Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:55 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 74 74 22 1903 1903 308 Max 75 75 23 1907 1907 310 Sum 2677 2677 797 68559 68559 11129 bravais-lattice index = 14 lattice parameter (alat) = 12.2198 a.u. unit-cell volume = 485.0988 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.219758 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.837449 celldm(5)= 0.837449 celldm(6)= 0.837449 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.837449 0.546515 0.000000 ) a(3) = ( 0.837449 0.249084 0.486452 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.532345 -0.936921 ) b(2) = ( 0.000000 1.829776 -0.936921 ) b(3) = ( 0.000000 0.000000 2.055700 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 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 0.2569624), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5139249), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7708873), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.0278498), wk = 0.0019531 k( 6) = ( 0.0000000 0.2287220 -0.1171151), wk = 0.0039062 k( 7) = ( 0.0000000 0.2287220 0.1398474), wk = 0.0039062 k( 8) = ( 0.0000000 0.2287220 0.3968098), wk = 0.0039062 k( 9) = ( 0.0000000 0.2287220 0.6537722), wk = 0.0039062 k( 10) = ( 0.0000000 0.2287220 -1.1449649), wk = 0.0039062 k( 11) = ( 0.0000000 0.2287220 -0.8880024), wk = 0.0039062 k( 12) = ( 0.0000000 0.2287220 -0.6310400), wk = 0.0039062 k( 13) = ( 0.0000000 0.2287220 -0.3740775), wk = 0.0039062 k( 14) = ( 0.0000000 0.4574440 -0.2342302), wk = 0.0039062 k( 15) = ( 0.0000000 0.4574440 0.0227323), wk = 0.0039062 k( 16) = ( 0.0000000 0.4574440 0.2796947), wk = 0.0039062 k( 17) = ( 0.0000000 0.4574440 0.5366572), wk = 0.0039062 k( 18) = ( 0.0000000 0.4574440 -1.2620799), wk = 0.0039062 k( 19) = ( 0.0000000 0.4574440 -1.0051175), wk = 0.0039062 k( 20) = ( 0.0000000 0.4574440 -0.7481550), wk = 0.0039062 k( 21) = ( 0.0000000 0.4574440 -0.4911926), wk = 0.0039062 k( 22) = ( 0.0000000 0.6861660 -0.3513452), wk = 0.0039062 k( 23) = ( 0.0000000 0.6861660 -0.0943828), wk = 0.0039062 k( 24) = ( 0.0000000 0.6861660 0.1625796), wk = 0.0039062 k( 25) = ( 0.0000000 0.6861660 0.4195421), wk = 0.0039062 k( 26) = ( 0.0000000 0.6861660 -1.3791950), wk = 0.0039062 k( 27) = ( 0.0000000 0.6861660 -1.1222326), wk = 0.0039062 k( 28) = ( 0.0000000 0.6861660 -0.8652701), wk = 0.0039062 k( 29) = ( 0.0000000 0.6861660 -0.6083077), wk = 0.0039062 k( 30) = ( 0.0000000 -0.9148880 0.4684603), wk = 0.0019531 k( 31) = ( 0.0000000 -0.9148880 0.7254228), wk = 0.0039062 k( 32) = ( 0.0000000 -0.9148880 0.9823852), wk = 0.0039062 k( 33) = ( 0.0000000 -0.9148880 1.2393477), wk = 0.0039062 k( 34) = ( 0.0000000 -0.9148880 -0.5593895), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1915431 -0.1171151), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1915431 0.1398474), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1915431 0.3968098), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1915431 0.6537722), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1915431 -1.1449649), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1915431 -0.8880024), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1915431 -0.6310400), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1915431 -0.3740775), wk = 0.0039062 k( 43) = ( 0.1250000 0.0371789 -0.2342302), wk = 0.0039062 k( 44) = ( 0.1250000 0.0371789 0.0227323), wk = 0.0039062 k( 45) = ( 0.1250000 0.0371789 0.2796947), wk = 0.0039062 k( 46) = ( 0.1250000 0.0371789 0.5366572), wk = 0.0039062 k( 47) = ( 0.1250000 0.0371789 -1.2620799), wk = 0.0039062 k( 48) = ( 0.1250000 0.0371789 -1.0051175), wk = 0.0039062 k( 49) = ( 0.1250000 0.0371789 -0.7481550), wk = 0.0039062 k( 50) = ( 0.1250000 0.0371789 -0.4911926), wk = 0.0039062 k( 51) = ( 0.1250000 0.2659009 -0.3513452), wk = 0.0039062 k( 52) = ( 0.1250000 0.2659009 -0.0943828), wk = 0.0039062 k( 53) = ( 0.1250000 0.2659009 0.1625796), wk = 0.0039062 k( 54) = ( 0.1250000 0.2659009 0.4195421), wk = 0.0039062 k( 55) = ( 0.1250000 0.2659009 -1.3791950), wk = 0.0039062 k( 56) = ( 0.1250000 0.2659009 -1.1222326), wk = 0.0039062 k( 57) = ( 0.1250000 0.2659009 -0.8652701), wk = 0.0039062 k( 58) = ( 0.1250000 0.2659009 -0.6083077), wk = 0.0039062 k( 59) = ( 0.1250000 0.4946229 -0.4684603), wk = 0.0039062 k( 60) = ( 0.1250000 0.4946229 -0.2114979), wk = 0.0039062 k( 61) = ( 0.1250000 0.4946229 0.0454646), wk = 0.0039062 k( 62) = ( 0.1250000 0.4946229 0.3024270), wk = 0.0039062 k( 63) = ( 0.1250000 0.4946229 -1.4963101), wk = 0.0039062 k( 64) = ( 0.1250000 0.4946229 -1.2393477), wk = 0.0039062 k( 65) = ( 0.1250000 0.4946229 -0.9823852), wk = 0.0039062 k( 66) = ( 0.1250000 0.4946229 -0.7254228), wk = 0.0039062 k( 67) = ( 0.1250000 -1.1064311 0.3513452), wk = 0.0039062 k( 68) = ( 0.1250000 -1.1064311 0.6083077), wk = 0.0039062 k( 69) = ( 0.1250000 -1.1064311 0.8652701), wk = 0.0039062 k( 70) = ( 0.1250000 -1.1064311 1.1222326), wk = 0.0039062 k( 71) = ( 0.1250000 -1.1064311 -0.6765045), wk = 0.0039062 k( 72) = ( 0.1250000 -1.1064311 -0.4195421), wk = 0.0039062 k( 73) = ( 0.1250000 -1.1064311 -0.1625796), wk = 0.0039062 k( 74) = ( 0.1250000 -1.1064311 0.0943828), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8777091 0.2342302), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8777091 0.4911926), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8777091 0.7481550), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8777091 1.0051175), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8777091 -0.7936196), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8777091 -0.5366572), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8777091 -0.2796947), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8777091 -0.0227323), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6489871 0.1171151), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6489871 0.3740775), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6489871 0.6310400), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6489871 0.8880024), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6489871 -0.9107347), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6489871 -0.6537722), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6489871 -0.3968098), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6489871 -0.1398474), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4202651 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4202651 0.2569624), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4202651 0.5139249), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4202651 0.7708873), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4202651 -1.0278498), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4202651 -0.7708873), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4202651 -0.5139249), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4202651 -0.2569624), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3830862 -0.2342302), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3830862 0.0227323), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3830862 0.2796947), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3830862 0.5366572), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3830862 -1.2620799), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3830862 -1.0051175), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3830862 -0.7481550), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3830862 -0.4911926), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1543642 -0.3513452), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1543642 -0.0943828), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1543642 0.1625796), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1543642 0.4195421), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1543642 -1.3791950), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1543642 -1.1222326), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1543642 -0.8652701), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1543642 -0.6083077), wk = 0.0039062 k( 115) = ( 0.2500000 0.0743578 -0.4684603), wk = 0.0039062 k( 116) = ( 0.2500000 0.0743578 -0.2114979), wk = 0.0039062 k( 117) = ( 0.2500000 0.0743578 0.0454646), wk = 0.0039062 k( 118) = ( 0.2500000 0.0743578 0.3024270), wk = 0.0039062 k( 119) = ( 0.2500000 0.0743578 -1.4963101), wk = 0.0039062 k( 120) = ( 0.2500000 0.0743578 -1.2393477), wk = 0.0039062 k( 121) = ( 0.2500000 0.0743578 -0.9823852), wk = 0.0039062 k( 122) = ( 0.2500000 0.0743578 -0.7254228), wk = 0.0039062 k( 123) = ( 0.2500000 0.3030798 -0.5855754), wk = 0.0039062 k( 124) = ( 0.2500000 0.3030798 -0.3286130), wk = 0.0039062 k( 125) = ( 0.2500000 0.3030798 -0.0716505), wk = 0.0039062 k( 126) = ( 0.2500000 0.3030798 0.1853119), wk = 0.0039062 k( 127) = ( 0.2500000 0.3030798 -1.6134252), wk = 0.0039062 k( 128) = ( 0.2500000 0.3030798 -1.3564627), wk = 0.0039062 k( 129) = ( 0.2500000 0.3030798 -1.0995003), wk = 0.0039062 k( 130) = ( 0.2500000 0.3030798 -0.8425378), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2979742 0.2342302), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2979742 0.4911926), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2979742 0.7481550), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2979742 1.0051175), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2979742 -0.7936196), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2979742 -0.5366572), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2979742 -0.2796947), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2979742 -0.0227323), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0692522 0.1171151), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0692522 0.3740775), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0692522 0.6310400), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0692522 0.8880024), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0692522 -0.9107347), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0692522 -0.6537722), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0692522 -0.3968098), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0692522 -0.1398474), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8405302 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8405302 0.2569624), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8405302 0.5139249), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8405302 0.7708873), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8405302 -1.0278498), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8405302 -0.7708873), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8405302 -0.5139249), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8405302 -0.2569624), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6118082 -0.1171151), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6118082 0.1398474), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6118082 0.3968098), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6118082 0.6537722), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6118082 -1.1449649), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6118082 -0.8880024), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6118082 -0.6310400), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6118082 -0.3740775), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5746293 -0.3513452), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5746293 -0.0943828), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5746293 0.1625796), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5746293 0.4195421), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5746293 -1.3791950), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5746293 -1.1222326), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5746293 -0.8652701), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5746293 -0.6083077), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3459073 -0.4684603), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3459073 -0.2114979), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3459073 0.0454646), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3459073 0.3024270), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3459073 -1.4963101), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3459073 -1.2393477), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3459073 -0.9823852), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3459073 -0.7254228), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1171853 -0.5855754), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1171853 -0.3286130), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1171853 -0.0716505), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1171853 0.1853119), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1171853 -1.6134252), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1171853 -1.3564627), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1171853 -1.0995003), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1171853 -0.8425378), wk = 0.0039062 k( 187) = ( 0.3750000 0.1115367 -0.7026905), wk = 0.0039062 k( 188) = ( 0.3750000 0.1115367 -0.4457280), wk = 0.0039062 k( 189) = ( 0.3750000 0.1115367 -0.1887656), wk = 0.0039062 k( 190) = ( 0.3750000 0.1115367 0.0681968), wk = 0.0039062 k( 191) = ( 0.3750000 0.1115367 -1.7305403), wk = 0.0039062 k( 192) = ( 0.3750000 0.1115367 -1.4735778), wk = 0.0039062 k( 193) = ( 0.3750000 0.1115367 -1.2166154), wk = 0.0039062 k( 194) = ( 0.3750000 0.1115367 -0.9596529), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4895173 0.1171151), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4895173 0.3740775), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4895173 0.6310400), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4895173 0.8880024), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4895173 -0.9107347), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4895173 -0.6537722), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4895173 -0.3968098), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4895173 -0.1398474), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2607953 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2607953 0.2569624), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2607953 0.5139249), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2607953 0.7708873), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2607953 -1.0278498), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2607953 -0.7708873), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2607953 -0.5139249), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2607953 -0.2569624), wk = 0.0039062 k( 211) = ( 0.3750000 -1.0320733 -0.1171151), wk = 0.0039062 k( 212) = ( 0.3750000 -1.0320733 0.1398474), wk = 0.0039062 k( 213) = ( 0.3750000 -1.0320733 0.3968098), wk = 0.0039062 k( 214) = ( 0.3750000 -1.0320733 0.6537722), wk = 0.0039062 k( 215) = ( 0.3750000 -1.0320733 -1.1449649), wk = 0.0039062 k( 216) = ( 0.3750000 -1.0320733 -0.8880024), wk = 0.0039062 k( 217) = ( 0.3750000 -1.0320733 -0.6310400), wk = 0.0039062 k( 218) = ( 0.3750000 -1.0320733 -0.3740775), wk = 0.0039062 k( 219) = ( 0.3750000 -0.8033513 -0.2342302), wk = 0.0039062 k( 220) = ( 0.3750000 -0.8033513 0.0227323), wk = 0.0039062 k( 221) = ( 0.3750000 -0.8033513 0.2796947), wk = 0.0039062 k( 222) = ( 0.3750000 -0.8033513 0.5366572), wk = 0.0039062 k( 223) = ( 0.3750000 -0.8033513 -1.2620799), wk = 0.0039062 k( 224) = ( 0.3750000 -0.8033513 -1.0051175), wk = 0.0039062 k( 225) = ( 0.3750000 -0.8033513 -0.7481550), wk = 0.0039062 k( 226) = ( 0.3750000 -0.8033513 -0.4911926), wk = 0.0039062 k( 227) = ( -0.5000000 0.7661724 0.4684603), wk = 0.0019531 k( 228) = ( -0.5000000 0.7661724 0.7254228), wk = 0.0039062 k( 229) = ( -0.5000000 0.7661724 0.9823852), wk = 0.0039062 k( 230) = ( -0.5000000 0.7661724 1.2393477), wk = 0.0039062 k( 231) = ( -0.5000000 0.7661724 -0.5593895), wk = 0.0019531 k( 232) = ( -0.5000000 0.9948944 0.3513452), wk = 0.0039062 k( 233) = ( -0.5000000 0.9948944 0.6083077), wk = 0.0039062 k( 234) = ( -0.5000000 0.9948944 0.8652701), wk = 0.0039062 k( 235) = ( -0.5000000 0.9948944 1.1222326), wk = 0.0039062 k( 236) = ( -0.5000000 0.9948944 -0.6765045), wk = 0.0039062 k( 237) = ( -0.5000000 0.9948944 -0.4195421), wk = 0.0039062 k( 238) = ( -0.5000000 0.9948944 -0.1625796), wk = 0.0039062 k( 239) = ( -0.5000000 0.9948944 0.0943828), wk = 0.0039062 k( 240) = ( -0.5000000 1.2236164 0.2342302), wk = 0.0039062 k( 241) = ( -0.5000000 1.2236164 0.4911926), wk = 0.0039062 k( 242) = ( -0.5000000 1.2236164 0.7481550), wk = 0.0039062 k( 243) = ( -0.5000000 1.2236164 1.0051175), wk = 0.0039062 k( 244) = ( -0.5000000 1.2236164 -0.7936196), wk = 0.0039062 k( 245) = ( -0.5000000 1.2236164 -0.5366572), wk = 0.0039062 k( 246) = ( -0.5000000 1.2236164 -0.2796947), wk = 0.0039062 k( 247) = ( -0.5000000 1.2236164 -0.0227323), wk = 0.0039062 k( 248) = ( -0.5000000 1.4523384 0.1171151), wk = 0.0039062 k( 249) = ( -0.5000000 1.4523384 0.3740775), wk = 0.0039062 k( 250) = ( -0.5000000 1.4523384 0.6310400), wk = 0.0039062 k( 251) = ( -0.5000000 1.4523384 0.8880024), wk = 0.0039062 k( 252) = ( -0.5000000 1.4523384 -0.9107347), wk = 0.0039062 k( 253) = ( -0.5000000 1.4523384 -0.6537722), wk = 0.0039062 k( 254) = ( -0.5000000 1.4523384 -0.3968098), wk = 0.0039062 k( 255) = ( -0.5000000 1.4523384 -0.1398474), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1487157 0.9369206), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1487157 1.1938831), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1487157 1.4508455), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1487157 1.7078080), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1487157 -0.0909291), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 -0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 -0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 68559 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 508, 34) NL pseudopotentials 0.45 Mb ( 254, 116) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1904) G-vector shells 0.01 Mb ( 1543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 508, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.12 Mb ( 116, 2, 34) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99276, renormalised to 26.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 25.6 secs per-process dynamical memory: 112.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.65E-04, avg # of iterations = 2.9 total cpu time spent up to now is 132.5 secs total energy = -155.05282592 Ry Harris-Foulkes estimate = -155.19088074 Ry estimated scf accuracy < 0.20196236 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-04, avg # of iterations = 5.0 total cpu time spent up to now is 211.3 secs total energy = -154.99552342 Ry Harris-Foulkes estimate = -155.23782170 Ry estimated scf accuracy < 0.61245373 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-04, avg # of iterations = 4.0 total cpu time spent up to now is 273.6 secs total energy = -155.13594301 Ry Harris-Foulkes estimate = -155.15665467 Ry estimated scf accuracy < 0.06398209 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 3.4 total cpu time spent up to now is 332.4 secs total energy = -155.14206756 Ry Harris-Foulkes estimate = -155.14414701 Ry estimated scf accuracy < 0.00595054 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 4.4 total cpu time spent up to now is 395.0 secs total energy = -155.14352255 Ry Harris-Foulkes estimate = -155.14351273 Ry estimated scf accuracy < 0.00007797 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 5.1 total cpu time spent up to now is 476.9 secs total energy = -155.14361778 Ry Harris-Foulkes estimate = -155.14366117 Ry estimated scf accuracy < 0.00012711 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 1.1 total cpu time spent up to now is 523.2 secs total energy = -155.14362039 Ry Harris-Foulkes estimate = -155.14362643 Ry estimated scf accuracy < 0.00002318 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 4.0 total cpu time spent up to now is 582.8 secs total energy = -155.14362849 Ry Harris-Foulkes estimate = -155.14362866 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.6 total cpu time spent up to now is 643.0 secs total energy = -155.14362863 Ry Harris-Foulkes estimate = -155.14362866 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 4.3 total cpu time spent up to now is 718.2 secs total energy = -155.14362863 Ry Harris-Foulkes estimate = -155.14362868 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 4.4 total cpu time spent up to now is 785.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6473 -21.6473 -21.1599 -21.1599 -21.1098 -21.1098 -6.2120 -6.2120 -5.0354 -5.0354 2.0674 2.0674 4.3981 4.3981 4.4359 4.4359 6.0675 6.0675 6.2099 6.2099 6.2607 6.2607 8.6700 8.6700 8.6700 8.6700 9.0850 9.0850 10.7840 10.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2570 ( 8564 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0779 -6.0779 -5.0169 -5.0169 2.2467 2.2467 4.0378 4.0378 4.4360 4.4360 5.4366 5.4366 5.9451 5.9451 6.1096 6.1096 8.6830 8.6830 8.9842 8.9842 9.2298 9.2298 10.2706 10.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5139 ( 8557 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.7276 -5.7276 -4.9715 -4.9715 2.7141 2.7141 3.4547 3.4547 4.0600 4.0600 4.4417 4.4417 5.5013 5.5013 5.6315 5.6315 8.5029 8.5029 9.4634 9.4634 9.6124 9.6124 10.4104 10.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7709 ( 8559 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3298 -5.3298 -4.9222 -4.9222 2.6707 2.6707 3.2354 3.2354 3.4198 3.4198 4.3685 4.3685 4.9077 4.9077 5.2699 5.2699 8.3221 8.3221 9.7024 9.7024 9.9417 9.9417 10.6064 10.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0278 ( 8578 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1511 -5.1511 -4.8945 -4.8945 2.2711 2.2711 3.1387 3.1387 3.6683 3.6683 4.3129 4.3129 4.5852 4.5852 5.2156 5.2156 8.2558 8.2558 9.7684 9.7684 9.9572 9.9572 10.6614 10.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2287-0.1171 ( 8564 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0779 -6.0779 -5.0169 -5.0169 2.2467 2.2467 4.0378 4.0378 4.4360 4.4360 5.4366 5.4366 5.9451 5.9451 6.1096 6.1096 8.6830 8.6830 8.9842 8.9842 9.2298 9.2298 10.2706 10.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2287 0.1398 ( 8563 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0694 -6.0694 -5.0299 -5.0299 2.2795 2.2795 4.0516 4.0516 4.4212 4.4212 5.3552 5.3552 5.9881 5.9881 6.1107 6.1107 8.7032 8.7032 8.9637 8.9637 9.2126 9.2126 10.3437 10.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2287 0.3968 ( 8577 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8188 -5.8188 -5.0068 -5.0068 2.6123 2.6123 3.6544 3.6544 4.2524 4.2524 4.6131 4.6131 5.4185 5.4185 5.8531 5.8531 8.8647 8.8647 9.0117 9.0117 9.5668 9.5668 10.2621 10.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2287 0.6538 ( 8555 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4346 -5.4346 -4.9592 -4.9592 2.8942 2.8942 3.3591 3.3591 3.4938 3.4938 4.3576 4.3576 4.8668 4.8668 5.2884 5.2884 8.6641 8.6641 9.4400 9.4400 9.8731 9.8731 10.2059 10.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2287-1.1450 ( 8576 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1394 -5.1394 -4.9099 -4.9099 2.4830 2.4830 3.0656 3.0656 3.6854 3.6854 4.3482 4.3482 4.5001 4.5001 4.8823 4.8823 8.5788 8.5788 9.7176 9.7176 9.8551 9.8551 10.4295 10.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2287-0.8880 ( 8574 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1469 -5.1469 -4.9025 -4.9025 2.5102 2.5102 3.1287 3.1287 3.5962 3.5962 4.2641 4.2641 4.5457 4.5457 4.8863 4.8863 8.6168 8.6168 9.7197 9.7197 9.8730 9.8730 10.3830 10.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2287-0.6310 ( 8559 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4589 -5.4589 -4.9306 -4.9306 3.0438 3.0438 3.2169 3.2169 3.4233 3.4233 4.3436 4.3436 4.9060 4.9060 5.2926 5.2926 8.7536 8.7536 9.4315 9.4315 9.8403 9.8403 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2287-0.3741 ( 8573 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8412 -5.8412 -4.9757 -4.9757 2.5502 2.5502 3.6386 3.6386 4.2392 4.2392 4.6670 4.6670 5.4211 5.4211 5.9058 5.9058 8.9098 8.9098 9.0270 9.0270 9.5404 9.5404 10.2460 10.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4574-0.2342 ( 8557 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.7276 -5.7276 -4.9715 -4.9715 2.7141 2.7141 3.4547 3.4547 4.0600 4.0600 4.4417 4.4417 5.5013 5.5013 5.6315 5.6315 8.5029 8.5029 9.4634 9.4634 9.6124 9.6124 10.4104 10.