Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:57:42 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 39 12 1579 741 132 Max 66 40 13 1581 760 136 Sum 2355 1435 451 56871 27073 4813 bravais-lattice index = 14 lattice parameter (alat) = 11.7536 a.u. unit-cell volume = 443.0843 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.753606 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.832866 celldm(5)= 0.832866 celldm(6)= 0.832866 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.832866 0.553475 0.000000 ) a(3) = ( 0.832866 0.251502 0.493032 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.504795 -0.921657 ) b(2) = ( 0.000000 1.806767 -0.921657 ) b(3) = ( 0.000000 0.000000 2.028265 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Cl 7.00 35.45300 Cl( 1.00) Mg 10.00 24.30500 Mg( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2535331), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5070663), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7605994), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.0141325), wk = 0.0019531 k( 6) = ( 0.0000000 0.2258459 -0.1152071), wk = 0.0039062 k( 7) = ( 0.0000000 0.2258459 0.1383261), wk = 0.0039062 k( 8) = ( 0.0000000 0.2258459 0.3918592), wk = 0.0039062 k( 9) = ( 0.0000000 0.2258459 0.6453923), wk = 0.0039062 k( 10) = ( 0.0000000 0.2258459 -1.1293396), wk = 0.0039062 k( 11) = ( 0.0000000 0.2258459 -0.8758065), wk = 0.0039062 k( 12) = ( 0.0000000 0.2258459 -0.6222733), wk = 0.0039062 k( 13) = ( 0.0000000 0.2258459 -0.3687402), wk = 0.0039062 k( 14) = ( 0.0000000 0.4516918 -0.2304141), wk = 0.0039062 k( 15) = ( 0.0000000 0.4516918 0.0231190), wk = 0.0039062 k( 16) = ( 0.0000000 0.4516918 0.2766521), wk = 0.0039062 k( 17) = ( 0.0000000 0.4516918 0.5301853), wk = 0.0039062 k( 18) = ( 0.0000000 0.4516918 -1.2445467), wk = 0.0039062 k( 19) = ( 0.0000000 0.4516918 -0.9910135), wk = 0.0039062 k( 20) = ( 0.0000000 0.4516918 -0.7374804), wk = 0.0039062 k( 21) = ( 0.0000000 0.4516918 -0.4839473), wk = 0.0039062 k( 22) = ( 0.0000000 0.6775378 -0.3456212), wk = 0.0039062 k( 23) = ( 0.0000000 0.6775378 -0.0920881), wk = 0.0039062 k( 24) = ( 0.0000000 0.6775378 0.1614450), wk = 0.0039062 k( 25) = ( 0.0000000 0.6775378 0.4149782), wk = 0.0039062 k( 26) = ( 0.0000000 0.6775378 -1.3597537), wk = 0.0039062 k( 27) = ( 0.0000000 0.6775378 -1.1062206), wk = 0.0039062 k( 28) = ( 0.0000000 0.6775378 -0.8526875), wk = 0.0039062 k( 29) = ( 0.0000000 0.6775378 -0.5991543), wk = 0.0039062 k( 30) = ( 0.0000000 -0.9033837 0.4608283), wk = 0.0019531 k( 31) = ( 0.0000000 -0.9033837 0.7143614), wk = 0.0039062 k( 32) = ( 0.0000000 -0.9033837 0.9678946), wk = 0.0039062 k( 33) = ( 0.0000000 -0.9033837 1.2214277), wk = 0.0039062 k( 34) = ( 0.0000000 -0.9033837 -0.5533042), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1880994 -0.1152071), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1880994 0.1383261), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1880994 0.3918592), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1880994 0.6453923), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1880994 -1.1293396), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1880994 -0.8758065), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1880994 -0.6222733), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1880994 -0.3687402), wk = 0.0039062 k( 43) = ( 0.1250000 0.0377465 -0.2304141), wk = 0.0039062 k( 44) = ( 0.1250000 0.0377465 0.0231190), wk = 0.0039062 k( 45) = ( 0.1250000 0.0377465 0.2766521), wk = 0.0039062 k( 46) = ( 0.1250000 0.0377465 0.5301853), wk = 0.0039062 k( 47) = ( 0.1250000 0.0377465 -1.2445467), wk = 0.0039062 k( 48) = ( 0.1250000 0.0377465 -0.9910135), wk = 0.0039062 k( 49) = ( 0.1250000 0.0377465 -0.7374804), wk = 0.0039062 k( 50) = ( 0.1250000 0.0377465 -0.4839473), wk = 0.0039062 k( 51) = ( 0.1250000 0.2635925 -0.3456212), wk = 0.0039062 k( 52) = ( 0.1250000 0.2635925 -0.0920881), wk = 0.0039062 k( 53) = ( 0.1250000 0.2635925 0.1614450), wk = 0.0039062 k( 54) = ( 0.1250000 0.2635925 0.4149782), wk = 0.0039062 k( 55) = ( 0.1250000 0.2635925 -1.3597537), wk = 0.0039062 k( 56) = ( 0.1250000 0.2635925 -1.1062206), wk = 0.0039062 k( 57) = ( 0.1250000 0.2635925 -0.8526875), wk = 0.0039062 k( 58) = ( 0.1250000 0.2635925 -0.5991543), wk = 0.0039062 k( 59) = ( 0.1250000 0.4894384 -0.4608283), wk = 0.0039062 k( 60) = ( 0.1250000 0.4894384 -0.2072952), wk = 0.0039062 k( 61) = ( 0.1250000 0.4894384 0.0462380), wk = 0.0039062 k( 62) = ( 0.1250000 0.4894384 0.2997711), wk = 0.0039062 k( 63) = ( 0.1250000 0.4894384 -1.4749608), wk = 0.0039062 k( 64) = ( 0.1250000 0.4894384 -1.2214277), wk = 0.0039062 k( 65) = ( 0.1250000 0.4894384 -0.9678946), wk = 0.0039062 k( 66) = ( 0.1250000 0.4894384 -0.7143614), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0914831 0.3456212), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0914831 0.5991543), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0914831 0.8526875), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0914831 1.1062206), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0914831 -0.6685113), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0914831 -0.4149782), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0914831 -0.1614450), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0914831 0.0920881), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8656371 0.2304141), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8656371 0.4839473), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8656371 0.7374804), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8656371 0.9910135), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8656371 -0.7837184), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8656371 -0.5301853), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8656371 -0.2766521), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8656371 -0.0231190), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6397912 0.1152071), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6397912 0.3687402), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6397912 0.6222733), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6397912 0.8758065), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6397912 -0.8989255), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6397912 -0.6453923), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6397912 -0.3918592), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6397912 -0.1383261), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4139453 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4139453 0.2535331), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4139453 0.5070663), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4139453 0.7605994), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4139453 -1.0141325), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4139453 -0.7605994), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4139453 -0.5070663), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4139453 -0.2535331), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3761988 -0.2304141), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3761988 0.0231190), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3761988 0.2766521), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3761988 0.5301853), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3761988 -1.2445467), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3761988 -0.9910135), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3761988 -0.7374804), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3761988 -0.4839473), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1503529 -0.3456212), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1503529 -0.0920881), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1503529 0.1614450), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1503529 0.4149782), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1503529 -1.3597537), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1503529 -1.1062206), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1503529 -0.8526875), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1503529 -0.5991543), wk = 0.0039062 k( 115) = ( 0.2500000 0.0754931 -0.4608283), wk = 0.0039062 k( 116) = ( 0.2500000 0.0754931 -0.2072952), wk = 0.0039062 k( 117) = ( 0.2500000 0.0754931 0.0462380), wk = 0.0039062 k( 118) = ( 0.2500000 0.0754931 0.2997711), wk = 0.0039062 k( 119) = ( 0.2500000 0.0754931 -1.4749608), wk = 0.0039062 k( 120) = ( 0.2500000 0.0754931 -1.2214277), wk = 0.0039062 k( 121) = ( 0.2500000 0.0754931 -0.9678946), wk = 0.0039062 k( 122) = ( 0.2500000 0.0754931 -0.7143614), wk = 0.0039062 k( 123) = ( 0.2500000 0.3013390 -0.5760354), wk = 0.0039062 k( 124) = ( 0.2500000 0.3013390 -0.3225022), wk = 0.0039062 k( 125) = ( 0.2500000 0.3013390 -0.0689691), wk = 0.0039062 k( 126) = ( 0.2500000 0.3013390 0.1845640), wk = 0.0039062 k( 127) = ( 0.2500000 0.3013390 -1.5901679), wk = 0.0039062 k( 128) = ( 0.2500000 0.3013390 -1.3366348), wk = 0.0039062 k( 129) = ( 0.2500000 0.3013390 -1.0831016), wk = 0.0039062 k( 130) = ( 0.2500000 0.3013390 -0.8295685), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2795825 0.2304141), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2795825 0.4839473), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2795825 0.7374804), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2795825 0.9910135), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2795825 -0.7837184), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2795825 -0.5301853), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2795825 -0.2766521), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2795825 -0.0231190), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0537365 0.1152071), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0537365 0.3687402), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0537365 0.6222733), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0537365 0.8758065), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0537365 -0.8989255), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0537365 -0.6453923), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0537365 -0.3918592), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0537365 -0.1383261), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8278906 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8278906 0.2535331), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8278906 0.5070663), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8278906 0.7605994), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8278906 -1.0141325), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8278906 -0.7605994), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8278906 -0.5070663), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8278906 -0.2535331), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6020447 -0.1152071), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6020447 0.1383261), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6020447 0.3918592), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6020447 0.6453923), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6020447 -1.1293396), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6020447 -0.8758065), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6020447 -0.6222733), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6020447 -0.3687402), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5642982 -0.3456212), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5642982 -0.0920881), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5642982 0.1614450), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5642982 0.4149782), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5642982 -1.3597537), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5642982 -1.1062206), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5642982 -0.8526875), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5642982 -0.5991543), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3384522 -0.4608283), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3384522 -0.2072952), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3384522 0.0462380), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3384522 0.2997711), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3384522 -1.4749608), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3384522 -1.2214277), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3384522 -0.9678946), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3384522 -0.7143614), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1126063 -0.5760354), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1126063 -0.3225022), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1126063 -0.0689691), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1126063 0.1845640), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1126063 -1.5901679), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1126063 -1.3366348), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1126063 -1.0831016), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1126063 -0.8295685), wk = 0.0039062 k( 187) = ( 0.3750000 0.1132396 -0.6912424), wk = 0.0039062 k( 188) = ( 0.3750000 0.1132396 -0.4377093), wk = 0.0039062 k( 189) = ( 0.3750000 0.1132396 -0.1841762), wk = 0.0039062 k( 190) = ( 0.3750000 0.1132396 0.0693570), wk = 0.0039062 k( 191) = ( 0.3750000 0.1132396 -1.7053750), wk = 0.0039062 k( 192) = ( 0.3750000 0.1132396 -1.4518418), wk = 0.0039062 k( 193) = ( 0.3750000 0.1132396 -1.1983087), wk = 0.0039062 k( 194) = ( 0.3750000 0.1132396 -0.9447756), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4676818 0.1152071), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4676818 0.3687402), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4676818 0.6222733), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4676818 0.8758065), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4676818 -0.8989255), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4676818 -0.6453923), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4676818 -0.3918592), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4676818 -0.1383261), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2418359 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2418359 0.2535331), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2418359 0.5070663), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2418359 0.7605994), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2418359 -1.0141325), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2418359 -0.7605994), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2418359 -0.5070663), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2418359 -0.2535331), wk = 0.0039062 k( 211) = ( 0.3750000 -1.0159900 -0.1152071), wk = 0.0039062 k( 212) = ( 0.3750000 -1.0159900 0.1383261), wk = 0.0039062 k( 213) = ( 0.3750000 -1.0159900 0.3918592), wk = 0.0039062 k( 214) = ( 0.3750000 -1.0159900 0.6453923), wk = 0.0039062 k( 215) = ( 0.3750000 -1.0159900 -1.1293396), wk = 0.0039062 k( 216) = ( 0.3750000 -1.0159900 -0.8758065), wk = 0.0039062 k( 217) = ( 0.3750000 -1.0159900 -0.6222733), wk = 0.0039062 k( 218) = ( 0.3750000 -1.0159900 -0.3687402), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7901441 -0.2304141), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7901441 0.0231190), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7901441 0.2766521), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7901441 0.5301853), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7901441 -1.2445467), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7901441 -0.9910135), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7901441 -0.7374804), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7901441 -0.4839473), wk = 0.0039062 k( 227) = ( -0.5000000 0.7523976 0.4608283), wk = 0.0019531 k( 228) = ( -0.5000000 0.7523976 0.7143614), wk = 0.0039062 k( 229) = ( -0.5000000 0.7523976 0.9678946), wk = 0.0039062 k( 230) = ( -0.5000000 0.7523976 1.2214277), wk = 0.0039062 k( 231) = ( -0.5000000 0.7523976 -0.5533042), wk = 0.0019531 k( 232) = ( -0.5000000 0.9782435 0.3456212), wk = 0.0039062 k( 233) = ( -0.5000000 0.9782435 0.5991543), wk = 0.0039062 k( 234) = ( -0.5000000 0.9782435 0.8526875), wk = 0.0039062 k( 235) = ( -0.5000000 0.9782435 1.1062206), wk = 0.0039062 k( 236) = ( -0.5000000 0.9782435 -0.6685113), wk = 0.0039062 k( 237) = ( -0.5000000 0.9782435 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254) = ( -0.5000000 1.4299353 -0.3918592), wk = 0.0039062 k( 255) = ( -0.5000000 1.4299353 -0.1383261), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1509861 0.9216566), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1509861 1.1751897), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1509861 1.4287228), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1509861 1.6822560), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1509861 -0.0924760), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk 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0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 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wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 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0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 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0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 56871 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 27073 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 196, 32) NL pseudopotentials 0.12 Mb ( 98, 82) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1581) G-vector shells 0.01 Mb ( 1347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 196, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 23.99906, renormalised to 24.00000 Starting wfc are 26 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 8.6 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 3.0 total cpu time spent up to now is 60.5 secs total energy = -196.30540518 Ry Harris-Foulkes estimate = -196.35361029 Ry estimated scf accuracy < 0.08321965 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 2.2 total cpu time spent up to now is 83.9 secs total energy = -196.32310448 Ry Harris-Foulkes estimate = -196.33631504 Ry estimated scf accuracy < 0.02435137 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 108.8 secs total energy = -196.32895189 Ry Harris-Foulkes estimate = -196.33000037 Ry estimated scf accuracy < 0.00236324 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-06, avg # of iterations = 4.2 total cpu time spent up to now is 136.0 secs total energy = -196.32955391 Ry Harris-Foulkes estimate = -196.32958851 Ry estimated scf accuracy < 0.00021419 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-07, avg # of iterations = 2.5 total cpu time spent up to now is 159.6 secs total energy = -196.32959573 Ry Harris-Foulkes estimate = -196.32959484 Ry estimated scf accuracy < 0.00000108 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 3.7 total cpu time spent up to now is 186.6 secs total energy = -196.32959669 Ry Harris-Foulkes estimate = -196.32959661 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 209.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3381 PWs) bands (ev): -71.3890 -71.3890 -38.3295 -38.3295 -38.0432 -38.0432 -38.0388 -38.0388 -11.4708 -11.4708 -10.7064 -10.7064 -1.0541 -1.0541 1.7465 1.7465 1.8311 1.8311 2.1158 2.1158 2.2326 2.2326 2.3010 2.3010 7.6607 7.6607 9.4297 9.4297 12.5234 12.5235 12.5356 12.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535 ( 3415 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3819 -11.3819 -10.6702 -10.6702 -0.9171 -0.9171 1.3491 1.3491 1.6705 1.6705 1.7144 1.7144 2.0807 2.0807 2.2169 2.2169 8.2448 8.2448 9.9910 9.9910 11.7920 11.7920 12.7861 12.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5071 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0391 -38.0391 -11.1463 -11.1463 -10.5901 -10.5901 -0.5711 -0.5711 0.4489 0.4489 0.7701 0.7701 1.5201 1.5201 1.8514 1.8514 1.9759 1.9759 9.2317 9.2317 10.4728 10.4728 11.4290 11.4290 12.1885 12.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7606 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8550 -10.8550 -10.5437 -10.5437 -0.5669 -0.5669 -0.1754 -0.1754 0.4134 0.4134 1.3491 1.3491 1.5347 1.5347 1.6658 1.6658 9.4154 9.4154 10.3845 10.3845 11.1464 11.1464 12.1390 12.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0141 ( 3384 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0391 -38.0391 -10.6542 -10.6542 -10.5972 -10.5972 -0.8192 -0.8192 -0.4028 -0.4028 0.8233 0.8233 1.0871 1.0871 1.2867 1.2867 1.5738 1.5738 9.3010 9.3010 10.3814 10.3814 11.0042 11.0042 11.8255 11.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258-0.1152 ( 3415 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3819 -11.3819 -10.6702 -10.6702 -0.9171 -0.9171 1.3491 1.3491 1.6705 1.6705 1.7144 1.7144 2.0807 2.0807 2.2169 2.2169 8.2448 8.2448 9.9910 9.9910 11.7919 11.7920 12.7864 12.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258 0.1383 ( 3414 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3754 -11.3754 -10.6786 -10.6786 -0.8938 -0.8938 1.3742 1.3742 1.6052 1.6052 1.6808 1.6808 2.1153 2.1153 2.2285 2.2285 8.2714 8.2714 9.9708 9.9708 11.7424 11.7425 12.8209 12.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258 0.3919 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2084 -11.2084 -10.6251 -10.6251 -0.6491 -0.6491 0.7957 0.7957 0.9236 0.9236 1.5374 1.5374 1.8344 1.8344 2.1161 2.1161 9.0613 9.0613 10.7909 10.7909 11.1384 11.1384 12.1573 12.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258 0.6454 ( 3391 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9425 -10.9425 -10.5594 -10.5594 -0.4571 -0.4571 0.1341 0.1341 0.3928 0.3928 1.2884 1.2884 1.4155 1.4155 1.8663 1.8663 9.6745 9.6745 10.8639 10.8639 11.4318 11.4318 12.0907 12.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258-1.1293 ( 3388 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6883 -10.6883 -10.5635 -10.5635 -0.7003 -0.7003 -0.2760 -0.2760 0.6076 0.6076 0.8966 0.8966 1.3704 1.3704 1.5222 1.5222 9.6127 9.6127 10.8646 10.8646 11.1885 11.1885 11.7684 11.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258-0.8758 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7170 -10.7170 -10.5332 -10.5332 -0.6708 -0.6708 -0.2840 -0.2840 0.5155 0.5155 0.9299 0.9299 1.2596 1.2596 1.6717 1.6717 9.5826 9.5826 10.7162 10.7162 11.2800 11.2800 11.9268 11.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258-0.6223 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0392 -38.0392 -10.9687 -10.9687 -10.5292 -10.5292 -0.4295 -0.4295 0.0846 0.0846 0.3583 0.3583 1.2083 1.2083 1.4297 1.4297 1.9961 1.9961 9.6398 9.6398 10.5883 10.5883 11.5056 11.5056 12.1983 12.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258-0.3687 ( 3401 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2265 -11.2265 -10.6026 -10.6026 -0.6990 -0.6990 0.8141 0.8141 0.9352 0.9352 1.5165 1.5165 1.8193 1.8193 2.1825 2.1825 8.9981 8.9981 10.8040 10.8041 11.0642 11.0642 12.1977 12.