Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:25:58 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 22 14 4 572 276 51 Max 23 15 5 575 294 57 Sum 821 507 163 20641 10315 1923 bravais-lattice index = 14 lattice parameter (alat) = 6.0507 a.u. unit-cell volume = 216.6976 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 6.050695 celldm(2)= 1.000000 celldm(3)= 1.272545 celldm(4)= 0.417781 celldm(5)= 0.417781 celldm(6)= 0.475307 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.475307 0.879820 0.000000 ) a(3) = ( 0.531646 0.317054 1.111846 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.540233 -0.324112 ) b(2) = ( 0.000000 1.136596 -0.324112 ) b(3) = ( 0.000000 0.000000 0.899405 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 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= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1284865), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2569729), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3854594), wk = 0.0035273 k( 5) = ( 0.0000000 0.1262885 -0.0360124), wk = 0.0035273 k( 6) = ( 0.0000000 0.1262885 0.0924740), wk = 0.0035273 k( 7) = ( 0.0000000 0.1262885 0.2209605), wk = 0.0035273 k( 8) = ( 0.0000000 0.1262885 0.3494469), wk = 0.0035273 k( 9) = ( 0.0000000 0.1262885 -0.4214718), wk = 0.0035273 k( 10) = ( 0.0000000 0.1262885 -0.2929854), wk = 0.0035273 k( 11) = ( 0.0000000 0.1262885 -0.1644989), wk = 0.0035273 k( 12) = ( 0.0000000 0.2525770 -0.0720249), wk = 0.0035273 k( 13) = ( 0.0000000 0.2525770 0.0564616), wk = 0.0035273 k( 14) = ( 0.0000000 0.2525770 0.1849480), wk = 0.0035273 k( 15) = ( 0.0000000 0.2525770 0.3134345), wk = 0.0035273 k( 16) = ( 0.0000000 0.2525770 -0.4574843), wk = 0.0035273 k( 17) = ( 0.0000000 0.2525770 -0.3289978), wk = 0.0035273 k( 18) = ( 0.0000000 0.2525770 -0.2005113), wk = 0.0035273 k( 19) = ( 0.0000000 0.3788655 -0.1080373), wk = 0.0035273 k( 20) = ( 0.0000000 0.3788655 0.0204491), wk = 0.0035273 k( 21) = ( 0.0000000 0.3788655 0.1489356), wk = 0.0035273 k( 22) = ( 0.0000000 0.3788655 0.2774221), wk = 0.0035273 k( 23) = ( 0.0000000 0.3788655 -0.4934967), wk = 0.0035273 k( 24) = ( 0.0000000 0.3788655 -0.3650102), wk = 0.0035273 k( 25) = ( 0.0000000 0.3788655 -0.2365238), wk = 0.0035273 k( 26) = ( 0.0000000 0.5051540 -0.1440498), wk = 0.0035273 k( 27) = ( 0.0000000 0.5051540 -0.0155633), wk = 0.0035273 k( 28) = ( 0.0000000 0.5051540 0.1129232), wk = 0.0035273 k( 29) = ( 0.0000000 0.5051540 0.2414096), wk = 0.0035273 k( 30) = ( 0.0000000 0.5051540 -0.5295091), wk = 0.0035273 k( 31) = ( 0.0000000 0.5051540 -0.4010227), wk = 0.0035273 k( 32) = ( 0.0000000 0.5051540 -0.2725362), wk = 0.0035273 k( 33) = ( 0.1111111 -0.0600259 -0.0360124), wk = 0.0035273 k( 34) = ( 0.1111111 -0.0600259 0.0924740), wk = 0.0035273 k( 35) = ( 0.1111111 -0.0600259 0.2209605), wk = 0.0035273 k( 36) = ( 0.1111111 -0.0600259 0.3494469), wk = 0.0035273 k( 37) = ( 0.1111111 -0.0600259 -0.4214718), wk = 0.0035273 k( 38) = ( 0.1111111 -0.0600259 -0.2929854), wk = 0.0035273 k( 39) = ( 0.1111111 -0.0600259 -0.1644989), wk = 0.0035273 k( 40) = ( 0.1111111 0.0662626 -0.0720249), wk = 0.0035273 k( 41) = ( 0.1111111 0.0662626 0.0564616), wk = 0.0035273 k( 42) = ( 0.1111111 0.0662626 0.1849480), wk = 0.0035273 k( 43) = ( 0.1111111 0.0662626 0.3134345), wk = 0.0035273 k( 44) = ( 0.1111111 0.0662626 -0.4574843), wk = 0.0035273 k( 45) = ( 0.1111111 0.0662626 -0.3289978), wk = 0.0035273 k( 46) = ( 0.1111111 0.0662626 -0.2005113), wk = 0.0035273 k( 47) = ( 0.1111111 0.1925511 -0.1080373), wk = 0.0035273 k( 48) = ( 0.1111111 0.1925511 0.0204491), wk = 0.0035273 k( 49) = ( 0.1111111 0.1925511 0.1489356), wk = 0.0035273 k( 50) = ( 0.1111111 0.1925511 0.2774221), wk = 0.0035273 k( 51) = ( 0.1111111 0.1925511 -0.4934967), wk = 0.0035273 k( 52) = ( 0.1111111 0.1925511 -0.3650102), wk = 0.0035273 k( 53) = ( 0.1111111 0.1925511 -0.2365238), wk = 0.0035273 k( 54) = ( 0.1111111 0.3188396 -0.1440498), wk = 0.0035273 k( 55) = ( 0.1111111 0.3188396 -0.0155633), wk = 0.0035273 k( 56) = ( 0.1111111 0.3188396 0.1129232), wk = 0.0035273 k( 57) = ( 0.1111111 0.3188396 0.2414096), wk = 0.0035273 k( 58) = ( 0.1111111 0.3188396 -0.5295091), wk = 0.0035273 k( 59) = ( 0.1111111 0.3188396 -0.4010227), wk = 0.0035273 k( 60) = ( 0.1111111 0.3188396 -0.2725362), wk = 0.0035273 k( 61) = ( 0.1111111 0.4451281 -0.1800622), wk = 0.0035273 k( 62) = ( 0.1111111 0.4451281 -0.0515757), wk = 0.0035273 k( 63) = ( 0.1111111 0.4451281 0.0769107), wk = 0.0035273 k( 64) = ( 0.1111111 0.4451281 0.2053972), wk = 0.0035273 k( 65) = ( 0.1111111 0.4451281 -0.5655216), wk = 0.0035273 k( 66) = ( 0.1111111 0.4451281 -0.4370351), wk = 0.0035273 k( 67) = ( 0.1111111 0.4451281 -0.3085487), wk = 0.0035273 k( 68) = ( 0.1111111 -0.5651798 0.1080373), wk = 0.0035273 k( 69) = ( 0.1111111 -0.5651798 0.2365238), wk = 0.0035273 k( 70) = ( 0.1111111 -0.5651798 0.3650102), wk = 0.0035273 k( 71) = ( 0.1111111 -0.5651798 0.4934967), wk = 0.0035273 k( 72) = ( 0.1111111 -0.5651798 -0.2774221), wk = 0.0035273 k( 73) = ( 0.1111111 -0.5651798 -0.1489356), wk = 0.0035273 k( 74) = ( 0.1111111 -0.5651798 -0.0204491), wk = 0.0035273 k( 75) = ( 0.1111111 -0.4388914 0.0720249), wk = 0.0035273 k( 76) = ( 0.1111111 -0.4388914 0.2005113), wk = 0.0035273 k( 77) = ( 0.1111111 -0.4388914 0.3289978), wk = 0.0035273 k( 78) = ( 0.1111111 -0.4388914 0.4574843), wk = 0.0035273 k( 79) = ( 0.1111111 -0.4388914 -0.3134345), wk = 0.0035273 k( 80) = ( 0.1111111 -0.4388914 -0.1849480), wk = 0.0035273 k( 81) = ( 0.1111111 -0.4388914 -0.0564616), wk = 0.0035273 k( 82) = ( 0.1111111 -0.3126029 0.0360124), wk = 0.0035273 k( 83) = ( 0.1111111 -0.3126029 0.1644989), wk = 0.0035273 k( 84) = ( 0.1111111 -0.3126029 0.2929854), wk = 0.0035273 k( 85) = ( 0.1111111 -0.3126029 0.4214718), wk = 0.0035273 k( 86) = ( 0.1111111 -0.3126029 -0.3494469), wk = 0.0035273 k( 87) = ( 0.1111111 -0.3126029 -0.2209605), wk = 0.0035273 k( 88) = ( 0.1111111 -0.3126029 -0.0924740), wk = 0.0035273 k( 89) = ( 0.1111111 -0.1863144 0.0000000), wk = 0.0035273 k( 90) = ( 0.1111111 -0.1863144 0.1284865), wk = 0.0035273 k( 91) = ( 0.1111111 -0.1863144 0.2569729), wk = 0.0035273 k( 92) = ( 0.1111111 -0.1863144 0.3854594), wk = 0.0035273 k( 93) = ( 0.1111111 -0.1863144 -0.3854594), wk = 0.0035273 k( 94) = ( 0.1111111 -0.1863144 -0.2569729), wk = 0.0035273 k( 95) = ( 0.1111111 -0.1863144 -0.1284865), wk = 0.0035273 k( 96) = ( 0.2222222 -0.1200517 -0.0720249), wk = 0.0035273 k( 97) = ( 0.2222222 -0.1200517 0.0564616), wk = 0.0035273 k( 98) = ( 0.2222222 -0.1200517 0.1849480), wk = 0.0035273 k( 99) = ( 0.2222222 -0.1200517 0.3134345), wk = 0.0035273 k( 100) = ( 0.2222222 -0.1200517 -0.4574843), wk = 0.0035273 k( 101) = ( 0.2222222 -0.1200517 -0.3289978), wk = 0.0035273 k( 102) = ( 0.2222222 -0.1200517 -0.2005113), wk = 0.0035273 k( 103) = ( 0.2222222 0.0062368 -0.1080373), wk = 0.0035273 k( 104) = ( 0.2222222 0.0062368 0.0204491), wk = 0.0035273 k( 105) = ( 0.2222222 0.0062368 0.1489356), wk = 0.0035273 k( 106) = ( 0.2222222 0.0062368 0.2774221), wk = 0.0035273 k( 107) = ( 0.2222222 0.0062368 -0.4934967), wk = 0.0035273 k( 108) = ( 0.2222222 0.0062368 -0.3650102), wk = 0.0035273 k( 109) = ( 0.2222222 0.0062368 -0.2365238), wk = 0.0035273 k( 110) = ( 0.2222222 0.1325253 -0.1440498), wk = 0.0035273 k( 111) = ( 0.2222222 0.1325253 -0.0155633), wk = 0.0035273 k( 112) = ( 0.2222222 0.1325253 0.1129232), wk = 0.0035273 k( 113) = ( 0.2222222 0.1325253 0.2414096), wk = 0.0035273 k( 114) = ( 0.2222222 0.1325253 -0.5295091), wk = 0.0035273 k( 115) = ( 0.2222222 0.1325253 -0.4010227), wk = 0.0035273 k( 116) = ( 0.2222222 0.1325253 -0.2725362), wk = 0.0035273 k( 117) = ( 0.2222222 0.2588137 -0.1800622), wk = 0.0035273 k( 118) = ( 0.2222222 0.2588137 -0.0515757), wk = 0.0035273 k( 119) = ( 0.2222222 0.2588137 0.0769107), wk = 0.0035273 k( 120) = ( 0.2222222 0.2588137 0.2053972), wk = 0.0035273 k( 121) = ( 0.2222222 0.2588137 -0.5655216), wk = 0.0035273 k( 122) = ( 0.2222222 0.2588137 -0.4370351), wk = 0.0035273 k( 123) = ( 0.2222222 0.2588137 -0.3085487), wk = 0.0035273 k( 124) = ( 0.2222222 0.3851022 -0.2160746), wk = 0.0035273 k( 125) = ( 0.2222222 0.3851022 -0.0875882), wk = 0.0035273 k( 126) = ( 0.2222222 0.3851022 0.0408983), wk = 0.0035273 k( 127) = ( 0.2222222 0.3851022 0.1693847), wk = 0.0035273 k( 128) = ( 0.2222222 0.3851022 -0.6015340), wk = 0.0035273 k( 129) = ( 0.2222222 0.3851022 -0.4730476), wk = 0.0035273 k( 130) = ( 0.2222222 0.3851022 -0.3445611), wk = 0.0035273 k( 131) = ( 0.2222222 -0.6252057 0.0720249), wk = 0.0035273 k( 132) = ( 0.2222222 -0.6252057 0.2005113), wk = 0.0035273 k( 133) = ( 0.2222222 -0.6252057 0.3289978), wk = 0.0035273 k( 134) = ( 0.2222222 -0.6252057 0.4574843), wk = 0.0035273 k( 135) = ( 0.2222222 -0.6252057 -0.3134345), wk = 0.0035273 k( 136) = ( 0.2222222 -0.6252057 -0.1849480), wk = 0.0035273 k( 137) = ( 0.2222222 -0.6252057 -0.0564616), wk = 0.0035273 k( 138) = ( 0.2222222 -0.4989172 0.0360124), wk = 0.0035273 k( 139) = ( 0.2222222 -0.4989172 0.1644989), wk = 0.0035273 k( 140) = ( 0.2222222 -0.4989172 0.2929854), wk = 0.0035273 k( 141) = ( 0.2222222 -0.4989172 0.4214718), wk = 0.0035273 k( 142) = ( 0.2222222 -0.4989172 -0.3494469), wk = 0.0035273 k( 143) = ( 0.2222222 -0.4989172 -0.2209605), wk = 0.0035273 k( 144) = ( 0.2222222 -0.4989172 -0.0924740), wk = 0.0035273 k( 145) = ( 0.2222222 -0.3726287 0.0000000), wk = 0.0035273 k( 146) = ( 0.2222222 -0.3726287 0.1284865), wk = 0.0035273 k( 147) = ( 0.2222222 -0.3726287 0.2569729), wk = 0.0035273 k( 148) = ( 0.2222222 -0.3726287 0.3854594), wk = 0.0035273 k( 149) = ( 0.2222222 -0.3726287 -0.3854594), wk = 0.0035273 k( 150) = ( 0.2222222 -0.3726287 -0.2569729), wk = 0.0035273 k( 151) = ( 0.2222222 -0.3726287 -0.1284865), wk = 0.0035273 k( 152) = ( 0.2222222 -0.2463402 -0.0360124), wk = 0.0035273 k( 153) = ( 0.2222222 -0.2463402 0.0924740), wk = 0.0035273 k( 154) = ( 0.2222222 -0.2463402 0.2209605), wk = 0.0035273 k( 155) = ( 0.2222222 -0.2463402 0.3494469), wk = 0.0035273 k( 156) = ( 0.2222222 -0.2463402 -0.4214718), wk = 0.0035273 k( 157) = ( 0.2222222 -0.2463402 -0.2929854), wk = 0.0035273 k( 158) = ( 0.2222222 -0.2463402 -0.1644989), wk = 0.0035273 k( 159) = ( 0.3333333 -0.1800776 -0.1080373), wk = 0.0035273 k( 160) = ( 0.3333333 -0.1800776 0.0204491), wk = 0.0035273 k( 161) = ( 0.3333333 -0.1800776 0.1489356), wk = 0.0035273 k( 162) = ( 0.3333333 -0.1800776 0.2774221), wk = 0.0035273 k( 163) = ( 0.3333333 -0.1800776 -0.4934967), wk = 0.0035273 k( 164) = ( 0.3333333 -0.1800776 -0.3650102), wk = 0.0035273 k( 165) = ( 0.3333333 -0.1800776 -0.2365238), wk = 0.0035273 k( 166) = ( 0.3333333 -0.0537891 -0.1440498), wk = 0.0035273 k( 167) = ( 0.3333333 -0.0537891 -0.0155633), wk = 0.0035273 k( 168) = ( 0.3333333 -0.0537891 0.1129232), wk = 0.0035273 k( 169) = ( 0.3333333 -0.0537891 0.2414096), wk = 0.0035273 k( 170) = ( 0.3333333 -0.0537891 -0.5295091), wk = 0.0035273 k( 171) = ( 0.3333333 -0.0537891 -0.4010227), wk = 0.0035273 k( 172) = ( 0.3333333 -0.0537891 -0.2725362), wk = 0.0035273 k( 173) = ( 0.3333333 0.0724994 -0.1800622), wk = 0.0035273 k( 174) = ( 0.3333333 0.0724994 -0.0515757), wk = 0.0035273 k( 175) = ( 0.3333333 0.0724994 0.0769107), wk = 0.0035273 k( 176) = ( 0.3333333 0.0724994 0.2053972), wk = 0.0035273 k( 177) = ( 0.3333333 0.0724994 -0.5655216), wk = 0.0035273 k( 178) = ( 0.3333333 0.0724994 -0.4370351), wk = 0.0035273 k( 179) = ( 0.3333333 0.0724994 -0.3085487), wk = 0.0035273 k( 180) = ( 0.3333333 0.1987879 -0.2160746), wk = 0.0035273 k( 181) = ( 0.3333333 0.1987879 -0.0875882), wk = 0.0035273 k( 182) = ( 0.3333333 0.1987879 0.0408983), wk = 0.0035273 k( 183) = ( 0.3333333 0.1987879 0.1693847), wk = 0.0035273 k( 184) = ( 0.3333333 0.1987879 -0.6015340), wk = 0.0035273 k( 185) = ( 0.3333333 0.1987879 -0.4730476), wk = 0.0035273 k( 186) = ( 0.3333333 0.1987879 -0.3445611), wk = 0.0035273 k( 187) = ( 0.3333333 0.3250764 -0.2520871), wk = 0.0035273 k( 188) = ( 0.3333333 0.3250764 -0.1236006), wk = 0.0035273 k( 189) = ( 0.3333333 0.3250764 0.0048858), wk = 0.0035273 k( 190) = ( 0.3333333 0.3250764 0.1333723), wk = 0.0035273 k( 191) = ( 0.3333333 0.3250764 -0.6375465), wk = 0.0035273 k( 192) = ( 0.3333333 0.3250764 -0.5090600), wk = 0.0035273 k( 193) = ( 0.3333333 0.3250764 -0.3805735), wk = 0.0035273 k( 194) = ( 0.3333333 -0.6852316 0.0360124), wk = 0.0035273 k( 195) = ( 0.3333333 -0.6852316 0.1644989), wk = 0.0035273 k( 196) = ( 0.3333333 -0.6852316 0.2929854), wk = 0.0035273 k( 197) = ( 0.3333333 -0.6852316 0.4214718), wk = 0.0035273 k( 198) = ( 0.3333333 -0.6852316 -0.3494469), wk = 0.0035273 k( 199) = ( 0.3333333 -0.6852316 -0.2209605), wk = 0.0035273 k( 200) = ( 0.3333333 -0.6852316 -0.0924740), wk = 0.0035273 k( 201) = ( 0.3333333 -0.5589431 0.0000000), wk = 0.0035273 k( 202) = ( 0.3333333 -0.5589431 0.1284865), wk = 0.0035273 k( 203) = ( 0.3333333 -0.5589431 0.2569729), wk = 0.0035273 k( 204) = ( 0.3333333 -0.5589431 0.3854594), wk = 0.0035273 k( 205) = ( 0.3333333 -0.5589431 -0.3854594), wk = 0.0035273 k( 206) = ( 0.3333333 -0.5589431 -0.2569729), wk = 0.0035273 k( 207) = ( 0.3333333 -0.5589431 -0.1284865), wk = 0.0035273 k( 208) = ( 0.3333333 -0.4326546 -0.0360124), wk = 0.0035273 k( 209) = ( 0.3333333 -0.4326546 0.0924740), wk = 0.0035273 k( 210) = ( 0.3333333 -0.4326546 0.2209605), wk = 0.0035273 k( 211) = ( 0.3333333 -0.4326546 0.3494469), wk = 0.0035273 k( 212) = ( 0.3333333 -0.4326546 -0.4214718), wk = 0.0035273 k( 213) = ( 0.3333333 -0.4326546 -0.2929854), wk = 0.0035273 k( 214) = ( 0.3333333 -0.4326546 -0.1644989), wk = 0.0035273 k( 215) = ( 0.3333333 -0.3063661 -0.0720249), wk = 0.0035273 k( 216) = ( 0.3333333 -0.3063661 0.0564616), wk = 0.0035273 k( 217) = ( 0.3333333 -0.3063661 0.1849480), wk = 0.0035273 k( 218) = ( 0.3333333 -0.3063661 0.3134345), wk = 0.0035273 k( 219) = ( 0.3333333 -0.3063661 -0.4574843), wk = 0.0035273 k( 220) = ( 0.3333333 -0.3063661 -0.3289978), wk = 0.0035273 k( 221) = ( 0.3333333 -0.3063661 -0.2005113), wk = 0.0035273 k( 222) = ( 0.4444444 -0.2401035 -0.1440498), wk = 0.0035273 k( 223) = ( 0.4444444 -0.2401035 -0.0155633), wk = 0.0035273 k( 224) = ( 0.4444444 -0.2401035 0.1129232), wk = 0.0035273 k( 225) = ( 0.4444444 -0.2401035 0.2414096), wk = 0.0035273 k( 226) = ( 0.4444444 -0.2401035 -0.5295091), wk = 0.0035273 k( 227) = ( 0.4444444 -0.2401035 -0.4010227), wk = 0.0035273 k( 228) = ( 0.4444444 -0.2401035 -0.2725362), wk = 0.0035273 k( 229) = ( 0.4444444 -0.1138150 -0.1800622), wk = 0.0035273 k( 230) = ( 0.4444444 -0.1138150 -0.0515757), wk = 0.0035273 k( 231) = ( 0.4444444 -0.1138150 0.0769107), wk = 0.0035273 k( 232) = ( 0.4444444 -0.1138150 0.2053972), wk = 0.0035273 k( 233) = ( 0.4444444 -0.1138150 -0.5655216), wk = 0.0035273 k( 234) = ( 0.4444444 -0.1138150 -0.4370351), wk = 0.0035273 k( 235) = ( 0.4444444 -0.1138150 -0.3085487), wk = 0.0035273 k( 236) = ( 0.4444444 0.0124735 -0.2160746), wk = 0.0035273 k( 237) = ( 0.4444444 0.0124735 -0.0875882), wk = 0.0035273 k( 238) = ( 0.4444444 0.0124735 0.0408983), wk = 0.0035273 k( 239) = ( 0.4444444 0.0124735 0.1693847), wk = 0.0035273 k( 240) = ( 0.4444444 0.0124735 -0.6015340), wk = 0.0035273 k( 241) = ( 0.4444444 0.0124735 -0.4730476), wk = 0.0035273 k( 242) = ( 0.4444444 0.0124735 -0.3445611), wk = 0.0035273 k( 243) = ( 0.4444444 0.1387620 -0.2520871), wk = 0.0035273 k( 244) = ( 0.4444444 0.1387620 -0.1236006), wk = 0.0035273 k( 245) = ( 0.4444444 0.1387620 0.0048858), wk = 0.0035273 k( 246) = ( 0.4444444 0.1387620 0.1333723), wk = 0.0035273 k( 247) = ( 0.4444444 0.1387620 -0.6375465), wk = 0.0035273 k( 248) = ( 0.4444444 0.1387620 -0.5090600), wk = 0.0035273 k( 249) = ( 0.4444444 0.1387620 -0.3805735), wk = 0.0035273 k( 250) = ( 0.4444444 0.2650505 -0.2880995), wk = 0.0035273 k( 251) = ( 0.4444444 0.2650505 -0.1596131), wk = 0.0035273 k( 252) = ( 0.4444444 0.2650505 -0.0311266), wk = 0.0035273 k( 253) = ( 0.4444444 0.2650505 0.0973599), wk = 0.0035273 k( 254) = ( 0.4444444 0.2650505 -0.6735589), wk = 0.0035273 k( 255) = ( 0.4444444 0.2650505 -0.5450724), wk = 0.0035273 k( 256) = ( 0.4444444 0.2650505 -0.4165860), wk = 0.0035273 k( 257) = ( 0.4444444 -0.7452575 0.0000000), wk = 0.0035273 k( 258) = ( 0.4444444 -0.7452575 0.1284865), wk = 0.0035273 k( 259) = ( 0.4444444 -0.7452575 0.2569729), wk = 0.0035273 k( 260) = ( 0.4444444 -0.7452575 0.3854594), wk = 0.0035273 k( 261) = ( 0.4444444 -0.7452575 -0.3854594), wk = 0.0035273 k( 262) = ( 0.4444444 -0.7452575 -0.2569729), wk = 0.0035273 k( 263) = ( 0.4444444 -0.7452575 -0.1284865), wk = 0.0035273 k( 264) = ( 0.4444444 -0.6189690 -0.0360124), wk = 0.0035273 k( 265) = ( 0.4444444 -0.6189690 0.0924740), wk = 0.0035273 k( 266) = ( 0.4444444 -0.6189690 0.2209605), wk = 0.0035273 k( 267) = ( 0.4444444 -0.6189690 0.3494469), wk = 0.0035273 k( 268) = ( 0.4444444 -0.6189690 -0.4214718), wk = 0.0035273 k( 269) = ( 0.4444444 -0.6189690 -0.2929854), wk = 0.0035273 k( 270) = ( 0.4444444 -0.6189690 -0.1644989), wk = 0.0035273 k( 271) = ( 0.4444444 -0.4926805 -0.0720249), wk = 0.0035273 k( 272) = ( 0.4444444 -0.4926805 0.0564616), wk = 0.0035273 k( 273) = ( 0.4444444 -0.4926805 0.1849480), wk = 0.0035273 k( 274) = ( 0.4444444 -0.4926805 0.3134345), wk = 0.0035273 k( 275) = ( 0.4444444 -0.4926805 -0.4574843), wk = 0.0035273 k( 276) = ( 0.4444444 -0.4926805 -0.3289978), wk = 0.0035273 k( 277) = ( 0.4444444 -0.4926805 -0.2005113), wk = 0.0035273 k( 278) = ( 0.4444444 -0.3663920 -0.1080373), wk = 0.0035273 k( 279) = ( 0.4444444 -0.3663920 0.0204491), wk = 0.0035273 k( 280) = ( 0.4444444 -0.3663920 0.1489356), wk = 0.0035273 k( 281) = ( 0.4444444 -0.3663920 0.2774221), wk = 0.0035273 k( 282) = ( 0.4444444 -0.3663920 -0.4934967), wk = 0.0035273 k( 283) = ( 0.4444444 -0.3663920 -0.3650102), wk = 0.0035273 k( 284) = ( 0.4444444 -0.3663920 -0.2365238), wk = 0.0035273 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0035273 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0035273 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0035273 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0035273 k( 9) = ( 0.0000000 0.1111111 -0.4285714), wk = 0.0035273 k( 10) = ( 0.0000000 0.1111111 -0.2857143), wk = 0.0035273 k( 11) = ( 0.0000000 0.1111111 -0.1428571), wk = 0.0035273 k( 12) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0035273 k( 13) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0035273 k( 14) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0035273 k( 15) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0035273 k( 16) = ( 0.0000000 0.2222222 -0.4285714), wk = 0.0035273 k( 17) = ( 0.0000000 0.2222222 -0.2857143), wk = 0.0035273 k( 18) = ( 0.0000000 0.2222222 -0.1428571), wk = 0.0035273 k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0035273 k( 20) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0035273 k( 21) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0035273 k( 22) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0035273 k( 23) = ( 0.0000000 0.3333333 -0.4285714), wk = 0.0035273 k( 24) = ( 0.0000000 0.3333333 -0.2857143), wk = 0.0035273 k( 25) = ( 0.0000000 0.3333333 -0.1428571), wk = 0.0035273 k( 26) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0035273 k( 27) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0035273 k( 28) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0035273 k( 29) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0035273 k( 30) = ( 0.0000000 0.4444444 -0.4285714), wk = 0.0035273 k( 31) = ( 0.0000000 0.4444444 -0.2857143), wk = 0.0035273 k( 32) = ( 0.0000000 0.4444444 -0.1428571), wk = 0.0035273 k( 33) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0035273 k( 34) = ( 0.1111111 -0.0000000 0.1428571), wk = 0.0035273 k( 35) = ( 0.1111111 -0.0000000 0.2857143), wk = 0.0035273 k( 36) = ( 0.1111111 -0.0000000 0.4285714), wk = 0.0035273 k( 37) = ( 0.1111111 -0.0000000 -0.4285714), wk = 0.0035273 k( 38) = ( 0.1111111 -0.0000000 -0.2857143), wk = 0.0035273 k( 39) = ( 0.1111111 -0.0000000 -0.1428571), wk = 0.0035273 k( 40) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0035273 k( 41) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0035273 k( 42) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0035273 k( 43) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0035273 k( 44) = ( 0.1111111 0.1111111 -0.4285714), wk = 0.0035273 k( 45) = ( 0.1111111 0.1111111 -0.2857143), wk = 0.0035273 k( 46) = ( 0.1111111 0.1111111 -0.1428571), wk = 0.0035273 k( 47) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0035273 k( 48) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0035273 k( 49) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0035273 k( 50) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0035273 k( 51) = ( 0.1111111 0.2222222 -0.4285714), wk = 0.0035273 k( 52) = ( 0.1111111 0.2222222 -0.2857143), wk = 0.0035273 k( 53) = ( 0.1111111 0.2222222 -0.1428571), wk = 0.0035273 k( 54) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0035273 k( 55) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0035273 k( 56) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0035273 k( 57) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0035273 k( 58) = ( 0.1111111 0.3333333 -0.4285714), wk = 0.0035273 k( 59) = ( 0.1111111 0.3333333 -0.2857143), wk = 0.0035273 k( 60) = ( 0.1111111 0.3333333 -0.1428571), wk = 0.0035273 k( 61) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0035273 k( 62) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0035273 k( 63) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0035273 k( 64) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0035273 k( 65) = ( 0.1111111 0.4444444 -0.4285714), wk = 0.0035273 k( 66) = ( 0.1111111 0.4444444 -0.2857143), wk = 0.0035273 k( 67) = ( 0.1111111 0.4444444 -0.1428571), wk = 0.0035273 k( 68) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0035273 k( 69) = ( 0.1111111 -0.4444444 0.1428571), wk = 0.0035273 k( 70) = ( 0.1111111 -0.4444444 0.2857143), wk = 0.0035273 k( 71) = ( 0.1111111 -0.4444444 0.4285714), wk = 0.0035273 k( 72) = ( 0.1111111 -0.4444444 -0.4285714), wk = 0.0035273 k( 73) = ( 0.1111111 -0.4444444 -0.2857143), wk = 0.0035273 k( 74) = ( 0.1111111 -0.4444444 -0.1428571), wk = 0.0035273 k( 75) = ( 0.1111111 -0.3333333 -0.0000000), wk = 0.0035273 k( 76) = ( 0.1111111 -0.3333333 0.1428571), wk = 0.0035273 k( 77) = ( 0.1111111 -0.3333333 0.2857143), wk = 0.0035273 k( 78) = ( 0.1111111 -0.3333333 0.4285714), wk = 0.0035273 k( 79) = ( 0.1111111 -0.3333333 -0.4285714), wk = 0.0035273 k( 80) = ( 0.1111111 -0.3333333 -0.2857143), wk = 0.0035273 k( 81) = ( 0.1111111 -0.3333333 -0.1428571), wk = 0.0035273 k( 82) = ( 0.1111111 -0.2222222 -0.0000000), wk = 0.0035273 k( 83) = ( 0.1111111 -0.2222222 0.1428571), wk = 0.0035273 k( 84) = ( 0.1111111 -0.2222222 0.2857143), wk = 0.0035273 k( 85) = ( 0.1111111 -0.2222222 0.4285714), wk = 0.0035273 k( 86) = ( 0.1111111 -0.2222222 -0.4285714), wk = 0.0035273 k( 87) = ( 0.1111111 -0.2222222 -0.2857143), wk = 0.0035273 k( 88) = ( 0.1111111 -0.2222222 -0.1428571), wk = 0.0035273 k( 89) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0035273 k( 90) = ( 0.1111111 -0.1111111 0.1428571), wk = 0.0035273 k( 91) = ( 0.1111111 -0.1111111 0.2857143), wk = 0.0035273 k( 92) = ( 0.1111111 -0.1111111 0.4285714), wk = 0.0035273 k( 93) = ( 0.1111111 -0.1111111 -0.4285714), wk = 0.0035273 k( 94) = ( 0.1111111 -0.1111111 -0.2857143), wk = 0.0035273 k( 95) = ( 0.1111111 -0.1111111 -0.1428571), wk = 0.0035273 k( 96) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0035273 k( 97) = ( 0.2222222 -0.0000000 0.1428571), wk = 0.0035273 k( 98) = ( 0.2222222 -0.0000000 0.2857143), wk = 0.0035273 k( 99) = ( 0.2222222 -0.0000000 0.4285714), wk = 0.0035273 k( 100) = ( 0.2222222 -0.0000000 -0.4285714), wk = 0.0035273 k( 101) = ( 0.2222222 -0.0000000 -0.2857143), wk = 0.0035273 k( 102) = ( 0.2222222 -0.0000000 -0.1428571), wk = 0.0035273 k( 103) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0035273 k( 104) = ( 0.2222222 0.1111111 0.1428571), wk = 0.0035273 k( 105) = ( 0.2222222 0.1111111 0.2857143), wk = 0.0035273 k( 106) = ( 0.2222222 0.1111111 0.4285714), wk = 0.0035273 k( 107) = ( 0.2222222 0.1111111 -0.4285714), wk = 0.0035273 k( 108) = ( 0.2222222 0.1111111 -0.2857143), wk = 0.0035273 k( 109) = ( 0.2222222 0.1111111 -0.1428571), wk = 0.0035273 k( 110) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0035273 k( 111) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0035273 k( 112) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0035273 k( 113) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0035273 k( 114) = ( 0.2222222 0.2222222 -0.4285714), wk = 0.0035273 k( 115) = ( 0.2222222 0.2222222 -0.2857143), wk = 0.0035273 k( 116) = ( 0.2222222 0.2222222 -0.1428571), wk = 0.0035273 k( 117) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0035273 k( 118) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0035273 k( 119) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0035273 k( 120) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0035273 k( 121) = ( 0.2222222 0.3333333 -0.4285714), wk = 0.0035273 k( 122) = ( 0.2222222 0.3333333 -0.2857143), wk = 0.0035273 k( 123) = ( 0.2222222 0.3333333 -0.1428571), wk = 0.0035273 k( 124) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0035273 k( 125) = ( 0.2222222 0.4444444 0.1428571), wk = 0.0035273 k( 126) = ( 0.2222222 0.4444444 0.2857143), wk = 0.0035273 k( 127) = ( 0.2222222 0.4444444 0.4285714), wk = 0.0035273 k( 128) = ( 0.2222222 0.4444444 -0.4285714), wk = 0.0035273 k( 129) = ( 0.2222222 0.4444444 -0.2857143), wk = 0.0035273 k( 130) = ( 0.2222222 0.4444444 -0.1428571), wk = 0.0035273 k( 131) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0035273 k( 132) = ( 0.2222222 -0.4444444 0.1428571), wk = 0.0035273 k( 133) = ( 0.2222222 -0.4444444 0.2857143), wk = 0.0035273 k( 134) = ( 0.2222222 -0.4444444 0.4285714), wk = 0.0035273 k( 135) = ( 0.2222222 -0.4444444 -0.4285714), wk = 0.0035273 k( 136) = ( 0.2222222 -0.4444444 -0.2857143), wk = 0.0035273 k( 137) = ( 0.2222222 -0.4444444 -0.1428571), wk = 0.0035273 k( 138) = ( 0.2222222 -0.3333333 -0.0000000), wk = 0.0035273 k( 139) = ( 0.2222222 -0.3333333 0.1428571), wk = 0.0035273 k( 140) = ( 0.2222222 -0.3333333 0.2857143), wk = 0.0035273 k( 141) = ( 0.2222222 -0.3333333 0.4285714), wk = 0.0035273 k( 142) = ( 0.2222222 -0.3333333 -0.4285714), wk = 0.0035273 k( 143) = ( 0.2222222 -0.3333333 -0.2857143), wk = 0.0035273 k( 144) = ( 0.2222222 -0.3333333 -0.1428571), wk = 0.0035273 k( 145) = ( 0.2222222 -0.2222222 -0.0000000), wk = 0.0035273 k( 146) = ( 0.2222222 -0.2222222 0.1428571), wk = 0.0035273 k( 147) = ( 0.2222222 -0.2222222 0.2857143), wk = 0.0035273 k( 148) = ( 0.2222222 -0.2222222 0.4285714), wk = 0.0035273 k( 149) = ( 0.2222222 -0.2222222 -0.4285714), wk = 0.0035273 k( 150) = ( 0.2222222 -0.2222222 -0.2857143), wk = 0.0035273 k( 151) = ( 0.2222222 -0.2222222 -0.1428571), wk = 0.0035273 k( 152) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0035273 k( 153) = ( 0.2222222 -0.1111111 0.1428571), wk = 0.0035273 k( 154) = ( 0.2222222 -0.1111111 0.2857143), wk = 0.0035273 k( 155) = ( 0.2222222 -0.1111111 0.4285714), wk = 0.0035273 k( 156) = ( 0.2222222 -0.1111111 -0.4285714), wk = 0.0035273 k( 157) = ( 0.2222222 -0.1111111 -0.2857143), wk = 0.0035273 k( 158) = ( 0.2222222 -0.1111111 -0.1428571), wk = 0.0035273 k( 159) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0035273 k( 160) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0035273 k( 161) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0035273 k( 162) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0035273 k( 163) = ( 0.3333333 0.0000000 -0.4285714), wk = 0.0035273 k( 164) = ( 0.3333333 0.0000000 -0.2857143), wk = 0.0035273 k( 165) = ( 0.3333333 0.0000000 -0.1428571), wk = 0.0035273 k( 166) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0035273 k( 167) = ( 0.3333333 0.1111111 0.1428571), wk = 0.0035273 k( 168) = ( 0.3333333 0.1111111 0.2857143), wk = 0.0035273 k( 169) = ( 0.3333333 0.1111111 0.4285714), wk = 0.0035273 k( 170) = ( 0.3333333 0.1111111 -0.4285714), wk = 0.0035273 k( 171) = ( 0.3333333 0.1111111 -0.2857143), wk = 0.0035273 k( 172) = ( 0.3333333 0.1111111 -0.1428571), wk = 0.0035273 k( 173) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0035273 k( 174) = ( 0.3333333 0.2222222 0.1428571), wk = 0.0035273 k( 175) = ( 0.3333333 0.2222222 0.2857143), wk = 0.0035273 k( 176) = ( 0.3333333 0.2222222 0.4285714), wk = 0.0035273 k( 177) = ( 0.3333333 0.2222222 -0.4285714), wk = 0.0035273 k( 178) = ( 0.3333333 0.2222222 -0.2857143), wk = 0.0035273 k( 179) = ( 0.3333333 0.2222222 -0.1428571), wk = 0.0035273 k( 180) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035273 k( 181) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0035273 k( 182) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0035273 k( 183) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0035273 k( 184) = ( 0.3333333 0.3333333 -0.4285714), wk = 0.0035273 k( 185) = ( 0.3333333 0.3333333 -0.2857143), wk = 0.0035273 k( 186) = ( 0.3333333 0.3333333 -0.1428571), wk = 0.0035273 k( 187) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0035273 k( 188) = ( 0.3333333 0.4444444 0.1428571), wk = 0.0035273 k( 189) = ( 0.3333333 0.4444444 0.2857143), wk = 0.0035273 k( 190) = ( 0.3333333 0.4444444 0.4285714), wk = 0.0035273 k( 191) = ( 0.3333333 0.4444444 -0.4285714), wk = 0.0035273 k( 192) = ( 0.3333333 0.4444444 -0.2857143), wk = 0.0035273 k( 193) = ( 0.3333333 0.4444444 -0.1428571), wk = 0.0035273 k( 194) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0035273 k( 195) = ( 0.3333333 -0.4444444 0.1428571), wk = 0.0035273 k( 196) = ( 0.3333333 -0.4444444 0.2857143), wk = 0.0035273 k( 197) = ( 0.3333333 -0.4444444 0.4285714), wk = 0.0035273 k( 198) = ( 0.3333333 -0.4444444 -0.4285714), wk = 0.0035273 k( 199) = ( 0.3333333 -0.4444444 -0.2857143), wk = 0.0035273 k( 200) = ( 0.3333333 -0.4444444 -0.1428571), wk = 0.0035273 k( 201) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0035273 k( 202) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0035273 k( 203) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0035273 k( 204) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0035273 k( 205) = ( 0.3333333 -0.3333333 -0.4285714), wk = 0.0035273 k( 206) = ( 0.3333333 -0.3333333 -0.2857143), wk = 0.0035273 k( 207) = ( 0.3333333 -0.3333333 -0.1428571), wk = 0.0035273 k( 208) = ( 0.3333333 -0.2222222 -0.0000000), wk = 0.0035273 k( 209) = ( 0.3333333 -0.2222222 0.1428571), wk = 0.0035273 k( 210) = ( 0.3333333 -0.2222222 0.2857143), wk = 0.0035273 k( 211) = ( 0.3333333 -0.2222222 0.4285714), wk = 0.0035273 k( 212) = ( 0.3333333 -0.2222222 -0.4285714), wk = 0.0035273 k( 213) = ( 0.3333333 -0.2222222 -0.2857143), wk = 0.0035273 k( 214) = ( 0.3333333 -0.2222222 -0.1428571), wk = 0.0035273 k( 215) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0035273 k( 216) = ( 0.3333333 -0.1111111 0.1428571), wk = 0.0035273 k( 217) = ( 0.3333333 -0.1111111 0.2857143), wk = 0.0035273 k( 218) = ( 0.3333333 -0.1111111 0.4285714), wk = 0.0035273 k( 219) = ( 0.3333333 -0.1111111 -0.4285714), wk = 0.0035273 k( 220) = ( 0.3333333 -0.1111111 -0.2857143), wk = 0.0035273 k( 221) = ( 0.3333333 -0.1111111 -0.1428571), wk = 0.0035273 k( 222) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0035273 k( 223) = ( 0.4444444 -0.0000000 0.1428571), wk = 0.0035273 k( 224) = ( 0.4444444 -0.0000000 0.2857143), wk = 0.0035273 k( 225) = ( 0.4444444 -0.0000000 0.4285714), wk = 0.0035273 k( 226) = ( 0.4444444 -0.0000000 -0.4285714), wk = 0.0035273 k( 227) = ( 0.4444444 -0.0000000 -0.2857143), wk = 0.0035273 k( 228) = ( 0.4444444 -0.0000000 -0.1428571), wk = 0.0035273 k( 229) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0035273 k( 230) = ( 0.4444444 0.1111111 0.1428571), wk = 0.0035273 k( 231) = ( 0.4444444 0.1111111 0.2857143), wk = 0.0035273 k( 232) = ( 0.4444444 0.1111111 0.4285714), wk = 0.0035273 k( 233) = ( 0.4444444 0.1111111 -0.4285714), wk = 0.0035273 k( 234) = ( 0.4444444 0.1111111 -0.2857143), wk = 0.0035273 k( 235) = ( 0.4444444 0.1111111 -0.1428571), wk = 0.0035273 k( 236) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0035273 k( 237) = ( 0.4444444 0.2222222 0.1428571), wk = 0.0035273 k( 238) = ( 0.4444444 0.2222222 0.2857143), wk = 0.0035273 k( 239) = ( 0.4444444 0.2222222 0.4285714), wk = 0.0035273 k( 240) = ( 0.4444444 0.2222222 -0.4285714), wk = 0.0035273 k( 241) = ( 0.4444444 0.2222222 -0.2857143), wk = 0.0035273 k( 242) = ( 0.4444444 0.2222222 -0.1428571), wk = 0.0035273 k( 243) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0035273 k( 244) = ( 0.4444444 0.3333333 0.1428571), wk = 0.0035273 k( 245) = ( 0.4444444 0.3333333 0.2857143), wk = 0.0035273 k( 246) = ( 0.4444444 0.3333333 0.4285714), wk = 0.0035273 k( 247) = ( 0.4444444 0.3333333 -0.4285714), wk = 0.0035273 k( 248) = ( 0.4444444 0.3333333 -0.2857143), wk = 0.0035273 k( 249) = ( 0.4444444 0.3333333 -0.1428571), wk = 0.0035273 k( 250) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0035273 k( 251) = ( 0.4444444 0.4444444 0.1428571), wk = 0.0035273 k( 252) = ( 0.4444444 0.4444444 0.2857143), wk = 0.0035273 k( 253) = ( 0.4444444 0.4444444 0.4285714), wk = 0.0035273 k( 254) = ( 0.4444444 0.4444444 -0.4285714), wk = 0.0035273 k( 255) = ( 0.4444444 0.4444444 -0.2857143), wk = 0.0035273 k( 256) = ( 0.4444444 0.4444444 -0.1428571), wk = 0.0035273 k( 257) = ( 0.4444444 -0.4444444 -0.0000000), wk = 0.0035273 k( 258) = ( 0.4444444 -0.4444444 0.1428571), wk = 0.0035273 k( 259) = ( 0.4444444 -0.4444444 0.2857143), wk = 0.0035273 k( 260) = ( 0.4444444 -0.4444444 0.4285714), wk = 0.0035273 k( 261) = ( 0.4444444 -0.4444444 -0.4285714), wk = 0.0035273 k( 262) = ( 0.4444444 -0.4444444 -0.2857143), wk = 0.0035273 k( 263) = ( 0.4444444 -0.4444444 -0.1428571), wk = 0.0035273 k( 264) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0035273 k( 265) = ( 0.4444444 -0.3333333 0.1428571), wk = 0.0035273 k( 266) = ( 0.4444444 -0.3333333 0.2857143), wk = 0.0035273 k( 267) = ( 0.4444444 -0.3333333 0.4285714), wk = 0.0035273 k( 268) = ( 0.4444444 -0.3333333 -0.4285714), wk = 0.0035273 k( 269) = ( 0.4444444 -0.3333333 -0.2857143), wk = 0.0035273 k( 270) = ( 0.4444444 -0.3333333 -0.1428571), wk = 0.0035273 k( 271) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0035273 k( 272) = ( 0.4444444 -0.2222222 0.1428571), wk = 0.0035273 k( 273) = ( 0.4444444 -0.2222222 0.2857143), wk = 0.0035273 k( 274) = ( 0.4444444 -0.2222222 0.4285714), wk = 0.0035273 k( 275) = ( 0.4444444 -0.2222222 -0.4285714), wk = 0.0035273 k( 276) = ( 0.4444444 -0.2222222 -0.2857143), wk = 0.0035273 k( 277) = ( 0.4444444 -0.2222222 -0.1428571), wk = 0.0035273 k( 278) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0035273 k( 279) = ( 0.4444444 -0.1111111 0.1428571), wk = 0.0035273 k( 280) = ( 0.4444444 -0.1111111 0.2857143), wk = 0.0035273 k( 281) = ( 0.4444444 -0.1111111 0.4285714), wk = 0.0035273 k( 282) = ( 0.4444444 -0.1111111 -0.4285714), wk = 0.0035273 k( 283) = ( 0.4444444 -0.1111111 -0.2857143), wk = 0.0035273 k( 284) = ( 0.4444444 -0.1111111 -0.1428571), wk = 0.0035273 Dense grid: 20641 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 10315 G-vectors FFT dimensions: ( 27, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 22) NL pseudopotentials 0.02 Mb ( 39, 28) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 574) G-vector shells 0.00 Mb ( 555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 78, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 28, 2, 22) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Starting wfc are 16 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 12.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.7 secs total energy = -97.09507765 Ry Harris-Foulkes estimate = -97.16154979 Ry estimated scf accuracy < 0.13416563 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17.3 secs total energy = -97.10244772 Ry Harris-Foulkes estimate = -97.10537293 Ry estimated scf accuracy < 0.00735725 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 1.2 total cpu time spent up to now is 21.1 secs total energy = -97.10291415 Ry Harris-Foulkes estimate = -97.10302317 Ry estimated scf accuracy < 0.00025770 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 2.5 total cpu time spent up to now is 26.0 secs total energy = -97.10295045 Ry Harris-Foulkes estimate = -97.10295232 Ry estimated scf accuracy < 0.00000584 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 31.0 secs total energy = -97.10295194 Ry Harris-Foulkes estimate = -97.10295204 Ry estimated scf accuracy < 0.00000060 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1275 PWs) bands (ev): -28.4727 -28.4727 -22.0836 -22.0836 -10.2829 -10.2829 -6.8028 -6.8028 -6.7612 -6.7612 -3.8301 -3.8301 -3.7263 -3.7263 0.1162 0.1162 5.4891 5.4891 15.1412 15.1412 15.4225 15.4225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1285 ( 1295 PWs) bands (ev): -28.4533 -28.4533 -22.1490 -22.1490 -10.1240 -10.1240 -6.8302 -6.8302 -6.7854 -6.7854 -3.7816 -3.7816 -3.6990 -3.6990 -0.1085 -0.1085 5.7652 5.7652 12.6501 12.6501 18.3542 18.3542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2570 ( 1285 PWs) bands (ev): -28.4085 -28.4085 -22.2942 -22.2942 -9.7530 -9.7530 -6.8969 -6.8969 -6.8299 -6.8299 -3.6824 -3.6824 -3.6319 -3.6319 -0.5940 -0.5940 6.4436 6.4436 10.5698 10.5698 18.4530 18.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3855 ( 1271 PWs) bands (ev): -28.3716 -28.3716 -22.4091 -22.4091 -9.4382 -9.4382 -6.9505 -6.9505 -6.8614 -6.8614 -3.6203 -3.6203 -3.5645 -3.5645 -0.9771 -0.9771 7.2349 7.2349 9.1349 9.1349 18.1369 18.1369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1263-0.0360 ( 1298 PWs) bands (ev): -28.4587 -28.4587 -22.0896 -22.0896 -10.2409 -10.2409 -6.9043 -6.9043 -6.7902 -6.7902 -3.8552 -3.8552 -3.7547 -3.7547 0.0791 0.0791 5.8270 5.8270 14.6378 14.6378 16.2022 16.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1263 0.0925 ( 1295 PWs) bands (ev): -28.4506 -28.4506 -22.1168 -22.1168 -10.1743 -10.1743 -6.8928 -6.8928 -6.8258 -6.8258 -3.8660 -3.8660 -3.7093 -3.7093 -0.0151 -0.0151 5.9473 5.9473 13.5176 13.5176 17.3700 17.3700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1263 0.2210 ( 1287 PWs) bands (ev): -28.4124 -28.4124 -22.2419 -22.2419 -9.8575 -9.8575 -6.9413 -6.9413 -6.8775 -6.8775 -3.7989 -3.7989 -3.6326 -3.6326 -0.4326 -0.4326 6.5283 6.5283 11.3130 11.3130 17.2470 17.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1263 0.3494 ( 1287 PWs) bands (ev): -28.3720 -28.3720 -22.3692 -22.3692 -9.5153 -9.5153 -7.0039 -7.0039 -6.9061 -6.9061 -3.7162 -3.7162 -3.5849 -3.5849 -0.8463 -0.8463 7.3321 7.3321 9.6783 9.6783 16.7994 16.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1263-0.4215 ( 1286 PWs) bands (ev): -28.3606 -28.3606 -22.4042 -22.4042 -9.4173 -9.4173 -7.0368 -7.0368 -6.8939 -6.8939 -3.6724 -3.6724 -3.5995 -3.5995 -0.9582 -0.9582 7.7105 7.7105 9.1268 9.1268 16.6205 16.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1263-0.2930 ( 1286 PWs) bands (ev): -28.3874 -28.3874 -22.3214 -22.3214 -9.6466 -9.6466 -7.0247 -7.0247 -6.8477 -6.8477 -3.7044 -3.7044 -3.6503 -3.6503 -0.6894 -0.6894 6.9714 6.9714 10.3171 10.3171 16.7438 16.7438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1263-0.1645 ( 1288 PWs) bands (ev): -28.4310 -28.4310 -22.1814 -22.1814 -10.0129 -10.0129 -6.9668 -6.9668 -6.8006 -6.8006 -3.7841 -3.7841 -3.7213 -3.7213 -0.2307 -0.2307 6.2314 6.2314 12.2154 12.2154 17.1637 17.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2526-0.0720 ( 1291 PWs) bands (ev): -28.4228 -28.4228 -22.1046 -22.1046 -10.1302 -10.1302 -7.1947 -7.1947 -6.8231 -6.8231 -3.9195 -3.9195 -3.8206 -3.8206 -0.0138 -0.0138 6.7565 6.7565 14.3873 14.3873 15.4275 15.4275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2526 0.0565 ( 1299 PWs) bands (ev): -28.4242 -28.4242 -22.0998 -22.0998 -10.1445 -10.1445 -7.1349 -7.1349 -6.8754 -6.8754 -4.0001 -4.0001 -3.7483 -3.7483 0.0032 0.0032 6.7211 6.7211 14.6169 14.6169 15.8525 15.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2526 0.1849 ( 1297 PWs) bands (ev): -28.3972 -28.3972 -22.1885 -22.1885 -9.9166 -9.9166 -7.1436 -7.1436 -6.9464 -6.9464 -3.9969 -3.9969 -3.6445 -3.6445 -0.2928 -0.2928 7.1628 7.1628 12.4661 12.4661 15.4351 15.4351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2526 0.3134 ( 1292 PWs) bands (ev): -28.3614 -28.3614 -22.3025 -22.3025 -9.6115 -9.6115 -7.1927 -7.1927 -6.9822 -6.9822 -3.9447 -3.9447 -3.5890 -3.5890 -0.6536 -0.6536 7.9189 7.9189 10.7198 10.7198 14.8790 14.8790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2526-0.4575 ( 1292 PWs) bands (ev): -28.3440 -28.3440 -22.3566 -22.3566 -9.4648 -9.4648 -7.2384 -7.2384 -6.9595 -6.9595 -3.8884 -3.8884 -3.6223 -3.6223 -0.8090 -0.8090 8.6505 8.6505 9.6558 9.6558 14.5541 14.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2526-0.3290 ( 1281 PWs) bands (ev): -28.3588 -28.3588 -22.3109 -22.3109 -9.5889 -9.5889 -7.2780 -7.2780 -6.8939 -6.8939 -3.8257 -3.8257 -3.7185 -3.7185 -0.6683 -0.6683 8.0513 8.0513 10.5255 10.5255 14.5117 14.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2526-0.2005 ( 1290 PWs) bands (ev): -28.3940 -28.3940 -22.1991 -22.1991 -9.8856 -9.8856 -7.2666 -7.2666 -6.8319 -6.8319 -3.8415 -3.8415 -3.7939 -3.7939 -0.3233 -0.3233 7.2588 7.2588 12.2376 12.2376 14.8198 14.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3789-0.1080 ( 1302 PWs) bands (ev): -28.3815 -28.3815 -22.1217 -22.1217 -9.9941 -9.9941 -7.5211 -7.5211 -6.8573 -6.8573 -3.9921 -3.9921 -3.8869 -3.8869 -0.1203 -0.1203 8.0909 8.0909 13.2751 13.2751 14.6704 14.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3789 0.0204 ( 1307 PWs) bands (ev): -28.3862 -28.3862 -22.1062 -22.1062 -10.0446 -10.0446 -7.4293 -7.4293 -6.9148 -6.9148 -4.1127 -4.1127 -3.8047 -3.8047 -0.0591 -0.0591 7.9146 7.9146 13.9381 13.9381 15.3406 15.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3789 0.1489 ( 1299 PWs) bands (ev): -28.3700 -28.3700 -22.1591 -22.1591 -9.9061 -9.9061 -7.3928 -7.3928 -7.0008 -7.0008 -4.1770 -4.1770 -3.6761 -3.6761 -0.2368 -0.2368 8.1946 8.1946 13.7235 13.7235 13.9663 13.9663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3789 0.2774 ( 1291 PWs) bands (ev): -28.3448 -28.3448 -22.2399 -22.2399 -9.6834 -9.6834 -7.4193 -7.4193 -7.0510 -7.0510 -4.1642 -4.1642 -3.5995 -3.5995 -0.4987 -0.4987 8.8356 8.8356 12.0762 12.0762 13.3451 13.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3789-0.4935 ( 1298 PWs) bands (ev): -28.3296 -28.3296 -22.2879 -22.2879 -9.5581 -9.5581 -7.4504 -7.4504 -7.0316 -7.0316 -4.1303 -4.1303 -3.6291 -3.6291 -0.6238 -0.6238 9.7058 9.7058 10.7596 10.7596 12.8798 12.