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4574 0.0227 ( 8577 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8188 -5.8188 -5.0068 -5.0068 2.6123 2.6123 3.6544 3.6544 4.2524 4.2524 4.6131 4.6131 5.4185 5.4185 5.8531 5.8531 8.8647 8.8647 9.0117 9.0117 9.5668 9.5668 10.2621 10.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4574 0.2797 ( 8562 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6939 -5.6939 -5.0144 -5.0144 2.7362 2.7362 3.4574 3.4574 4.0200 4.0200 4.4316 4.4316 5.5389 5.5389 5.7439 5.7439 8.4989 8.4989 9.3984 9.3984 9.4448 9.4448 10.5161 10.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4574 0.5367 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4064 -5.4064 -4.9897 -4.9897 2.8520 2.8520 3.0446 3.0446 3.8610 3.8610 4.3264 4.3264 4.9379 4.9379 5.3927 5.3927 8.6724 8.6724 9.2167 9.2167 9.8180 9.8180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4574-1.2621 ( 8554 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1080 -5.1080 -4.9437 -4.9437 2.7575 2.7575 2.8952 2.8952 3.6877 3.6877 4.0207 4.0207 4.6286 4.6286 4.9300 4.9300 8.9761 8.9761 9.2569 9.2569 9.8315 9.8315 10.3485 10.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4574-1.0051 ( 8567 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9874 -4.9874 -4.9132 -4.9132 2.7457 2.7457 2.9879 2.9879 3.3883 3.3883 3.9363 3.9363 4.4640 4.4640 4.7226 4.7226 9.0712 9.0712 9.5657 9.5657 9.7242 9.7242 10.3542 10.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4574-0.7482 ( 8557 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1426 -5.1426 -4.9106 -4.9106 2.8867 2.8867 3.1539 3.1539 3.4311 3.4311 4.0971 4.0971 4.2902 4.2902 4.8586 4.8586 9.1005 9.1005 9.4518 9.4518 9.7926 9.7926 10.1901 10.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4574-0.4912 ( 8559 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4589 -5.4589 -4.9306 -4.9306 3.0438 3.0438 3.2169 3.2169 3.4233 3.4233 4.3436 4.3436 4.9060 4.9060 5.2926 5.2926 8.7536 8.7536 9.4315 9.4315 9.8403 9.8403 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6862-0.3513 ( 8559 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3298 -5.3298 -4.9222 -4.9222 2.6707 2.6707 3.2354 3.2354 3.4198 3.4198 4.3685 4.3685 4.9077 4.9077 5.2699 5.2699 8.3221 8.3221 9.7024 9.7024 9.9417 9.9417 10.6064 10.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6862-0.0944 ( 8555 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4346 -5.4346 -4.9592 -4.9592 2.8942 2.8942 3.3591 3.3591 3.4938 3.4938 4.3576 4.3576 4.8668 4.8668 5.2884 5.2884 8.6641 8.6641 9.4400 9.4400 9.8731 9.8731 10.2059 10.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6862 0.1626 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4064 -5.4064 -4.9897 -4.9897 2.8520 2.8520 3.0446 3.0446 3.8610 3.8610 4.3264 4.3264 4.9379 4.9379 5.3927 5.3927 8.6724 8.6724 9.2167 9.2167 9.8180 9.8180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6862 0.4195 ( 8541 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.2559 -5.2559 -4.9979 -4.9979 2.4690 2.4690 2.7624 2.7624 4.1943 4.1943 4.4844 4.4844 5.1046 5.1046 5.2095 5.2095 8.0797 8.0797 9.6582 9.6582 9.7270 9.7270 10.9341 10.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6862-1.3792 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0649 -5.0649 -4.9801 -4.9801 2.2512 2.2512 2.7644 2.7644 4.2054 4.2054 4.3581 4.3581 4.7284 4.7284 5.0419 5.0419 8.2531 8.2531 9.5637 9.5637 9.8889 9.8889 10.6751 10.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6862-1.1222 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9601 -4.9601 -4.9364 -4.9364 2.5158 2.5158 2.9467 2.9467 3.4963 3.4963 3.8885 3.8885 4.6738 4.6738 4.9446 4.9446 8.8023 8.8023 9.6128 9.6128 9.6356 9.6356 10.6101 10.6101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6862-0.8653 ( 8567 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9874 -4.9874 -4.9132 -4.9132 2.7457 2.7457 2.9879 2.9879 3.3883 3.3883 3.9363 3.9363 4.4640 4.4640 4.7226 4.7226 9.0712 9.0712 9.5657 9.5657 9.7242 9.7242 10.3542 10.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6862-0.6083 ( 8574 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1469 -5.1469 -4.9025 -4.9025 2.5102 2.5102 3.1287 3.1287 3.5962 3.5962 4.2641 4.2641 4.5457 4.5457 4.8863 4.8863 8.6168 8.6168 9.7197 9.7197 9.8730 9.8730 10.3830 10.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9149 0.4685 ( 8578 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1511 -5.1511 -4.8945 -4.8945 2.2711 2.2711 3.1387 3.1387 3.6683 3.6683 4.3129 4.3129 4.5852 4.5852 5.2156 5.2156 8.2558 8.2558 9.7684 9.7684 9.9572 9.9572 10.6614 10.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9149 0.7254 ( 8576 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1394 -5.1394 -4.9099 -4.9099 2.4830 2.4830 3.0656 3.0656 3.6854 3.6854 4.3482 4.3482 4.5001 4.5001 4.8823 4.8823 8.5788 8.5788 9.7176 9.7176 9.8551 9.8551 10.4295 10.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9149 0.9824 ( 8554 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1080 -5.1080 -4.9437 -4.9437 2.7575 2.7575 2.8952 2.8952 3.6877 3.6877 4.0207 4.0207 4.6286 4.6286 4.9300 4.9300 8.9761 8.9761 9.2569 9.2569 9.8315 9.8315 10.3485 10.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9149 1.2393 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0649 -5.0649 -4.9801 -4.9801 2.2512 2.2512 2.7644 2.7644 4.2054 4.2054 4.3581 4.3581 4.7284 4.7284 5.0419 5.0419 8.2531 8.2531 9.5637 9.5637 9.8889 9.8889 10.6751 10.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9149-0.5594 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1479 -21.1479 -5.0270 -5.0270 -5.0125 -5.0125 2.0045 2.0045 2.6667 2.6667 4.5656 4.5656 4.7618 4.7618 4.8084 4.8084 4.8877 4.8877 7.7851 7.7851 9.7943 9.7943 9.9663 9.9663 11.1817 11.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1915-0.1171 ( 8564 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0779 -6.0779 -5.0169 -5.0169 2.2467 2.2467 4.0378 4.0378 4.4360 4.4360 5.4366 5.4366 5.9451 5.9451 6.1096 6.1096 8.6830 8.6830 8.9842 8.9842 9.2298 9.2298 10.2706 10.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1915 0.1398 ( 8563 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0694 -6.0694 -5.0299 -5.0299 2.2795 2.2795 4.0516 4.0516 4.4212 4.4212 5.3552 5.3552 5.9881 5.9881 6.1107 6.1107 8.7032 8.7032 8.9637 8.9637 9.2126 9.2126 10.3437 10.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1915 0.3968 ( 8577 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8188 -5.8188 -5.0068 -5.0068 2.6123 2.6123 3.6544 3.6544 4.2524 4.2524 4.6131 4.6131 5.4185 5.4185 5.8531 5.8531 8.8647 8.8647 9.0117 9.0117 9.5668 9.5668 10.2621 10.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1915 0.6538 ( 8555 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4346 -5.4346 -4.9592 -4.9592 2.8942 2.8942 3.3591 3.3591 3.4938 3.4938 4.3576 4.3576 4.8668 4.8668 5.2884 5.2884 8.6641 8.6641 9.4400 9.4400 9.8731 9.8731 10.2059 10.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1915-1.1450 ( 8576 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1394 -5.1394 -4.9099 -4.9099 2.4830 2.4830 3.0656 3.0656 3.6854 3.6854 4.3482 4.3482 4.5001 4.5001 4.8823 4.8823 8.5788 8.5788 9.7176 9.7176 9.8551 9.8551 10.4295 10.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1915-0.8880 ( 8574 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1469 -5.1469 -4.9025 -4.9025 2.5102 2.5102 3.1287 3.1287 3.5962 3.5962 4.2641 4.2641 4.5457 4.5457 4.8863 4.8863 8.6168 8.6168 9.7197 9.7197 9.8730 9.8730 10.3830 10.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1915-0.6310 ( 8559 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4589 -5.4589 -4.9306 -4.9306 3.0438 3.0438 3.2169 3.2169 3.4233 3.4233 4.3436 4.3436 4.9060 4.9060 5.2926 5.2926 8.7536 8.7536 9.4315 9.4315 9.8403 9.8403 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1915-0.3741 ( 8573 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8412 -5.8412 -4.9757 -4.9757 2.5502 2.5502 3.6386 3.6386 4.2392 4.2392 4.6670 4.6670 5.4211 5.4211 5.9058 5.9058 8.9098 8.9098 9.0270 9.0270 9.5404 9.5404 10.2460 10.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0372-0.2342 ( 8563 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0694 -6.0694 -5.0299 -5.0299 2.2795 2.2795 4.0516 4.0516 4.4212 4.4212 5.3552 5.3552 5.9881 5.9881 6.1107 6.1107 8.7032 8.7032 8.9637 8.9637 9.2126 9.2126 10.3437 10.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0372 0.0227 ( 8581 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6473 -21.6473 -21.1599 -21.1599 -21.1098 -21.1098 -6.1869 -6.1869 -5.0759 -5.0759 2.1792 2.1792 4.4054 4.4054 4.4431 4.4431 5.8529 5.8529 6.1835 6.1835 6.2448 6.2448 8.6725 8.6725 8.6728 8.6728 9.1209 9.1209 10.7742 10.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0372 0.2797 ( 8572 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0384 -6.0384 -5.0769 -5.0769 2.4101 2.4101 4.0227 4.0227 4.4688 4.4688 5.4031 5.4031 5.8458 5.8458 5.9013 5.9013 8.6329 8.6329 8.9998 8.9998 9.3072 9.3072 10.2378 10.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0372 0.5367 ( 8560 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.6825 -5.6825 -5.0307 -5.0307 2.7745 2.7745 3.5738 3.5738 3.9925 3.9925 4.4987 4.4987 5.4021 5.4021 5.5271 5.5271 8.3803 8.3803 9.4722 9.4722 9.7214 9.7214 10.2459 10.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0372-1.2621 ( 8565 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.2980 -5.2980 -4.9568 -4.9568 2.5513 2.5513 3.0878 3.0878 3.7928 3.7928 4.4199 4.4199 4.9004 4.9004 5.1906 5.1906 8.1990 8.1990 9.7207 9.7207 9.9508 9.9508 10.7019 10.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0372-1.0051 ( 8561 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1409 -5.1409 -4.9038 -4.9038 2.2262 2.2262 3.0111 3.0111 3.8612 3.8612 4.3377 4.3377 4.6426 4.6426 5.1781 5.1781 8.1936 8.1936 9.7734 9.7734 9.9582 9.9582 10.7240 10.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0372-0.7482 ( 8553 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3327 -5.3327 -4.9178 -4.9178 2.6805 2.6805 3.0970 3.0970 3.4857 3.4857 4.3634 4.3634 5.0141 5.0141 5.2830 5.2830 8.3318 8.3318 9.6726 9.6726 9.8784 9.8784 10.6323 10.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0372-0.4912 ( 8551 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.7317 -5.7317 -4.9654 -4.9654 2.6901 2.6901 3.4498 3.4498 4.0274 4.0274 4.4167 4.4167 5.5562 5.5562 5.7347 5.7347 8.5441 8.5441 9.4310 9.4310 9.5102 9.5102 10.4697 10.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2659-0.3513 ( 8577 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8188 -5.8188 -5.0068 -5.0068 2.6123 2.6123 3.6544 3.6544 4.2524 4.2524 4.6131 4.6131 5.4185 5.4185 5.8531 5.8531 8.8647 8.8647 9.0117 9.0117 9.5668 9.5668 10.2621 10.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2659-0.0944 ( 8572 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0384 -6.0384 -5.0769 -5.0769 2.4101 2.4101 4.0227 4.0227 4.4688 4.4688 5.4031 5.4031 5.8458 5.8458 5.9013 5.9013 8.6329 8.6329 8.9998 8.9998 9.3072 9.3072 10.2378 10.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2659 0.1626 ( 8563 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0150 -6.0150 -5.1110 -5.1110 2.5035 2.5035 4.0396 4.0396 4.4310 4.4310 5.2354 5.2354 5.8348 5.8348 5.9874 5.9874 8.6892 8.6892 8.9515 8.9515 9.2657 9.2657 10.4280 10.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2659 0.4195 ( 8554 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.7567 -5.7567 -5.0896 -5.0896 2.7809 2.7809 3.6640 3.6640 4.2927 4.2927 4.5328 4.5328 5.3656 5.3656 5.7120 5.7120 8.7930 8.7930 8.9654 8.9654 9.6392 9.6392 10.2867 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2659-1.3792 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.3803 -5.3803 -5.0205 -5.0205 2.7737 2.7737 3.2403 3.2403 3.8390 3.8390 4.3613 4.3613 4.8468 4.8468 5.3110 5.3110 8.5267 8.5267 9.3680 9.3680 9.9045 9.9045 10.3141 10.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2659-1.1222 ( 8567 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1139 -5.1139 -4.9340 -4.9340 2.3785 2.3785 2.9261 2.9261 3.9094 3.9094 4.4451 4.4451 4.5451 4.5451 4.9023 4.9023 8.4465 8.4465 9.6610 9.6610 9.8591 9.8591 10.5412 10.