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4517-0.2304 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0391 -38.0391 -11.1463 -11.1463 -10.5901 -10.5901 -0.5711 -0.5711 0.4489 0.4489 0.7701 0.7701 1.5201 1.5201 1.8514 1.8514 1.9759 1.9759 9.2317 9.2317 10.4728 10.4728 11.4290 11.4290 12.1885 12.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4517 0.0231 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2084 -11.2084 -10.6251 -10.6251 -0.6491 -0.6491 0.7957 0.7957 0.9236 0.9236 1.5374 1.5374 1.8344 1.8344 2.1161 2.1161 9.0613 9.0613 10.7909 10.7909 11.1384 11.1384 12.1573 12.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4517 0.2767 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0453 -38.0453 -38.0390 -38.0390 -11.1294 -11.1294 -10.6097 -10.6097 -0.5908 -0.5908 0.2999 0.2999 0.9221 0.9221 1.4112 1.4112 1.9765 1.9765 2.0880 2.0880 9.1024 9.1024 10.0770 10.0770 11.2586 11.2586 12.6280 12.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4517 0.5302 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.9405 -10.9405 -10.5602 -10.5602 -0.5546 -0.5546 -0.1446 -0.1446 0.7195 0.7195 1.1778 1.1778 1.6256 1.6256 1.9701 1.9701 9.4280 9.4280 10.2026 10.2026 11.1401 11.1401 12.4719 12.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4517-1.2445 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7199 -10.7199 -10.5303 -10.5303 -0.6296 -0.6296 -0.2355 -0.2355 0.3449 0.3449 0.9596 0.9596 1.2665 1.2665 1.7035 1.7035 9.6453 9.6453 10.8327 10.8327 11.0973 11.0973 12.4212 12.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4517-0.9910 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5933 -10.5933 -10.5494 -10.5494 -0.5567 -0.5567 -0.2096 -0.2096 0.2044 0.2044 0.4684 0.4684 1.3102 1.3102 1.5877 1.5877 9.7649 9.7649 10.8145 10.8145 11.4086 11.4086 12.4661 12.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4517-0.7375 ( 3404 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0394 -38.0394 -10.7514 -10.7514 -10.4977 -10.4977 -0.4848 -0.4848 0.0174 0.0174 0.1136 0.1136 0.7929 0.7929 0.9995 0.9995 1.8682 1.8682 9.8276 9.8276 10.8690 10.8690 11.6587 11.6587 12.7992 12.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4517-0.4839 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0392 -38.0392 -10.9687 -10.9687 -10.5292 -10.5292 -0.4295 -0.4295 0.0846 0.0846 0.3583 0.3583 1.2083 1.2083 1.4297 1.4297 1.9961 1.9961 9.6398 9.6398 10.5883 10.5883 11.5056 11.5056 12.1983 12.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6775-0.3456 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8550 -10.8550 -10.5437 -10.5437 -0.5669 -0.5669 -0.1754 -0.1754 0.4134 0.4134 1.3491 1.3491 1.5347 1.5347 1.6658 1.6658 9.4154 9.4154 10.3845 10.3845 11.1464 11.1464 12.1390 12.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6775-0.0921 ( 3391 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9425 -10.9425 -10.5594 -10.5594 -0.4571 -0.4571 0.1341 0.1341 0.3928 0.3928 1.2884 1.2884 1.4155 1.4155 1.8663 1.8663 9.6745 9.6745 10.8639 10.8639 11.4318 11.4318 12.0906 12.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6775 0.1614 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.9405 -10.9405 -10.5602 -10.5602 -0.5546 -0.5546 -0.1446 -0.1446 0.7195 0.7195 1.1778 1.1778 1.6256 1.6256 1.9701 1.9701 9.4280 9.4280 10.2026 10.2026 11.1401 11.1401 12.4721 12.4721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6775 0.4150 ( 3381 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8540 -10.8540 -10.5409 -10.5409 -0.8251 -0.8251 -0.5045 -0.5045 0.9455 0.9455 1.1785 1.1785 1.8471 1.8471 1.9544 1.9544 8.9031 8.9031 9.5870 9.5870 10.4219 10.4219 12.7477 12.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6775-1.3598 ( 3393 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7274 -10.7274 -10.5178 -10.5178 -0.9744 -0.9744 -0.5484 -0.5484 0.7822 0.7822 1.1494 1.1494 1.5424 1.5424 1.8433 1.8433 8.9632 8.9632 9.9196 9.9196 10.4317 10.4317 12.2513 12.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6775-1.1062 ( 3378 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6169 -10.6169 -10.5233 -10.5233 -0.7688 -0.7688 -0.2969 -0.2969 0.1515 0.1515 0.8192 0.8192 1.4397 1.4397 1.6137 1.6137 9.3930 9.3930 10.7392 10.7392 10.7873 10.7874 12.2301 12.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6775-0.8527 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5933 -10.5933 -10.5494 -10.5494 -0.5567 -0.5567 -0.2096 -0.2096 0.2044 0.2044 0.4684 0.4684 1.3102 1.3102 1.5877 1.5877 9.7649 9.7649 10.8145 10.8145 11.4086 11.4086 12.4661 12.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6775-0.5992 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7170 -10.7170 -10.5332 -10.5332 -0.6708 -0.6708 -0.2840 -0.2840 0.5155 0.5155 0.9299 0.9299 1.2596 1.2596 1.6717 1.6717 9.5826 9.5826 10.7162 10.7162 11.2800 11.2800 11.9268 11.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9034 0.4608 ( 3384 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0391 -38.0391 -10.6542 -10.6542 -10.5972 -10.5972 -0.8192 -0.8192 -0.4028 -0.4028 0.8233 0.8233 1.0871 1.0871 1.2867 1.2867 1.5738 1.5738 9.3010 9.3010 10.3814 10.3814 11.0042 11.0042 11.8255 11.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9034 0.7144 ( 3388 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6883 -10.6883 -10.5635 -10.5635 -0.7003 -0.7003 -0.2760 -0.2760 0.6076 0.6076 0.8966 0.8966 1.3704 1.3704 1.5222 1.5222 9.6127 9.6127 10.8646 10.8646 11.1885 11.1885 11.7684 11.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9034 0.9679 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7199 -10.7199 -10.5303 -10.5303 -0.6296 -0.6296 -0.2355 -0.2355 0.3449 0.3449 0.9596 0.9596 1.2665 1.2665 1.7035 1.7035 9.6453 9.6453 10.8327 10.8327 11.0973 11.0973 12.4211 12.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9034 1.2214 ( 3393 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7274 -10.7274 -10.5178 -10.5178 -0.9744 -0.9744 -0.5484 -0.5484 0.7822 0.7822 1.1494 1.1494 1.5424 1.5424 1.8433 1.8433 8.9632 8.9632 9.9196 9.9196 10.4317 10.4317 12.2513 12.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9034-0.5533 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7258 -10.7258 -10.5163 -10.5163 -1.1599 -1.1599 -0.6931 -0.6931 1.0662 1.0662 1.1808 1.1808 1.7948 1.7948 1.8988 1.8988 8.5480 8.5480 9.4810 9.4810 9.9681 9.9681 12.5929 12.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1881-0.1152 ( 3415 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3819 -11.3819 -10.6702 -10.6702 -0.9171 -0.9171 1.3491 1.3491 1.6705 1.6705 1.7144 1.7144 2.0807 2.0807 2.2169 2.2169 8.2448 8.2448 9.9910 9.9910 11.7919 11.7920 12.7862 12.7920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1881 0.1383 ( 3414 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3754 -11.3754 -10.6786 -10.6786 -0.8938 -0.8938 1.3742 1.3742 1.6052 1.6052 1.6808 1.6808 2.1153 2.1153 2.2285 2.2285 8.2714 8.2714 9.9708 9.9708 11.7424 11.7424 12.8209 12.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1881 0.3919 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2084 -11.2084 -10.6251 -10.6251 -0.6491 -0.6491 0.7957 0.7957 0.9236 0.9236 1.5374 1.5374 1.8344 1.8344 2.1161 2.1161 9.0613 9.0613 10.7909 10.7909 11.1384 11.1384 12.1573 12.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1881 0.6454 ( 3391 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9425 -10.9425 -10.5594 -10.5594 -0.4571 -0.4571 0.1341 0.1341 0.3928 0.3928 1.2884 1.2884 1.4155 1.4155 1.8663 1.8663 9.6745 9.6745 10.8639 10.8639 11.4318 11.4318 12.0907 12.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1881-1.1293 ( 3388 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6883 -10.6883 -10.5635 -10.5635 -0.7003 -0.7003 -0.2760 -0.2760 0.6076 0.6076 0.8966 0.8966 1.3704 1.3704 1.5222 1.5222 9.6127 9.6127 10.8646 10.8646 11.1885 11.1885 11.7684 11.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1881-0.8758 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7170 -10.7170 -10.5332 -10.5332 -0.6708 -0.6708 -0.2840 -0.2840 0.5155 0.5155 0.9299 0.9299 1.2596 1.2596 1.6717 1.6717 9.5826 9.5826 10.7162 10.7162 11.2800 11.2800 11.9268 11.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1881-0.6223 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0392 -38.0392 -10.9687 -10.9687 -10.5292 -10.5292 -0.4295 -0.4295 0.0846 0.0846 0.3583 0.3583 1.2083 1.2083 1.4297 1.4297 1.9961 1.9961 9.6398 9.6398 10.5883 10.5883 11.5056 11.5056 12.1983 12.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1881-0.3687 ( 3401 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2265 -11.2265 -10.6026 -10.6026 -0.6990 -0.6990 0.8141 0.8141 0.9352 0.9352 1.5165 1.5165 1.8193 1.8193 2.1825 2.1825 8.9981 8.9981 10.8041 10.8041 11.0642 11.0642 12.1977 12.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-0.2304 ( 3414 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3754 -11.3754 -10.6786 -10.6786 -0.8938 -0.8938 1.3742 1.3742 1.6052 1.6052 1.6808 1.6808 2.1153 2.1153 2.2285 2.2285 8.2714 8.2714 9.9708 9.9708 11.7424 11.7425 12.8209 12.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377 0.0231 ( 3390 PWs) bands (ev): -71.3890 -71.3890 -38.3295 -38.3295 -38.0432 -38.0432 -38.0388 -38.0388 -11.4496 -11.4496 -10.7345 -10.7345 -0.9643 -0.9643 1.7578 1.7578 1.8425 1.8425 2.0556 2.0556 2.1829 2.1829 2.2187 2.2187 7.8267 7.8267 9.4494 9.4494 12.5614 12.5614 12.5737 12.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377 0.2767 ( 3415 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3484 -11.3484 -10.7133 -10.7133 -0.7853 -0.7853 1.3374 1.3374 1.6042 1.6042 1.7599 1.7599 2.0141 2.0141 2.1008 2.1008 8.4605 8.4605 10.0438 10.0438 11.9312 11.9312 12.5539 12.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377 0.5302 ( 3396 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.1057 -11.1057 -10.6389 -10.6389 -0.4942 -0.4942 0.4870 0.4870 0.7784 0.7784 1.5645 1.5645 1.7819 1.7819 1.8465 1.8465 9.3447 9.3447 10.7337 10.7337 11.4419 11.4419 11.9450 11.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-1.2445 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8149 -10.8149 -10.5873 -10.5873 -0.6790 -0.6790 -0.1523 -0.1523 0.6570 0.6570 1.3400 1.3400 1.4291 1.4291 1.6572 1.6572 9.3844 9.3844 10.5430 10.5430 10.8706 10.8706 11.9690 11.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-0.9910 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0391 -38.0391 -10.6729 -10.6729 -10.5771 -10.5771 -0.8863 -0.8863 -0.4416 -0.4416 0.8351 0.8351 1.2400 1.2400 1.2486 1.2486 1.6274 1.6274 9.1681 9.1681 10.2825 10.2825 10.7924 10.7924 11.8774 11.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-0.7375 ( 3371 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8772 -10.8772 -10.5179 -10.5179 -0.5872 -0.5872 -0.2999 -0.2999 0.4379 0.4379 1.2809 1.2809 1.6969 1.6969 1.7779 1.7779 9.2584 9.2584 10.0670 10.0670 11.0933 11.0933 12.3663 12.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-0.4839 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.1548 -11.1548 -10.5793 -10.5793 -0.6158 -0.6158 0.4112 0.4112 0.7867 0.7867 1.4556 1.4556 1.9297 1.9297 2.0888 2.0888 9.1185 9.1185 10.2230 10.2230 11.3598 11.3598 12.5041 12.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-0.3456 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2084 -11.2084 -10.6251 -10.6251 -0.6491 -0.6491 0.7957 0.7957 0.9236 0.9236 1.5374 1.5374 1.8344 1.8344 2.1161 2.1161 9.0613 9.0613 10.7909 10.7909 11.1384 11.1384 12.1573 12.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-0.0921 ( 3415 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3484 -11.3484 -10.7133 -10.7133 -0.7853 -0.7853 1.3374 1.3374 1.6042 1.6042 1.7599 1.7599 2.0141 2.0141 2.1008 2.1008 8.4605 8.4605 10.0438 10.0438 11.9312 11.9312 12.5540 12.