9106-0.7777 ( 3862 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0054 -9.0054 -8.8971 -8.8971 1.8052 1.8052 1.8818 1.8818 2.3325 2.3325 2.7119 2.7119 3.1521 3.1521 3.2350 3.2350 6.2473 6.2473 7.4565 7.4565 7.7801 7.7801 8.9988 8.9988 9.3596 9.3596 9.6476 9.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6113 0.6113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9106-0.3960 ( 3838 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2350 -21.2350 -21.2110 -21.2110 -20.7663 -20.7663 -20.7374 -20.7374 -20.6815 -20.6815 -20.6321 -20.6321 -8.8516 -8.8516 -8.7885 -8.7885 1.6321 1.6321 1.7178 1.7178 2.3801 2.3801 2.5980 2.5980 2.7790 2.7790 2.8547 2.8547 6.6972 6.6972 7.4554 7.4554 7.5198 7.5198 9.3501 9.3501 9.4874 9.4874 9.6439 9.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6304 0.6304 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.9106-0.0143 ( 3835 PWs) bands (ev): -42.2237 -42.2237 -42.2191 -42.2191 -21.2348 -21.2348 -21.2236 -21.2236 -20.7749 -20.7749 -20.7463 -20.7463 -20.6776 -20.6776 -20.6442 -20.6442 -8.7764 -8.7764 -8.7520 -8.7520 1.5954 1.5954 1.7248 1.7248 2.2702 2.2702 2.3258 2.3258 2.7473 2.7473 2.8086 2.8086 7.0623 7.0623 7.3403 7.3403 7.4394 7.4394 9.3874 9.3874 9.5072 9.5072 10.0493 10.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8468 0.8468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2452 0.1837 ( 3836 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2360 -21.2360 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6771 -20.6771 -20.6275 -20.6275 -8.8498 -8.8498 -8.7883 -8.7883 1.3978 1.3978 1.4852 1.4852 2.4812 2.4812 2.7619 2.7619 2.9419 2.9419 3.0685 3.0685 6.7931 6.7931 7.3517 7.3517 7.4217 7.4217 8.8612 8.8612 9.4147 9.4147 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2452 0.5654 ( 3864 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0061 -9.0061 -8.8964 -8.8964 1.8079 1.8079 1.8909 1.8909 2.3015 2.3015 2.7367 2.7367 3.1485 3.1485 3.2314 3.2314 6.2586 6.2586 7.4402 7.4402 7.7779 7.7779 9.0197 9.0197 9.3543 9.3543 9.6700 9.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8387 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2452 0.9470 ( 3877 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2016 -9.2016 -9.0569 -9.0569 1.7973 1.7973 2.3170 2.3170 2.7389 2.7389 2.7681 2.7681 3.4556 3.4556 3.5121 3.5121 5.9323 5.9323 7.4985 7.4985 8.2075 8.2075 9.0851 9.0851 9.2327 9.2327 9.2987 9.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0666 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2452 1.3287 ( 3879 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3295 -9.3295 -9.1698 -9.1698 1.6223 1.6223 2.1730 2.1730 3.2649 3.2649 3.3456 3.3456 3.6484 3.6484 3.7091 3.7091 5.8118 5.8118 7.4717 7.4717 8.5840 8.5840 8.9516 8.9516 9.1631 9.1631 9.3444 9.