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2659-0.8653 ( 8564 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1352 -5.1352 -4.9130 -4.9130 2.4423 2.4423 2.9952 2.9952 3.7911 3.7911 4.2395 4.2395 4.6855 4.6855 4.8667 4.8667 8.5445 8.5445 9.6760 9.6760 9.8910 9.8910 10.4327 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2659-0.6083 ( 8562 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4488 -5.4488 -4.9415 -4.9415 2.9665 2.9665 3.1431 3.1431 3.5682 3.5682 4.3180 4.3180 4.9762 4.9762 5.3184 5.3184 8.7535 8.7535 9.3378 9.3378 9.8187 9.8187 10.2142 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4946-0.4685 ( 8555 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4346 -5.4346 -4.9592 -4.9592 2.8942 2.8942 3.3591 3.3591 3.4938 3.4938 4.3576 4.3576 4.8668 4.8668 5.2884 5.2884 8.6641 8.6641 9.4400 9.4400 9.8731 9.8731 10.2059 10.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4946-0.2115 ( 8560 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.6825 -5.6825 -5.0307 -5.0307 2.7745 2.7745 3.5738 3.5738 3.9925 3.9925 4.4987 4.4987 5.4021 5.4021 5.5271 5.5271 8.3803 8.3803 9.4722 9.4722 9.7214 9.7214 10.2459 10.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4946 0.0455 ( 8554 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.7567 -5.7567 -5.0896 -5.0896 2.7809 2.7809 3.6640 3.6640 4.2927 4.2927 4.5328 4.5328 5.3656 5.3656 5.7120 5.7120 8.7930 8.7930 8.9654 8.9654 9.6392 9.6392 10.2867 10.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4946 0.3024 ( 8543 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6231 -5.6231 -5.1028 -5.1028 2.8553 2.8553 3.3697 3.3697 4.1632 4.1632 4.4812 4.4812 5.4558 5.4558 5.5851 5.5851 8.4071 8.4071 9.3885 9.3885 9.4708 9.4708 10.5176 10.5176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4946-1.4963 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3404 -5.3404 -5.0627 -5.0627 2.7978 2.7978 2.9520 2.9520 4.1612 4.1612 4.3950 4.3950 4.7819 4.7819 5.4357 5.4357 8.5492 8.5492 9.1462 9.1462 9.8423 9.8423 10.4361 10.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4946-1.2393 ( 8569 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0699 -5.0699 -4.9808 -4.9808 2.6767 2.6767 2.7862 2.7862 3.8280 3.8280 4.0263 4.0263 4.6282 4.6282 5.1316 5.1316 8.8789 8.8789 9.1370 9.1370 9.8415 9.8415 10.4581 10.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4946-0.9824 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9789 -4.9789 -4.9200 -4.9200 2.6401 2.6401 2.9518 2.9518 3.4952 3.4952 3.8697 3.8697 4.5644 4.5644 4.8114 4.8114 8.9673 8.9673 9.5534 9.5534 9.7201 9.7201 10.4186 10.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4946-0.7254 ( 8548 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1336 -5.1336 -4.9192 -4.9192 2.8463 2.8463 3.0495 3.0495 3.5341 3.5341 4.0300 4.0300 4.4628 4.4628 4.8519 4.8519 9.0655 9.0655 9.3881 9.3881 9.8102 9.8102 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1064 0.3513 ( 8576 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1394 -5.1394 -4.9099 -4.9099 2.4830 2.4830 3.0656 3.0656 3.6854 3.6854 4.3482 4.3482 4.5001 4.5001 4.8823 4.8823 8.5788 8.5788 9.7176 9.7176 9.8551 9.8551 10.4295 10.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1064 0.6083 ( 8565 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.2980 -5.2980 -4.9568 -4.9568 2.5513 2.5513 3.0878 3.0878 3.7928 3.7928 4.4199 4.4199 4.9004 4.9004 5.1906 5.1906 8.1990 8.1990 9.7207 9.7207 9.9508 9.9508 10.7019 10.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1064 0.8653 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.3803 -5.3803 -5.0205 -5.0205 2.7737 2.7737 3.2403 3.2403 3.8390 3.8390 4.3613 4.3613 4.8468 4.8468 5.3110 5.3110 8.5267 8.5267 9.3680 9.3680 9.9045 9.9045 10.3141 10.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1064 1.1222 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3404 -5.3404 -5.0627 -5.0627 2.7978 2.7978 2.9520 2.9520 4.1612 4.1612 4.3950 4.3950 4.7819 4.7819 5.4357 5.4357 8.5492 8.5492 9.1462 9.1462 9.8423 9.8423 10.4361 10.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1064-0.6765 ( 8569 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.1932 -5.1932 -5.0635 -5.0635 2.3853 2.3853 2.7515 2.7515 4.4748 4.4748 4.5728 4.5728 4.9921 4.9921 5.1292 5.1292 7.9427 7.9427 9.6749 9.6749 9.7249 9.7249 11.0552 11.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1064-0.4195 ( 8582 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0281 -5.0281 -5.0168 -5.0168 2.2272 2.2272 2.7556 2.7556 4.2318 4.2318 4.4101 4.4101 4.6878 4.6878 5.0807 5.0807 8.2043 8.2043 9.5524 9.5524 9.8805 9.8805 10.7183 10.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1064-0.1626 ( 8575 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9674 -4.9674 -4.9298 -4.9298 2.5498 2.5498 2.9436 2.9436 3.5189 3.5189 3.8598 3.8598 4.6577 4.6577 4.8955 4.8955 8.8530 8.8530 9.5740 9.5740 9.6816 9.6816 10.5309 10.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1064 0.0944 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9905 -4.9905 -4.9107 -4.9107 2.7957 2.7957 3.0177 3.0177 3.3266 3.3266 3.9487 3.9487 4.4640 4.4640 4.6569 4.6569 9.1113 9.1113 9.5820 9.5820 9.7132 9.7132 10.3384 10.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8777 0.2342 ( 8574 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1469 -5.1469 -4.9025 -4.9025 2.5102 2.5102 3.1287 3.1287 3.5962 3.5962 4.2641 4.2641 4.5457 4.5457 4.8863 4.8863 8.6168 8.6168 9.7197 9.7197 9.8730 9.8730 10.3830 10.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8777 0.4912 ( 8561 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1409 -5.1409 -4.9038 -4.9038 2.2262 2.2262 3.0111 3.0111 3.8612 3.8612 4.3377 4.3377 4.6426 4.6426 5.1781 5.1781 8.1936 8.1936 9.7734 9.7734 9.9582 9.9582 10.7240 10.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8777 0.7482 ( 8567 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1139 -5.1139 -4.9340 -4.9340 2.3785 2.3785 2.9261 2.9261 3.9094 3.9094 4.4451 4.4451 4.5451 4.5451 4.9023 4.9023 8.4465 8.4465 9.6610 9.6610 9.8591 9.8591 10.5412 10.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8777 1.0051 ( 8569 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0699 -5.0699 -4.9808 -4.9808 2.6767 2.6767 2.7862 2.7862 3.8280 3.8280 4.0263 4.0263 4.6282 4.6282 5.1316 5.1316 8.8789 8.8789 9.1370 9.1370 9.8415 9.8415 10.4581 10.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8777-0.7936 ( 8582 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0281 -5.0281 -5.0168 -5.0168 2.2272 2.2272 2.7556 2.7556 4.2318 4.2318 4.4101 4.4101 4.6878 4.6878 5.0807 5.0807 8.2043 8.2043 9.5524 9.5524 9.8805 9.8805 10.7183 10.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8777-0.5367 ( 8565 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1479 -21.1479 -5.0698 -5.0698 -4.9706 -4.9706 2.0385 2.0385 2.7090 2.7090 4.4997 4.4997 4.5613 4.5613 4.8473 4.8473 4.9554 4.9554 7.8618 7.8618 9.7915 9.7915 9.9646 9.9646 11.0876 11.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8777-0.2797 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1063 -5.1063 -4.9401 -4.9401 2.3355 2.3355 2.8478 2.8478 4.0498 4.0498 4.2722 4.2722 4.7863 4.7863 4.8985 4.8985 8.3973 8.3973 9.6151 9.6151 9.8940 9.8940 10.5517 10.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8777-0.0227 ( 8548 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1336 -5.1336 -4.9192 -4.9192 2.8463 2.8463 3.0495 3.0495 3.5341 3.5341 4.0300 4.0300 4.4628 4.4628 4.8519 4.8519 9.0655 9.0655 9.3881 9.3881 9.8102 9.8102 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6490 0.1171 ( 8559 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4589 -5.4589 -4.9306 -4.9306 3.0438 3.0438 3.2169 3.2169 3.4233 3.4233 4.3436 4.3436 4.9060 4.9060 5.2926 5.2926 8.7536 8.7536 9.4315 9.4315 9.8403 9.8403 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6490 0.3741 ( 8553 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3327 -5.3327 -4.9178 -4.9178 2.6805 2.6805 3.0970 3.0970 3.4857 3.4857 4.3634 4.3634 5.0141 5.0141 5.2830 5.2830 8.3318 8.3318 9.6726 9.6726 9.8784 9.8784 10.6323 10.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6490 0.6310 ( 8564 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1352 -5.1352 -4.9130 -4.9130 2.4423 2.4423 2.9952 2.9952 3.7911 3.7911 4.2395 4.2395 4.6855 4.6855 4.8667 4.8667 8.5445 8.5445 9.6760 9.6760 9.8910 9.8910 10.4327 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6490 0.8880 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9789 -4.9789 -4.9200 -4.9200 2.6401 2.6401 2.9518 2.9518 3.4952 3.4952 3.8697 3.8697 4.5644 4.5644 4.8114 4.8114 8.9673 8.9673 9.5534 9.5534 9.7201 9.7201 10.4186 10.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6490-0.9107 ( 8575 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9674 -4.9674 -4.9298 -4.9298 2.5498 2.5498 2.9436 2.9436 3.5189 3.5189 3.8598 3.8598 4.6577 4.6577 4.8955 4.8955 8.8530 8.8530 9.5740 9.5740 9.6816 9.6816 10.5309 10.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6490-0.6538 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1063 -5.1063 -4.9401 -4.9401 2.3355 2.3355 2.8478 2.8478 4.0498 4.0498 4.2722 4.2722 4.7863 4.7863 4.8985 4.8985 8.3973 8.3973 9.6151 9.6151 9.8940 9.8940 10.5517 10.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6490-0.3968 ( 8536 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3066 -5.3066 -4.9447 -4.9447 2.5868 2.5868 2.8764 2.8764 3.8266 3.8266 4.4050 4.4050 5.1443 5.1443 5.2277 5.2277 8.2349 8.2349 9.6553 9.6553 9.7931 9.7931 10.7609 10.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6490-0.1398 ( 8562 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4488 -5.4488 -4.9415 -4.9415 2.9665 2.9665 3.1431 3.1431 3.5682 3.5682 4.3180 4.3180 4.9762 4.9762 5.3184 5.3184 8.7535 8.7535 9.3378 9.3378 9.8187 9.8187 10.2142 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4203 0.0000 ( 8573 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8412 -5.8412 -4.9757 -4.9757 2.5502 2.5502 3.6386 3.6386 4.2392 4.2392 4.6670 4.6670 5.4211 5.4211 5.9058 5.9058 8.9098 8.9098 9.0270 9.0270 9.5404 9.5404 10.2460 10.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4203 0.2570 ( 8551 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.7317 -5.7317 -4.9654 -4.9654 2.6901 2.6901 3.4498 3.4498 4.0274 4.0274 4.4167 4.4167 5.5562 5.5562 5.7347 5.7347 8.5441 8.5441 9.4310 9.4310 9.5102 9.5102 10.4697 10.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4203 0.5139 ( 8562 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4488 -5.4488 -4.9415 -4.9415 2.9665 2.9665 3.1431 3.1431 3.5682 3.5682 4.3180 4.3180 4.9762 4.9762 5.3184 5.3184 8.7535 8.7535 9.3378 9.3378 9.8187 9.8187 10.2142 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4203 0.7709 ( 8548 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1336 -5.1336 -4.9192 -4.9192 2.8463 2.8463 3.0495 3.0495 3.5341 3.5341 4.0300 4.0300 4.4628 4.4628 4.8519 4.8519 9.0655 9.0655 9.3881 9.3881 9.8102 9.8102 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4203-1.0278 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9905 -4.9905 -4.9107 -4.9107 2.7957 2.7957 3.0177 3.0177 3.3266 3.3266 3.9487 3.9487 4.4640 4.4640 4.6569 4.6569 9.1113 9.1113 9.5820 9.5820 9.7132 9.7132 10.3384 10.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4203-0.7709 ( 8548 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1336 -5.1336 -4.9192 -4.9192 2.8463 2.8463 3.0495 3.0495 3.5341 3.5341 4.0300 4.0300 4.4628 4.4628 4.8519 4.8519 9.0655 9.0655 9.3881 9.3881 9.8102 9.8102 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4203-0.5139 ( 8562 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4488 -5.4488 -4.9415 -4.9415 2.9665 2.9665 3.1431 3.1431 3.5682 3.5682 4.3180 4.3180 4.9762 4.9762 5.3184 5.3184 8.7535 8.7535 9.3378 9.3378 9.8187 9.8187 10.2142 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4203-0.2570 ( 8551 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.7317 -5.7317 -4.9654 -4.9654 2.6901 2.6901 3.4498 3.4498 4.0274 4.0274 4.4167 4.4167 5.5562 5.5562 5.7347 5.7347 8.5441 8.5441 9.4310 9.4310 9.5102 9.5102 10.4697 10.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3831-0.2342 ( 8557 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.7276 -5.7276 -4.9715 -4.9715 2.7141 2.7141 3.4547 3.4547 4.0600 4.0600 4.4417 4.4417 5.5013 5.5013 5.6315 5.6315 8.5029 8.5029 9.4634 9.4634 9.6124 9.6124 10.4104 10.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3831 0.0227 ( 8577 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8188 -5.8188 -5.0068 -5.0068 2.6123 2.6123 3.6544 3.6544 4.2524 4.2524 4.6131 4.6131 5.4185 5.4185 5.8531 5.8531 8.8647 8.8647 9.0117 9.0117 9.5668 9.5668 10.2621 10.