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636 0.1614 ( 3414 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3302 -11.3302 -10.7360 -10.7360 -0.7193 -0.7193 1.2976 1.2976 1.5665 1.5665 1.6752 1.6752 2.0403 2.0403 2.1605 2.1605 8.5372 8.5372 9.9882 9.9882 11.7840 11.7840 12.9050 12.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636 0.4150 ( 3394 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.1578 -11.1578 -10.6863 -10.6863 -0.5151 -0.5151 0.6760 0.6760 0.9853 0.9853 1.5940 1.5940 1.8438 1.8438 1.9488 1.9488 9.2285 9.2285 10.8089 10.8089 11.2721 11.2721 12.0686 12.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-1.3598 ( 3388 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8955 -10.8955 -10.6116 -10.6116 -0.5379 -0.5379 0.0469 0.0469 0.6425 0.6425 1.3366 1.3366 1.4959 1.4959 1.7106 1.7106 9.5926 9.5926 10.9466 10.9466 11.2352 11.2352 11.9724 11.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-1.1062 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6634 -10.6634 -10.5880 -10.5880 -0.8226 -0.8226 -0.3512 -0.3512 0.8114 0.8114 0.9492 0.9492 1.3805 1.3805 1.5591 1.5591 9.4155 9.4155 10.6802 10.6802 10.8296 10.8296 11.7307 11.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-0.8527 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0392 -38.0392 -10.7353 -10.7353 -10.5124 -10.5124 -0.7615 -0.7615 -0.3823 -0.3823 0.6240 0.6240 0.9560 0.9560 1.2851 1.2851 1.8082 1.8082 9.3807 9.3807 10.3724 10.3724 11.0056 11.0056 12.1150 12.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-0.5992 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9679 -10.9679 -10.5295 -10.5295 -0.4859 -0.4859 -0.0321 -0.0321 0.5073 0.5073 1.1579 1.1579 1.5229 1.5229 2.0414 2.0414 9.5319 9.5319 10.3342 10.3342 11.3880 11.3880 12.3744 12.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4894-0.4608 ( 3391 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9425 -10.9425 -10.5594 -10.5594 -0.4571 -0.4571 0.1341 0.1341 0.3928 0.3928 1.2884 1.2884 1.4155 1.4155 1.8663 1.8663 9.6745 9.6745 10.8639 10.8639 11.4318 11.4318 12.0906 12.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4894-0.2073 ( 3396 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.1057 -11.1057 -10.6389 -10.6389 -0.4942 -0.4942 0.4870 0.4870 0.7784 0.7784 1.5645 1.5645 1.7819 1.7819 1.8465 1.8465 9.3447 9.3447 10.7337 10.7337 11.4419 11.4419 11.9450 11.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4894 0.0462 ( 3394 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.1578 -11.1578 -10.6863 -10.6863 -0.5151 -0.5151 0.6760 0.6760 0.9853 0.9853 1.5940 1.5940 1.8438 1.8438 1.9488 1.9488 9.2285 9.2285 10.8089 10.8089 11.2721 11.2721 12.0686 12.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4894 0.2998 ( 3380 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0453 -38.0453 -38.0390 -38.0390 -11.0757 -11.0757 -10.6727 -10.6727 -0.4974 -0.4974 0.1760 0.1760 1.1296 1.1296 1.4009 1.4009 1.8791 1.8791 2.0259 2.0259 9.2162 9.2162 10.0891 10.0891 11.1115 11.1115 12.4962 12.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4894-1.4750 ( 3381 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.8930 -10.8930 -10.6129 -10.6129 -0.5990 -0.5990 -0.2035 -0.2035 0.9055 0.9055 1.2791 1.2791 1.6616 1.6616 1.8036 1.8036 9.3720 9.3720 10.2359 10.2359 10.9029 10.9029 12.4178 12.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4894-1.2214 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.6885 -10.6885 -10.5626 -10.5626 -0.7138 -0.7138 -0.3396 -0.3396 0.5037 0.5037 1.0050 1.0050 1.4346 1.4346 1.5983 1.5983 9.5052 9.5052 10.5291 10.5291 11.0494 11.0494 12.2911 12.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4894-0.9679 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6053 -10.6053 -10.5363 -10.5363 -0.6513 -0.6513 -0.2818 -0.2818 0.2546 0.2546 0.5883 0.5883 1.3015 1.3015 1.6573 1.6573 9.6292 9.6292 10.6138 10.6138 11.2247 11.2247 12.4274 12.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4894-0.7144 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7431 -10.7431 -10.5064 -10.5064 -0.5313 -0.5313 -0.0915 -0.0915 0.2053 0.2053 0.8490 0.8490 1.0846 1.0846 1.8197 1.8197 9.7770 9.7770 10.8920 10.8920 11.4353 11.4353 12.6525 12.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0915 0.3456 ( 3388 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6883 -10.6883 -10.5635 -10.5635 -0.7003 -0.7003 -0.2760 -0.2760 0.6076 0.6076 0.8966 0.8966 1.3704 1.3704 1.5222 1.5222 9.6127 9.6127 10.8646 10.8646 11.1885 11.1885 11.7684 11.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0915 0.5992 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8149 -10.8149 -10.5873 -10.5873 -0.6790 -0.6790 -0.1523 -0.1523 0.6570 0.6570 1.3400 1.3400 1.4291 1.4291 1.6572 1.6572 9.3844 9.3844 10.5430 10.5430 10.8706 10.8706 11.9690 11.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0915 0.8527 ( 3388 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8955 -10.8955 -10.6116 -10.6116 -0.5379 -0.5379 0.0469 0.0469 0.6425 0.6425 1.3366 1.3366 1.4959 1.4959 1.7106 1.7106 9.5926 9.5926 10.9466 10.9466 11.2352 11.2352 11.9724 11.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0915 1.1062 ( 3381 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.8930 -10.8930 -10.6129 -10.6129 -0.5990 -0.5990 -0.2035 -0.2035 0.9055 0.9055 1.2791 1.2791 1.6616 1.6616 1.8036 1.8036 9.3720 9.3720 10.2359 10.2359 10.9029 10.9029 12.4178 12.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0915-0.6685 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8142 -10.8142 -10.5842 -10.5842 -0.8901 -0.8901 -0.4826 -0.4826 1.1347 1.1347 1.2104 1.2104 1.7684 1.7684 1.8854 1.8854 8.8528 8.8528 9.7041 9.7041 10.2391 10.2391 12.6635 12.6635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0915-0.4150 ( 3395 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7035 -10.7035 -10.5432 -10.5432 -0.9944 -0.9944 -0.5330 -0.5330 0.8150 0.8150 1.2135 1.2135 1.5235 1.5235 1.7698 1.7698 8.9532 8.9532 10.0010 10.0010 10.3947 10.3947 12.1365 12.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0915-0.1614 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6139 -10.6139 -10.5268 -10.5268 -0.7360 -0.7360 -0.3017 -0.3017 0.1980 0.1980 0.7401 0.7401 1.3889 1.3889 1.6430 1.6430 9.4692 9.4692 10.5917 10.5917 10.9996 10.9996 12.3044 12.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0915 0.0921 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5853 -10.5853 -10.5578 -10.5578 -0.5129 -0.5129 -0.1541 -0.1541 0.1548 0.1548 0.4027 0.4027 1.4200 1.4200 1.4668 1.4668 9.8210 9.8210 10.9504 10.9505 11.4662 11.4662 12.4434 12.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8656 0.2304 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7170 -10.7170 -10.5332 -10.5332 -0.6708 -0.6708 -0.2840 -0.2840 0.5155 0.5155 0.9299 0.9299 1.2596 1.2596 1.6717 1.6717 9.5826 9.5826 10.7162 10.7162 11.2800 11.2800 11.9268 11.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8656 0.4839 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0391 -38.0391 -10.6729 -10.6729 -10.5771 -10.5771 -0.8863 -0.8863 -0.4416 -0.4416 0.8351 0.8351 1.2400 1.2400 1.2486 1.2486 1.6274 1.6274 9.1681 9.1681 10.2825 10.2825 10.7924 10.7924 11.8774 11.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8656 0.7375 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6634 -10.6634 -10.5880 -10.5880 -0.8226 -0.8226 -0.3512 -0.3512 0.8114 0.8114 0.9492 0.9492 1.3805 1.3805 1.5591 1.5591 9.4155 9.4155 10.6802 10.6802 10.8296 10.8296 11.7307 11.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8656 0.9910 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.6885 -10.6885 -10.5626 -10.5626 -0.7138 -0.7138 -0.3396 -0.3396 0.5037 0.5037 1.0050 1.0050 1.4346 1.4346 1.5983 1.5983 9.5052 9.5052 10.5291 10.5291 11.0494 11.0494 12.2911 12.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8656-0.7837 ( 3395 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7035 -10.7035 -10.5432 -10.5432 -0.9944 -0.9944 -0.5330 -0.5330 0.8150 0.8150 1.2135 1.2135 1.5235 1.5235 1.7698 1.7698 8.9532 8.9532 10.0010 10.0010 10.3947 10.3947 12.1365 12.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8656-0.5302 ( 3400 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7191 -10.7191 -10.5243 -10.5243 -1.1214 -1.1214 -0.6520 -0.6520 1.0642 1.0642 1.1400 1.1400 1.7442 1.7442 1.8286 1.8286 8.6462 8.6462 9.6188 9.6188 10.0782 10.0782 12.5400 12.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8656-0.2767 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7389 -10.7389 -10.5068 -10.5068 -0.8861 -0.8861 -0.4921 -0.4921 0.7546 0.7546 1.0049 1.0049 1.4305 1.4305 1.8715 1.8715 9.1375 9.1375 10.0593 10.0593 10.6533 10.6533 12.2717 12.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8656-0.0231 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7431 -10.7431 -10.5064 -10.5064 -0.5313 -0.5313 -0.0915 -0.0915 0.2053 0.2053 0.8490 0.8490 1.0846 1.0846 1.8197 1.8197 9.7770 9.7770 10.8920 10.8920 11.4353 11.4353 12.6526 12.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6398 0.1152 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0392 -38.0392 -10.9687 -10.9687 -10.5292 -10.5292 -0.4295 -0.4295 0.0846 0.0846 0.3583 0.3583 1.2083 1.2083 1.4297 1.4297 1.9961 1.9961 9.6398 9.6398 10.5883 10.5883 11.5056 11.5056 12.1983 12.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6398 0.3687 ( 3371 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8772 -10.8772 -10.5179 -10.5179 -0.5872 -0.5872 -0.2999 -0.2999 0.4379 0.4379 1.2809 1.2809 1.6969 1.6969 1.7779 1.7779 9.2584 9.2584 10.0670 10.0670 11.0933 11.0933 12.3663 12.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6398 0.6223 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0392 -38.0392 -10.7353 -10.7353 -10.5124 -10.5124 -0.7615 -0.7615 -0.3823 -0.3823 0.6240 0.6240 0.9560 0.9560 1.2851 1.2851 1.8082 1.8082 9.3807 9.3807 10.3724 10.3724 11.0056 11.0056 12.1150 12.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6398 0.8758 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6053 -10.6053 -10.5363 -10.5363 -0.6513 -0.6513 -0.2818 -0.2818 0.2546 0.2546 0.5883 0.5883 1.3015 1.3015 1.6573 1.6573 9.6292 9.6292 10.6138 10.6138 11.2247 11.2247 12.4274 12.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6398-0.8989 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6139 -10.6139 -10.5268 -10.5268 -0.7360 -0.7360 -0.3017 -0.3017 0.1980 0.1980 0.7401 0.7401 1.3889 1.3889 1.6430 1.6430 9.4692 9.4692 10.5917 10.5917 10.9996 10.9996 12.3044 12.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6398-0.6454 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7389 -10.7389 -10.5068 -10.5068 -0.8861 -0.8861 -0.4921 -0.4921 0.7546 0.7546 1.0049 1.0049 1.4305 1.4305 1.8715 1.8715 9.1375 9.1375 10.0593 10.0593 10.6533 10.6533 12.2717 12.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6398-0.3919 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8768 -10.8768 -10.5167 -10.5167 -0.7089 -0.7089 -0.4343 -0.4343 0.6701 0.6701 1.2134 1.2134 1.8015 1.8015 1.9201 1.9201 9.0562 9.0562 9.7391 9.7391 10.7625 10.7626 12.6452 12.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6398-0.1383 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9679 -10.9679 -10.5295 -10.5295 -0.4859 -0.4859 -0.0321 -0.0321 0.5073 0.5073 1.1579 1.1579 1.5229 1.5229 2.0414 2.0414 9.5319 9.5319 10.3342 10.3342 11.3880 11.3880 12.3744 12.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4139 0.0000 ( 3401 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2265 -11.2265 -10.6026 -10.6026 -0.6990 -0.6990 0.8141 0.8141 0.9352 0.9352 1.5165 1.5165 1.8193 1.8193 2.1825 2.1825 8.9981 8.9981 10.8041 10.8041 11.0642 11.0642 12.1977 12.