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3789-0.3650 ( 1299 PWs) bands (ev): -28.3361 -28.3361 -22.2674 -22.2674 -9.6143 -9.6143 -7.5094 -7.5094 -6.9558 -6.9558 -4.0413 -4.0413 -3.7438 -3.7438 -0.5512 -0.5512 9.5173 9.5173 11.0761 11.0761 12.6577 12.6577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3789-0.2365 ( 1297 PWs) bands (ev): -28.3594 -28.3594 -22.1937 -22.1937 -9.8019 -9.8019 -7.5623 -7.5623 -6.8765 -6.8765 -3.9545 -3.9545 -3.8572 -3.8572 -0.3445 -0.3445 8.6758 8.6758 12.6514 12.6514 12.7810 12.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.1440 ( 1300 PWs) bands (ev): -28.3544 -28.3544 -22.1330 -22.1330 -9.8966 -9.8966 -7.7349 -7.7349 -6.8791 -6.8791 -4.0379 -4.0379 -3.9261 -3.9261 -0.1914 -0.1914 9.6343 9.6343 11.4531 11.4531 15.0993 15.0993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.0156 ( 1303 PWs) bands (ev): -28.3543 -28.3543 -22.1330 -22.1330 -9.9131 -9.9131 -7.6508 -7.6508 -6.9303 -6.9303 -4.1445 -4.1445 -3.8547 -3.8547 -0.1716 -0.1716 9.3390 9.3390 12.1630 12.1630 14.2838 14.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5052 0.1129 ( 1300 PWs) bands (ev): -28.3435 -28.3435 -22.1679 -22.1679 -9.8278 -9.8278 -7.5713 -7.5713 -7.0242 -7.0242 -4.2635 -4.2635 -3.7139 -3.7139 -0.2795 -0.2795 9.4515 9.4515 12.7196 12.7196 13.3100 13.3101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.2414 ( 1297 PWs) bands (ev): -28.3300 -28.3300 -22.2112 -22.2112 -9.6993 -9.6993 -7.5683 -7.5683 -7.0894 -7.0894 -4.2906 -4.2906 -3.6137 -3.6137 -0.4371 -0.4371 9.9147 9.9147 11.9869 11.9869 13.4060 13.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.5295 ( 1296 PWs) bands (ev): -28.3239 -28.3239 -22.2302 -22.2302 -9.6508 -9.6508 -7.5783 -7.5783 -7.0819 -7.0819 -4.2806 -4.2806 -3.6254 -3.6254 -0.4842 -0.4842 10.5807 10.5807 11.3769 11.3769 12.5530 12.5530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.4010 ( 1298 PWs) bands (ev): -28.3301 -28.3301 -22.2108 -22.2108 -9.7119 -9.7119 -7.6167 -7.6167 -7.0067 -7.0067 -4.2137 -4.2137 -3.7407 -3.7407 -0.4000 -0.4000 10.7057 10.7057 11.3246 11.3246 12.1484 12.1484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.2725 ( 1296 PWs) bands (ev): -28.3436 -28.3436 -22.1676 -22.1676 -9.8123 -9.8123 -7.7088 -7.7088 -6.9151 -6.9151 -4.0799 -4.0799 -3.8759 -3.8759 -0.2842 -0.2842 10.2239 10.2239 11.1034 11.1034 13.3691 13.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0600-0.0360 ( 1298 PWs) bands (ev): -28.4587 -28.4587 -22.0896 -22.0896 -10.2409 -10.2409 -6.9043 -6.9043 -6.7902 -6.7902 -3.8552 -3.8552 -3.7547 -3.7547 0.0791 0.0791 5.8270 5.8270 14.6378 14.6378 16.2022 16.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0600 0.0925 ( 1295 PWs) bands (ev): -28.4506 -28.4506 -22.1168 -22.1168 -10.1743 -10.1743 -6.8928 -6.8928 -6.8258 -6.8258 -3.8660 -3.8660 -3.7093 -3.7093 -0.0151 -0.0151 5.9473 5.9473 13.5176 13.5176 17.3700 17.3700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0600 0.2210 ( 1287 PWs) bands (ev): -28.4124 -28.4124 -22.2419 -22.2419 -9.8575 -9.8575 -6.9413 -6.9413 -6.8775 -6.8775 -3.7989 -3.7989 -3.6326 -3.6326 -0.4326 -0.4326 6.5283 6.5283 11.3130 11.3130 17.2470 17.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0600 0.3494 ( 1287 PWs) bands (ev): -28.3720 -28.3720 -22.3692 -22.3692 -9.5153 -9.5153 -7.0039 -7.0039 -6.9061 -6.9061 -3.7162 -3.7162 -3.5849 -3.5849 -0.8463 -0.8463 7.3321 7.3321 9.6783 9.6783 16.7994 16.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0600-0.4215 ( 1286 PWs) bands (ev): -28.3606 -28.3606 -22.4042 -22.4042 -9.4173 -9.4173 -7.0368 -7.0368 -6.8939 -6.8939 -3.6724 -3.6724 -3.5995 -3.5995 -0.9582 -0.9582 7.7105 7.7105 9.1268 9.1268 16.6205 16.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0600-0.2930 ( 1286 PWs) bands (ev): -28.3874 -28.3874 -22.3214 -22.3214 -9.6466 -9.6466 -7.0247 -7.0247 -6.8477 -6.8477 -3.7044 -3.7044 -3.6503 -3.6503 -0.6894 -0.6894 6.9714 6.9714 10.3171 10.3171 16.7438 16.7438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0600-0.1645 ( 1288 PWs) bands (ev): -28.4310 -28.4310 -22.1814 -22.1814 -10.0129 -10.0129 -6.9668 -6.9668 -6.8006 -6.8006 -3.7841 -3.7841 -3.7213 -3.7213 -0.2307 -0.2307 6.2314 6.2314 12.2154 12.2154 17.1637 17.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0663-0.0720 ( 1290 PWs) bands (ev): -28.4530 -28.4530 -22.1038 -22.1038 -10.2020 -10.2020 -6.8920 -6.8920 -6.8252 -6.8252 -3.8226 -3.8226 -3.7749 -3.7749 0.0273 0.0273 5.9067 5.9067 13.9108 13.9108 16.9972 16.9972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0663 0.0565 ( 1283 PWs) bands (ev): -28.4562 -28.4562 -22.0931 -22.0931 -10.2269 -10.2269 -6.9203 -6.9203 -6.7949 -6.7949 -3.8539 -3.8539 -3.7469 -3.7469 0.0605 0.0605 5.8747 5.8747 14.2413 14.2413 16.6316 16.6316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0663 0.1849 ( 1288 PWs) bands (ev): -28.4245 -28.4245 -22.1979 -22.1979 -9.9656 -9.9656 -6.9650 -6.9650 -6.8353 -6.8353 -3.7944 -3.7944 -3.6849 -3.6849 -0.2909 -0.2909 6.3489 6.3489 11.8852 11.8852 17.2578 17.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0663 0.3134 ( 1285 PWs) bands (ev): -28.3808 -28.3808 -22.3373 -22.3373 -9.5983 -9.5983 -6.9877 -6.9877 -6.9123 -6.9123 -3.6925 -3.6925 -3.6442 -3.6442 -0.7441 -0.7441 7.1181 7.1181 10.0754 10.0754 17.0767 17.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0663-0.4575 ( 1280 PWs) bands (ev): -28.3582 -28.3582 -22.4070 -22.4070 -9.4044 -9.4044 -6.9918 -6.9918 -6.9500 -6.9500 -3.6982 -3.6982 -3.5770 -3.5770 -0.9708 -0.9708 7.7647 7.7647 9.0778 9.0778 17.1210 17.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0663-0.3290 ( 1279 PWs) bands (ev): -28.3748 -28.3748 -22.3561 -22.3561 -9.5478 -9.5478 -6.9808 -6.9808 -6.9219 -6.9219 -3.7456 -3.7456 -3.5835 -3.5835 -0.8053 -0.8053 7.2118 7.2118 9.9022 9.9022 17.3497 17.3498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0663-0.2005 ( 1283 PWs) bands (ev): -28.4172 -28.4172 -22.2216 -22.2216 -9.9069 -9.9069 -6.9243 -6.9243 -6.8798 -6.8798 -3.7947 -3.7947 -3.6768 -3.6768 -0.3649 -0.3649 6.4268 6.4268 11.6306 11.6306 17.7152 17.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1926-0.1080 ( 1285 PWs) bands (ev): -28.4236 -28.4236 -22.1249 -22.1249 -10.0947 -10.0947 -7.1033 -7.1033 -6.8564 -6.8564 -3.8893 -3.8893 -3.7926 -3.7926 -0.0738 -0.0738 6.6060 6.6060 13.5781 13.5781 16.0915 16.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1926 0.0204 ( 1296 PWs) bands (ev): -28.4363 -28.4363 -22.0828 -22.0828 -10.1986 -10.1986 -7.0889 -7.0889 -6.8440 -6.8440 -3.9248 -3.9248 -3.7940 -3.7940 0.0634 0.0634 6.4312 6.4312 15.2135 15.2135 15.7928 15.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1926 0.1489 ( 1294 PWs) bands (ev): -28.4157 -28.4157 -22.1511 -22.1511 -10.0260 -10.0260 -7.1207 -7.1207 -6.8741 -6.8741 -3.9265 -3.9265 -3.7081 -3.7081 -0.1660 -0.1660 6.7630 6.7630 12.8864 12.8864 15.8537 15.8537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1926 0.2774 ( 1290 PWs) bands (ev): -28.3766 -28.3766 -22.2771 -22.2771 -9.6972 -9.6972 -7.1432 -7.1432 -6.9439 -6.9439 -3.8640 -3.8640 -3.6486 -3.6486 -0.5683 -0.5683 7.4614 7.4614 10.9592 10.9592 15.5162 15.5162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1926-0.4935 ( 1288 PWs) bands (ev): -28.3482 -28.3482 -22.3655 -22.3655 -9.4568 -9.4568 -7.1469 -7.1469 -6.9863 -6.9863 -3.8393 -3.8393 -3.6143 -3.6143 -0.8411 -0.8411 8.2725 8.2725 9.6268 9.6268 15.3588 15.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1926-0.3650 ( 1280 PWs) bands (ev): -28.3529 -28.3529 -22.3513 -22.3513 -9.4968 -9.4968 -7.1619 -7.1619 -6.9563 -6.9563 -3.8542 -3.8542 -3.6173 -3.6173 -0.7970 -0.7970 8.0284 8.0284 9.9674 9.9674 15.3819 15.3819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1926-0.2365 ( 1283 PWs) bands (ev): -28.3868 -28.3868 -22.2448 -22.2448 -9.7855 -9.7855 -7.1493 -7.1493 -6.8977 -6.8977 -3.8820 -3.8820 -3.6814 -3.6814 -0.4624 -0.4624 7.2083 7.2083 11.5148 11.5148 15.6490 15.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3188-0.1440 ( 1296 PWs) bands (ev): -28.3840 -28.3840 -22.1430 -22.1430 -9.9612 -9.9612 -7.4090 -7.4090 -6.8951 -6.8951 -3.9782 -3.9782 -3.8388 -3.8388 -0.1779 -0.1779 7.7855 7.7855 13.5872 13.5872 14.1445 14.1445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3188-0.0156 ( 1306 PWs) bands (ev): -28.3999 -28.3999 -22.0908 -22.0908 -10.0992 -10.0992 -7.3489 -7.3489 -6.9109 -6.9109 -4.0238 -4.0238 -3.8472 -3.8472 -0.0065 -0.0065 7.4887 7.4887 14.4369 14.4369 15.7941 15.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3188 0.1129 ( 1299 PWs) bands (ev): -28.3899 -28.3899 -22.1237 -22.1237 -10.0146 -10.0146 -7.3321 -7.3321 -6.9593 -6.9593 -4.0926 -4.0926 -3.7366 -3.7366 -0.1168 -0.1168 7.6636 7.6636 14.0897 14.0897 14.5156 14.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3188 0.2414 ( 1294 PWs) bands (ev): -28.3612 -28.3612 -22.2164 -22.2164 -9.7683 -9.7683 -7.3463 -7.3463 -7.0244 -7.0244 -4.0782 -4.0782 -3.6546 -3.6546 -0.4145 -0.4145 8.2430 8.2430 12.2181 12.2181 14.0377 14.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3188-0.5295 ( 1291 PWs) bands (ev): -28.3353 -28.3353 -22.2985 -22.2985 -9.5488 -9.5488 -7.3543 -7.3543 -7.0551 -7.0551 -4.0547 -4.0547 -3.6379 -3.6379 -0.6556 -0.6556 9.0770 9.0770 10.7222 10.7222 13.6905 13.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3188-0.4010 ( 1282 PWs) bands (ev): -28.3319 -28.3319 -22.3090 -22.3090 -9.5227 -9.5227 -7.3884 -7.3884 -7.0117 -7.0117 -4.0236 -4.0236 -3.6843 -3.6843 -0.6769 -0.6769 9.3137 9.3137 10.4305 10.4305 13.5091 13.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3188-0.2725 ( 1288 PWs) bands (ev): -28.3539 -28.3539 -22.2402 -22.2402 -9.7047 -9.7047 -7.4315 -7.4315 -6.9366 -6.9366 -3.9877 -3.9877 -3.7552 -3.7552 -0.4766 -0.4766 8.4548 8.4548 11.8260 11.8260 13.5994 13.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4451-0.1801 ( 1296 PWs) bands (ev): -28.3527 -28.3527 -22.1498 -22.1498 -9.8630 -9.8630 -7.6528 -7.6528 -6.9349 -6.9349 -4.0364 -4.0364 -3.9051 -3.9051 -0.2374 -0.2374 9.2542 9.2542 12.1716 12.1716 14.1452 14.1452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4451-0.0516 ( 1298 PWs) bands (ev): -28.3638 -28.3638 -22.1134 -22.1134 -9.9668 -9.9668 -7.5914 -7.5914 -6.9595 -6.9595 -4.0751 -4.0751 -3.9057 -3.9057 -0.1166 -0.1166 8.8546 8.8546 12.7666 12.7666 15.2041 15.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4451 0.0769 ( 1306 PWs) bands (ev): -28.3592 -28.3592 -22.1286 -22.1286 -9.9341 -9.9341 -7.5208 -7.5208 -7.0303 -7.0303 -4.1982 -4.1982 -3.7790 -3.7790 -0.1590 -0.1590 8.8748 8.8748 13.2771 13.2771 14.1717 14.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4451 0.2054 ( 1296 PWs) bands (ev): -28.3420 -28.3420 -22.1837 -22.1837 -9.7810 -9.7810 -7.5077 -7.5077 -7.1023 -7.1023 -4.2342 -4.2342 -3.6733 -3.6733 -0.3453 -0.3453 9.2972 9.2972 12.7694 12.7694 13.5527 13.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4451-0.5655 ( 1294 PWs) bands (ev): -28.3253 -28.3253 -22.2371 -22.2371 -9.6363 -9.6363 -7.5122 -7.5122 -7.1302 -7.1302 -4.2250 -4.2250 -3.6505 -3.6505 -0.5050 -0.5050 10.0242 10.0242 11.8516 11.8516 12.6829 12.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4451-0.4370 ( 1291 PWs) bands (ev): -28.3216 -28.3216 -22.2486 -22.2486 -9.6148 -9.6148 -7.5379 -7.5379 -7.0794 -7.0794 -4.1915 -4.1915 -3.7191 -3.7191 -0.5155 -0.5155 10.8116 10.8116 11.0542 11.0542 12.1752 12.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4451-0.3085 ( 1290 PWs) bands (ev): -28.3339 -28.3339 -22.2100 -22.2100 -9.7121 -9.7121 -7.6155 -7.6155 -6.9895 -6.9895 -4.0943 -4.0943 -3.8324 -3.8324 -0.4032 -0.4032 9.9611 9.9611 11.8708 11.8708 12.4827 12.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5652 0.1080 ( 1296 PWs) bands (ev): -28.3446 -28.3446 -22.1419 -22.1419 -9.8583 -9.8583 -7.7189 -7.7189 -6.9564 -6.9564 -4.0501 -4.0501 -3.9544 -3.9544 -0.2223 -0.2223 10.2308 10.2308 11.1666 11.1666 14.7697 14.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5652 0.2365 ( 1296 PWs) bands (ev): -28.3451 -28.3451 -22.1400 -22.1400 -9.8630 -9.8630 -7.7095 -7.7095 -6.9724 -6.9724 -4.0572 -4.0572 -3.9399 -3.9399 -0.2172 -0.2172 10.2515 10.2515 11.1879 11.1879 14.4160 14.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5652 0.3650 ( 1300 PWs) bands (ev): -28.3378 -28.3378 -22.1637 -22.1637 -9.8152 -9.8152 -7.6185 -7.6185 -7.0533 -7.0533 -4.1939 -4.1939 -3.8135 -3.8135 -0.2712 -0.2712 10.2025 10.2025 11.8619 11.8619 13.0640 13.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5652 0.4935 ( 1301 PWs) bands (ev): -28.3279 -28.3279 -22.1950 -22.1950 -9.7284 -9.7284 -7.5662 -7.5662 -7.1353 -7.1353 -4.2772 -4.2772 -3.6928 -3.6928 -0.3795 -0.3795 10.4406 10.4406 11.8092 11.8092 12.9480 12.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5652-0.2774 ( 1292 PWs) bands (ev): -28.3231 -28.3231 -22.2105 -22.2105 -9.6790 -9.6790 -7.5616 -7.5616 -7.1670 -7.1670 -4.2838 -4.2838 -3.6539 -3.6539 -0.4426 -0.4426 10.6591 10.6591 11.4324 11.4324 13.4373 13.4373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5652-0.1489 ( 1296 PWs) bands (ev): -28.3269 -28.3269 -22.1984 -22.1984 -9.7239 -9.7239 -7.5668 -7.5668 -7.1191 -7.1191 -4.2685 -4.2685 -3.7186 -3.7186 -0.3845 -0.3845 10.3266 10.3266 12.0225 12.0225 12.9280 12.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5652-0.0204 ( 1294 PWs) bands (ev): -28.3365 -28.3365 -22.1679 -22.1679 -9.8069 -9.8069 -7.6307 -7.6307 -7.0256 -7.0256 -4.1703 -4.1703 -3.8549 -3.8549 -0.2798 -0.2798 10.1254 10.1254 11.8694 11.8694 13.3014 13.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4389 0.0720 ( 1307 PWs) bands (ev): -28.3637 -28.3637 -22.1230 -22.1230 -9.9516 -9.9516 -7.5823 -7.5823 -6.9480 -6.9480 -4.0438 -4.0438 -3.9333 -3.9333 -0.1393 -0.1393 8.8254 8.8254 12.7601 12.7601 15.3856 15.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4389 0.2005 ( 1299 PWs) bands (ev): -28.3529 -28.3529 -22.1581 -22.1581 -9.8487 -9.8487 -7.6352 -7.6352 -6.9486 -6.9486 -4.0145 -4.0145 -3.9041 -3.9041 -0.2600 -0.2600 9.2892 9.2892 12.1547 12.1547 13.7724 13.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4389 0.3290 ( 1300 PWs) bands (ev): -28.3359 -28.3359 -22.2123 -22.2123 -9.7138 -9.7138 -7.5824 -7.5824 -7.0222 -7.0222 -4.0866 -4.0866 -3.8134 -3.8134 -0.4067 -0.4067 10.0411 10.0411 11.7822 11.7822 12.2963 12.