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3831 0.2797 ( 8562 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6939 -5.6939 -5.0144 -5.0144 2.7362 2.7362 3.4574 3.4574 4.0200 4.0200 4.4316 4.4316 5.5389 5.5389 5.7439 5.7439 8.4989 8.4989 9.3984 9.3984 9.4448 9.4448 10.5161 10.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3831 0.5367 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4064 -5.4064 -4.9897 -4.9897 2.8520 2.8520 3.0446 3.0446 3.8610 3.8610 4.3264 4.3264 4.9379 4.9379 5.3927 5.3927 8.6724 8.6724 9.2167 9.2167 9.8180 9.8180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3831-1.2621 ( 8554 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1080 -5.1080 -4.9437 -4.9437 2.7575 2.7575 2.8952 2.8952 3.6877 3.6877 4.0207 4.0207 4.6286 4.6286 4.9300 4.9300 8.9761 8.9761 9.2569 9.2569 9.8315 9.8315 10.3485 10.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3831-1.0051 ( 8567 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9874 -4.9874 -4.9132 -4.9132 2.7457 2.7457 2.9879 2.9879 3.3883 3.3883 3.9363 3.9363 4.4640 4.4640 4.7226 4.7226 9.0712 9.0712 9.5657 9.5657 9.7242 9.7242 10.3542 10.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3831-0.7482 ( 8557 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1426 -5.1426 -4.9106 -4.9106 2.8867 2.8867 3.1539 3.1539 3.4311 3.4311 4.0971 4.0971 4.2902 4.2902 4.8586 4.8586 9.1005 9.1005 9.4518 9.4518 9.7926 9.7926 10.1901 10.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3831-0.4912 ( 8559 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4589 -5.4589 -4.9306 -4.9306 3.0438 3.0438 3.2169 3.2169 3.4233 3.4233 4.3436 4.3436 4.9060 4.9060 5.2926 5.2926 8.7536 8.7536 9.4315 9.4315 9.8403 9.8403 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1544-0.3513 ( 8577 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1686 -21.1686 -21.1358 -21.1358 -5.8188 -5.8188 -5.0068 -5.0068 2.6123 2.6123 3.6544 3.6544 4.2524 4.2524 4.6131 4.6131 5.4185 5.4185 5.8531 5.8531 8.8647 8.8647 9.0117 9.0117 9.5668 9.5668 10.2621 10.2621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1544-0.0944 ( 8572 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0384 -6.0384 -5.0769 -5.0769 2.4101 2.4101 4.0227 4.0227 4.4688 4.4688 5.4031 5.4031 5.8458 5.8458 5.9013 5.9013 8.6329 8.6329 8.9998 8.9998 9.3072 9.3072 10.2378 10.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1544 0.1626 ( 8563 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0150 -6.0150 -5.1110 -5.1110 2.5035 2.5035 4.0396 4.0396 4.4310 4.4310 5.2354 5.2354 5.8348 5.8348 5.9874 5.9874 8.6892 8.6892 8.9515 8.9515 9.2657 9.2657 10.4280 10.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1544 0.4195 ( 8554 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.7567 -5.7567 -5.0896 -5.0896 2.7809 2.7809 3.6640 3.6640 4.2927 4.2927 4.5328 4.5328 5.3656 5.3656 5.7120 5.7120 8.7930 8.7930 8.9654 8.9654 9.6392 9.6392 10.2867 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1544-1.3792 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.3803 -5.3803 -5.0205 -5.0205 2.7737 2.7737 3.2403 3.2403 3.8390 3.8390 4.3613 4.3613 4.8468 4.8468 5.3110 5.3110 8.5267 8.5267 9.3680 9.3680 9.9045 9.9045 10.3141 10.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1544-1.1222 ( 8567 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1139 -5.1139 -4.9340 -4.9340 2.3785 2.3785 2.9261 2.9261 3.9094 3.9094 4.4451 4.4451 4.5451 4.5451 4.9023 4.9023 8.4465 8.4465 9.6610 9.6610 9.8591 9.8591 10.5412 10.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1544-0.8653 ( 8564 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1352 -5.1352 -4.9130 -4.9130 2.4423 2.4423 2.9952 2.9952 3.7911 3.7911 4.2395 4.2395 4.6855 4.6855 4.8667 4.8667 8.5445 8.5445 9.6760 9.6760 9.8910 9.8910 10.4327 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1544-0.6083 ( 8562 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4488 -5.4488 -4.9415 -4.9415 2.9665 2.9665 3.1431 3.1431 3.5682 3.5682 4.3180 4.3180 4.9762 4.9762 5.3184 5.3184 8.7535 8.7535 9.3378 9.3378 9.8187 9.8187 10.2142 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0744-0.4685 ( 8562 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6939 -5.6939 -5.0144 -5.0144 2.7362 2.7362 3.4574 3.4574 4.0200 4.0200 4.4316 4.4316 5.5389 5.5389 5.7439 5.7439 8.4989 8.4989 9.3984 9.3984 9.4448 9.4448 10.5161 10.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0744-0.2115 ( 8563 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1624 -21.1624 -21.1204 -21.1204 -6.0150 -6.0150 -5.1110 -5.1110 2.5035 2.5035 4.0396 4.0396 4.4310 4.4310 5.2354 5.2354 5.8348 5.8348 5.9874 5.9874 8.6892 8.6892 8.9515 8.9515 9.2657 9.2657 10.4280 10.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0744 0.0455 ( 8599 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6474 -21.6474 -21.1600 -21.1600 -21.1098 -21.1098 -6.1184 -6.1184 -5.1808 -5.1808 2.4944 2.4944 4.4233 4.4233 4.4609 4.4609 5.3105 5.3105 6.1416 6.1416 6.2065 6.2065 8.6765 8.6765 8.6774 8.6774 9.1593 9.1593 10.7572 10.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0744 0.3024 ( 8570 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.9618 -5.9618 -5.1863 -5.1863 2.7386 2.7386 3.9727 3.9727 4.5017 4.5017 5.2081 5.2081 5.6001 5.6001 5.8145 5.8145 8.6016 8.6016 9.0008 9.0008 9.3901 9.3901 10.2336 10.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0744-1.4963 ( 8557 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6076 -5.6076 -5.1232 -5.1232 2.8514 2.8514 3.6457 3.6457 3.9877 3.9877 4.5617 4.5617 5.3077 5.3077 5.4183 5.4183 8.2646 8.2646 9.4564 9.4564 9.7970 9.7970 10.1411 10.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0744-1.2393 ( 8576 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.2428 -5.2428 -5.0145 -5.0145 2.4291 2.4291 2.9482 2.9482 4.1861 4.1861 4.5059 4.5059 4.9566 4.9566 5.0773 5.0773 8.0240 8.0240 9.7163 9.7163 9.8876 9.8876 10.7610 10.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0744-0.9824 ( 8550 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1122 -5.1122 -4.9304 -4.9304 2.1270 2.1270 2.8308 2.8308 4.2134 4.2134 4.4088 4.4088 4.7665 4.7665 5.0785 5.0785 8.0348 8.0348 9.7835 9.7835 9.9610 9.9610 10.8909 10.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0744-0.7254 ( 8536 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3066 -5.3066 -4.9447 -4.9447 2.5868 2.5868 2.8764 2.8764 3.8266 3.8266 4.4050 4.4050 5.1443 5.1443 5.2277 5.2277 8.2349 8.2349 9.6553 9.6553 9.7931 9.7932 10.7609 10.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3031-0.5856 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4064 -5.4064 -4.9897 -4.9897 2.8520 2.8520 3.0446 3.0446 3.8610 3.8610 4.3264 4.3264 4.9379 4.9379 5.3927 5.3927 8.6724 8.6724 9.2167 9.2167 9.8180 9.8180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3031-0.3286 ( 8554 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.7567 -5.7567 -5.0896 -5.0896 2.7809 2.7809 3.6640 3.6640 4.2927 4.2927 4.5328 4.5328 5.3656 5.3656 5.7120 5.7120 8.7930 8.7930 8.9654 8.9654 9.6392 9.6392 10.2868 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3031-0.0717 ( 8570 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.9618 -5.9618 -5.1863 -5.1863 2.7386 2.7386 3.9727 3.9727 4.5017 4.5017 5.2081 5.2081 5.6001 5.6001 5.8145 5.8145 8.6016 8.6016 9.0008 9.0008 9.3901 9.3901 10.2336 10.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3031 0.1853 ( 8585 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.9315 -5.9315 -5.2269 -5.2269 2.8777 2.8777 3.9265 3.9265 4.4606 4.4606 5.1524 5.1524 5.4704 5.4704 5.9218 5.9218 8.6610 8.6610 8.9539 8.9539 9.3454 9.3454 10.4490 10.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3031-1.6134 ( 8550 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6750 -5.6750 -5.1918 -5.1918 3.0038 3.0038 3.5817 3.5817 4.3755 4.3755 4.5408 4.5408 5.2088 5.2088 5.5659 5.5659 8.7781 8.7781 8.8966 8.8966 9.7268 9.7268 10.3072 10.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3031-1.3565 ( 8560 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3106 -5.3106 -5.0959 -5.0959 2.7266 2.7266 3.0913 3.0913 4.1938 4.1938 4.3641 4.3641 4.7600 4.7600 5.3588 5.3588 8.4319 8.4319 9.2616 9.2616 9.9087 9.9087 10.4241 10.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3031-1.0995 ( 8571 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0744 -5.0744 -4.9717 -4.9717 2.2751 2.2751 2.8147 2.8147 4.1139 4.1139 4.4509 4.4509 4.6330 4.6330 4.9991 4.9991 8.2887 8.2887 9.5922 9.5922 9.8702 9.8702 10.6551 10.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3031-0.8425 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1063 -5.1063 -4.9401 -4.9401 2.3355 2.3355 2.8478 2.8478 4.0498 4.0498 4.2722 4.2722 4.7863 4.7863 4.8985 4.8985 8.3973 8.3973 9.6151 9.6151 9.8940 9.8940 10.5517 10.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2980 0.2342 ( 8554 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1080 -5.1080 -4.9437 -4.9437 2.7575 2.7575 2.8952 2.8952 3.6877 3.6877 4.0207 4.0207 4.6286 4.6286 4.9300 4.9300 8.9761 8.9761 9.2569 9.2569 9.8315 9.8315 10.3485 10.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2980 0.4912 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.3803 -5.3803 -5.0205 -5.0205 2.7737 2.7737 3.2403 3.2403 3.8390 3.8390 4.3613 4.3613 4.8468 4.8468 5.3110 5.3110 8.5267 8.5267 9.3680 9.3680 9.9045 9.9045 10.3141 10.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2980 0.7482 ( 8557 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6076 -5.6076 -5.1232 -5.1232 2.8514 2.8514 3.6457 3.6457 3.9877 3.9877 4.5617 4.5617 5.3077 5.3077 5.4183 5.4183 8.2646 8.2646 9.4564 9.4564 9.7970 9.7970 10.1411 10.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2980 1.0051 ( 8550 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6750 -5.6750 -5.1918 -5.1918 3.0038 3.0038 3.5817 3.5817 4.3755 4.3755 4.5408 4.5408 5.2088 5.2088 5.5659 5.5659 8.7781 8.7781 8.8966 8.8966 9.7268 9.7268 10.3072 10.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2980-0.7936 ( 8550 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1739 -21.1739 -21.1391 -21.1391 -5.5478 -5.5478 -5.1919 -5.1919 2.9759 2.9759 3.3029 3.3029 4.3235 4.3235 4.5458 4.5458 5.3278 5.3278 5.3720 5.3720 8.3061 8.3061 9.4019 9.4019 9.5869 9.5869 10.3809 10.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2980-0.5367 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.2819 -5.2819 -5.1256 -5.1256 2.7477 2.7477 2.9737 2.9737 4.3185 4.3185 4.4837 4.4837 4.6233 4.6233 5.4087 5.4087 8.4460 8.4460 9.1698 9.1698 9.8803 9.8803 10.4840 10.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2980-0.2797 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0287 -5.0287 -5.0216 -5.0216 2.6444 2.6444 2.7486 2.7486 3.9277 3.9277 3.9818 3.9818 4.6200 4.6200 5.2237 5.2237 8.8359 8.8359 9.0882 9.0882 9.8441 9.8441 10.5042 10.5042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2980-0.0227 ( 8575 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9674 -4.9674 -4.9298 -4.9298 2.5498 2.5498 2.9436 2.9436 3.5189 3.5189 3.8598 3.8598 4.6577 4.6577 4.8955 4.8955 8.8530 8.8530 9.5740 9.5740 9.6816 9.6816 10.5309 10.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0693 0.1171 ( 8567 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9874 -4.9874 -4.9132 -4.9132 2.7457 2.7457 2.9879 2.9879 3.3883 3.3883 3.9363 3.9363 4.4640 4.4640 4.7226 4.7226 9.0712 9.0712 9.5657 9.5657 9.7242 9.7242 10.3542 10.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0693 0.3741 ( 8567 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1139 -5.1139 -4.9340 -4.9340 2.3785 2.3785 2.9261 2.9261 3.9094 3.9094 4.4451 4.4451 4.5451 4.5451 4.9023 4.9023 8.4465 8.4465 9.6610 9.6610 9.8591 9.8591 10.5412 10.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0693 0.6310 ( 8576 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.2428 -5.2428 -5.0145 -5.0145 2.4291 2.4291 2.9482 2.9482 4.1861 4.1861 4.5059 4.5059 4.9566 4.9566 5.0773 5.0773 8.0240 8.0240 9.7163 9.7163 9.8876 9.8876 10.7610 10.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0693 0.8880 ( 8560 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3106 -5.3106 -5.0959 -5.0959 2.7266 2.7266 3.0913 3.0913 4.1938 4.1938 4.3641 4.3641 4.7600 4.7600 5.3588 5.3588 8.4319 8.4319 9.2616 9.2616 9.9087 9.9087 10.4241 10.