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4139 0.2535 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.1548 -11.1548 -10.5793 -10.5793 -0.6158 -0.6158 0.4112 0.4112 0.7867 0.7867 1.4556 1.4556 1.9297 1.9297 2.0888 2.0888 9.1185 9.1185 10.2230 10.2230 11.3598 11.3598 12.5041 12.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4139 0.5071 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9679 -10.9679 -10.5295 -10.5295 -0.4859 -0.4859 -0.0321 -0.0321 0.5073 0.5073 1.1579 1.1579 1.5229 1.5229 2.0414 2.0414 9.5319 9.5319 10.3342 10.3342 11.3880 11.3880 12.3744 12.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4139 0.7606 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7431 -10.7431 -10.5064 -10.5064 -0.5313 -0.5313 -0.0915 -0.0915 0.2053 0.2053 0.8490 0.8490 1.0846 1.0846 1.8197 1.8197 9.7770 9.7770 10.8920 10.8920 11.4353 11.4353 12.6525 12.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4139-1.0141 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5853 -10.5853 -10.5578 -10.5578 -0.5129 -0.5129 -0.1541 -0.1541 0.1548 0.1548 0.4027 0.4027 1.4200 1.4200 1.4668 1.4668 9.8210 9.8210 10.9504 10.9504 11.4662 11.4662 12.4434 12.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4139-0.7606 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7431 -10.7431 -10.5064 -10.5064 -0.5313 -0.5313 -0.0915 -0.0915 0.2053 0.2053 0.8490 0.8490 1.0846 1.0846 1.8197 1.8197 9.7770 9.7770 10.8920 10.8920 11.4353 11.4353 12.6528 12.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4139-0.5071 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9679 -10.9679 -10.5295 -10.5295 -0.4859 -0.4859 -0.0321 -0.0321 0.5073 0.5073 1.1579 1.1579 1.5229 1.5229 2.0414 2.0414 9.5319 9.5319 10.3342 10.3342 11.3880 11.3880 12.3744 12.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4139-0.2535 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.1548 -11.1548 -10.5793 -10.5793 -0.6158 -0.6158 0.4112 0.4112 0.7867 0.7867 1.4556 1.4556 1.9297 1.9297 2.0888 2.0888 9.1185 9.1185 10.2230 10.2230 11.3598 11.3598 12.5041 12.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3762-0.2304 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0391 -38.0391 -11.1463 -11.1463 -10.5901 -10.5901 -0.5711 -0.5711 0.4489 0.4489 0.7701 0.7701 1.5201 1.5201 1.8514 1.8514 1.9759 1.9759 9.2317 9.2317 10.4728 10.4728 11.4290 11.4290 12.1885 12.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3762 0.0231 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2084 -11.2084 -10.6251 -10.6251 -0.6491 -0.6491 0.7957 0.7957 0.9236 0.9236 1.5374 1.5374 1.8344 1.8344 2.1161 2.1161 9.0613 9.0613 10.7909 10.7909 11.1384 11.1384 12.1573 12.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3762 0.2767 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0453 -38.0453 -38.0390 -38.0390 -11.1294 -11.1294 -10.6097 -10.6097 -0.5908 -0.5908 0.2999 0.2999 0.9221 0.9221 1.4112 1.4112 1.9765 1.9765 2.0880 2.0880 9.1024 9.1024 10.0770 10.0770 11.2586 11.2586 12.6280 12.6281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3762 0.5302 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.9405 -10.9405 -10.5602 -10.5602 -0.5546 -0.5546 -0.1446 -0.1446 0.7195 0.7195 1.1778 1.1778 1.6256 1.6256 1.9701 1.9701 9.4280 9.4280 10.2026 10.2026 11.1401 11.1401 12.4718 12.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3762-1.2445 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7199 -10.7199 -10.5303 -10.5303 -0.6296 -0.6296 -0.2355 -0.2355 0.3449 0.3449 0.9596 0.9596 1.2665 1.2665 1.7035 1.7035 9.6453 9.6453 10.8327 10.8327 11.0973 11.0973 12.4211 12.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3762-0.9910 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5933 -10.5933 -10.5494 -10.5494 -0.5567 -0.5567 -0.2096 -0.2096 0.2044 0.2044 0.4684 0.4684 1.3102 1.3102 1.5877 1.5877 9.7649 9.7649 10.8145 10.8145 11.4086 11.4086 12.4661 12.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3762-0.7375 ( 3404 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0394 -38.0394 -10.7514 -10.7514 -10.4977 -10.4977 -0.4848 -0.4848 0.0174 0.0174 0.1136 0.1136 0.7929 0.7929 0.9995 0.9995 1.8682 1.8682 9.8276 9.8276 10.8690 10.8690 11.6587 11.6587 12.7992 12.7997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3762-0.4839 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0392 -38.0392 -10.9687 -10.9687 -10.5292 -10.5292 -0.4295 -0.4295 0.0846 0.0846 0.3583 0.3583 1.2083 1.2083 1.4297 1.4297 1.9961 1.9961 9.6398 9.6398 10.5883 10.5883 11.5056 11.5056 12.1983 12.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-0.3456 ( 3403 PWs) bands (ev): -71.3889 -71.3889 -38.3305 -38.3305 -38.0449 -38.0449 -38.0390 -38.0390 -11.2084 -11.2084 -10.6251 -10.6251 -0.6491 -0.6491 0.7957 0.7957 0.9236 0.9236 1.5374 1.5374 1.8344 1.8344 2.1161 2.1161 9.0613 9.0613 10.7909 10.7909 11.1384 11.1384 12.1573 12.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-0.0921 ( 3415 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3484 -11.3484 -10.7133 -10.7133 -0.7853 -0.7853 1.3374 1.3374 1.6042 1.6042 1.7599 1.7599 2.0141 2.0141 2.1008 2.1008 8.4605 8.4605 10.0438 10.0438 11.9312 11.9312 12.5540 12.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504 0.1614 ( 3414 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3302 -11.3302 -10.7360 -10.7360 -0.7193 -0.7193 1.2976 1.2976 1.5665 1.5665 1.6752 1.6752 2.0403 2.0403 2.1605 2.1605 8.5372 8.5372 9.9882 9.9882 11.7840 11.7840 12.9053 12.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504 0.4150 ( 3394 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.1578 -11.1578 -10.6863 -10.6863 -0.5151 -0.5151 0.6760 0.6760 0.9853 0.9853 1.5940 1.5940 1.8438 1.8438 1.9488 1.9488 9.2285 9.2285 10.8089 10.8089 11.2721 11.2721 12.0686 12.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-1.3598 ( 3388 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8955 -10.8955 -10.6116 -10.6116 -0.5379 -0.5379 0.0469 0.0469 0.6425 0.6425 1.3366 1.3366 1.4959 1.4959 1.7106 1.7106 9.5926 9.5926 10.9466 10.9466 11.2352 11.2352 11.9724 11.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-1.1062 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6634 -10.6634 -10.5880 -10.5880 -0.8226 -0.8226 -0.3512 -0.3512 0.8114 0.8114 0.9492 0.9492 1.3805 1.3805 1.5591 1.5591 9.4155 9.4155 10.6802 10.6802 10.8296 10.8296 11.7307 11.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-0.8527 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0392 -38.0392 -10.7353 -10.7353 -10.5124 -10.5124 -0.7615 -0.7615 -0.3823 -0.3823 0.6240 0.6240 0.9560 0.9560 1.2851 1.2851 1.8082 1.8082 9.3807 9.3807 10.3724 10.3724 11.0056 11.0056 12.1150 12.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-0.5992 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9679 -10.9679 -10.5295 -10.5295 -0.4859 -0.4859 -0.0321 -0.0321 0.5073 0.5073 1.1579 1.1579 1.5229 1.5229 2.0414 2.0414 9.5319 9.5319 10.3342 10.3342 11.3880 11.3880 12.3744 12.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-0.4608 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0453 -38.0453 -38.0390 -38.0390 -11.1294 -11.1294 -10.6097 -10.6097 -0.5908 -0.5908 0.2999 0.2999 0.9221 0.9221 1.4112 1.4112 1.9765 1.9765 2.0880 2.0880 9.1024 9.1024 10.0770 10.0770 11.2586 11.2586 12.6280 12.6281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-0.2073 ( 3414 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.3302 -11.3302 -10.7360 -10.7360 -0.7193 -0.7193 1.2976 1.2976 1.5665 1.5665 1.6752 1.6752 2.0403 2.0403 2.1605 2.1605 8.5372 8.5372 9.9882 9.9882 11.7840 11.7840 12.9051 12.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755 0.0462 ( 3393 PWs) bands (ev): -71.3890 -71.3890 -38.3295 -38.3295 -38.0432 -38.0432 -38.0388 -38.0388 -11.3902 -11.3902 -10.8103 -10.8103 -0.7110 -0.7110 1.6847 1.6847 1.7892 1.7892 1.8742 1.8742 2.0998 2.0998 2.1811 2.1811 8.2333 8.2333 9.4949 9.4949 12.6637 12.6637 12.6766 12.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755 0.2998 ( 3393 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.2823 -11.2823 -10.7947 -10.7947 -0.5282 -0.5282 1.2582 1.2582 1.4244 1.4244 1.7919 1.7919 1.9538 1.9538 2.0177 2.0177 8.8156 8.8156 10.1049 10.1050 12.0810 12.0811 12.3699 12.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-1.4750 ( 3396 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.0432 -11.0432 -10.7106 -10.7106 -0.4253 -0.4253 0.4407 0.4407 0.8930 0.8930 1.5294 1.5294 1.6916 1.6916 1.8482 1.8482 9.4030 9.4030 10.8358 10.8358 11.2905 11.2905 11.9589 11.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-1.2214 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.7729 -10.7729 -10.6306 -10.6306 -0.8088 -0.8088 -0.2437 -0.2437 1.0182 1.0182 1.2740 1.2740 1.4054 1.4054 1.7362 1.7362 9.1669 9.1669 10.4080 10.4080 10.5317 10.5317 11.9847 11.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-0.9679 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7001 -10.7001 -10.5467 -10.5467 -1.0166 -1.0166 -0.5478 -0.5478 0.9494 0.9494 1.1659 1.1659 1.5322 1.5322 1.7256 1.7256 8.8925 8.8925 9.9585 9.9585 10.3893 10.3893 12.1584 12.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-0.7144 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8768 -10.8768 -10.5167 -10.5167 -0.7089 -0.7089 -0.4343 -0.4343 0.6701 0.6701 1.2134 1.2134 1.8015 1.8015 1.9201 1.9201 9.0562 9.0562 9.7391 9.7391 10.7625 10.7626 12.6451 12.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3013-0.5760 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.9405 -10.9405 -10.5602 -10.5602 -0.5546 -0.5546 -0.1446 -0.1446 0.7195 0.7195 1.1778 1.1778 1.6256 1.6256 1.9701 1.9701 9.4280 9.4280 10.2026 10.2026 11.1401 11.1401 12.4719 12.4719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3013-0.3225 ( 3394 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.1578 -11.1578 -10.6863 -10.6863 -0.5151 -0.5151 0.6760 0.6760 0.9853 0.9853 1.5940 1.5940 1.8438 1.8438 1.9488 1.9488 9.2285 9.2285 10.8089 10.8089 11.2721 11.2721 12.0686 12.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3013-0.0690 ( 3393 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.2823 -11.2823 -10.7947 -10.7947 -0.5282 -0.5282 1.2582 1.2582 1.4244 1.4244 1.7919 1.7919 1.9538 1.9538 2.0177 2.0177 8.8156 8.8156 10.1049 10.1049 12.0810 12.0810 12.3699 12.3700 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3013 0.1846 ( 3388 PWs) bands (ev): -71.3890 -71.3890 -38.3298 -38.3298 -38.0439 -38.0439 -38.0389 -38.0389 -11.2575 -11.2575 -10.8241 -10.8241 -0.4343 -0.4343 1.0466 1.0466 1.6229 1.6229 1.7056 1.7056 1.8402 1.8402 2.1263 2.1263 8.9202 8.9202 10.0322 10.0322 11.8897 11.8897 12.7240 12.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3013-1.5902 ( 3386 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0894 -11.0894 -10.7651 -10.7651 -0.3490 -0.3490 0.5142 0.5142 1.1275 1.1275 1.6092 1.6092 1.7416 1.7416 1.8643 1.8643 9.4245 9.4245 10.8954 10.8954 11.3641 11.3641 11.8283 11.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3013-1.3366 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8464 -10.8464 -10.6640 -10.6640 -0.5996 -0.5996 -0.0785 -0.0785 0.9350 0.9350 1.3329 1.3329 1.5427 1.5427 1.6459 1.6459 9.4602 9.4602 10.7913 10.7914 10.9052 10.9052 11.9977 11.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3013-1.0831 ( 3392 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6743 -10.6743 -10.5751 -10.5751 -0.9386 -0.9386 -0.4558 -0.4558 0.8605 0.8605 1.1206 1.1206 1.4112 1.4112 1.6838 1.6838 9.1340 9.1340 10.2894 10.2894 10.5356 10.5356 11.9366 11.