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3398 0.3398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2452-1.3431 ( 3880 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3292 -9.3292 -9.1702 -9.1702 1.6365 1.6365 2.1518 2.1518 3.2718 3.2718 3.3425 3.3425 3.6481 3.6481 3.7094 3.7094 5.8225 5.8225 7.4673 7.4673 8.5891 8.5891 8.9530 8.9530 9.1533 9.1533 9.3441 9.3442 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 1.0000 1.0000 0.4152 0.4152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2452-0.9614 ( 3878 PWs) bands (ev): -42.2483 -42.2483 -42.2212 -42.2212 -21.2191 -21.2191 -21.1478 -21.1478 -20.7417 -20.7417 -20.6844 -20.6844 -20.6448 -20.6448 -20.6023 -20.6023 -9.2008 -9.2008 -9.0577 -9.0577 1.8206 1.8206 2.2799 2.2799 2.7450 2.7450 2.7694 2.7694 3.4610 3.4610 3.5086 3.5086 5.9439 5.9439 7.5008 7.5008 8.2083 8.2083 9.0777 9.0777 9.2425 9.2425 9.2796 9.2796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0570 0.0570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2452-0.5797 ( 3862 PWs) bands (ev): -42.2378 -42.2378 -42.2184 -42.2184 -21.2297 -21.2297 -21.1847 -21.1847 -20.7524 -20.7524 -20.7167 -20.7167 -20.6740 -20.6740 -20.6136 -20.6136 -9.0054 -9.0054 -8.8971 -8.8971 1.8052 1.8052 1.8818 1.8818 2.3325 2.3325 2.7119 2.7119 3.1521 3.1521 3.2350 3.2350 6.2473 6.2473 7.4565 7.4565 7.7801 7.7801 8.9988 8.9988 9.3596 9.3596 9.6476 9.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6113 0.6113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 2.2452-0.1980 ( 3844 PWs) bands (ev): -42.2290 -42.2290 -42.2178 -42.2178 -21.2361 -21.2361 -21.2159 -21.2159 -20.7645 -20.7645 -20.7415 -20.7415 -20.6772 -20.6772 -20.6275 -20.6275 -8.8495 -8.8495 -8.7885 -8.7885 1.3901 1.3901 1.4910 1.4910 2.4895 2.4895 2.7507 2.7507 2.9454 2.9454 3.0721 3.0721 6.7729 6.7729 7.3785 7.3785 7.4149 7.4149 8.8444 8.8444 9.4299 9.4299 10.2662 10.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0969 1.4694 ( 3850 PWs) bands (ev): -42.2289 -42.2289 -42.2178 -42.2178 -21.2368 -21.2368 -21.2211 -21.2211 -20.7629 -20.7629 -20.7448 -20.7448 -20.6736 -20.6736 -20.6228 -20.6228 -8.8473 -8.8473 -8.7888 -8.7888 1.2342 1.2342 1.3276 1.3276 2.5005 2.5005 2.7735 2.7735 3.1647 3.1647 3.3286 3.3286 6.8893 6.8893 7.2523 7.2523 7.3165 7.3165 8.5695 8.5695 9.4436 9.4436 10.6061 10.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0969 1.8511 ( 3867 PWs) bands (ev): -42.2344 -42.2344 -42.2179 -42.2179 -21.2341 -21.2341 -21.1996 -21.1996 -20.7577 -20.7577 -20.7277 -20.7277 -20.6749 -20.6749 -20.6149 -20.6149 -8.9431 -8.9431 -8.8499 -8.8499 1.5098 1.5098 1.5933 1.5933 2.3625 2.3625 2.7631 2.7631 3.2424 3.2424 3.3909 3.3909 6.4245 6.4245 7.3664 7.3664 7.6131 7.6131 8.6675 8.6675 9.3812 9.3812 10.3324 10.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0969 2.2328 ( 3875 PWs) bands (ev): -42.2454 -42.2454 -42.2203 -42.2203 -21.2224 -21.2224 -21.1587 -21.1587 -20.7449 -20.7449 -20.6935 -20.6935 -20.6559 -20.6559 -20.6032 -20.6032 -9.1461 -9.1461 -9.0098 -9.0098 1.8573 1.8573 2.1869 2.1869 2.5050 2.5050 2.6657 2.6657 3.4381 3.4381 3.5458 3.5458 5.9908 5.9908 7.4864 7.4864 8.0677 8.0677 8.9031 8.9031 9.1680 9.1681 9.6601 9.