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0693-0.9107 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.2819 -5.2819 -5.1256 -5.1256 2.7477 2.7477 2.9737 2.9737 4.3185 4.3185 4.4837 4.4837 4.6233 4.6233 5.4087 5.4087 8.4460 8.4460 9.1698 9.1698 9.8803 9.8803 10.4840 10.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0693-0.6538 ( 8561 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.1812 -5.1812 -5.0769 -5.0769 2.3688 2.3688 2.8234 2.8234 4.4839 4.4839 4.5871 4.5871 4.9618 4.9618 5.0323 5.0323 7.9130 7.9130 9.6975 9.6975 9.7917 9.7917 10.8972 10.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0693-0.3968 ( 8571 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0744 -5.0744 -4.9717 -4.9717 2.2751 2.2751 2.8147 2.8147 4.1139 4.1139 4.4509 4.4509 4.6330 4.6330 4.9991 4.9991 8.2887 8.2887 9.5922 9.5922 9.8702 9.8702 10.6551 10.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0693-0.1398 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9789 -4.9789 -4.9200 -4.9200 2.6401 2.6401 2.9518 2.9518 3.4952 3.4952 3.8697 3.8697 4.5644 4.5644 4.8114 4.8114 8.9673 8.9673 9.5534 9.5534 9.7201 9.7201 10.4186 10.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8405 0.0000 ( 8557 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1426 -5.1426 -4.9106 -4.9106 2.8867 2.8867 3.1539 3.1539 3.4311 3.4311 4.0971 4.0971 4.2902 4.2902 4.8586 4.8586 9.1005 9.1005 9.4518 9.4518 9.7926 9.7926 10.1901 10.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8405 0.2570 ( 8564 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1352 -5.1352 -4.9130 -4.9130 2.4423 2.4423 2.9952 2.9952 3.7911 3.7911 4.2395 4.2395 4.6855 4.6855 4.8667 4.8667 8.5445 8.5445 9.6760 9.6760 9.8910 9.8910 10.4327 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8405 0.5139 ( 8550 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1122 -5.1122 -4.9304 -4.9304 2.1270 2.1270 2.8308 2.8308 4.2134 4.2134 4.4088 4.4088 4.7665 4.7665 5.0785 5.0785 8.0348 8.0348 9.7835 9.7835 9.9610 9.9610 10.8909 10.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8405 0.7709 ( 8571 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0744 -5.0744 -4.9717 -4.9717 2.2751 2.2751 2.8147 2.8147 4.1139 4.1139 4.4509 4.4509 4.6330 4.6330 4.9991 4.9991 8.2887 8.2887 9.5922 9.5922 9.8702 9.8702 10.6551 10.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8405-1.0278 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0287 -5.0287 -5.0216 -5.0216 2.6444 2.6444 2.7486 2.7486 3.9277 3.9277 3.9818 3.9818 4.6200 4.6200 5.2237 5.2237 8.8359 8.8359 9.0882 9.0882 9.8441 9.8441 10.5042 10.5042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8405-0.7709 ( 8571 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0744 -5.0744 -4.9717 -4.9717 2.2751 2.2751 2.8147 2.8147 4.1139 4.1139 4.4509 4.4509 4.6330 4.6330 4.9991 4.9991 8.2887 8.2887 9.5922 9.5922 9.8702 9.8702 10.6551 10.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8405-0.5139 ( 8550 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1122 -5.1122 -4.9304 -4.9304 2.1270 2.1270 2.8308 2.8308 4.2134 4.2134 4.4088 4.4088 4.7665 4.7665 5.0785 5.0785 8.0348 8.0348 9.7835 9.7835 9.9610 9.9610 10.8909 10.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8405-0.2570 ( 8564 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1352 -5.1352 -4.9130 -4.9130 2.4423 2.4423 2.9952 2.9952 3.7911 3.7911 4.2395 4.2395 4.6855 4.6855 4.8667 4.8667 8.5445 8.5445 9.6760 9.6760 9.8910 9.8910 10.4327 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6118-0.1171 ( 8559 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4589 -5.4589 -4.9306 -4.9306 3.0438 3.0438 3.2169 3.2169 3.4233 3.4233 4.3436 4.3436 4.9060 4.9060 5.2926 5.2926 8.7536 8.7536 9.4315 9.4315 9.8403 9.8403 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6118 0.1398 ( 8562 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4488 -5.4488 -4.9415 -4.9415 2.9665 2.9665 3.1431 3.1431 3.5682 3.5682 4.3180 4.3180 4.9762 4.9762 5.3184 5.3184 8.7535 8.7535 9.3378 9.3378 9.8187 9.8187 10.2142 10.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6118 0.3968 ( 8536 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3066 -5.3066 -4.9447 -4.9447 2.5868 2.5868 2.8764 2.8764 3.8266 3.8266 4.4050 4.4050 5.1443 5.1443 5.2277 5.2277 8.2349 8.2349 9.6553 9.6553 9.7931 9.7931 10.7609 10.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6118 0.6538 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1063 -5.1063 -4.9401 -4.9401 2.3355 2.3355 2.8478 2.8478 4.0498 4.0498 4.2722 4.2722 4.7863 4.7863 4.8985 4.8985 8.3973 8.3973 9.6151 9.6151 9.8940 9.8940 10.5517 10.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6118-1.1450 ( 8575 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9674 -4.9674 -4.9298 -4.9298 2.5498 2.5498 2.9436 2.9436 3.5189 3.5189 3.8598 3.8598 4.6577 4.6577 4.8955 4.8955 8.8530 8.8530 9.5740 9.5740 9.6816 9.6816 10.5309 10.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6118-0.8880 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9789 -4.9789 -4.9200 -4.9200 2.6401 2.6401 2.9518 2.9518 3.4952 3.4952 3.8697 3.8697 4.5644 4.5644 4.8114 4.8114 8.9673 8.9673 9.5534 9.5534 9.7201 9.7201 10.4186 10.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6118-0.6310 ( 8564 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1352 -5.1352 -4.9130 -4.9130 2.4423 2.4423 2.9952 2.9952 3.7911 3.7911 4.2395 4.2395 4.6855 4.6855 4.8667 4.8667 8.5445 8.5445 9.6760 9.6760 9.8910 9.8910 10.4327 10.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6118-0.3741 ( 8553 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3327 -5.3327 -4.9178 -4.9178 2.6805 2.6805 3.0970 3.0970 3.4857 3.4857 4.3634 4.3634 5.0141 5.0141 5.2830 5.2830 8.3318 8.3318 9.6726 9.6726 9.8784 9.8784 10.6323 10.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5746-0.3513 ( 8559 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.3298 -5.3298 -4.9222 -4.9222 2.6707 2.6707 3.2354 3.2354 3.4198 3.4198 4.3685 4.3685 4.9077 4.9077 5.2699 5.2699 8.3221 8.3221 9.7024 9.7024 9.9417 9.9417 10.6064 10.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5746-0.0944 ( 8555 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4346 -5.4346 -4.9592 -4.9592 2.8942 2.8942 3.3591 3.3591 3.4938 3.4938 4.3576 4.3576 4.8668 4.8668 5.2884 5.2884 8.6641 8.6641 9.4400 9.4400 9.8731 9.8731 10.2059 10.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5746 0.1626 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4064 -5.4064 -4.9897 -4.9897 2.8520 2.8520 3.0446 3.0446 3.8610 3.8610 4.3264 4.3264 4.9379 4.9379 5.3927 5.3927 8.6724 8.6724 9.2167 9.2167 9.8180 9.8180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5746 0.4195 ( 8541 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.2559 -5.2559 -4.9979 -4.9979 2.4690 2.4690 2.7624 2.7624 4.1943 4.1943 4.4844 4.4844 5.1046 5.1046 5.2095 5.2095 8.0797 8.0797 9.6582 9.6582 9.7270 9.7270 10.9341 10.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5746-1.3792 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0649 -5.0649 -4.9801 -4.9801 2.2512 2.2512 2.7644 2.7644 4.2054 4.2054 4.3581 4.3581 4.7284 4.7284 5.0419 5.0419 8.2531 8.2531 9.5637 9.5637 9.8889 9.8889 10.6751 10.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5746-1.1222 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9601 -4.9601 -4.9364 -4.9364 2.5158 2.5158 2.9467 2.9467 3.4963 3.4963 3.8885 3.8885 4.6738 4.6738 4.9446 4.9446 8.8023 8.8023 9.6128 9.6128 9.6356 9.6356 10.6101 10.6101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5746-0.8653 ( 8567 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9874 -4.9874 -4.9132 -4.9132 2.7457 2.7457 2.9879 2.9879 3.3883 3.3883 3.9363 3.9363 4.4640 4.4640 4.7226 4.7226 9.0712 9.0712 9.5657 9.5657 9.7242 9.7242 10.3542 10.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5746-0.6083 ( 8574 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1469 -5.1469 -4.9025 -4.9025 2.5102 2.5102 3.1287 3.1287 3.5962 3.5962 4.2641 4.2641 4.5457 4.5457 4.8863 4.8863 8.6168 8.6168 9.7197 9.7197 9.8730 9.8730 10.3830 10.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3459-0.4685 ( 8555 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4346 -5.4346 -4.9592 -4.9592 2.8942 2.8942 3.3591 3.3591 3.4938 3.4938 4.3576 4.3576 4.8668 4.8668 5.2884 5.2884 8.6641 8.6641 9.4400 9.4400 9.8731 9.8731 10.2059 10.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3459-0.2115 ( 8560 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1390 -21.1390 -5.6825 -5.6825 -5.0307 -5.0307 2.7745 2.7745 3.5738 3.5738 3.9925 3.9925 4.4987 4.4987 5.4021 5.4021 5.5271 5.5271 8.3803 8.3803 9.4722 9.4722 9.7214 9.7214 10.2459 10.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3459 0.0455 ( 8554 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.7567 -5.7567 -5.0896 -5.0896 2.7809 2.7809 3.6640 3.6640 4.2927 4.2927 4.5328 4.5328 5.3656 5.3656 5.7120 5.7120 8.7930 8.7930 8.9654 8.9654 9.6392 9.6392 10.2867 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3459 0.3024 ( 8543 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6231 -5.6231 -5.1028 -5.1028 2.8553 2.8553 3.3697 3.3697 4.1632 4.1632 4.4812 4.4812 5.4558 5.4558 5.5851 5.5851 8.4071 8.4071 9.3885 9.3885 9.4708 9.4708 10.5176 10.5176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3459-1.4963 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3404 -5.3404 -5.0627 -5.0627 2.7978 2.7978 2.9520 2.9520 4.1612 4.1612 4.3950 4.3950 4.7819 4.7819 5.4357 5.4357 8.5492 8.5492 9.1462 9.1462 9.8423 9.8423 10.4361 10.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3459-1.2393 ( 8569 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0699 -5.0699 -4.9808 -4.9808 2.6767 2.6767 2.7862 2.7862 3.8280 3.8280 4.0263 4.0263 4.6282 4.6282 5.1316 5.1316 8.8789 8.8789 9.1370 9.1370 9.8415 9.8415 10.4581 10.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3459-0.9824 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9789 -4.9789 -4.9200 -4.9200 2.6401 2.6401 2.9518 2.9518 3.4952 3.4952 3.8697 3.8697 4.5644 4.5644 4.8114 4.8114 8.9673 8.9673 9.5534 9.5534 9.7201 9.7201 10.4186 10.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3459-0.7254 ( 8548 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1336 -5.1336 -4.9192 -4.9192 2.8463 2.8463 3.0495 3.0495 3.5341 3.5341 4.0300 4.0300 4.4628 4.4628 4.8519 4.8519 9.0655 9.0655 9.3881 9.3881 9.8102 9.8102 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1172-0.5856 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.4064 -5.4064 -4.9897 -4.9897 2.8520 2.8520 3.0446 3.0446 3.8610 3.8610 4.3264 4.3264 4.9379 4.9379 5.3927 5.3927 8.6724 8.6724 9.2167 9.2167 9.8180 9.8180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1172-0.3286 ( 8554 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.7567 -5.7567 -5.0896 -5.0896 2.7809 2.7809 3.6640 3.6640 4.2927 4.2927 4.5328 4.5328 5.3656 5.3656 5.7120 5.7120 8.7930 8.7930 8.9654 8.9654 9.6392 9.6392 10.2868 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1172-0.0717 ( 8570 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.9618 -5.9618 -5.1863 -5.1863 2.7386 2.7386 3.9727 3.9727 4.5017 4.5017 5.2081 5.2081 5.6001 5.6001 5.8145 5.8145 8.6016 8.6016 9.0008 9.0008 9.3901 9.3901 10.2336 10.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1172 0.1853 ( 8585 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.9315 -5.9315 -5.2269 -5.2269 2.8777 2.8777 3.9265 3.9265 4.4606 4.4606 5.1524 5.1524 5.4704 5.4704 5.9218 5.9218 8.6610 8.6610 8.9539 8.9539 9.3454 9.3454 10.4490 10.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1172-1.6134 ( 8550 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6750 -5.6750 -5.1918 -5.1918 3.0038 3.0038 3.5817 3.5817 4.3755 4.3755 4.5408 4.5408 5.2088 5.2088 5.5659 5.5659 8.7781 8.7781 8.8966 8.8966 9.7268 9.7268 10.3072 10.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1172-1.3565 ( 8560 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3106 -5.3106 -5.0959 -5.0959 2.7266 2.7266 3.0913 3.0913 4.1938 4.1938 4.3641 4.3641 4.7600 4.7600 5.3588 5.3588 8.4319 8.4319 9.2616 9.2616 9.9087 9.9087 10.4241 10.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1172-1.0995 ( 8571 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0744 -5.0744 -4.9717 -4.9717 2.2751 2.2751 2.8147 2.8147 4.1139 4.1139 4.4509 4.4509 4.6330 4.6330 4.9991 4.9991 8.2887 8.2887 9.5922 9.5922 9.8702 9.8702 10.6551 10.