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3013-0.8296 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7389 -10.7389 -10.5068 -10.5068 -0.8861 -0.8861 -0.4921 -0.4921 0.7546 0.7546 1.0049 1.0049 1.4305 1.4305 1.8715 1.8715 9.1375 9.1375 10.0593 10.0593 10.6533 10.6533 12.2717 12.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2796 0.2304 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7199 -10.7199 -10.5303 -10.5303 -0.6296 -0.6296 -0.2355 -0.2355 0.3449 0.3449 0.9596 0.9596 1.2665 1.2665 1.7035 1.7035 9.6453 9.6453 10.8327 10.8327 11.0973 11.0973 12.4211 12.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2796 0.4839 ( 3388 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8955 -10.8955 -10.6116 -10.6116 -0.5379 -0.5379 0.0469 0.0469 0.6425 0.6425 1.3366 1.3366 1.4959 1.4959 1.7106 1.7106 9.5926 9.5926 10.9466 10.9466 11.2352 11.2352 11.9724 11.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2796 0.7375 ( 3396 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.0432 -11.0432 -10.7106 -10.7106 -0.4253 -0.4253 0.4407 0.4407 0.8930 0.8930 1.5294 1.5294 1.6916 1.6916 1.8482 1.8482 9.4030 9.4030 10.8358 10.8358 11.2905 11.2905 11.9589 11.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2796 0.9910 ( 3386 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0894 -11.0894 -10.7651 -10.7651 -0.3490 -0.3490 0.5142 0.5142 1.1275 1.1275 1.6092 1.6092 1.7416 1.7416 1.8643 1.8643 9.4245 9.4245 10.8954 10.8954 11.3641 11.3641 11.8283 11.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2796-0.7837 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.0120 -11.0120 -10.7445 -10.7445 -0.3971 -0.3971 0.1388 0.1388 1.3264 1.3264 1.4329 1.4329 1.5895 1.5895 1.9882 1.9882 9.3539 9.3539 10.3211 10.3211 10.9890 10.9890 12.2679 12.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2796-0.5302 ( 3385 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8449 -10.8449 -10.6650 -10.6650 -0.6175 -0.6175 -0.1767 -0.1767 1.0242 1.0242 1.3830 1.3830 1.5163 1.5163 1.7122 1.7122 9.3778 9.3778 10.4553 10.4553 10.8048 10.8048 12.2122 12.2124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2796-0.2767 ( 3384 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0393 -38.0393 -10.6692 -10.6692 -10.5823 -10.5823 -0.7457 -0.7457 -0.3770 -0.3770 0.5954 0.5954 0.9798 0.9798 1.5238 1.5238 1.5459 1.5459 9.4463 9.4463 10.3918 10.3918 11.0460 11.0461 12.2494 12.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2796-0.0231 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6139 -10.6139 -10.5268 -10.5268 -0.7360 -0.7360 -0.3017 -0.3017 0.1980 0.1980 0.7401 0.7401 1.3889 1.3889 1.6430 1.6430 9.4692 9.4692 10.5917 10.5917 10.9996 10.9996 12.3044 12.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0537 0.1152 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5933 -10.5933 -10.5494 -10.5494 -0.5567 -0.5567 -0.2096 -0.2096 0.2044 0.2044 0.4684 0.4684 1.3102 1.3102 1.5877 1.5877 9.7649 9.7649 10.8145 10.8145 11.4086 11.4086 12.4661 12.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0537 0.3687 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6634 -10.6634 -10.5880 -10.5880 -0.8226 -0.8226 -0.3512 -0.3512 0.8114 0.8114 0.9492 0.9492 1.3805 1.3805 1.5591 1.5591 9.4155 9.4155 10.6802 10.6802 10.8296 10.8296 11.7307 11.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0537 0.6223 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.7729 -10.7729 -10.6306 -10.6306 -0.8088 -0.8088 -0.2437 -0.2437 1.0182 1.0182 1.2740 1.2740 1.4054 1.4054 1.7362 1.7362 9.1669 9.1669 10.4080 10.4080 10.5317 10.5317 11.9847 11.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0537 0.8758 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8464 -10.8464 -10.6640 -10.6640 -0.5996 -0.5996 -0.0785 -0.0785 0.9350 0.9350 1.3329 1.3329 1.5427 1.5427 1.6459 1.6459 9.4602 9.4602 10.7913 10.7914 10.9052 10.9052 11.9977 11.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0537-0.8989 ( 3385 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8449 -10.8449 -10.6650 -10.6650 -0.6175 -0.6175 -0.1767 -0.1767 1.0242 1.0242 1.3830 1.3830 1.5163 1.5163 1.7122 1.7122 9.3778 9.3778 10.4553 10.4553 10.8048 10.8048 12.2123 12.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0537-0.6454 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.7729 -10.7729 -10.6291 -10.6291 -0.8857 -0.8857 -0.3801 -0.3801 1.1918 1.1918 1.2758 1.2758 1.5119 1.5119 1.8225 1.8225 8.9458 8.9458 10.0528 10.0528 10.2675 10.2675 12.3113 12.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0537-0.3919 ( 3392 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6743 -10.6743 -10.5751 -10.5751 -0.9386 -0.9386 -0.4558 -0.4558 0.8605 0.8605 1.1206 1.1206 1.4112 1.4112 1.6838 1.6838 9.1340 9.1340 10.2894 10.2894 10.5356 10.5356 11.9366 11.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0537-0.1383 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6053 -10.6053 -10.5363 -10.5363 -0.6513 -0.6513 -0.2818 -0.2818 0.2546 0.2546 0.5883 0.5883 1.3015 1.3015 1.6573 1.6573 9.6292 9.6292 10.6138 10.6138 11.2247 11.2247 12.4274 12.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8279 0.0000 ( 3404 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0394 -38.0394 -10.7514 -10.7514 -10.4977 -10.4977 -0.4848 -0.4848 0.0174 0.0174 0.1136 0.1136 0.7929 0.7929 0.9995 0.9995 1.8682 1.8682 9.8276 9.8276 10.8690 10.8690 11.6587 11.6587 12.7991 12.7994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8279 0.2535 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0392 -38.0392 -10.7353 -10.7353 -10.5124 -10.5124 -0.7615 -0.7615 -0.3823 -0.3823 0.6240 0.6240 0.9560 0.9560 1.2851 1.2851 1.8082 1.8082 9.3807 9.3807 10.3724 10.3724 11.0056 11.0056 12.1150 12.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8279 0.5071 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7001 -10.7001 -10.5467 -10.5467 -1.0166 -1.0166 -0.5478 -0.5478 0.9494 0.9494 1.1659 1.1659 1.5322 1.5322 1.7256 1.7256 8.8925 8.8925 9.9585 9.9585 10.3893 10.3893 12.1584 12.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8279 0.7606 ( 3392 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6743 -10.6743 -10.5751 -10.5751 -0.9386 -0.9386 -0.4558 -0.4558 0.8605 0.8605 1.1206 1.1206 1.4112 1.4112 1.6838 1.6838 9.1340 9.1340 10.2894 10.2894 10.5356 10.5356 11.9366 11.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8279-1.0141 ( 3384 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0393 -38.0393 -10.6692 -10.6692 -10.5823 -10.5823 -0.7457 -0.7457 -0.3770 -0.3770 0.5954 0.5954 0.9798 0.9798 1.5238 1.5238 1.5459 1.5459 9.4463 9.4463 10.3918 10.3918 11.0460 11.0460 12.2494 12.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8279-0.7606 ( 3392 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6743 -10.6743 -10.5751 -10.5751 -0.9386 -0.9386 -0.4558 -0.4558 0.8605 0.8605 1.1206 1.1206 1.4112 1.4112 1.6838 1.6838 9.1340 9.1340 10.2894 10.2894 10.5356 10.5356 11.9366 11.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8279-0.5071 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7001 -10.7001 -10.5467 -10.5467 -1.0166 -1.0166 -0.5478 -0.5478 0.9494 0.9494 1.1659 1.1659 1.5322 1.5322 1.7256 1.7256 8.8925 8.8925 9.9585 9.9585 10.3893 10.3893 12.1584 12.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8279-0.2535 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0392 -38.0392 -10.7353 -10.7353 -10.5124 -10.5124 -0.7615 -0.7615 -0.3823 -0.3823 0.6240 0.6240 0.9560 0.9560 1.2851 1.2851 1.8082 1.8082 9.3807 9.3807 10.3724 10.3724 11.0056 11.0056 12.1150 12.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6020-0.1152 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0392 -38.0392 -10.9687 -10.9687 -10.5292 -10.5292 -0.4295 -0.4295 0.0846 0.0846 0.3583 0.3583 1.2083 1.2083 1.4297 1.4297 1.9961 1.9961 9.6398 9.6398 10.5883 10.5883 11.5056 11.5056 12.1983 12.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6020 0.1383 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9679 -10.9679 -10.5295 -10.5295 -0.4859 -0.4859 -0.0321 -0.0321 0.5073 0.5073 1.1579 1.1579 1.5229 1.5229 2.0414 2.0414 9.5319 9.5319 10.3342 10.3342 11.3880 11.3880 12.3744 12.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6020 0.3919 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8768 -10.8768 -10.5167 -10.5167 -0.7089 -0.7089 -0.4343 -0.4343 0.6701 0.6701 1.2134 1.2134 1.8015 1.8015 1.9201 1.9201 9.0562 9.0562 9.7391 9.7391 10.7625 10.7626 12.6451 12.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6020 0.6454 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7389 -10.7389 -10.5068 -10.5068 -0.8861 -0.8861 -0.4921 -0.4921 0.7546 0.7546 1.0049 1.0049 1.4305 1.4305 1.8715 1.8715 9.1375 9.1375 10.0593 10.0593 10.6533 10.6533 12.2717 12.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6020-1.1293 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6139 -10.6139 -10.5268 -10.5268 -0.7360 -0.7360 -0.3017 -0.3017 0.1980 0.1980 0.7401 0.7401 1.3889 1.3889 1.6430 1.6430 9.4692 9.4692 10.5917 10.5917 10.9996 10.9996 12.3044 12.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6020-0.8758 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6053 -10.6053 -10.5363 -10.5363 -0.6513 -0.6513 -0.2818 -0.2818 0.2546 0.2546 0.5883 0.5883 1.3015 1.3015 1.6573 1.6573 9.6292 9.6292 10.6138 10.6138 11.2247 11.2247 12.4274 12.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6020-0.6223 ( 3380 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0392 -38.0392 -10.7353 -10.7353 -10.5124 -10.5124 -0.7615 -0.7615 -0.3823 -0.3823 0.6240 0.6240 0.9560 0.9560 1.2851 1.2851 1.8082 1.8082 9.3807 9.3807 10.3724 10.3724 11.0056 11.0056 12.1150 12.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6020-0.3687 ( 3371 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8772 -10.8772 -10.5179 -10.5179 -0.5872 -0.5872 -0.2999 -0.2999 0.4379 0.4379 1.2809 1.2809 1.6969 1.6969 1.7779 1.7779 9.2584 9.2584 10.0670 10.0670 11.0933 11.0933 12.3663 12.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5643-0.3456 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8550 -10.8550 -10.5437 -10.5437 -0.5669 -0.5669 -0.1754 -0.1754 0.4134 0.4134 1.3491 1.3491 1.5347 1.5347 1.6658 1.6658 9.4154 9.4154 10.3845 10.3845 11.1464 11.1464 12.1390 12.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5643-0.0921 ( 3391 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9425 -10.9425 -10.5594 -10.5594 -0.4571 -0.4571 0.1341 0.1341 0.3928 0.3928 1.2884 1.2884 1.4155 1.4155 1.8663 1.8663 9.6745 9.6745 10.8639 10.8639 11.4318 11.4318 12.0906 12.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5643 0.1614 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.9405 -10.9405 -10.5602 -10.5602 -0.5546 -0.5546 -0.1446 -0.1446 0.7195 0.7195 1.1778 1.1778 1.6256 1.6256 1.9701 1.9701 9.4280 9.4280 10.2026 10.2026 11.1401 11.1401 12.4719 12.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5643 0.4150 ( 3381 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8540 -10.8540 -10.5409 -10.5409 -0.8251 -0.8251 -0.5045 -0.5045 0.9455 0.9455 1.1785 1.1785 1.8471 1.8471 1.9544 1.9544 8.9031 8.9031 9.5870 9.5870 10.4219 10.4219 12.7474 12.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5643-1.3598 ( 3393 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7274 -10.7274 -10.5178 -10.5178 -0.9744 -0.9744 -0.5484 -0.5484 0.7822 0.7822 1.1494 1.1494 1.5424 1.5424 1.8433 1.8433 8.9632 8.9632 9.9196 9.9196 10.4317 10.4317 12.2513 12.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5643-1.1062 ( 3378 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6169 -10.6169 -10.5233 -10.5233 -0.7688 -0.7688 -0.2969 -0.2969 0.1515 0.1515 0.8192 0.8192 1.4397 1.4397 1.6137 1.6137 9.3930 9.3930 10.7392 10.7392 10.7873 10.7874 12.2301 12.