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1481 0.1481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0969 2.6145 ( 3880 PWs) bands (ev): -42.2552 -42.2552 -42.2238 -42.2238 -21.2131 -21.2131 -21.1242 -21.1242 -20.7374 -20.7374 -20.6562 -20.6562 -20.6160 -20.6160 -20.5995 -20.5995 -9.3292 -9.3292 -9.1702 -9.1702 1.6365 1.6365 2.1518 2.1518 3.2718 3.2718 3.3425 3.3425 3.6481 3.6481 3.7094 3.7094 5.8225 5.8225 7.4673 7.4673 8.5891 8.5891 8.9530 8.9530 9.1533 9.1533 9.3441 9.3441 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 1.0000 1.0000 0.4152 0.4152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0969-0.0574 ( 3860 PWs) bands (ev): -42.2591 -42.2591 -42.2254 -42.2254 -21.2104 -21.2104 -21.1111 -21.1111 -20.7352 -20.7352 -20.6338 -20.6338 -20.6047 -20.6047 -20.5956 -20.5956 -9.4009 -9.4009 -9.2357 -9.2357 1.5308 1.5308 2.0162 2.0162 3.6915 3.6915 3.7317 3.7317 3.7749 3.7749 3.8147 3.8147 5.7540 5.7540 7.3868 7.3868 8.8911 8.8911 8.9037 8.9037 9.0950 9.0950 9.3848 9.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4626 ev ! total energy = -265.39397130 Ry Harris-Foulkes estimate = -265.39397130 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -113.99440422 Ry hartree contribution = 66.95022028 Ry xc contribution = -56.69671867 Ry ewald contribution = -161.65237071 Ry smearing contrib. (-TS) = -0.00069799 Ry convergence has been achieved in 11 iterations Writing output data file ScCl.save init_run : 27.99s CPU 28.60s WALL ( 1 calls) electrons : 1142.31s CPU 1156.72s WALL ( 1 calls) Called by init_run: wfcinit : 27.51s CPU 27.90s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 878.72s CPU 892.17s WALL ( 12 calls) sum_band : 261.62s CPU 262.39s WALL ( 12 calls) v_of_rho : 0.42s CPU 0.43s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.40s CPU 0.40s WALL ( 12 calls) newd : 1.20s CPU 1.22s WALL ( 12 calls) mix_rho : 0.16s CPU 0.16s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.96s CPU 1.07s WALL ( 6500 calls) cegterg : 865.26s CPU 870.41s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 13.26s CPU 13.31s WALL ( 3120 calls) addusdens : 0.94s CPU 0.96s WALL ( 12 calls) Called by *egterg: h_psi : 766.90s CPU 771.33s WALL ( 17126 calls) s_psi : 10.59s CPU 10.86s WALL ( 17126 calls) g_psi : 0.38s CPU 0.39s WALL ( 13746 calls) cdiaghg : 86.08s CPU 86.56s WALL ( 16606 calls) cegterg:over : 9.30s CPU 9.23s WALL ( 13746 calls) cegterg:upda : 9.29s CPU 9.28s WALL ( 13746 calls) cegterg:last : 2.30s CPU 2.21s WALL ( 3195 calls) cdiaghg:chol : 5.85s CPU 5.27s WALL ( 16606 calls) cdiaghg:inve : 2.76s CPU 2.79s WALL ( 16606 calls) cdiaghg:para : 4.68s CPU 5.00s WALL ( 33212 calls) Called by h_psi: h_psi:vloc : 738.67s CPU 742.72s WALL ( 17126 calls) h_psi:vnl : 27.83s CPU 28.17s WALL ( 17126 calls) add_vuspsi : 13.31s CPU 13.60s WALL ( 17126 calls) General routines calbec : 18.75s CPU 18.62s WALL ( 20246 calls) fft : 0.67s CPU 0.68s WALL ( 366 calls) ffts : 0.06s CPU 0.07s WALL ( 96 calls) fftw : 775.87s CPU 779.74s WALL ( 1975976 calls) interpolate : 0.27s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 150.80s CPU 152.66s WALL ( 1976438 calls) PWSCF : 19m41.23s CPU 20m14.07s WALL This run was terminated on: 17:25:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=