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1172-0.8425 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1063 -5.1063 -4.9401 -4.9401 2.3355 2.3355 2.8478 2.8478 4.0498 4.0498 4.2722 4.2722 4.7863 4.7863 4.8985 4.8985 8.3973 8.3973 9.6151 9.6151 9.8940 9.8940 10.5517 10.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1115-0.7027 ( 8541 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.2559 -5.2559 -4.9979 -4.9979 2.4690 2.4690 2.7624 2.7624 4.1943 4.1943 4.4844 4.4844 5.1046 5.1046 5.2095 5.2095 8.0797 8.0797 9.6582 9.6582 9.7270 9.7270 10.9341 10.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1115-0.4457 ( 8543 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6231 -5.6231 -5.1028 -5.1028 2.8553 2.8553 3.3697 3.3697 4.1632 4.1632 4.4812 4.4812 5.4558 5.4558 5.5851 5.5851 8.4071 8.4071 9.3885 9.3885 9.4708 9.4708 10.5176 10.5176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1115-0.1888 ( 8585 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.9315 -5.9315 -5.2269 -5.2269 2.8777 2.8777 3.9265 3.9265 4.4606 4.4606 5.1524 5.1524 5.4704 5.4704 5.9218 5.9218 8.6610 8.6610 8.9539 8.9539 9.3454 9.3454 10.4490 10.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1115 0.0682 ( 8585 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6474 -21.6474 -21.1600 -21.1600 -21.1098 -21.1098 -6.0324 -6.0324 -5.3023 -5.3023 2.9415 2.9415 4.4417 4.4417 4.4793 4.4793 4.6740 4.6740 6.1026 6.1026 6.1683 6.1683 8.6781 8.6781 8.6795 8.6795 9.1594 9.1594 10.7483 10.7484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1115-1.7305 ( 8571 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.8814 -5.8814 -5.2924 -5.2924 3.1595 3.1595 3.7795 3.7795 4.5130 4.5130 5.0249 5.0249 5.4071 5.4071 5.7992 5.7992 8.6050 8.6050 8.9876 8.9876 9.4307 9.4307 10.2849 10.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1115-1.4736 ( 8559 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1739 -21.1739 -21.1391 -21.1391 -5.5381 -5.5381 -5.2037 -5.2037 2.9414 2.9414 3.4470 3.4470 4.2413 4.2413 4.5847 4.5847 5.2666 5.2666 5.3163 5.3163 8.2410 8.2410 9.4285 9.4285 9.7290 9.7290 10.2164 10.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1115-1.2166 ( 8561 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.1812 -5.1812 -5.0769 -5.0769 2.3688 2.3688 2.8234 2.8234 4.4839 4.4839 4.5871 4.5871 4.9618 4.9618 5.0323 5.0323 7.9130 7.9130 9.6975 9.6975 9.7917 9.7917 10.8972 10.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1115-0.9597 ( 8565 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1479 -21.1479 -5.0698 -5.0698 -4.9706 -4.9706 2.0385 2.0385 2.7090 2.7090 4.4997 4.4997 4.5613 4.5613 4.8473 4.8473 4.9554 4.9554 7.8618 7.8618 9.7915 9.7915 9.9646 9.9646 11.0877 11.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4895 0.1171 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0649 -5.0649 -4.9801 -4.9801 2.2512 2.2512 2.7644 2.7644 4.2054 4.2054 4.3581 4.3581 4.7284 4.7284 5.0419 5.0419 8.2531 8.2531 9.5637 9.5637 9.8889 9.8889 10.6751 10.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4895 0.3741 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3404 -5.3404 -5.0627 -5.0627 2.7978 2.7978 2.9520 2.9520 4.1612 4.1612 4.3950 4.3950 4.7819 4.7819 5.4357 5.4357 8.5492 8.5492 9.1462 9.1462 9.8423 9.8423 10.4361 10.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4895 0.6310 ( 8550 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6750 -5.6750 -5.1918 -5.1918 3.0038 3.0038 3.5817 3.5817 4.3755 4.3755 4.5408 4.5408 5.2088 5.2088 5.5659 5.5659 8.7781 8.7781 8.8966 8.8966 9.7268 9.7268 10.3072 10.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4895 0.8880 ( 8571 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.8814 -5.8814 -5.2924 -5.2924 3.1595 3.1595 3.7795 3.7795 4.5130 4.5130 5.0249 5.0249 5.4071 5.4071 5.7992 5.7992 8.6050 8.6050 8.9876 8.9876 9.4307 9.4307 10.2849 10.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4895-0.9107 ( 8572 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.8648 -5.8648 -5.3132 -5.3132 3.3030 3.3030 3.6612 3.6612 4.4949 4.4949 5.0677 5.0677 5.3000 5.3000 5.8445 5.8445 8.6293 8.6293 8.9685 8.9685 9.4099 9.4099 10.3826 10.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4895-0.6538 ( 8542 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6292 -5.6292 -5.2460 -5.2460 3.1499 3.1499 3.4785 3.4785 4.4237 4.4237 4.6085 4.6085 5.0705 5.0705 5.5116 5.5116 8.8185 8.8185 8.8301 8.8301 9.7685 9.7685 10.3246 10.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4895-0.3968 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.2819 -5.2819 -5.1256 -5.1256 2.7477 2.7477 2.9737 2.9737 4.3185 4.3185 4.4837 4.4837 4.6233 4.6233 5.4087 5.4087 8.4460 8.4460 9.1698 9.1698 9.8803 9.8803 10.4840 10.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4895-0.1398 ( 8582 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0281 -5.0281 -5.0168 -5.0168 2.2272 2.2272 2.7556 2.7556 4.2318 4.2318 4.4101 4.4101 4.6878 4.6878 5.0807 5.0807 8.2043 8.2043 9.5524 9.5524 9.8805 9.8805 10.7183 10.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2608 0.0000 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9601 -4.9601 -4.9364 -4.9364 2.5158 2.5158 2.9467 2.9467 3.4963 3.4963 3.8885 3.8885 4.6738 4.6738 4.9446 4.9446 8.8023 8.8023 9.6128 9.6128 9.6356 9.6356 10.6101 10.6101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2608 0.2570 ( 8569 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0699 -5.0699 -4.9808 -4.9808 2.6767 2.6767 2.7862 2.7862 3.8280 3.8280 4.0263 4.0263 4.6282 4.6282 5.1316 5.1316 8.8789 8.8789 9.1370 9.1370 9.8415 9.8415 10.4581 10.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2608 0.5139 ( 8560 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3106 -5.3106 -5.0959 -5.0959 2.7266 2.7266 3.0913 3.0913 4.1938 4.1938 4.3641 4.3641 4.7600 4.7600 5.3588 5.3588 8.4319 8.4319 9.2616 9.2616 9.9087 9.9087 10.4241 10.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2608 0.7709 ( 8559 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1739 -21.1739 -21.1391 -21.1391 -5.5381 -5.5381 -5.2037 -5.2037 2.9414 2.9414 3.4470 3.4470 4.2413 4.2413 4.5847 4.5847 5.2666 5.2666 5.3163 5.3163 8.2410 8.2410 9.4285 9.4285 9.7290 9.7290 10.2164 10.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2608-1.0278 ( 8542 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6292 -5.6292 -5.2460 -5.2460 3.1499 3.1499 3.4785 3.4785 4.4237 4.4237 4.6085 4.6085 5.0705 5.0705 5.5116 5.5116 8.8185 8.8185 8.8301 8.8301 9.7685 9.7685 10.3246 10.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2608-0.7709 ( 8559 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1739 -21.1739 -21.1391 -21.1391 -5.5381 -5.5381 -5.2037 -5.2037 2.9414 2.9414 3.4470 3.4470 4.2413 4.2413 4.5847 4.5847 5.2666 5.2666 5.3163 5.3163 8.2410 8.2410 9.4285 9.4285 9.7290 9.7290 10.2164 10.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2608-0.5139 ( 8560 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3106 -5.3106 -5.0959 -5.0959 2.7266 2.7266 3.0913 3.0913 4.1938 4.1938 4.3641 4.3641 4.7600 4.7600 5.3588 5.3588 8.4319 8.4319 9.2616 9.2616 9.9087 9.9087 10.4241 10.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2608-0.2570 ( 8569 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0699 -5.0699 -4.9808 -4.9808 2.6767 2.6767 2.7862 2.7862 3.8280 3.8280 4.0263 4.0263 4.6282 4.6282 5.1316 5.1316 8.8789 8.8789 9.1370 9.1370 9.8415 9.8415 10.4581 10.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0321-0.1171 ( 8567 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9874 -4.9874 -4.9132 -4.9132 2.7457 2.7457 2.9879 2.9879 3.3883 3.3883 3.9363 3.9363 4.4640 4.4640 4.7226 4.7226 9.0712 9.0712 9.5657 9.5657 9.7242 9.7242 10.3542 10.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0321 0.1398 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9789 -4.9789 -4.9200 -4.9200 2.6401 2.6401 2.9518 2.9518 3.4952 3.4952 3.8697 3.8697 4.5644 4.5644 4.8114 4.8114 8.9673 8.9673 9.5534 9.5534 9.7201 9.7201 10.4186 10.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0321 0.3968 ( 8571 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0744 -5.0744 -4.9717 -4.9717 2.2751 2.2751 2.8147 2.8147 4.1139 4.1139 4.4509 4.4509 4.6330 4.6330 4.9991 4.9991 8.2887 8.2887 9.5922 9.5922 9.8702 9.8702 10.6551 10.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0321 0.6538 ( 8561 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.1812 -5.1812 -5.0769 -5.0769 2.3688 2.3688 2.8234 2.8234 4.4839 4.4839 4.5871 4.5871 4.9618 4.9618 5.0323 5.0323 7.9130 7.9130 9.6975 9.6975 9.7917 9.7917 10.8972 10.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0321-1.1450 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.2819 -5.2819 -5.1256 -5.1256 2.7477 2.7477 2.9737 2.9737 4.3185 4.3185 4.4837 4.4837 4.6233 4.6233 5.4087 5.4087 8.4460 8.4460 9.1698 9.1698 9.8803 9.8803 10.4840 10.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0321-0.8880 ( 8560 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3106 -5.3106 -5.0959 -5.0959 2.7266 2.7266 3.0913 3.0913 4.1938 4.1938 4.3641 4.3641 4.7600 4.7600 5.3588 5.3588 8.4319 8.4319 9.2616 9.2616 9.9087 9.9087 10.4241 10.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0321-0.6310 ( 8576 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.2428 -5.2428 -5.0145 -5.0145 2.4291 2.4291 2.9482 2.9482 4.1861 4.1861 4.5059 4.5059 4.9566 4.9566 5.0773 5.0773 8.0240 8.0240 9.7163 9.7163 9.8876 9.8876 10.7610 10.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0321-0.3741 ( 8567 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1139 -5.1139 -4.9340 -4.9340 2.3785 2.3785 2.9261 2.9261 3.9094 3.9094 4.4451 4.4451 4.5451 4.5451 4.9023 4.9023 8.4465 8.4465 9.6610 9.6610 9.8591 9.8591 10.5412 10.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8034-0.2342 ( 8574 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1469 -5.1469 -4.9025 -4.9025 2.5102 2.5102 3.1287 3.1287 3.5962 3.5962 4.2641 4.2641 4.5457 4.5457 4.8863 4.8863 8.6168 8.6168 9.7197 9.7197 9.8730 9.8730 10.3830 10.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8034 0.0227 ( 8548 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1336 -5.1336 -4.9192 -4.9192 2.8463 2.8463 3.0495 3.0495 3.5341 3.5341 4.0300 4.0300 4.4628 4.4628 4.8519 4.8519 9.0655 9.0655 9.3881 9.3881 9.8102 9.8102 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8034 0.2797 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1063 -5.1063 -4.9401 -4.9401 2.3355 2.3355 2.8478 2.8478 4.0498 4.0498 4.2722 4.2722 4.7863 4.7863 4.8985 4.8985 8.3973 8.3973 9.6151 9.6151 9.8940 9.8940 10.5517 10.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8034 0.5367 ( 8565 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1479 -21.1479 -5.0698 -5.0698 -4.9706 -4.9706 2.0385 2.0385 2.7090 2.7090 4.4997 4.4997 4.5613 4.5613 4.8473 4.8473 4.9554 4.9554 7.8618 7.8618 9.7915 9.7915 9.9646 9.9646 11.0876 11.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8034-1.2621 ( 8582 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0281 -5.0281 -5.0168 -5.0168 2.2272 2.2272 2.7556 2.7556 4.2318 4.2318 4.4101 4.4101 4.6878 4.6878 5.0807 5.0807 8.2043 8.2043 9.5524 9.5524 9.8805 9.8805 10.7183 10.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8034-1.0051 ( 8569 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0699 -5.0699 -4.9808 -4.9808 2.6767 2.6767 2.7862 2.7862 3.8280 3.8280 4.0263 4.0263 4.6282 4.6282 5.1316 5.1316 8.8789 8.8789 9.1370 9.1370 9.8415 9.8415 10.4581 10.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8034-0.7482 ( 8567 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1139 -5.1139 -4.9340 -4.9340 2.3785 2.3785 2.9261 2.9261 3.9094 3.9094 4.4451 4.4451 4.5451 4.5451 4.9023 4.9023 8.4465 8.4465 9.6610 9.6610 9.8591 9.8591 10.5412 10.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8034-0.4912 ( 8561 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1409 -5.1409 -4.9038 -4.9038 2.2262 2.2262 3.0111 3.0111 3.8612 3.8612 4.3377 4.3377 4.6426 4.6426 5.1781 5.1781 8.1936 8.1936 9.7734 9.7734 9.9582 9.9582 10.7240 10.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7662 0.4685 ( 8578 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6861 -21.6861 -21.2036 -21.2036 -21.1479 -21.1479 -5.1511 -5.1511 -4.8945 -4.8945 2.2711 2.2711 3.1387 3.1387 3.6683 3.6683 4.3129 4.3129 4.5852 4.5852 5.2156 5.2156 8.2558 8.2558 9.7684 9.7684 9.9572 9.9572 10.6614 10.