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4389 0.4575 ( 1295 PWs) bands (ev): -28.3256 -28.3256 -22.2449 -22.2449 -9.6313 -9.6313 -7.5083 -7.5083 -7.1058 -7.1058 -4.1875 -4.1875 -3.6997 -3.6997 -0.5024 -0.5024 10.7079 10.7079 11.0467 11.0467 12.2117 12.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4389-0.3134 ( 1293 PWs) bands (ev): -28.3298 -28.3298 -22.2316 -22.2316 -9.6585 -9.6585 -7.4892 -7.4892 -7.1392 -7.1392 -4.2142 -4.2142 -3.6490 -3.6490 -0.4870 -0.4870 9.8249 9.8249 12.0638 12.0638 12.6969 12.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4389-0.1849 ( 1302 PWs) bands (ev): -28.3453 -28.3453 -22.1823 -22.1823 -9.7973 -9.7973 -7.4786 -7.4786 -7.0998 -7.0998 -4.2197 -4.2197 -3.6957 -3.6957 -0.3326 -0.3326 9.1420 9.1420 13.0004 13.0004 13.6690 13.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4389-0.0565 ( 1306 PWs) bands (ev): -28.3603 -28.3603 -22.1338 -22.1338 -9.9338 -9.9338 -7.4971 -7.4971 -7.0195 -7.0195 -4.1656 -4.1656 -3.8243 -3.8243 -0.1628 -0.1628 8.7752 8.7752 13.4421 13.4421 14.3155 14.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3126 0.0360 ( 1304 PWs) bands (ev): -28.4007 -28.4007 -22.1021 -22.1021 -10.0860 -10.0860 -7.3182 -7.3182 -6.9086 -6.9086 -4.0080 -4.0080 -3.8567 -3.8567 -0.0295 -0.0295 7.4479 7.4479 14.5159 14.5159 15.5402 15.5402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3126 0.1645 ( 1302 PWs) bands (ev): -28.3833 -28.3833 -22.1592 -22.1592 -9.9315 -9.9315 -7.3907 -7.3907 -6.9025 -6.9025 -3.9744 -3.9744 -3.8092 -3.8092 -0.2237 -0.2237 7.8177 7.8177 13.3161 13.3161 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3126 0.2930 ( 1293 PWs) bands (ev): -28.3545 -28.3545 -22.2514 -22.2514 -9.6866 -9.6866 -7.4048 -7.4048 -6.9581 -6.9581 -3.9532 -3.9532 -3.7512 -3.7512 -0.5057 -0.5057 8.5369 8.5369 11.5292 11.5292 13.5252 13.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3126 0.4215 ( 1283 PWs) bands (ev): -28.3360 -28.3360 -22.3094 -22.3094 -9.5348 -9.5348 -7.3581 -7.3581 -7.0271 -7.0271 -3.9983 -3.9983 -3.6830 -3.6830 -0.6702 -0.6702 9.3756 9.3756 10.2554 10.2554 13.4491 13.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3126-0.3494 ( 1294 PWs) bands (ev): -28.3421 -28.3421 -22.2902 -22.2902 -9.5839 -9.5839 -7.3344 -7.3344 -7.0501 -7.0501 -4.0362 -4.0362 -3.6400 -3.6400 -0.6257 -0.6257 8.8805 8.8805 10.9027 10.9027 13.6513 13.6513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3126-0.2210 ( 1295 PWs) bands (ev): -28.3681 -28.3681 -22.2080 -22.2080 -9.8053 -9.8053 -7.3161 -7.3161 -7.0143 -7.0143 -4.0657 -4.0657 -3.6687 -3.6687 -0.3810 -0.3810 8.0746 8.0746 12.4661 12.4661 14.1086 14.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3126-0.0925 ( 1301 PWs) bands (ev): -28.3940 -28.3940 -22.1239 -22.1239 -10.0310 -10.0310 -7.2860 -7.2860 -6.9590 -6.9590 -4.0689 -4.0689 -3.7711 -3.7711 -0.1023 -0.1023 7.5475 7.5475 14.3188 14.3188 14.8398 14.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1863 0.0000 ( 1299 PWs) bands (ev): -28.4381 -28.4381 -22.0889 -22.0889 -10.1970 -10.1970 -7.0524 -7.0524 -6.8467 -6.8467 -3.9342 -3.9342 -3.7832 -3.7832 0.0564 0.0564 6.3833 6.3833 15.4628 15.4628 15.6461 15.6461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1863 0.1285 ( 1293 PWs) bands (ev): -28.4219 -28.4219 -22.1429 -22.1429 -10.0606 -10.0606 -7.0912 -7.0912 -6.8578 -6.8578 -3.9190 -3.9190 -3.7302 -3.7302 -0.1270 -0.1270 6.6395 6.6395 13.2118 13.2118 15.9641 15.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1863 0.2570 ( 1292 PWs) bands (ev): -28.3848 -28.3848 -22.2630 -22.2630 -9.7468 -9.7468 -7.1485 -7.1485 -6.8990 -6.8990 -3.8614 -3.8614 -3.6566 -3.6566 -0.5180 -0.5180 7.2959 7.2959 11.2125 11.2125 15.3951 15.3951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1863 0.3855 ( 1289 PWs) bands (ev): -28.3543 -28.3543 -22.3583 -22.3583 -9.4887 -9.4887 -7.1653 -7.1653 -6.9423 -6.9423 -3.8110 -3.8110 -3.6315 -3.6315 -0.8117 -0.8117 8.1247 8.1247 9.7622 9.7622 15.1036 15.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1863-0.3855 ( 1289 PWs) bands (ev): -28.3543 -28.3543 -22.3583 -22.3583 -9.4887 -9.4887 -7.1653 -7.1653 -6.9423 -6.9423 -3.8110 -3.8110 -3.6315 -3.6315 -0.8117 -0.8117 8.1247 8.1247 9.7622 9.7622 15.1036 15.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1863-0.2570 ( 1292 PWs) bands (ev): -28.3848 -28.3848 -22.2630 -22.2630 -9.7468 -9.7468 -7.1485 -7.1485 -6.8990 -6.8990 -3.8614 -3.8614 -3.6566 -3.6566 -0.5180 -0.5180 7.2959 7.2959 11.2125 11.2125 15.3951 15.3951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1863-0.1285 ( 1293 PWs) bands (ev): -28.4219 -28.4219 -22.1429 -22.1429 -10.0606 -10.0606 -7.0912 -7.0912 -6.8578 -6.8578 -3.9190 -3.9190 -3.7302 -3.7302 -0.1270 -0.1270 6.6395 6.6395 13.2118 13.2118 15.9641 15.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1201-0.0720 ( 1291 PWs) bands (ev): -28.4228 -28.4228 -22.1046 -22.1046 -10.1302 -10.1302 -7.1947 -7.1947 -6.8231 -6.8231 -3.9195 -3.9195 -3.8206 -3.8206 -0.0138 -0.0138 6.7565 6.7565 14.3873 14.3873 15.4275 15.4275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1201 0.0565 ( 1299 PWs) bands (ev): -28.4242 -28.4242 -22.0998 -22.0998 -10.1445 -10.1445 -7.1349 -7.1349 -6.8754 -6.8754 -4.0001 -4.0001 -3.7483 -3.7483 0.0032 0.0032 6.7211 6.7211 14.6169 14.6169 15.8525 15.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1201 0.1849 ( 1297 PWs) bands (ev): -28.3972 -28.3972 -22.1885 -22.1885 -9.9166 -9.9166 -7.1436 -7.1436 -6.9464 -6.9464 -3.9969 -3.9969 -3.6445 -3.6445 -0.2928 -0.2928 7.1628 7.1628 12.4661 12.4661 15.4351 15.4351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1201 0.3134 ( 1292 PWs) bands (ev): -28.3614 -28.3614 -22.3025 -22.3025 -9.6115 -9.6115 -7.1927 -7.1927 -6.9822 -6.9822 -3.9447 -3.9447 -3.5890 -3.5890 -0.6536 -0.6536 7.9189 7.9189 10.7198 10.7198 14.8790 14.8790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1201-0.4575 ( 1292 PWs) bands (ev): -28.3440 -28.3440 -22.3566 -22.3566 -9.4648 -9.4648 -7.2384 -7.2384 -6.9595 -6.9595 -3.8884 -3.8884 -3.6223 -3.6223 -0.8090 -0.8090 8.6505 8.6505 9.6558 9.6558 14.5541 14.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1201-0.3290 ( 1281 PWs) bands (ev): -28.3588 -28.3588 -22.3109 -22.3109 -9.5889 -9.5889 -7.2780 -7.2780 -6.8939 -6.8939 -3.8257 -3.8257 -3.7185 -3.7185 -0.6683 -0.6683 8.0513 8.0513 10.5255 10.5255 14.5117 14.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.1201-0.2005 ( 1290 PWs) bands (ev): -28.3940 -28.3940 -22.1991 -22.1991 -9.8856 -9.8856 -7.2666 -7.2666 -6.8319 -6.8319 -3.8415 -3.8415 -3.7939 -3.7939 -0.3233 -0.3233 7.2588 7.2588 12.2376 12.2376 14.8198 14.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0062-0.1080 ( 1285 PWs) bands (ev): -28.4236 -28.4236 -22.1249 -22.1249 -10.0947 -10.0947 -7.1033 -7.1033 -6.8564 -6.8564 -3.8893 -3.8893 -3.7926 -3.7926 -0.0738 -0.0738 6.6060 6.6060 13.5781 13.5781 16.0915 16.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0062 0.0204 ( 1296 PWs) bands (ev): -28.4363 -28.4363 -22.0828 -22.0828 -10.1986 -10.1986 -7.0889 -7.0889 -6.8440 -6.8440 -3.9248 -3.9248 -3.7940 -3.7940 0.0634 0.0634 6.4312 6.4312 15.2135 15.2135 15.7928 15.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0062 0.1489 ( 1294 PWs) bands (ev): -28.4157 -28.4157 -22.1511 -22.1511 -10.0260 -10.0260 -7.1207 -7.1207 -6.8741 -6.8741 -3.9265 -3.9265 -3.7081 -3.7081 -0.1660 -0.1660 6.7630 6.7630 12.8864 12.8864 15.8537 15.8537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0062 0.2774 ( 1290 PWs) bands (ev): -28.3766 -28.3766 -22.2771 -22.2771 -9.6972 -9.6972 -7.1432 -7.1432 -6.9439 -6.9439 -3.8640 -3.8640 -3.6486 -3.6486 -0.5683 -0.5683 7.4614 7.4614 10.9592 10.9592 15.5162 15.5162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0062-0.4935 ( 1288 PWs) bands (ev): -28.3482 -28.3482 -22.3655 -22.3655 -9.4568 -9.4568 -7.1469 -7.1469 -6.9863 -6.9863 -3.8393 -3.8393 -3.6143 -3.6143 -0.8411 -0.8411 8.2725 8.2725 9.6268 9.6268 15.3588 15.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0062-0.3650 ( 1280 PWs) bands (ev): -28.3529 -28.3529 -22.3513 -22.3513 -9.4968 -9.4968 -7.1619 -7.1619 -6.9563 -6.9563 -3.8542 -3.8542 -3.6173 -3.6173 -0.7970 -0.7970 8.0284 8.0284 9.9674 9.9674 15.3819 15.3819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0062-0.2365 ( 1283 PWs) bands (ev): -28.3868 -28.3868 -22.2448 -22.2448 -9.7855 -9.7855 -7.1493 -7.1493 -6.8977 -6.8977 -3.8820 -3.8820 -3.6814 -3.6814 -0.4624 -0.4624 7.2083 7.2083 11.5148 11.5148 15.6490 15.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1325-0.1440 ( 1287 PWs) bands (ev): -28.4029 -28.4029 -22.1534 -22.1534 -9.9935 -9.9935 -7.1313 -7.1313 -6.9539 -6.9539 -3.9778 -3.9778 -3.7346 -3.7346 -0.1823 -0.1823 7.0274 7.0274 13.1171 13.1171 15.8566 15.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1325-0.0156 ( 1296 PWs) bands (ev): -28.4248 -28.4248 -22.0807 -22.0807 -10.1733 -10.1733 -7.1766 -7.1766 -6.8674 -6.8674 -3.9146 -3.9146 -3.8552 -3.8552 0.0508 0.0508 6.7289 6.7289 15.1083 15.1083 15.7588 15.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1325 0.1129 ( 1286 PWs) bands (ev): -28.4150 -28.4150 -22.1132 -22.1132 -10.0878 -10.0878 -7.2429 -7.2429 -6.8422 -6.8422 -3.9093 -3.9093 -3.8068 -3.8068 -0.0624 -0.0624 6.9261 6.9261 13.7191 13.7191 15.0943 15.0943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1325 0.2414 ( 1280 PWs) bands (ev): -28.3805 -28.3805 -22.2256 -22.2256 -9.7983 -9.7983 -7.2670 -7.2670 -6.9014 -6.9014 -3.8312 -3.8312 -3.7790 -3.7790 -0.4177 -0.4177 7.5406 7.5406 11.6534 11.6534 14.8120 14.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1325-0.5295 ( 1289 PWs) bands (ev): -28.3467 -28.3467 -22.3323 -22.3323 -9.5140 -9.5140 -7.2281 -7.2281 -6.9934 -6.9934 -3.8704 -3.8704 -3.6740 -3.6740 -0.7434 -0.7434 8.3695 8.3695 10.1161 10.1161 14.8130 14.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1325-0.4010 ( 1283 PWs) bands (ev): -28.3397 -28.3397 -22.3541 -22.3541 -9.4544 -9.4544 -7.1747 -7.1747 -7.0481 -7.0481 -3.9489 -3.9489 -3.5888 -3.5888 -0.8160 -0.8160 8.5218 8.5218 9.8874 9.8874 15.0347 15.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1325-0.2725 ( 1281 PWs) bands (ev): -28.3650 -28.3650 -22.2751 -22.2751 -9.6726 -9.6726 -7.1387 -7.1387 -7.0311 -7.0311 -3.9858 -3.9858 -3.6147 -3.6147 -0.5729 -0.5729 7.6966 7.6966 11.2433 11.2433 15.4231 15.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2588-0.1801 ( 1292 PWs) bands (ev): -28.3700 -28.3700 -22.1768 -22.1768 -9.8665 -9.8665 -7.3298 -7.3298 -7.0102 -7.0102 -4.0783 -4.0783 -3.7346 -3.7346 -0.2889 -0.2889 7.9522 7.9522 13.0591 13.0591 14.5042 14.5042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2588-0.0516 ( 1296 PWs) bands (ev): -28.3950 -28.3950 -22.0947 -22.0947 -10.0775 -10.0775 -7.3427 -7.3427 -6.9479 -6.9479 -4.0065 -4.0065 -3.8693 -3.8693 -0.0280 -0.0280 7.5547 7.5547 14.3558 14.3559 15.4881 15.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2588 0.0769 ( 1296 PWs) bands (ev): -28.3957 -28.3957 -22.0924 -22.0924 -10.0774 -10.0774 -7.3984 -7.3984 -6.9101 -6.9101 -4.0063 -4.0063 -3.8474 -3.8474 -0.0293 -0.0293 7.6107 7.6107 14.1426 14.1426 14.8214 14.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2588 0.2054 ( 1288 PWs) bands (ev): -28.3714 -28.3714 -22.1718 -22.1718 -9.8698 -9.8698 -7.4279 -7.4279 -6.9481 -6.9481 -3.9912 -3.9912 -3.7820 -3.7820 -0.2810 -0.2810 8.1060 8.1060 12.7338 12.7338 13.7922 13.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2588-0.5655 ( 1298 PWs) bands (ev): -28.3400 -28.3400 -22.2720 -22.2720 -9.6076 -9.6076 -7.3869 -7.3869 -7.0368 -7.0368 -3.9974 -3.9974 -3.7240 -3.7240 -0.5777 -0.5777 8.8944 8.8944 11.0720 11.0720 13.6920 13.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2588-0.4370 ( 1281 PWs) bands (ev): -28.3253 -28.3253 -22.3181 -22.3181 -9.4849 -9.4849 -7.3359 -7.3359 -7.0932 -7.0932 -4.0670 -4.0670 -3.6474 -3.6474 -0.7155 -0.7155 9.4835 9.4835 10.2476 10.2476 13.7946 13.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2588-0.3085 ( 1283 PWs) bands (ev): -28.3388 -28.3388 -22.2760 -22.2760 -9.5993 -9.5993 -7.3340 -7.3340 -7.0698 -7.0698 -4.0939 -4.0939 -3.6443 -3.6443 -0.5965 -0.5965 8.6729 8.6729 11.4064 11.4064 14.0439 14.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3851-0.2161 ( 1288 PWs) bands (ev): -28.3402 -28.3402 -22.1844 -22.1844 -9.7714 -9.7714 -7.5271 -7.5271 -7.0759 -7.0759 -4.1381 -4.1381 -3.8013 -3.8013 -0.3432 -0.3432 9.2336 9.2336 12.8865 12.8865 13.4465 13.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3851-0.0876 ( 1295 PWs) bands (ev): -28.3606 -28.3606 -22.1181 -22.1181 -9.9480 -9.9480 -7.5138 -7.5138 -7.0508 -7.0508 -4.0649 -4.0649 -3.9165 -3.9165 -0.1376 -0.1376 8.7590 8.7590 13.3009 13.3009 15.0755 15.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3851 0.0409 ( 1303 PWs) bands (ev): -28.3665 -28.3665 -22.0987 -22.0987 -9.9973 -9.9973 -7.5164 -7.5164 -7.0434 -7.0434 -4.0938 -4.0938 -3.8920 -3.8920 -0.0786 -0.0786 8.6825 8.6825 13.3532 13.3532 15.0723 15.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3851 0.1694 ( 1298 PWs) bands (ev): -28.3536 -28.3536 -22.1409 -22.1409 -9.8818 -9.8818 -7.5334 -7.5334 -7.0714 -7.0714 -4.1391 -4.1391 -3.7949 -3.7949 -0.2174 -0.2174 9.0320 9.0320 12.9335 12.9335 13.9738 13.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3851-0.6015 ( 1291 PWs) bands (ev): -28.3313 -28.3313 -22.2125 -22.2125 -9.6931 -9.6931 -7.4957 -7.4957 -7.1501 -7.1501 -4.1373 -4.1373 -3.7554 -3.7554 -0.4302 -0.4302 9.7134 9.7134 12.1675 12.1675 12.9382 12.9382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3851-0.4730 ( 1284 PWs) bands (ev): -28.3164 -28.3164 -22.2595 -22.2595 -9.5738 -9.5738 -7.4497 -7.4497 -7.1919 -7.1919 -4.1739 -4.1739 -3.7279 -3.7279 -0.5579 -0.5579 10.6018 10.6018 11.0359 11.0359 12.7386 12.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3851-0.3446 ( 1286 PWs) bands (ev): -28.3204 -28.3204 -22.2471 -22.2471 -9.6065 -9.6065 -7.4866 -7.4866 -7.1427 -7.1427 -4.1694 -4.1694 -3.7457 -3.7457 -0.5230 -0.5230 9.9847 9.9847 11.8936 11.8936 12.6973 12.