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5643-0.8527 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5933 -10.5933 -10.5494 -10.5494 -0.5567 -0.5567 -0.2096 -0.2096 0.2044 0.2044 0.4684 0.4684 1.3102 1.3102 1.5877 1.5877 9.7649 9.7649 10.8145 10.8145 11.4086 11.4086 12.4661 12.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5643-0.5992 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7170 -10.7170 -10.5332 -10.5332 -0.6708 -0.6708 -0.2840 -0.2840 0.5155 0.5155 0.9299 0.9299 1.2596 1.2596 1.6717 1.6717 9.5826 9.5826 10.7162 10.7162 11.2800 11.2800 11.9268 11.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3385-0.4608 ( 3391 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.9425 -10.9425 -10.5594 -10.5594 -0.4571 -0.4571 0.1341 0.1341 0.3928 0.3928 1.2884 1.2884 1.4155 1.4155 1.8663 1.8663 9.6745 9.6745 10.8639 10.8639 11.4318 11.4318 12.0907 12.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3385-0.2073 ( 3396 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.1057 -11.1057 -10.6389 -10.6389 -0.4942 -0.4942 0.4870 0.4870 0.7784 0.7784 1.5645 1.5645 1.7819 1.7819 1.8465 1.8465 9.3447 9.3447 10.7337 10.7337 11.4419 11.4419 11.9450 11.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3385 0.0462 ( 3394 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.1578 -11.1578 -10.6863 -10.6863 -0.5151 -0.5151 0.6760 0.6760 0.9853 0.9853 1.5940 1.5940 1.8438 1.8438 1.9488 1.9488 9.2285 9.2285 10.8089 10.8089 11.2721 11.2721 12.0686 12.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3385 0.2998 ( 3380 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0453 -38.0453 -38.0390 -38.0390 -11.0757 -11.0757 -10.6727 -10.6727 -0.4974 -0.4974 0.1760 0.1760 1.1296 1.1296 1.4009 1.4009 1.8791 1.8791 2.0259 2.0259 9.2162 9.2162 10.0891 10.0891 11.1115 11.1115 12.4962 12.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3385-1.4750 ( 3381 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.8930 -10.8930 -10.6129 -10.6129 -0.5990 -0.5990 -0.2035 -0.2035 0.9055 0.9055 1.2791 1.2791 1.6616 1.6616 1.8036 1.8036 9.3720 9.3720 10.2359 10.2359 10.9029 10.9029 12.4178 12.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3385-1.2214 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.6885 -10.6885 -10.5626 -10.5626 -0.7138 -0.7138 -0.3396 -0.3396 0.5037 0.5037 1.0050 1.0050 1.4346 1.4346 1.5983 1.5983 9.5052 9.5052 10.5291 10.5291 11.0494 11.0494 12.2911 12.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3385-0.9679 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6053 -10.6053 -10.5363 -10.5363 -0.6513 -0.6513 -0.2818 -0.2818 0.2546 0.2546 0.5883 0.5883 1.3015 1.3015 1.6573 1.6573 9.6292 9.6292 10.6138 10.6138 11.2247 11.2247 12.4274 12.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3385-0.7144 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7431 -10.7431 -10.5064 -10.5064 -0.5313 -0.5313 -0.0915 -0.0915 0.2053 0.2053 0.8490 0.8490 1.0846 1.0846 1.8197 1.8197 9.7770 9.7770 10.8920 10.8920 11.4353 11.4353 12.6527 12.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1126-0.5760 ( 3377 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.9405 -10.9405 -10.5602 -10.5602 -0.5546 -0.5546 -0.1446 -0.1446 0.7195 0.7195 1.1778 1.1778 1.6256 1.6256 1.9701 1.9701 9.4280 9.4280 10.2026 10.2026 11.1401 11.1401 12.4720 12.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1126-0.3225 ( 3394 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.1578 -11.1578 -10.6863 -10.6863 -0.5151 -0.5151 0.6760 0.6760 0.9853 0.9853 1.5940 1.5940 1.8438 1.8438 1.9488 1.9488 9.2285 9.2285 10.8089 10.8089 11.2721 11.2721 12.0686 12.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1126-0.0690 ( 3393 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.2823 -11.2823 -10.7947 -10.7947 -0.5282 -0.5282 1.2582 1.2582 1.4244 1.4244 1.7919 1.7919 1.9538 1.9538 2.0177 2.0177 8.8156 8.8156 10.1049 10.1049 12.0810 12.0811 12.3699 12.3700 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1126 0.1846 ( 3388 PWs) bands (ev): -71.3890 -71.3890 -38.3298 -38.3298 -38.0439 -38.0439 -38.0389 -38.0389 -11.2575 -11.2575 -10.8241 -10.8241 -0.4343 -0.4343 1.0466 1.0466 1.6229 1.6229 1.7056 1.7056 1.8402 1.8402 2.1263 2.1263 8.9202 8.9202 10.0322 10.0322 11.8897 11.8897 12.7240 12.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1126-1.5902 ( 3386 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0894 -11.0894 -10.7651 -10.7651 -0.3490 -0.3490 0.5142 0.5142 1.1275 1.1275 1.6092 1.6092 1.7416 1.7416 1.8643 1.8643 9.4245 9.4245 10.8954 10.8954 11.3641 11.3641 11.8283 11.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1126-1.3366 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8464 -10.8464 -10.6640 -10.6640 -0.5996 -0.5996 -0.0785 -0.0785 0.9350 0.9350 1.3329 1.3329 1.5427 1.5427 1.6459 1.6459 9.4602 9.4602 10.7913 10.7914 10.9052 10.9052 11.9977 11.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1126-1.0831 ( 3392 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6743 -10.6743 -10.5751 -10.5751 -0.9386 -0.9386 -0.4558 -0.4558 0.8605 0.8605 1.1206 1.1206 1.4112 1.4112 1.6838 1.6838 9.1340 9.1340 10.2894 10.2894 10.5356 10.5356 11.9366 11.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1126-0.8296 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7389 -10.7389 -10.5068 -10.5068 -0.8861 -0.8861 -0.4921 -0.4921 0.7546 0.7546 1.0049 1.0049 1.4305 1.4305 1.8715 1.8715 9.1375 9.1375 10.0593 10.0593 10.6533 10.6533 12.2717 12.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-0.6912 ( 3381 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8540 -10.8540 -10.5409 -10.5409 -0.8251 -0.8251 -0.5045 -0.5045 0.9455 0.9455 1.1785 1.1785 1.8471 1.8471 1.9544 1.9544 8.9031 8.9031 9.5870 9.5870 10.4219 10.4219 12.7473 12.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-0.4377 ( 3380 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0453 -38.0453 -38.0390 -38.0390 -11.0757 -11.0757 -10.6727 -10.6727 -0.4974 -0.4974 0.1760 0.1760 1.1296 1.1296 1.4009 1.4009 1.8791 1.8791 2.0259 2.0259 9.2162 9.2162 10.0891 10.0891 11.1115 11.1115 12.4962 12.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-0.1842 ( 3388 PWs) bands (ev): -71.3890 -71.3890 -38.3298 -38.3298 -38.0439 -38.0439 -38.0389 -38.0389 -11.2575 -11.2575 -10.8241 -10.8241 -0.4343 -0.4343 1.0466 1.0466 1.6229 1.6229 1.7056 1.7056 1.8402 1.8402 2.1263 2.1263 8.9202 8.9202 10.0322 10.0322 11.8897 11.8897 12.7240 12.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132 0.0694 ( 3396 PWs) bands (ev): -71.3890 -71.3890 -38.3295 -38.3295 -38.0433 -38.0433 -38.0388 -38.0388 -11.3103 -11.3103 -10.9065 -10.9065 -0.3562 -0.3562 1.1904 1.1904 1.8310 1.8310 1.9162 1.9162 2.0474 2.0474 2.1331 2.1331 8.6716 8.6716 9.5277 9.5277 12.6408 12.6408 12.7945 12.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-1.7054 ( 3393 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.2082 -11.2082 -10.8810 -10.8810 -0.2365 -0.2365 0.9169 0.9169 1.4833 1.4833 1.7627 1.7627 1.8938 1.8938 2.0193 2.0193 9.1335 9.1335 10.1277 10.1277 12.0903 12.0903 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-1.4518 ( 3390 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -10.9914 -10.9914 -10.7674 -10.7674 -0.3804 -0.3804 0.2602 0.2602 1.1950 1.1950 1.4574 1.4574 1.5691 1.5691 1.9226 1.9226 9.4103 9.4103 10.6801 10.6801 11.0405 11.0405 12.0619 12.0619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-1.1983 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.7729 -10.7729 -10.6291 -10.6291 -0.8857 -0.8857 -0.3801 -0.3801 1.1918 1.1918 1.2758 1.2758 1.5119 1.5119 1.8225 1.8225 8.9458 8.9458 10.0528 10.0528 10.2675 10.2675 12.3113 12.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-0.9448 ( 3400 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7191 -10.7191 -10.5243 -10.5243 -1.1214 -1.1214 -0.6520 -0.6520 1.0642 1.0642 1.1400 1.1400 1.7442 1.7442 1.8286 1.8286 8.6462 8.6462 9.6188 9.6188 10.0782 10.0782 12.5400 12.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4677 0.1152 ( 3393 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7274 -10.7274 -10.5178 -10.5178 -0.9744 -0.9744 -0.5484 -0.5484 0.7822 0.7822 1.1494 1.1494 1.5424 1.5424 1.8433 1.8433 8.9632 8.9632 9.9196 9.9196 10.4317 10.4317 12.2513 12.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4677 0.3687 ( 3381 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.8930 -10.8930 -10.6129 -10.6129 -0.5990 -0.5990 -0.2035 -0.2035 0.9055 0.9055 1.2791 1.2791 1.6616 1.6616 1.8036 1.8036 9.3720 9.3720 10.2359 10.2359 10.9029 10.9029 12.4178 12.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4677 0.6223 ( 3386 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0894 -11.0894 -10.7651 -10.7651 -0.3490 -0.3490 0.5142 0.5142 1.1275 1.1275 1.6092 1.6092 1.7416 1.7416 1.8643 1.8643 9.4245 9.4245 10.8954 10.8954 11.3641 11.3641 11.8283 11.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4677 0.8758 ( 3393 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.2082 -11.2082 -10.8810 -10.8810 -0.2365 -0.2365 0.9169 0.9169 1.4833 1.4833 1.7627 1.7627 1.8938 1.8938 2.0193 2.0193 9.1335 9.1335 10.1277 10.1277 12.0903 12.0903 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4677-0.8989 ( 3404 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.1926 -11.1926 -10.8984 -10.8984 -0.1721 -0.1721 0.8076 0.8076 1.6078 1.6078 1.7088 1.7088 1.8078 1.8078 2.0750 2.0750 9.1918 9.1918 10.0873 10.0873 12.0327 12.0327 12.3456 12.3456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4677-0.6454 ( 3388 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0486 -11.0486 -10.8102 -10.8102 -0.2611 -0.2611 0.4295 0.4295 1.2642 1.2642 1.4668 1.4668 1.7654 1.7654 1.8326 1.8326 9.5180 9.5180 10.9749 10.9749 11.4729 11.4730 11.5208 11.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4677-0.3919 ( 3385 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8449 -10.8449 -10.6650 -10.6650 -0.6175 -0.6175 -0.1767 -0.1767 1.0242 1.0242 1.3830 1.3830 1.5163 1.5163 1.7122 1.7122 9.3778 9.3778 10.4553 10.4553 10.8048 10.8048 12.2123 12.2124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4677-0.1383 ( 3395 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7035 -10.7035 -10.5432 -10.5432 -0.9944 -0.9944 -0.5330 -0.5330 0.8150 0.8150 1.2135 1.2135 1.5235 1.5235 1.7698 1.7698 8.9532 8.9532 10.0010 10.0010 10.3947 10.3947 12.1365 12.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2418 0.0000 ( 3378 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6169 -10.6169 -10.5233 -10.5233 -0.7688 -0.7688 -0.2969 -0.2969 0.1515 0.1515 0.8192 0.8192 1.4397 1.4397 1.6137 1.6137 9.3930 9.3930 10.7392 10.7392 10.7873 10.7874 12.2301 12.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2418 0.2535 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.6885 -10.6885 -10.5626 -10.5626 -0.7138 -0.7138 -0.3396 -0.3396 0.5037 0.5037 1.0050 1.0050 1.4346 1.4346 1.5983 1.5983 9.5052 9.5052 10.5291 10.5291 11.0494 11.0494 12.2911 12.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2418 0.5071 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8464 -10.8464 -10.6640 -10.6640 -0.5996 -0.5996 -0.0785 -0.0785 0.9350 0.9350 1.3329 1.3329 1.5427 1.5427 1.6459 1.6459 9.4602 9.4602 10.7913 10.7914 10.9052 10.9052 11.9977 11.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2418 0.7606 ( 3390 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -10.9914 -10.9914 -10.7674 -10.7674 -0.3804 -0.3804 0.2602 0.2602 1.1950 1.1950 1.4574 1.4574 1.5691 1.5691 1.9226 1.9226 9.4103 9.4103 10.6801 10.6801 11.0405 11.0405 12.0619 12.0619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2418-1.0141 ( 3388 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0486 -11.0486 -10.8102 -10.8102 -0.2611 -0.2611 0.4295 0.4295 1.2642 1.2642 1.4668 1.4668 1.7654 1.7654 1.8326 1.8326 9.5180 9.5180 10.9749 10.9749 11.4729 11.4729 11.5208 11.