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7662 0.7254 ( 8576 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1394 -5.1394 -4.9099 -4.9099 2.4830 2.4830 3.0656 3.0656 3.6854 3.6854 4.3482 4.3482 4.5001 4.5001 4.8823 4.8823 8.5788 8.5788 9.7176 9.7176 9.8551 9.8551 10.4295 10.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7662 0.9824 ( 8554 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1080 -5.1080 -4.9437 -4.9437 2.7575 2.7575 2.8952 2.8952 3.6877 3.6877 4.0207 4.0207 4.6286 4.6286 4.9300 4.9300 8.9761 8.9761 9.2569 9.2569 9.8315 9.8315 10.3485 10.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7662 1.2393 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0649 -5.0649 -4.9801 -4.9801 2.2512 2.2512 2.7644 2.7644 4.2054 4.2054 4.3581 4.3581 4.7284 4.7284 5.0419 5.0419 8.2531 8.2531 9.5637 9.5637 9.8889 9.8889 10.6751 10.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7662-0.5594 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1479 -21.1479 -5.0270 -5.0270 -5.0125 -5.0125 2.0045 2.0045 2.6667 2.6667 4.5656 4.5656 4.7618 4.7618 4.8084 4.8084 4.8877 4.8877 7.7851 7.7851 9.7943 9.7943 9.9663 9.9663 11.1817 11.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9949 0.3513 ( 8576 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.1394 -5.1394 -4.9099 -4.9099 2.4830 2.4830 3.0656 3.0656 3.6854 3.6854 4.3482 4.3482 4.5001 4.5001 4.8823 4.8823 8.5788 8.5788 9.7176 9.7176 9.8551 9.8551 10.4295 10.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9949 0.6083 ( 8565 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1940 -21.1940 -21.1466 -21.1466 -5.2980 -5.2980 -4.9568 -4.9568 2.5513 2.5513 3.0878 3.0878 3.7928 3.7928 4.4199 4.4199 4.9004 4.9004 5.1906 5.1906 8.1990 8.1990 9.7207 9.7207 9.9508 9.9508 10.7019 10.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9949 0.8653 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.3803 -5.3803 -5.0205 -5.0205 2.7737 2.7737 3.2403 3.2403 3.8390 3.8390 4.3613 4.3613 4.8468 4.8468 5.3110 5.3110 8.5267 8.5267 9.3680 9.3680 9.9045 9.9045 10.3141 10.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9949 1.1222 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3404 -5.3404 -5.0627 -5.0627 2.7978 2.7978 2.9520 2.9520 4.1612 4.1612 4.3950 4.3950 4.7819 4.7819 5.4357 5.4357 8.5492 8.5492 9.1462 9.1462 9.8423 9.8423 10.4361 10.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9949-0.6765 ( 8569 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.1932 -5.1932 -5.0635 -5.0635 2.3853 2.3853 2.7515 2.7515 4.4748 4.4748 4.5728 4.5728 4.9921 4.9921 5.1292 5.1292 7.9427 7.9427 9.6749 9.6749 9.7249 9.7249 11.0551 11.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9949-0.4195 ( 8582 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0281 -5.0281 -5.0168 -5.0168 2.2272 2.2272 2.7556 2.7556 4.2318 4.2318 4.4101 4.4101 4.6878 4.6878 5.0807 5.0807 8.2043 8.2043 9.5524 9.5524 9.8805 9.8805 10.7183 10.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9949-0.1626 ( 8575 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9674 -4.9674 -4.9298 -4.9298 2.5498 2.5498 2.9436 2.9436 3.5189 3.5189 3.8598 3.8598 4.6577 4.6577 4.8955 4.8955 8.8530 8.8530 9.5740 9.5740 9.6816 9.6816 10.5309 10.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9949 0.0944 ( 8570 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9905 -4.9905 -4.9107 -4.9107 2.7957 2.7957 3.0177 3.0177 3.3266 3.3266 3.9487 3.9487 4.4640 4.4640 4.6569 4.6569 9.1113 9.1113 9.5820 9.5820 9.7132 9.7132 10.3384 10.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2236 0.2342 ( 8554 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.1080 -5.1080 -4.9437 -4.9437 2.7575 2.7575 2.8952 2.8952 3.6877 3.6877 4.0207 4.0207 4.6286 4.6286 4.9300 4.9300 8.9761 8.9761 9.2569 9.2569 9.8315 9.8315 10.3485 10.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2236 0.4912 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1493 -21.1493 -5.3803 -5.3803 -5.0205 -5.0205 2.7737 2.7737 3.2403 3.2403 3.8390 3.8390 4.3613 4.3613 4.8468 4.8468 5.3110 5.3110 8.5267 8.5267 9.3680 9.3680 9.9045 9.9045 10.3141 10.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2236 0.7482 ( 8557 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1738 -21.1738 -21.1391 -21.1391 -5.6076 -5.6076 -5.1232 -5.1232 2.8514 2.8514 3.6457 3.6457 3.9877 3.9877 4.5617 4.5617 5.3077 5.3077 5.4183 5.4183 8.2646 8.2646 9.4564 9.4564 9.7970 9.7970 10.1411 10.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2236 1.0051 ( 8550 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6750 -5.6750 -5.1918 -5.1918 3.0038 3.0038 3.5817 3.5817 4.3755 4.3755 4.5408 4.5408 5.2088 5.2088 5.5659 5.5659 8.7781 8.7781 8.8966 8.8966 9.7268 9.7268 10.3072 10.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2236-0.7936 ( 8550 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1739 -21.1739 -21.1391 -21.1391 -5.5478 -5.5478 -5.1919 -5.1919 2.9759 2.9759 3.3029 3.3029 4.3235 4.3235 4.5458 4.5458 5.3278 5.3278 5.3720 5.3720 8.3061 8.3061 9.4019 9.4019 9.5869 9.5869 10.3809 10.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2236-0.5367 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.2819 -5.2819 -5.1256 -5.1256 2.7477 2.7477 2.9737 2.9737 4.3185 4.3185 4.4837 4.4837 4.6233 4.6233 5.4087 5.4087 8.4460 8.4460 9.1698 9.1698 9.8803 9.8803 10.4840 10.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2236-0.2797 ( 8562 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6840 -21.6840 -21.1925 -21.1925 -21.1614 -21.1614 -5.0287 -5.0287 -5.0216 -5.0216 2.6444 2.6444 2.7486 2.7486 3.9277 3.9277 3.9818 3.9818 4.6200 4.6200 5.2237 5.2237 8.8359 8.8359 9.0882 9.0882 9.8441 9.8441 10.5042 10.5042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2236-0.0227 ( 8575 PWs) bands (ev): -42.6998 -42.6998 -38.9048 -38.9048 -21.6878 -21.6878 -21.1960 -21.1960 -21.1665 -21.1665 -4.9674 -4.9674 -4.9298 -4.9298 2.5498 2.5498 2.9436 2.9436 3.5189 3.5189 3.8598 3.8598 4.6577 4.6577 4.8955 4.8955 8.8530 8.8530 9.5740 9.5740 9.6816 9.6816 10.5309 10.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4523 0.1171 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0649 -5.0649 -4.9801 -4.9801 2.2512 2.2512 2.7644 2.7644 4.2054 4.2054 4.3581 4.3581 4.7284 4.7284 5.0419 5.0419 8.2531 8.2531 9.5637 9.5637 9.8889 9.8889 10.6751 10.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4523 0.3741 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.3404 -5.3404 -5.0627 -5.0627 2.7978 2.7978 2.9520 2.9520 4.1612 4.1612 4.3950 4.3950 4.7819 4.7819 5.4357 5.4357 8.5492 8.5492 9.1462 9.1462 9.8423 9.8423 10.4361 10.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4523 0.6310 ( 8550 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6750 -5.6750 -5.1918 -5.1918 3.0038 3.0038 3.5817 3.5817 4.3755 4.3755 4.5408 4.5408 5.2088 5.2088 5.5659 5.5659 8.7781 8.7781 8.8966 8.8966 9.7268 9.7268 10.3072 10.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4523 0.8880 ( 8571 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.8814 -5.8814 -5.2924 -5.2924 3.1595 3.1595 3.7795 3.7795 4.5130 4.5130 5.0249 5.0249 5.4071 5.4071 5.7992 5.7992 8.6050 8.6050 8.9876 8.9876 9.4307 9.4307 10.2849 10.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4523-0.9107 ( 8572 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.8648 -5.8648 -5.3132 -5.3132 3.3030 3.3030 3.6612 3.6612 4.4949 4.4949 5.0677 5.0677 5.3000 5.3000 5.8445 5.8445 8.6293 8.6293 8.9685 8.9685 9.4099 9.4099 10.3826 10.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4523-0.6538 ( 8542 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6610 -21.6610 -21.1687 -21.1687 -21.1358 -21.1358 -5.6292 -5.6292 -5.2460 -5.2460 3.1499 3.1499 3.4785 3.4785 4.4237 4.4237 4.6085 4.6085 5.0705 5.0705 5.5116 5.5116 8.8185 8.8185 8.8301 8.8301 9.7685 9.7685 10.3246 10.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4523-0.3968 ( 8557 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6746 -21.6746 -21.1840 -21.1840 -21.1494 -21.1494 -5.2819 -5.2819 -5.1256 -5.1256 2.7477 2.7477 2.9737 2.9737 4.3185 4.3185 4.4837 4.4837 4.6233 4.6233 5.4087 5.4087 8.4460 8.4460 9.1698 9.1698 9.8803 9.8803 10.4840 10.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4523-0.1398 ( 8582 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6851 -21.6851 -21.1989 -21.1989 -21.1538 -21.1538 -5.0281 -5.0281 -5.0168 -5.0168 2.2272 2.2272 2.7556 2.7556 4.2318 4.2318 4.4101 4.4101 4.6878 4.6878 5.0807 5.0807 8.2043 8.2043 9.5524 9.5524 9.8805 9.8805 10.7183 10.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1487 0.9369 ( 8568 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1479 -21.1479 -5.0270 -5.0270 -5.0125 -5.0125 2.0045 2.0045 2.6667 2.6667 4.5656 4.5656 4.7618 4.7618 4.8084 4.8084 4.8877 4.8877 7.7851 7.7851 9.7943 9.7943 9.9663 9.9663 11.1817 11.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1487 1.1939 ( 8569 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6796 -21.6796 -21.1941 -21.1941 -21.1466 -21.1466 -5.1932 -5.1932 -5.0635 -5.0635 2.3853 2.3853 2.7515 2.7515 4.4748 4.4748 4.5728 4.5728 4.9921 4.9921 5.1292 5.1292 7.9427 7.9427 9.6749 9.6749 9.7249 9.7249 11.0552 11.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1487 1.4508 ( 8550 PWs) bands (ev): -42.7056 -42.7056 -38.9056 -38.9056 -21.6650 -21.6650 -21.1739 -21.1739 -21.1391 -21.1391 -5.5478 -5.5478 -5.1919 -5.1919 2.9759 2.9759 3.3029 3.3029 4.3235 4.3235 4.5458 4.5458 5.3278 5.3278 5.3720 5.3720 8.3061 8.3061 9.4019 9.4019 9.5869 9.5869 10.3809 10.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1487 1.7078 ( 8572 PWs) bands (ev): -42.7089 -42.7089 -38.9061 -38.9061 -21.6522 -21.6522 -21.1625 -21.1625 -21.1204 -21.1204 -5.8648 -5.8648 -5.3132 -5.3132 3.3030 3.3030 3.6612 3.6612 4.4949 4.4949 5.0677 5.0677 5.3000 5.3000 5.8445 5.8445 8.6293 8.6293 8.9685 8.9685 9.4099 9.4099 10.3826 10.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1487-0.0909 ( 8552 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6474 -21.6474 -21.1600 -21.1600 -21.1098 -21.1098 -5.9878 -5.9878 -5.3614 -5.3614 3.2477 3.2477 4.2972 4.2972 4.4499 4.4499 4.4872 4.4872 6.0866 6.0866 6.1524 6.1524 8.6781 8.6781 8.6797 8.6797 9.1532 9.1532 10.7466 10.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9943 ev ! total energy = -155.14362865 Ry Harris-Foulkes estimate = -155.14362865 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -59.96643155 Ry hartree contribution = 37.01830104 Ry xc contribution = -31.48544072 Ry ewald contribution = -100.71005742 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiScS2.save init_run : 23.13s CPU 23.43s WALL ( 1 calls) electrons : 753.76s CPU 760.30s WALL ( 1 calls) Called by init_run: wfcinit : 22.74s CPU 22.95s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 643.04s CPU 648.19s WALL ( 12 calls) sum_band : 109.60s CPU 110.48s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.13s WALL ( 12 calls) newd : 0.96s CPU 0.98s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.68s CPU 1.72s WALL ( 6500 calls) cegterg : 619.39s CPU 623.27s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 9.79s CPU 9.89s WALL ( 3120 calls) addusdens : 0.78s CPU 0.78s WALL ( 12 calls) Called by *egterg: h_psi : 547.62s CPU 550.86s WALL ( 15168 calls) s_psi : 9.00s CPU 8.84s WALL ( 15168 calls) g_psi : 0.67s CPU 0.60s WALL ( 11788 calls) cdiaghg : 51.46s CPU 52.33s WALL ( 14648 calls) cegterg:over : 9.65s CPU 9.36s WALL ( 11788 calls) cegterg:upda : 10.47s CPU 10.61s WALL ( 11788 calls) cegterg:last : 2.33s CPU 2.49s WALL ( 3153 calls) cdiaghg:chol : 3.10s CPU 3.30s WALL ( 14648 calls) cdiaghg:inve : 1.05s CPU 1.19s WALL ( 14648 calls) cdiaghg:para : 3.24s CPU 3.25s WALL ( 29296 calls) Called by h_psi: h_psi:vloc : 525.62s CPU 528.75s WALL ( 15168 calls) h_psi:vnl : 21.32s CPU 21.38s WALL ( 15168 calls) add_vuspsi : 10.40s CPU 10.30s WALL ( 15168 calls) General routines calbec : 13.97s CPU 14.20s WALL ( 18288 calls) fft : 0.16s CPU 0.16s WALL ( 230 calls) fftw : 579.07s CPU 582.75s WALL ( 1440768 calls) Parallel routines fft_scatter : 128.56s CPU 129.75s WALL ( 1440998 calls) PWSCF : 13m11.06s CPU 13m25.76s WALL This run was terminated on: 20:49:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=