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6252 0.0720 ( 1293 PWs) bands (ev): -28.3278 -28.3278 -22.1724 -22.1724 -9.7628 -9.7628 -7.6105 -7.6105 -7.1325 -7.1325 -4.1312 -4.1312 -3.9078 -3.9078 -0.3178 -0.3178 10.4805 10.4805 11.7512 11.7512 13.8385 13.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6252 0.2005 ( 1295 PWs) bands (ev): -28.3377 -28.3377 -22.1402 -22.1402 -9.8441 -9.8441 -7.6229 -7.6229 -7.1189 -7.1189 -4.0705 -4.0705 -3.9666 -3.9666 -0.2284 -0.2284 10.0907 10.0907 11.9859 11.9859 14.7224 14.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6252 0.3290 ( 1298 PWs) bands (ev): -28.3411 -28.3411 -22.1292 -22.1292 -9.8786 -9.8786 -7.5711 -7.5711 -7.1615 -7.1615 -4.1167 -4.1167 -3.9296 -3.9296 -0.1872 -0.1872 9.9218 9.9218 12.4796 12.4797 13.9073 13.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6252 0.4575 ( 1294 PWs) bands (ev): -28.3353 -28.3353 -22.1478 -22.1478 -9.8281 -9.8281 -7.5427 -7.5427 -7.2062 -7.2062 -4.2136 -4.2136 -3.8130 -3.8130 -0.2478 -0.2478 10.1130 10.1130 12.3723 12.3723 13.7227 13.7227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6252-0.3134 ( 1299 PWs) bands (ev): -28.3247 -28.3247 -22.1820 -22.1820 -9.7325 -9.7325 -7.5059 -7.5059 -7.2761 -7.2761 -4.2174 -4.2174 -3.7740 -3.7740 -0.3596 -0.3596 10.6005 10.6005 11.8761 11.8761 13.5461 13.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6252-0.1849 ( 1287 PWs) bands (ev): -28.3172 -28.3172 -22.2058 -22.2058 -9.6757 -9.6757 -7.4796 -7.4796 -7.2900 -7.2900 -4.2282 -4.2282 -3.7794 -3.7794 -0.4201 -0.4201 11.0920 11.0920 11.5959 11.5959 12.9749 12.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6252-0.0565 ( 1300 PWs) bands (ev): -28.3186 -28.3186 -22.2015 -22.2015 -9.6937 -9.6937 -7.5290 -7.5290 -7.2137 -7.2137 -4.1960 -4.1960 -3.8443 -3.8443 -0.3941 -0.3941 10.8264 10.8264 12.0508 12.0508 12.6519 12.6519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4989 0.0360 ( 1304 PWs) bands (ev): -28.3386 -28.3386 -22.1464 -22.1464 -9.8486 -9.8486 -7.5593 -7.5593 -7.1348 -7.1348 -4.0672 -4.0672 -3.9960 -3.9960 -0.2259 -0.2259 9.8169 9.8169 12.5776 12.5776 14.2210 14.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4989 0.1645 ( 1295 PWs) bands (ev): -28.3374 -28.3374 -22.1503 -22.1503 -9.8256 -9.8256 -7.6100 -7.6100 -7.1204 -7.1204 -4.0849 -4.0849 -3.9377 -3.9377 -0.2557 -0.2557 10.1102 10.1102 11.9395 11.9395 14.5698 14.5698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4989 0.2930 ( 1294 PWs) bands (ev): -28.3314 -28.3314 -22.1695 -22.1695 -9.7761 -9.7761 -7.5667 -7.5667 -7.1845 -7.1845 -4.1126 -4.1126 -3.8895 -3.8895 -0.3086 -0.3086 10.5993 10.5993 11.6989 11.6989 13.3040 13.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4989 0.4215 ( 1295 PWs) bands (ev): -28.3251 -28.3251 -22.1894 -22.1894 -9.7299 -9.7299 -7.4853 -7.4853 -7.2647 -7.2647 -4.2012 -4.2012 -3.8031 -3.8031 -0.3580 -0.3580 11.0241 11.0241 11.7011 11.7011 12.5424 12.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4989-0.3494 ( 1288 PWs) bands (ev): -28.3233 -28.3233 -22.1951 -22.1951 -9.7088 -9.7088 -7.4553 -7.4553 -7.3119 -7.3119 -4.2129 -4.2129 -3.7703 -3.7703 -0.3880 -0.3880 10.9018 10.9018 11.6701 11.6701 12.9470 12.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4989-0.2210 ( 1285 PWs) bands (ev): -28.3273 -28.3273 -22.1824 -22.1824 -9.7426 -9.7426 -7.4915 -7.4915 -7.2627 -7.2627 -4.2043 -4.2043 -3.7897 -3.7897 -0.3554 -0.3554 10.3071 10.3071 12.1787 12.1787 13.6877 13.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4989-0.0925 ( 1304 PWs) bands (ev): -28.3342 -28.3342 -22.1607 -22.1607 -9.8122 -9.8122 -7.5093 -7.5093 -7.1943 -7.1943 -4.1734 -4.1734 -3.8774 -3.8774 -0.2710 -0.2710 9.8912 9.8912 12.8378 12.8378 13.7267 13.7267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3726 0.0000 ( 1305 PWs) bands (ev): -28.3675 -28.3675 -22.1186 -22.1186 -9.9777 -9.9777 -7.4427 -7.4427 -7.0477 -7.0477 -4.0499 -4.0499 -3.9447 -3.9447 -0.1126 -0.1126 8.5423 8.5423 13.7975 13.7975 14.9501 14.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3726 0.1285 ( 1302 PWs) bands (ev): -28.3597 -28.3597 -22.1439 -22.1439 -9.9040 -9.9040 -7.4732 -7.4732 -7.0576 -7.0576 -4.0986 -4.0986 -3.8483 -3.8483 -0.2050 -0.2050 8.7629 8.7629 13.3051 13.3051 14.4377 14.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3726 0.2570 ( 1300 PWs) bands (ev): -28.3421 -28.3421 -22.2005 -22.2005 -9.7464 -9.7464 -7.4833 -7.4833 -7.1120 -7.1120 -4.1047 -4.1047 -3.7719 -3.7719 -0.3867 -0.3867 9.3557 9.3557 12.6671 12.6671 12.8935 12.8935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3726 0.3855 ( 1290 PWs) bands (ev): -28.3278 -28.3278 -22.2456 -22.2456 -9.6316 -9.6316 -7.4316 -7.4316 -7.1781 -7.1781 -4.1279 -4.1279 -3.7389 -3.7389 -0.5054 -0.5054 10.1936 10.1936 11.3637 11.3637 12.5861 12.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3726-0.3855 ( 1290 PWs) bands (ev): -28.3278 -28.3278 -22.2456 -22.2456 -9.6316 -9.6316 -7.4316 -7.4316 -7.1781 -7.1781 -4.1279 -4.1279 -3.7389 -3.7389 -0.5054 -0.5054 10.1936 10.1936 11.3637 11.3637 12.5861 12.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3726-0.2570 ( 1300 PWs) bands (ev): -28.3421 -28.3421 -22.2005 -22.2005 -9.7464 -9.7464 -7.4833 -7.4833 -7.1120 -7.1120 -4.1047 -4.1047 -3.7719 -3.7719 -0.3867 -0.3867 9.3557 9.3557 12.6671 12.6671 12.8935 12.8935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3726-0.1285 ( 1302 PWs) bands (ev): -28.3597 -28.3597 -22.1439 -22.1439 -9.9040 -9.9040 -7.4732 -7.4732 -7.0576 -7.0576 -4.0986 -4.0986 -3.8483 -3.8483 -0.2050 -0.2050 8.7629 8.7629 13.3051 13.3051 14.4377 14.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2463-0.0360 ( 1304 PWs) bands (ev): -28.4007 -28.4007 -22.1021 -22.1021 -10.0860 -10.0860 -7.3182 -7.3182 -6.9086 -6.9086 -4.0080 -4.0080 -3.8567 -3.8567 -0.0295 -0.0295 7.4479 7.4479 14.5159 14.5159 15.5402 15.5402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2463 0.0925 ( 1301 PWs) bands (ev): -28.3940 -28.3940 -22.1239 -22.1239 -10.0310 -10.0310 -7.2860 -7.2860 -6.9590 -6.9590 -4.0689 -4.0689 -3.7711 -3.7711 -0.1023 -0.1023 7.5475 7.5475 14.3188 14.3188 14.8398 14.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2463 0.2210 ( 1295 PWs) bands (ev): -28.3681 -28.3681 -22.2080 -22.2080 -9.8053 -9.8053 -7.3161 -7.3161 -7.0143 -7.0143 -4.0657 -4.0657 -3.6687 -3.6687 -0.3810 -0.3810 8.0746 8.0746 12.4661 12.4661 14.1086 14.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2463 0.3494 ( 1294 PWs) bands (ev): -28.3421 -28.3421 -22.2902 -22.2902 -9.5839 -9.5839 -7.3344 -7.3344 -7.0501 -7.0501 -4.0362 -4.0362 -3.6400 -3.6400 -0.6257 -0.6257 8.8805 8.8805 10.9027 10.9027 13.6513 13.6513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2463-0.4215 ( 1283 PWs) bands (ev): -28.3360 -28.3360 -22.3094 -22.3094 -9.5348 -9.5348 -7.3581 -7.3581 -7.0271 -7.0271 -3.9983 -3.9983 -3.6830 -3.6830 -0.6702 -0.6702 9.3756 9.3756 10.2554 10.2554 13.4491 13.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2463-0.2930 ( 1293 PWs) bands (ev): -28.3545 -28.3545 -22.2514 -22.2514 -9.6866 -9.6866 -7.4048 -7.4048 -6.9581 -6.9581 -3.9532 -3.9532 -3.7512 -3.7512 -0.5057 -0.5057 8.5369 8.5369 11.5292 11.5292 13.5252 13.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2463-0.1645 ( 1302 PWs) bands (ev): -28.3833 -28.3833 -22.1592 -22.1592 -9.9315 -9.9315 -7.3907 -7.3907 -6.9025 -6.9025 -3.9744 -3.9744 -3.8092 -3.8092 -0.2237 -0.2237 7.8177 7.8177 13.3161 13.3161 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1801-0.1080 ( 1302 PWs) bands (ev): -28.3815 -28.3815 -22.1217 -22.1217 -9.9941 -9.9941 -7.5211 -7.5211 -6.8573 -6.8573 -3.9921 -3.9921 -3.8869 -3.8869 -0.1203 -0.1203 8.0909 8.0909 13.2751 13.2751 14.6704 14.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1801 0.0204 ( 1307 PWs) bands (ev): -28.3862 -28.3862 -22.1062 -22.1062 -10.0446 -10.0446 -7.4293 -7.4293 -6.9148 -6.9148 -4.1127 -4.1127 -3.8047 -3.8047 -0.0591 -0.0591 7.9146 7.9146 13.9381 13.9381 15.3406 15.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1801 0.1489 ( 1299 PWs) bands (ev): -28.3700 -28.3700 -22.1591 -22.1591 -9.9061 -9.9061 -7.3928 -7.3928 -7.0008 -7.0008 -4.1770 -4.1770 -3.6761 -3.6761 -0.2368 -0.2368 8.1946 8.1946 13.7235 13.7235 13.9663 13.9663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1801 0.2774 ( 1291 PWs) bands (ev): -28.3448 -28.3448 -22.2399 -22.2399 -9.6834 -9.6834 -7.4193 -7.4193 -7.0510 -7.0510 -4.1642 -4.1642 -3.5995 -3.5995 -0.4987 -0.4987 8.8356 8.8356 12.0762 12.0762 13.3451 13.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1801-0.4935 ( 1298 PWs) bands (ev): -28.3296 -28.3296 -22.2879 -22.2879 -9.5581 -9.5581 -7.4504 -7.4504 -7.0316 -7.0316 -4.1303 -4.1303 -3.6291 -3.6291 -0.6238 -0.6238 9.7058 9.7058 10.7596 10.7596 12.8798 12.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1801-0.3650 ( 1299 PWs) bands (ev): -28.3361 -28.3361 -22.2674 -22.2674 -9.6143 -9.6143 -7.5094 -7.5094 -6.9558 -6.9558 -4.0413 -4.0413 -3.7438 -3.7438 -0.5512 -0.5512 9.5173 9.5173 11.0761 11.0761 12.6577 12.6577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1801-0.2365 ( 1297 PWs) bands (ev): -28.3594 -28.3594 -22.1937 -22.1937 -9.8019 -9.8019 -7.5623 -7.5623 -6.8765 -6.8765 -3.9545 -3.9545 -3.8572 -3.8572 -0.3445 -0.3445 8.6758 8.6758 12.6514 12.6514 12.7810 12.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0538-0.1440 ( 1296 PWs) bands (ev): -28.3840 -28.3840 -22.1430 -22.1430 -9.9612 -9.9612 -7.4090 -7.4090 -6.8951 -6.8951 -3.9782 -3.9782 -3.8388 -3.8388 -0.1779 -0.1779 7.7855 7.7855 13.5872 13.5872 14.1445 14.1445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0538-0.0156 ( 1306 PWs) bands (ev): -28.3999 -28.3999 -22.0908 -22.0908 -10.0992 -10.0992 -7.3489 -7.3489 -6.9109 -6.9109 -4.0238 -4.0238 -3.8472 -3.8472 -0.0065 -0.0065 7.4887 7.4887 14.4369 14.4369 15.7941 15.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0538 0.1129 ( 1299 PWs) bands (ev): -28.3899 -28.3899 -22.1237 -22.1237 -10.0146 -10.0146 -7.3321 -7.3321 -6.9593 -6.9593 -4.0926 -4.0926 -3.7366 -3.7366 -0.1168 -0.1168 7.6636 7.6636 14.0897 14.0897 14.5156 14.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0538 0.2414 ( 1294 PWs) bands (ev): -28.3612 -28.3612 -22.2164 -22.2164 -9.7683 -9.7683 -7.3463 -7.3463 -7.0244 -7.0244 -4.0782 -4.0782 -3.6546 -3.6546 -0.4145 -0.4145 8.2430 8.2430 12.2181 12.2181 14.0377 14.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0538-0.5295 ( 1291 PWs) bands (ev): -28.3353 -28.3353 -22.2985 -22.2985 -9.5488 -9.5488 -7.3543 -7.3543 -7.0551 -7.0551 -4.0547 -4.0547 -3.6379 -3.6379 -0.6556 -0.6556 9.0770 9.0770 10.7222 10.7222 13.6905 13.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0538-0.4010 ( 1282 PWs) bands (ev): -28.3319 -28.3319 -22.3090 -22.3090 -9.5227 -9.5227 -7.3884 -7.3884 -7.0117 -7.0117 -4.0236 -4.0236 -3.6843 -3.6843 -0.6769 -0.6769 9.3137 9.3137 10.4305 10.4305 13.5091 13.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0538-0.2725 ( 1288 PWs) bands (ev): -28.3539 -28.3539 -22.2402 -22.2402 -9.7047 -9.7047 -7.4315 -7.4315 -6.9366 -6.9366 -3.9877 -3.9877 -3.7552 -3.7552 -0.4766 -0.4766 8.4548 8.4548 11.8260 11.8260 13.5994 13.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0725-0.1801 ( 1292 PWs) bands (ev): -28.3700 -28.3700 -22.1768 -22.1768 -9.8665 -9.8665 -7.3298 -7.3298 -7.0102 -7.0102 -4.0783 -4.0783 -3.7346 -3.7346 -0.2889 -0.2889 7.9522 7.9522 13.0591 13.0591 14.5042 14.5042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0725-0.0516 ( 1296 PWs) bands (ev): -28.3950 -28.3950 -22.0947 -22.0947 -10.0775 -10.0775 -7.3427 -7.3427 -6.9479 -6.9479 -4.0065 -4.0065 -3.8693 -3.8693 -0.0280 -0.0280 7.5547 7.5547 14.3558 14.3558 15.4881 15.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0725 0.0769 ( 1296 PWs) bands (ev): -28.3957 -28.3957 -22.0924 -22.0924 -10.0774 -10.0774 -7.3984 -7.3984 -6.9101 -6.9101 -4.0063 -4.0063 -3.8474 -3.8474 -0.0293 -0.0293 7.6107 7.6107 14.1426 14.1426 14.8214 14.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0725 0.2054 ( 1288 PWs) bands (ev): -28.3714 -28.3714 -22.1718 -22.1718 -9.8698 -9.8698 -7.4279 -7.4279 -6.9481 -6.9481 -3.9912 -3.9912 -3.7820 -3.7820 -0.2810 -0.2810 8.1060 8.1060 12.7338 12.7338 13.7922 13.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0725-0.5655 ( 1298 PWs) bands (ev): -28.3400 -28.3400 -22.2720 -22.2720 -9.6076 -9.6076 -7.3869 -7.3869 -7.0368 -7.0368 -3.9974 -3.9974 -3.7240 -3.7240 -0.5777 -0.5777 8.8944 8.8944 11.0720 11.0720 13.6920 13.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0725-0.4370 ( 1281 PWs) bands (ev): -28.3253 -28.3253 -22.3181 -22.3181 -9.4849 -9.4849 -7.3359 -7.3359 -7.0932 -7.0932 -4.0670 -4.0670 -3.6474 -3.6474 -0.7155 -0.7155 9.4835 9.4835 10.2476 10.2476 13.7946 13.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0725-0.3085 ( 1283 PWs) bands (ev): -28.3388 -28.3388 -22.2760 -22.2760 -9.5993 -9.5993 -7.3340 -7.3340 -7.0698 -7.0698 -4.0939 -4.0939 -3.6443 -3.6443 -0.5965 -0.5965 8.6729 8.6729 11.4064 11.4064 14.0439 14.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1988-0.2161 ( 1296 PWs) bands (ev): -28.3458 -28.3458 -22.2074 -22.2074 -9.7486 -9.7486 -7.3846 -7.3846 -7.0905 -7.0905 -4.1948 -4.1948 -3.6680 -3.6680 -0.4032 -0.4032 8.5700 8.5700 12.8518 12.8518 14.0065 14.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1988-0.0876 ( 1289 PWs) bands (ev): -28.3739 -28.3739 -22.1161 -22.1161 -9.9878 -9.9878 -7.4320 -7.4320 -6.9914 -6.9914 -4.1078 -4.1078 -3.8189 -3.8189 -0.1141 -0.1141 8.0989 8.0989 13.7825 13.7825 15.0684 15.0685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1988 0.0409 ( 1287 PWs) bands (ev): -28.3848 -28.3848 -22.0800 -22.0800 -10.0696 -10.0696 -7.5247 -7.5247 -6.9043 -6.9043 -3.9864 -3.9864 -3.9350 -3.9350 -0.0124 -0.0124 8.0370 8.0370 13.3935 13.3935 15.7013 15.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1988 0.1694 ( 1287 PWs) bands (ev): -28.3705 -28.3705 -22.1268 -22.1268 -9.9427 -9.9427 -7.5773 -7.5773 -6.9034 -6.9034 -3.9617 -3.9617 -3.9007 -3.9007 -0.1644 -0.1644 8.4223 8.4223 12.9050 12.9050 13.7113 13.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1988-0.6015 ( 1295 PWs) bands (ev): -28.3415 -28.3415 -22.2205 -22.2205 -9.7034 -9.7034 -7.5327 -7.5327 -6.9896 -6.9896 -4.0004 -4.0004 -3.8200 -3.8200 -0.4359 -0.4359 9.1430 9.1430 11.7667 11.7667 12.9625 12.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1988-0.4730 ( 1291 PWs) bands (ev): -28.3194 -28.3194 -22.2903 -22.2903 -9.5211 -9.5211 -7.4436 -7.4436 -7.0893 -7.0893 -4.1382 -4.1382 -3.6696 -3.6696 -0.6432 -0.6432 9.9621 9.9621 10.5773 10.5773 13.1215 13.1215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1988-0.3446 ( 1280 PWs) bands (ev): -28.3212 -28.3212 -22.2846 -22.2846 -9.5353 -9.5353 -7.3940 -7.3940 -7.1314 -7.1314 -4.2048 -4.2048 -3.6036 -3.6036 -0.6407 -0.6407 9.3223 9.3223 11.3983 11.3983 13.4853 13.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251-0.2521 ( 1290 PWs) bands (ev): -28.3227 -28.3227 -22.2205 -22.2205 -9.6607 -9.6607 -7.4838 -7.4838 -7.1681 -7.1681 -4.2656 -4.2656 -3.6838 -3.6838 -0.4641 -0.4641 9.5629 9.5629 12.9435 12.9435 13.0598 13.0598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251-0.1236 ( 1293 PWs) bands (ev): -28.3462 -28.3462 -22.1451 -22.1451 -9.8647 -9.8647 -7.5203 -7.5203 -7.0897 -7.0897 -4.1853 -4.1853 -3.8107 -3.8107 -0.2268 -0.2268 9.0459 9.0459 13.1725 13.1725 14.4001 14.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251 0.0049 ( 1301 PWs) bands (ev): -28.3623 -28.3623 -22.0924 -22.0924 -9.9931 -9.9931 -7.6044 -7.6044 -6.9991 -6.9991 -4.0465 -4.0465 -3.9576 -3.9576 -0.0718 -0.0718 8.8807 8.8807 12.7659 12.7659 15.4741 15.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251 0.1334 ( 1292 PWs) bands (ev): -28.3591 -28.3591 -22.1026 -22.1026 -9.9562 -9.9562 -7.6684 -7.6684 -6.9673 -6.9673 -4.0504 -4.0504 -3.9173 -3.9173 -0.1149 -0.1149 9.1382 9.1382 12.2405 12.2406 14.7775 14.7775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251-0.6375 ( 1295 PWs) bands (ev): -28.3391 -28.3391 -22.1678 -22.1678 -9.7904 -9.7904 -7.6330 -7.6330 -7.0340 -7.0340 -4.0620 -4.0620 -3.8762 -3.8762 -0.3025 -0.3025 9.7513 9.7513 11.9105 11.9105 13.1598 13.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251-0.5091 ( 1292 PWs) bands (ev): -28.3169 -28.3169 -22.2385 -22.2385 -9.6122 -9.6122 -7.5338 -7.5338 -7.1385 -7.1385 -4.1872 -4.1872 -3.7481 -3.7481 -0.5032 -0.5032 10.5945 10.5945 11.2788 11.2788 12.5249 12.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3251-0.3806 ( 1296 PWs) bands (ev): -28.3095 -28.3095 -22.2619 -22.2619 -9.5477 -9.5477 -7.4786 -7.4786 -7.1957 -7.1957 -4.2682 -4.2682 -3.6614 -3.6614 -0.5836 -0.5836 10.3189 10.3189 11.6916 11.6916 12.6849 12.6849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6852 0.0360 ( 1294 PWs) bands (ev): -28.3117 -28.3117 -22.2100 -22.2100 -9.6513 -9.6513 -7.4909 -7.4909 -7.2902 -7.2902 -4.2583 -4.2583 -3.7821 -3.7821 -0.4392 -0.4392 10.6526 10.6526 12.2825 12.2825 13.1668 13.1668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6852 0.1645 ( 1291 PWs) bands (ev): -28.3249 -28.3249 -22.1680 -22.1680 -9.7637 -9.7637 -7.5371 -7.5371 -7.2302 -7.2302 -4.2034 -4.2034 -3.8486 -3.8486 -0.3140 -0.3140 10.1958 10.1958 12.4844 12.4844 13.8677 13.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6852 0.2930 ( 1295 PWs) bands (ev): -28.3385 -28.3385 -22.1237 -22.1237 -9.8774 -9.8774 -7.5876 -7.5876 -7.1730 -7.1730 -4.0727 -4.0727 -3.9854 -3.9854 -0.1815 -0.1815 9.9575 9.9575 12.3978 12.3978 14.2292 14.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6852 0.4215 ( 1304 PWs) bands (ev): -28.3425 -28.3425 -22.1107 -22.1107 -9.9041 -9.9041 -7.6458 -7.6458 -7.1241 -7.1241 -4.1164 -4.1164 -3.9302 -3.9302 -0.1504 -0.1504 10.0673 10.0673 11.9282 11.9282 14.7658 14.7658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6852-0.3494 ( 1301 PWs) bands (ev): -28.3339 -28.3339 -22.1388 -22.1388 -9.8305 -9.8305 -7.6234 -7.6234 -7.1652 -7.1652 -4.1209 -4.1209 -3.9075 -3.9075 -0.2343 -0.2343 10.4684 10.4684 11.6656 11.6656 14.0421 14.0421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6852-0.2210 ( 1297 PWs) bands (ev): -28.3190 -28.3190 -22.1867 -22.1867 -9.7121 -9.7121 -7.5271 -7.5271 -7.2631 -7.2631 -4.1841 -4.1841 -3.8458 -3.8458 -0.3678 -0.3678 10.9623 10.9623 11.6920 11.6920 13.0865 13.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6852-0.0925 ( 1299 PWs) bands (ev): -28.3091 -28.3091 -22.2183 -22.2183 -9.6311 -9.6311 -7.4567 -7.4567 -7.3274 -7.3274 -4.2579 -4.2579 -3.7801 -3.7801 -0.4594 -0.4594 11.0869 11.0869 11.9405 11.9405 12.7346 12.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5589 0.0000 ( 1301 PWs) bands (ev): -28.3181 -28.3181 -22.1808 -22.1808 -9.7285 -9.7285 -7.4723 -7.4723 -7.3231 -7.3231 -4.1766 -4.1766 -3.9122 -3.9122 -0.3435 -0.3435 10.7031 10.7031 12.4956 12.4956 13.2702 13.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5589 0.1285 ( 1298 PWs) bands (ev): -28.3201 -28.3201 -22.1742 -22.1742 -9.7412 -9.7412 -7.4959 -7.4959 -7.3117 -7.3117 -4.1818 -4.1818 -3.8917 -3.8917 -0.3319 -0.3319 10.7780 10.7780 12.1206 12.1206 13.7311 13.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5589 0.2570 ( 1291 PWs) bands (ev): -28.3247 -28.3247 -22.1593 -22.1593 -9.7754 -9.7754 -7.4894 -7.4894 -7.3358 -7.3358 -4.1413 -4.1413 -3.9117 -3.9117 -0.2940 -0.2940 10.8180 10.8180 11.9888 11.9888 13.6310 13.6310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5589 0.3855 ( 1295 PWs) bands (ev): -28.3284 -28.3284 -22.1473 -22.1473 -9.8072 -9.8072 -7.5134 -7.5134 -7.3083 -7.3083 -4.1706 -4.1706 -3.8856 -3.8856 -0.2556 -0.2556 10.8089 10.8089 11.9359 11.9359 13.5714 13.5714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5589-0.3855 ( 1295 PWs) bands (ev): -28.3284 -28.3284 -22.1473 -22.1473 -9.8072 -9.8072 -7.5134 -7.5134 -7.3083 -7.3083 -4.1706 -4.1706 -3.8856 -3.8856 -0.2556 -0.2556 10.8089 10.8089 11.9359 11.9359 13.5714 13.5714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5589-0.2570 ( 1291 PWs) bands (ev): -28.3247 -28.3247 -22.1593 -22.1593 -9.7754 -9.7754 -7.4894 -7.4894 -7.3358 -7.3358 -4.1413 -4.1413 -3.9117 -3.9117 -0.2940 -0.2940 10.8180 10.8180 11.9888 11.9888 13.6310 13.6310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5589-0.1285 ( 1298 PWs) bands (ev): -28.3201 -28.3201 -22.1742 -22.1742 -9.7412 -9.7412 -7.4959 -7.4959 -7.3117 -7.3117 -4.1818 -4.1818 -3.8917 -3.8917 -0.3319 -0.3319 10.7780 10.7780 12.1206 12.1206 13.7311 13.7311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4327-0.0360 ( 1304 PWs) bands (ev): -28.3386 -28.3386 -22.1464 -22.1464 -9.8486 -9.8486 -7.5593 -7.5593 -7.1348 -7.1348 -4.0672 -4.0672 -3.9960 -3.9960 -0.2259 -0.2259 9.8169 9.8169 12.5776 12.5776 14.2210 14.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4327 0.0925 ( 1304 PWs) bands (ev): -28.3342 -28.3342 -22.1607 -22.1607 -9.8122 -9.8122 -7.5093 -7.5093 -7.1943 -7.1943 -4.1734 -4.1734 -3.8774 -3.8774 -0.2710 -0.2710 9.8912 9.8912 12.8378 12.8378 13.7267 13.7267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4327 0.2210 ( 1285 PWs) bands (ev): -28.3273 -28.3273 -22.1824 -22.1824 -9.7426 -9.7426 -7.4915 -7.4915 -7.2627 -7.2627 -4.2043 -4.2043 -3.7897 -3.7897 -0.3554 -0.3554 10.3071 10.3071 12.1787 12.1787 13.6877 13.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4327 0.3494 ( 1288 PWs) bands (ev): -28.3233 -28.3233 -22.1951 -22.1951 -9.7088 -9.7088 -7.4553 -7.4553 -7.3119 -7.3119 -4.2129 -4.2129 -3.7703 -3.7703 -0.3880 -0.3880 10.9018 10.9018 11.6701 11.6701 12.9470 12.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4327-0.4215 ( 1295 PWs) bands (ev): -28.3251 -28.3251 -22.1894 -22.1894 -9.7299 -9.7299 -7.4853 -7.4853 -7.2647 -7.2647 -4.2012 -4.2012 -3.8031 -3.8031 -0.3580 -0.3580 11.0241 11.0241 11.7011 11.7011 12.5424 12.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4327-0.2930 ( 1294 PWs) bands (ev): -28.3314 -28.3314 -22.1695 -22.1695 -9.7761 -9.7761 -7.5667 -7.5667 -7.1845 -7.1845 -4.1126 -4.1126 -3.8895 -3.8895 -0.3086 -0.3086 10.5993 10.5993 11.6989 11.6989 13.3040 13.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4327-0.1645 ( 1295 PWs) bands (ev): -28.3374 -28.3374 -22.1503 -22.1503 -9.8256 -9.8256 -7.6100 -7.6100 -7.1204 -7.1204 -4.0849 -4.0849 -3.9377 -3.9377 -0.2557 -0.2557 10.1102 10.1102 11.9395 11.9395 14.5698 14.5698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3064-0.0720 ( 1307 PWs) bands (ev): -28.3637 -28.3637 -22.1230 -22.1230 -9.9516 -9.9516 -7.5823 -7.5823 -6.9480 -6.9480 -4.0438 -4.0438 -3.9333 -3.9333 -0.1393 -0.1393 8.8254 8.8254 12.7601 12.7601 15.3856 15.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3064 0.0565 ( 1306 PWs) bands (ev): -28.3603 -28.3603 -22.1338 -22.1338 -9.9338 -9.9338 -7.4971 -7.4971 -7.0195 -7.0195 -4.1656 -4.1656 -3.8243 -3.8243 -0.1628 -0.1628 8.7752 8.7752 13.4421 13.4421 14.3155 14.3155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3064 0.1849 ( 1302 PWs) bands (ev): -28.3453 -28.3453 -22.1823 -22.1823 -9.7973 -9.7973 -7.4786 -7.4786 -7.0998 -7.0998 -4.2197 -4.2197 -3.6957 -3.6957 -0.3326 -0.3326 9.1420 9.1420 13.0004 13.0004 13.6690 13.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3064 0.3134 ( 1293 PWs) bands (ev): -28.3298 -28.3298 -22.2316 -22.2316 -9.6585 -9.6585 -7.4892 -7.4892 -7.1392 -7.1392 -4.2142 -4.2142 -3.6490 -3.6490 -0.4870 -0.4870 9.8249 9.8249 12.0638 12.0638 12.6969 12.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3064-0.4575 ( 1295 PWs) bands (ev): -28.3256 -28.3256 -22.2449 -22.2449 -9.6313 -9.6313 -7.5083 -7.5083 -7.1058 -7.1058 -4.1875 -4.1875 -3.6997 -3.6997 -0.5024 -0.5024 10.7079 10.7079 11.0467 11.0467 12.2117 12.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3064-0.3290 ( 1300 PWs) bands (ev): -28.3359 -28.3359 -22.2123 -22.2123 -9.7138 -9.7138 -7.5824 -7.5824 -7.0222 -7.0222 -4.0866 -4.0866 -3.8134 -3.8134 -0.4067 -0.4067 10.0411 10.0411 11.7822 11.7822 12.2963 12.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3064-0.2005 ( 1299 PWs) bands (ev): -28.3529 -28.3529 -22.1581 -22.1581 -9.8487 -9.8487 -7.6352 -7.6352 -6.9486 -6.9486 -4.0145 -4.0145 -3.9041 -3.9041 -0.2600 -0.2600 9.2892 9.2892 12.1547 12.1547 13.7724 13.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2401-0.1440 ( 1300 PWs) bands (ev): -28.3544 -28.3544 -22.1330 -22.1330 -9.8966 -9.8966 -7.7349 -7.7349 -6.8791 -6.8791 -4.0379 -4.0379 -3.9261 -3.9261 -0.1914 -0.1914 9.6343 9.6343 11.4531 11.4531 15.0993 15.0994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2401-0.0156 ( 1303 PWs) bands (ev): -28.3543 -28.3543 -22.1330 -22.1330 -9.9131 -9.9131 -7.6508 -7.6508 -6.9303 -6.9303 -4.1445 -4.1445 -3.8547 -3.8547 -0.1716 -0.1716 9.3390 9.3390 12.1630 12.1630 14.2838 14.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2401 0.1129 ( 1300 PWs) bands (ev): -28.3435 -28.3435 -22.1679 -22.1679 -9.8278 -9.8278 -7.5713 -7.5713 -7.0242 -7.0242 -4.2635 -4.2635 -3.7139 -3.7139 -0.2795 -0.2795 9.4515 9.4515 12.7196 12.7196 13.3101 13.3101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2401 0.2414 ( 1297 PWs) bands (ev): -28.3300 -28.3300 -22.2112 -22.2112 -9.6993 -9.6993 -7.5683 -7.5683 -7.0894 -7.0894 -4.2906 -4.2906 -3.6137 -3.6137 -0.4371 -0.4371 9.9147 9.9147 11.9869 11.9869 13.4060 13.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2401-0.5295 ( 1296 PWs) bands (ev): -28.3239 -28.3239 -22.2302 -22.2302 -9.6508 -9.6508 -7.5783 -7.5783 -7.0819 -7.0819 -4.2806 -4.2806 -3.6254 -3.6254 -0.4842 -0.4842 10.5807 10.5807 11.3769 11.3769 12.5530 12.5530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2401-0.4010 ( 1298 PWs) bands (ev): -28.3301 -28.3301 -22.2108 -22.2108 -9.7119 -9.7119 -7.6167 -7.6167 -7.0067 -7.0067 -4.2137 -4.2137 -3.7407 -3.7407 -0.4000 -0.4000 10.7057 10.7057 11.3246 11.3246 12.1484 12.1484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2401-0.2725 ( 1296 PWs) bands (ev): -28.3436 -28.3436 -22.1676 -22.1676 -9.8123 -9.8123 -7.7088 -7.7088 -6.9151 -6.9151 -4.0799 -4.0799 -3.8759 -3.8759 -0.2842 -0.2842 10.2239 10.2239 11.1034 11.1034 13.3691 13.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1138-0.1801 ( 1296 PWs) bands (ev): -28.3527 -28.3527 -22.1498 -22.1498 -9.8630 -9.8630 -7.6528 -7.6528 -6.9349 -6.9349 -4.0364 -4.0364 -3.9051 -3.9051 -0.2374 -0.2374 9.2542 9.2542 12.1716 12.1716 14.1452 14.1452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1138-0.0516 ( 1298 PWs) bands (ev): -28.3638 -28.3638 -22.1134 -22.1134 -9.9668 -9.9668 -7.5914 -7.5914 -6.9595 -6.9595 -4.0751 -4.0751 -3.9057 -3.9057 -0.1166 -0.1166 8.8546 8.8546 12.7666 12.7666 15.2041 15.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1138 0.0769 ( 1306 PWs) bands (ev): -28.3592 -28.3592 -22.1286 -22.1286 -9.9341 -9.9341 -7.5208 -7.5208 -7.0303 -7.0303 -4.1982 -4.1982 -3.7790 -3.7790 -0.1590 -0.1590 8.8748 8.8748 13.2771 13.2771 14.1717 14.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1138 0.2054 ( 1296 PWs) bands (ev): -28.3420 -28.3420 -22.1837 -22.1837 -9.7810 -9.7810 -7.5077 -7.5077 -7.1023 -7.1023 -4.2342 -4.2342 -3.6733 -3.6733 -0.3453 -0.3453 9.2972 9.2972 12.7694 12.7694 13.5527 13.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1138-0.5655 ( 1294 PWs) bands (ev): -28.3253 -28.3253 -22.2371 -22.2371 -9.6363 -9.6363 -7.5122 -7.5122 -7.1302 -7.1302 -4.2250 -4.2250 -3.6505 -3.6505 -0.5050 -0.5050 10.0242 10.0242 11.8516 11.8516 12.6829 12.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1138-0.4370 ( 1291 PWs) bands (ev): -28.3216 -28.3216 -22.2486 -22.2486 -9.6148 -9.6148 -7.5379 -7.5379 -7.0794 -7.0794 -4.1915 -4.1915 -3.7191 -3.7191 -0.5155 -0.5155 10.8116 10.8116 11.0542 11.0542 12.1752 12.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1138-0.3085 ( 1290 PWs) bands (ev): -28.3339 -28.3339 -22.2100 -22.2100 -9.7121 -9.7121 -7.6155 -7.6155 -6.9895 -6.9895 -4.0943 -4.0943 -3.8324 -3.8324 -0.4032 -0.4032 9.9611 9.9611 11.8708 11.8708 12.4827 12.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0125-0.2161 ( 1288 PWs) bands (ev): -28.3402 -28.3402 -22.1844 -22.1844 -9.7714 -9.7714 -7.5271 -7.5271 -7.0759 -7.0759 -4.1381 -4.1381 -3.8013 -3.8013 -0.3432 -0.3432 9.2336 9.2336 12.8865 12.8865 13.4465 13.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0125-0.0876 ( 1295 PWs) bands (ev): -28.3606 -28.3606 -22.1181 -22.1181 -9.9480 -9.9480 -7.5138 -7.5138 -7.0508 -7.0508 -4.0649 -4.0649 -3.9165 -3.9165 -0.1376 -0.1376 8.7590 8.7590 13.3009 13.3009 15.0755 15.0755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0125 0.0409 ( 1303 PWs) bands (ev): -28.3665 -28.3665 -22.0987 -22.0987 -9.9973 -9.9973 -7.5164 -7.5164 -7.0434 -7.0434 -4.0938 -4.0938 -3.8920 -3.8920 -0.0786 -0.0786 8.6825 8.6825 13.3532 13.3532 15.0723 15.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0125 0.1694 ( 1298 PWs) bands (ev): -28.3536 -28.3536 -22.1409 -22.1409 -9.8818 -9.8818 -7.5334 -7.5334 -7.0714 -7.0714 -4.1391 -4.1391 -3.7949 -3.7949 -0.2174 -0.2174 9.0320 9.0320 12.9335 12.9335 13.9738 13.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0125-0.6015 ( 1291 PWs) bands (ev): -28.3313 -28.3313 -22.2125 -22.2125 -9.6931 -9.6931 -7.4957 -7.4957 -7.1501 -7.1501 -4.1373 -4.1373 -3.7554 -3.7554 -0.4302 -0.4302 9.7134 9.7134 12.1675 12.1675 12.9382 12.9382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0125-0.4730 ( 1284 PWs) bands (ev): -28.3164 -28.3164 -22.2595 -22.2595 -9.5738 -9.5738 -7.4497 -7.4497 -7.1919 -7.1919 -4.1739 -4.1739 -3.7279 -3.7279 -0.5579 -0.5579 10.6018 10.6018 11.0359 11.0359 12.7386 12.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.0125-0.3446 ( 1286 PWs) bands (ev): -28.3204 -28.3204 -22.2471 -22.2471 -9.6065 -9.6065 -7.4866 -7.4866 -7.1427 -7.1427 -4.1694 -4.1694 -3.7457 -3.7457 -0.5230 -0.5230 9.9847 9.9847 11.8936 11.8936 12.6973 12.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1388-0.2521 ( 1290 PWs) bands (ev): -28.3227 -28.3227 -22.2205 -22.2205 -9.6607 -9.6607 -7.4838 -7.4838 -7.1681 -7.1681 -4.2656 -4.2656 -3.6838 -3.6838 -0.4641 -0.4641 9.5629 9.5629 12.9435 12.9435 13.0598 13.0598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1388-0.1236 ( 1293 PWs) bands (ev): -28.3462 -28.3462 -22.1451 -22.1451 -9.8647 -9.8647 -7.5203 -7.5203 -7.0897 -7.0897 -4.1853 -4.1853 -3.8107 -3.8107 -0.2268 -0.2268 9.0459 9.0459 13.1725 13.1725 14.4001 14.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1388 0.0049 ( 1301 PWs) bands (ev): -28.3623 -28.3623 -22.0924 -22.0924 -9.9931 -9.9931 -7.6044 -7.6044 -6.9991 -6.9991 -4.0465 -4.0465 -3.9576 -3.9576 -0.0718 -0.0718 8.8807 8.8807 12.7659 12.7659 15.4741 15.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1388 0.1334 ( 1292 PWs) bands (ev): -28.3591 -28.3591 -22.1026 -22.1026 -9.9562 -9.9562 -7.6684 -7.6684 -6.9673 -6.9673 -4.0504 -4.0504 -3.9173 -3.9173 -0.1149 -0.1149 9.1382 9.1382 12.2405 12.2405 14.7775 14.7775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1388-0.6375 ( 1295 PWs) bands (ev): -28.3391 -28.3391 -22.1678 -22.1678 -9.7904 -9.7904 -7.6330 -7.6330 -7.0340 -7.0340 -4.0620 -4.0620 -3.8762 -3.8762 -0.3025 -0.3025 9.7513 9.7513 11.9105 11.9105 13.1598 13.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1388-0.5091 ( 1292 PWs) bands (ev): -28.3169 -28.3169 -22.2385 -22.2385 -9.6122 -9.6122 -7.5338 -7.5338 -7.1385 -7.1385 -4.1872 -4.1872 -3.7481 -3.7481 -0.5032 -0.5032 10.5945 10.5945 11.2788 11.2788 12.5249 12.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1388-0.3806 ( 1296 PWs) bands (ev): -28.3095 -28.3095 -22.2619 -22.2619 -9.5477 -9.5477 -7.4786 -7.4786 -7.1957 -7.1957 -4.2682 -4.2682 -3.6614 -3.6614 -0.5836 -0.5836 10.3189 10.3189 11.6916 11.6916 12.6849 12.6849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2651-0.2881 ( 1293 PWs) bands (ev): -28.3083 -28.3083 -22.2413 -22.2413 -9.5821 -9.5821 -7.5405 -7.5405 -7.1766 -7.1766 -4.3470 -4.3470 -3.6251 -3.6251 -0.5408 -0.5408 10.1890 10.1890 12.3725 12.3725 12.8933 12.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2651-0.1596 ( 1292 PWs) bands (ev): -28.3271 -28.3271 -22.1815 -22.1815 -9.7499 -9.7499 -7.5736 -7.5736 -7.1067 -7.1067 -4.2783 -4.2783 -3.7343 -3.7343 -0.3465 -0.3465 9.6865 9.6865 12.6392 12.6392 13.5437 13.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2651-0.0311 ( 1299 PWs) bands (ev): -28.3484 -28.3484 -22.1126 -22.1126 -9.9221 -9.9221 -7.6747 -7.6747 -6.9950 -6.9950 -4.1238 -4.1238 -3.9024 -3.9024 -0.1407 -0.1407 9.4559 9.4559 12.0847 12.0847 14.6697 14.6697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2651 0.0974 ( 1292 PWs) bands (ev): -28.3562 -28.3562 -22.0868 -22.0868 -9.9730 -9.9730 -7.7640 -7.7640 -6.9257 -6.9257 -4.0250 -4.0250 -3.9775 -3.9775 -0.0803 -0.0803 9.6097 9.6097 11.4684 11.4684 15.6049 15.6049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2651-0.6736 ( 1300 PWs) bands (ev): -28.3449 -28.3449 -22.1238 -22.1238 -9.8808 -9.8808 -7.7447 -7.7447 -6.9612 -6.9612 -4.0400 -4.0400 -3.9483 -3.9483 -0.1845 -0.1845 10.1131 10.1131 11.1438 11.1438 14.0511 14.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2651-0.5451 ( 1300 PWs) bands (ev): -28.3228 -28.3228 -22.1953 -22.1953 -9.7080 -9.7080 -7.6379 -7.6379 -7.0686 -7.0686 -4.1984 -4.1984 -3.7924 -3.7924 -0.3822 -0.3822 10.7496 10.7496 11.1774 11.1774 12.7509 12.7509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2651-0.4166 ( 1293 PWs) bands (ev): -28.3063 -28.3063 -22.2474 -22.2474 -9.5676 -9.5676 -7.5580 -7.5580 -7.1608 -7.1608 -4.3240 -4.3240 -3.6500 -3.6500 -0.5498 -0.5498 10.7683 10.7683 11.6567 11.6567 12.4158 12.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7453 0.0000 ( 1297 PWs) bands (ev): -28.3040 -28.3040 -22.2372 -22.2372 -9.5778 -9.5778 -7.5322 -7.5322 -7.2377 -7.2377 -4.3440 -4.3440 -3.6650 -3.6650 -0.5302 -0.5302 10.7603 10.7603 11.9853 11.9853 12.9760 12.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7453 0.1285 ( 1297 PWs) bands (ev): -28.3125 -28.3125 -22.2104 -22.2104 -9.6550 -9.6550 -7.5597 -7.5597 -7.1942 -7.1942 -4.3013 -4.3013 -3.7252 -3.7252 -0.4404 -0.4404 10.5532 10.5532 12.1223 12.1223 12.9236 12.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7453 0.2570 ( 1288 PWs) bands (ev): -28.3313 -28.3313 -22.1499 -22.1499 -9.8118 -9.8118 -7.6501 -7.6501 -7.0936 -7.0936 -4.1620 -4.1620 -3.8761 -3.8761 -0.2564 -0.2564 10.3003 10.3003 11.6831 11.6831 13.6774 13.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7453 0.3855 ( 1302 PWs) bands (ev): -28.3463 -28.3463 -22.1012 -22.1012 -9.9246 -9.9246 -7.7476 -7.7476 -7.0019 -7.0019 -4.0444 -4.0444 -3.9846 -3.9846 -0.1263 -0.1263 10.2836 10.2836 11.1010 11.1010 15.0159 15.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7453-0.3855 ( 1302 PWs) bands (ev): -28.3463 -28.3463 -22.1012 -22.1012 -9.9246 -9.9246 -7.7476 -7.7476 -7.0019 -7.0019 -4.0444 -4.0444 -3.9846 -3.9846 -0.1263 -0.1263 10.2836 10.2836 11.1010 11.1010 15.0159 15.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7453-0.2570 ( 1288 PWs) bands (ev): -28.3313 -28.3313 -22.1499 -22.1499 -9.8118 -9.8118 -7.6501 -7.6501 -7.0936 -7.0936 -4.1620 -4.1620 -3.8761 -3.8761 -0.2564 -0.2564 10.3003 10.3003 11.6831 11.6831 13.6774 13.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7453-0.1285 ( 1297 PWs) bands (ev): -28.3125 -28.3125 -22.2104 -22.2104 -9.6550 -9.6550 -7.5597 -7.5597 -7.1942 -7.1942 -4.3013 -4.3013 -3.7252 -3.7252 -0.4404 -0.4404 10.5532 10.5532 12.1223 12.1223 12.9236 12.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6190-0.0360 ( 1294 PWs) bands (ev): -28.3117 -28.3117 -22.2100 -22.2100 -9.6513 -9.6513 -7.4909 -7.4909 -7.2902 -7.2902 -4.2583 -4.2583 -3.7821 -3.7821 -0.4392 -0.4392 10.6526 10.6526 12.2825 12.2825 13.1668 13.1668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6190 0.0925 ( 1299 PWs) bands (ev): -28.3091 -28.3091 -22.2183 -22.2183 -9.6311 -9.6311 -7.4567 -7.4567 -7.3274 -7.3274 -4.2579 -4.2579 -3.7801 -3.7801 -0.4594 -0.4594 11.0869 11.0869 11.9405 11.9405 12.7346 12.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6190 0.2210 ( 1297 PWs) bands (ev): -28.3190 -28.3190 -22.1867 -22.1867 -9.7121 -9.7121 -7.5271 -7.5271 -7.2631 -7.2631 -4.1841 -4.1841 -3.8458 -3.8458 -0.3678 -0.3678 10.9623 10.9623 11.6920 11.6920 13.0865 13.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6190 0.3494 ( 1301 PWs) bands (ev): -28.3339 -28.3339 -22.1388 -22.1388 -9.8305 -9.8305 -7.6234 -7.6234 -7.1652 -7.1652 -4.1209 -4.1209 -3.9075 -3.9075 -0.2343 -0.2343 10.4684 10.4684 11.6656 11.6656 14.0421 14.0421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6190-0.4215 ( 1304 PWs) bands (ev): -28.3425 -28.3425 -22.1107 -22.1107 -9.9041 -9.9041 -7.6458 -7.6458 -7.1241 -7.1241 -4.1164 -4.1164 -3.9302 -3.9302 -0.1504 -0.1504 10.0673 10.0673 11.9282 11.9282 14.7658 14.7658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6190-0.2930 ( 1295 PWs) bands (ev): -28.3385 -28.3385 -22.1237 -22.1237 -9.8774 -9.8774 -7.5876 -7.5876 -7.1730 -7.1730 -4.0727 -4.0727 -3.9854 -3.9854 -0.1815 -0.1815 9.9575 9.9575 12.3978 12.3978 14.2292 14.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.6190-0.1645 ( 1291 PWs) bands (ev): -28.3249 -28.3249 -22.1680 -22.1680 -9.7637 -9.7637 -7.5371 -7.5371 -7.2302 -7.2302 -4.2034 -4.2034 -3.8486 -3.8486 -0.3140 -0.3140 10.1958 10.1958 12.4844 12.4844 13.8677 13.8677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4927-0.0720 ( 1293 PWs) bands (ev): -28.3278 -28.3278 -22.1724 -22.1724 -9.7628 -9.7628 -7.6105 -7.6105 -7.1325 -7.1325 -4.1312 -4.1312 -3.9078 -3.9078 -0.3178 -0.3178 10.4805 10.4805 11.7512 11.7512 13.8385 13.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4927 0.0565 ( 1300 PWs) bands (ev): -28.3186 -28.3186 -22.2015 -22.2015 -9.6937 -9.6937 -7.5290 -7.5290 -7.2137 -7.2137 -4.1960 -4.1960 -3.8443 -3.8443 -0.3941 -0.3941 10.8264 10.8264 12.0508 12.0508 12.6519 12.6519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4927 0.1849 ( 1287 PWs) bands (ev): -28.3172 -28.3172 -22.2058 -22.2058 -9.6757 -9.6757 -7.4796 -7.4796 -7.2900 -7.2900 -4.2282 -4.2282 -3.7794 -3.7794 -0.4201 -0.4201 11.0920 11.0920 11.5959 11.5959 12.9749 12.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4927 0.3134 ( 1299 PWs) bands (ev): -28.3247 -28.3247 -22.1820 -22.1820 -9.7325 -9.7325 -7.5059 -7.5059 -7.2761 -7.2761 -4.2174 -4.2174 -3.7740 -3.7740 -0.3596 -0.3596 10.6005 10.6005 11.8761 11.8761 13.5461 13.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4927-0.4575 ( 1294 PWs) bands (ev): -28.3353 -28.3353 -22.1478 -22.1478 -9.8281 -9.8281 -7.5427 -7.5427 -7.2062 -7.2062 -4.2136 -4.2136 -3.8130 -3.8130 -0.2478 -0.2478 10.1130 10.1130 12.3723 12.3723 13.7227 13.7227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4927-0.3290 ( 1298 PWs) bands (ev): -28.3411 -28.3411 -22.1292 -22.1292 -9.8786 -9.8786 -7.5711 -7.5711 -7.1615 -7.1615 -4.1167 -4.1167 -3.9296 -3.9296 -0.1872 -0.1872 9.9218 9.9218 12.4796 12.4797 13.9073 13.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.4927-0.2005 ( 1295 PWs) bands (ev): -28.3377 -28.3377 -22.1402 -22.1402 -9.8441 -9.8441 -7.6229 -7.6229 -7.1189 -7.1189 -4.0705 -4.0705 -3.9666 -3.9666 -0.2284 -0.2284 10.0907 10.0907 11.9859 11.9859 14.7224 14.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3664-0.1080 ( 1296 PWs) bands (ev): -28.3446 -28.3446 -22.1419 -22.1419 -9.8583 -9.8583 -7.7189 -7.7189 -6.9564 -6.9564 -4.0501 -4.0501 -3.9544 -3.9544 -0.2223 -0.2223 10.2308 10.2308 11.1666 11.1666 14.7697 14.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3664 0.0204 ( 1294 PWs) bands (ev): -28.3365 -28.3365 -22.1679 -22.1679 -9.8069 -9.8069 -7.6307 -7.6307 -7.0256 -7.0256 -4.1703 -4.1703 -3.8549 -3.8549 -0.2798 -0.2798 10.1254 10.1254 11.8694 11.8694 13.3014 13.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3664 0.1489 ( 1296 PWs) bands (ev): -28.3269 -28.3269 -22.1984 -22.1984 -9.7239 -9.7239 -7.5668 -7.5668 -7.1191 -7.1191 -4.2685 -4.2685 -3.7186 -3.7186 -0.3845 -0.3845 10.3266 10.3266 12.0225 12.0225 12.9280 12.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3664 0.2774 ( 1292 PWs) bands (ev): -28.3231 -28.3231 -22.2105 -22.2105 -9.6790 -9.6790 -7.5616 -7.5616 -7.1670 -7.1670 -4.2838 -4.2838 -3.6539 -3.6539 -0.4426 -0.4426 10.6591 10.6591 11.4324 11.4324 13.4373 13.4373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3664-0.4935 ( 1301 PWs) bands (ev): -28.3279 -28.3279 -22.1950 -22.1950 -9.7284 -9.7284 -7.5662 -7.5662 -7.1353 -7.1353 -4.2772 -4.2772 -3.6928 -3.6928 -0.3795 -0.3795 10.4406 10.4406 11.8092 11.8092 12.9480 12.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3664-0.3650 ( 1300 PWs) bands (ev): -28.3378 -28.3378 -22.1637 -22.1637 -9.8152 -9.8152 -7.6185 -7.6185 -7.0533 -7.0533 -4.1939 -4.1939 -3.8135 -3.8135 -0.2712 -0.2712 10.2025 10.2025 11.8619 11.8619 13.0640 13.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3664-0.2365 ( 1296 PWs) bands (ev): -28.3451 -28.3451 -22.1400 -22.1400 -9.8630 -9.8630 -7.7095 -7.7095 -6.9724 -6.9724 -4.0572 -4.0572 -3.9399 -3.9399 -0.2172 -0.2172 10.2515 10.2515 11.1879 11.1879 14.4160 14.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.0736 ev ! total energy = -97.10295203 Ry Harris-Foulkes estimate = -97.10295203 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.76301111 Ry hartree contribution = 38.23851602 Ry xc contribution = -18.75575604 Ry ewald contribution = -51.82270090 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file F2.save init_run : 1.35s CPU 1.48s WALL ( 1 calls) electrons : 32.15s CPU 33.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 1.38s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.44s CPU 30.03s WALL ( 7 calls) sum_band : 3.67s CPU 3.79s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.00s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 4260 calls) cegterg : 27.98s CPU 28.82s WALL ( 1988 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.26s WALL ( 1988 calls) addusdens : 0.01s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 15.69s CPU 16.18s WALL ( 6692 calls) s_psi : 0.20s CPU 0.21s WALL ( 6692 calls) g_psi : 0.04s CPU 0.03s WALL ( 4420 calls) cdiaghg : 11.11s CPU 11.34s WALL ( 6124 calls) cegterg:over : 0.61s CPU 0.67s WALL ( 4420 calls) cegterg:upda : 0.56s CPU 0.57s WALL ( 4420 calls) cegterg:last : 0.25s CPU 0.27s WALL ( 1988 calls) cdiaghg:chol : 0.70s CPU 0.65s WALL ( 6124 calls) cdiaghg:inve : 0.09s CPU 0.14s WALL ( 6124 calls) cdiaghg:para : 0.82s CPU 0.83s WALL ( 12248 calls) Called by h_psi: h_psi:vloc : 14.88s CPU 15.40s WALL ( 6692 calls) h_psi:vnl : 0.80s CPU 0.76s WALL ( 6692 calls) add_vuspsi : 0.28s CPU 0.27s WALL ( 6692 calls) General routines calbec : 0.62s CPU 0.62s WALL ( 8680 calls) fft : 0.03s CPU 0.03s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 16.81s CPU 17.33s WALL ( 521792 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 9.08s CPU 9.68s WALL ( 522059 calls) PWSCF : 37.47s CPU 54.16s WALL This run was terminated on: 18:26:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=