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2418-0.7606 ( 3390 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -10.9914 -10.9914 -10.7674 -10.7674 -0.3804 -0.3804 0.2602 0.2602 1.1950 1.1950 1.4574 1.4574 1.5691 1.5691 1.9226 1.9226 9.4103 9.4103 10.6801 10.6801 11.0405 11.0405 12.0619 12.0619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2418-0.5071 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8464 -10.8464 -10.6640 -10.6640 -0.5996 -0.5996 -0.0785 -0.0785 0.9350 0.9350 1.3329 1.3329 1.5427 1.5427 1.6459 1.6459 9.4602 9.4602 10.7913 10.7914 10.9052 10.9052 11.9977 11.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2418-0.2535 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.6885 -10.6885 -10.5626 -10.5626 -0.7138 -0.7138 -0.3396 -0.3396 0.5037 0.5037 1.0050 1.0050 1.4346 1.4346 1.5983 1.5983 9.5052 9.5052 10.5291 10.5291 11.0494 11.0494 12.2911 12.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0160-0.1152 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5933 -10.5933 -10.5494 -10.5494 -0.5567 -0.5567 -0.2096 -0.2096 0.2044 0.2044 0.4684 0.4684 1.3102 1.3102 1.5877 1.5877 9.7649 9.7649 10.8145 10.8145 11.4086 11.4086 12.4661 12.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0160 0.1383 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6053 -10.6053 -10.5363 -10.5363 -0.6513 -0.6513 -0.2818 -0.2818 0.2546 0.2546 0.5883 0.5883 1.3015 1.3015 1.6573 1.6573 9.6292 9.6292 10.6138 10.6138 11.2247 11.2247 12.4274 12.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0160 0.3919 ( 3392 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6743 -10.6743 -10.5751 -10.5751 -0.9386 -0.9386 -0.4558 -0.4558 0.8605 0.8605 1.1206 1.1206 1.4112 1.4112 1.6838 1.6838 9.1340 9.1340 10.2894 10.2894 10.5356 10.5356 11.9366 11.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0160 0.6454 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.7729 -10.7729 -10.6291 -10.6291 -0.8857 -0.8857 -0.3801 -0.3801 1.1918 1.1918 1.2758 1.2758 1.5119 1.5119 1.8225 1.8225 8.9458 8.9458 10.0528 10.0528 10.2675 10.2675 12.3113 12.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0160-1.1293 ( 3385 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8449 -10.8449 -10.6650 -10.6650 -0.6175 -0.6175 -0.1767 -0.1767 1.0242 1.0242 1.3830 1.3830 1.5163 1.5163 1.7122 1.7122 9.3778 9.3778 10.4553 10.4553 10.8048 10.8048 12.2122 12.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0160-0.8758 ( 3392 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8464 -10.8464 -10.6640 -10.6640 -0.5996 -0.5996 -0.0785 -0.0785 0.9350 0.9350 1.3329 1.3329 1.5427 1.5427 1.6459 1.6459 9.4602 9.4602 10.7913 10.7914 10.9052 10.9052 11.9977 11.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0160-0.6223 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.7729 -10.7729 -10.6306 -10.6306 -0.8088 -0.8088 -0.2437 -0.2437 1.0182 1.0182 1.2740 1.2740 1.4054 1.4054 1.7362 1.7362 9.1669 9.1669 10.4080 10.4080 10.5317 10.5317 11.9847 11.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0160-0.3687 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6634 -10.6634 -10.5880 -10.5880 -0.8226 -0.8226 -0.3512 -0.3512 0.8114 0.8114 0.9492 0.9492 1.3805 1.3805 1.5591 1.5591 9.4155 9.4155 10.6802 10.6802 10.8296 10.8296 11.7307 11.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7901-0.2304 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7170 -10.7170 -10.5332 -10.5332 -0.6708 -0.6708 -0.2840 -0.2840 0.5155 0.5155 0.9299 0.9299 1.2596 1.2596 1.6717 1.6717 9.5826 9.5826 10.7162 10.7162 11.2800 11.2800 11.9268 11.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7901 0.0231 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7431 -10.7431 -10.5064 -10.5064 -0.5313 -0.5313 -0.0915 -0.0915 0.2053 0.2053 0.8490 0.8490 1.0846 1.0846 1.8197 1.8197 9.7770 9.7770 10.8920 10.8920 11.4353 11.4353 12.6525 12.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7901 0.2767 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7389 -10.7389 -10.5068 -10.5068 -0.8861 -0.8861 -0.4921 -0.4921 0.7546 0.7546 1.0049 1.0049 1.4305 1.4305 1.8715 1.8715 9.1375 9.1375 10.0593 10.0593 10.6533 10.6533 12.2717 12.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7901 0.5302 ( 3400 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7191 -10.7191 -10.5243 -10.5243 -1.1214 -1.1214 -0.6520 -0.6520 1.0642 1.0642 1.1400 1.1400 1.7442 1.7442 1.8286 1.8286 8.6462 8.6462 9.6188 9.6188 10.0782 10.0782 12.5400 12.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7901-1.2445 ( 3395 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7035 -10.7035 -10.5432 -10.5432 -0.9944 -0.9944 -0.5330 -0.5330 0.8150 0.8150 1.2135 1.2135 1.5235 1.5235 1.7698 1.7698 8.9532 8.9532 10.0010 10.0010 10.3947 10.3947 12.1365 12.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7901-0.9910 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.6885 -10.6885 -10.5626 -10.5626 -0.7138 -0.7138 -0.3396 -0.3396 0.5037 0.5037 1.0050 1.0050 1.4346 1.4346 1.5983 1.5983 9.5052 9.5052 10.5291 10.5291 11.0494 11.0494 12.2911 12.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7901-0.7375 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6634 -10.6634 -10.5880 -10.5880 -0.8226 -0.8226 -0.3512 -0.3512 0.8114 0.8114 0.9492 0.9492 1.3805 1.3805 1.5591 1.5591 9.4155 9.4155 10.6802 10.6802 10.8296 10.8296 11.7307 11.7307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7901-0.4839 ( 3387 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0391 -38.0391 -10.6729 -10.6729 -10.5771 -10.5771 -0.8863 -0.8863 -0.4416 -0.4416 0.8351 0.8351 1.2400 1.2400 1.2486 1.2486 1.6274 1.6274 9.1681 9.1681 10.2825 10.2825 10.7924 10.7924 11.8774 11.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7524 0.4608 ( 3384 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0391 -38.0391 -10.6542 -10.6542 -10.5972 -10.5972 -0.8192 -0.8192 -0.4028 -0.4028 0.8233 0.8233 1.0871 1.0871 1.2867 1.2867 1.5738 1.5738 9.3010 9.3010 10.3814 10.3814 11.0042 11.0042 11.8255 11.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7524 0.7144 ( 3388 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6883 -10.6883 -10.5635 -10.5635 -0.7003 -0.7003 -0.2760 -0.2760 0.6076 0.6076 0.8966 0.8966 1.3704 1.3704 1.5222 1.5222 9.6127 9.6127 10.8646 10.8646 11.1885 11.1885 11.7684 11.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7524 0.9679 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7199 -10.7199 -10.5303 -10.5303 -0.6296 -0.6296 -0.2355 -0.2355 0.3449 0.3449 0.9596 0.9596 1.2665 1.2665 1.7035 1.7035 9.6453 9.6453 10.8327 10.8327 11.0973 11.0973 12.4211 12.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7524 1.2214 ( 3393 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7274 -10.7274 -10.5178 -10.5178 -0.9744 -0.9744 -0.5484 -0.5484 0.7822 0.7822 1.1494 1.1494 1.5424 1.5424 1.8433 1.8433 8.9632 8.9632 9.9196 9.9196 10.4317 10.4317 12.2513 12.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7524-0.5533 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7258 -10.7258 -10.5163 -10.5163 -1.1599 -1.1599 -0.6931 -0.6931 1.0662 1.0662 1.1808 1.1808 1.7948 1.7948 1.8988 1.8988 8.5480 8.5480 9.4810 9.4810 9.9681 9.9681 12.5929 12.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782 0.3456 ( 3388 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.6883 -10.6883 -10.5635 -10.5635 -0.7003 -0.7003 -0.2760 -0.2760 0.6076 0.6076 0.8966 0.8966 1.3704 1.3704 1.5222 1.5222 9.6127 9.6127 10.8646 10.8646 11.1885 11.1885 11.7684 11.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782 0.5992 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8149 -10.8149 -10.5873 -10.5873 -0.6790 -0.6790 -0.1523 -0.1523 0.6570 0.6570 1.3400 1.3400 1.4291 1.4291 1.6572 1.6572 9.3844 9.3844 10.5430 10.5430 10.8706 10.8706 11.9690 11.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782 0.8527 ( 3388 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8955 -10.8955 -10.6116 -10.6116 -0.5379 -0.5379 0.0469 0.0469 0.6425 0.6425 1.3366 1.3366 1.4959 1.4959 1.7106 1.7106 9.5926 9.5926 10.9466 10.9466 11.2352 11.2352 11.9724 11.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782 1.1062 ( 3381 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.8930 -10.8930 -10.6129 -10.6129 -0.5990 -0.5990 -0.2035 -0.2035 0.9055 0.9055 1.2791 1.2791 1.6616 1.6616 1.8036 1.8036 9.3720 9.3720 10.2359 10.2359 10.9029 10.9029 12.4178 12.4179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782-0.6685 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8142 -10.8142 -10.5842 -10.5842 -0.8901 -0.8901 -0.4826 -0.4826 1.1347 1.1347 1.2104 1.2104 1.7684 1.7684 1.8854 1.8854 8.8528 8.8528 9.7041 9.7041 10.2391 10.2391 12.6635 12.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782-0.4150 ( 3395 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7035 -10.7035 -10.5432 -10.5432 -0.9944 -0.9944 -0.5330 -0.5330 0.8150 0.8150 1.2135 1.2135 1.5235 1.5235 1.7698 1.7698 8.9532 8.9532 10.0010 10.0010 10.3947 10.3947 12.1365 12.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782-0.1614 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6139 -10.6139 -10.5268 -10.5268 -0.7360 -0.7360 -0.3017 -0.3017 0.1980 0.1980 0.7401 0.7401 1.3889 1.3889 1.6430 1.6430 9.4692 9.4692 10.5917 10.5917 10.9996 10.9996 12.3044 12.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782 0.0921 ( 3396 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.5853 -10.5853 -10.5578 -10.5578 -0.5129 -0.5129 -0.1541 -0.1541 0.1548 0.1548 0.4027 0.4027 1.4200 1.4200 1.4668 1.4668 9.8210 9.8210 10.9504 10.9504 11.4662 11.4662 12.4434 12.4434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2041 0.2304 ( 3394 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0474 -38.0474 -38.0393 -38.0393 -10.7199 -10.7199 -10.5303 -10.5303 -0.6296 -0.6296 -0.2355 -0.2355 0.3449 0.3449 0.9596 0.9596 1.2665 1.2665 1.7035 1.7035 9.6453 9.6453 10.8327 10.8327 11.0973 11.0973 12.4211 12.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2041 0.4839 ( 3388 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8955 -10.8955 -10.6116 -10.6116 -0.5379 -0.5379 0.0469 0.0469 0.6425 0.6425 1.3366 1.3366 1.4959 1.4959 1.7106 1.7106 9.5926 9.5926 10.9466 10.9466 11.2352 11.2352 11.9724 11.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2041 0.7375 ( 3396 PWs) bands (ev): -71.3889 -71.3889 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.0432 -11.0432 -10.7106 -10.7106 -0.4253 -0.4253 0.4407 0.4407 0.8930 0.8930 1.5294 1.5294 1.6916 1.6916 1.8482 1.8482 9.4030 9.4030 10.8358 10.8358 11.2905 11.2905 11.9589 11.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2041 0.9910 ( 3386 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0894 -11.0894 -10.7651 -10.7651 -0.3490 -0.3490 0.5142 0.5142 1.1275 1.1275 1.6092 1.6092 1.7416 1.7416 1.8643 1.8643 9.4245 9.4245 10.8954 10.8954 11.3641 11.3641 11.8283 11.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2041-0.7837 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.0120 -11.0120 -10.7445 -10.7445 -0.3971 -0.3971 0.1388 0.1388 1.3264 1.3264 1.4329 1.4329 1.5895 1.5895 1.9882 1.9882 9.3539 9.3539 10.3211 10.3211 10.9890 10.9890 12.2679 12.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2041-0.5302 ( 3385 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8449 -10.8449 -10.6650 -10.6650 -0.6175 -0.6175 -0.1767 -0.1767 1.0242 1.0242 1.3830 1.3830 1.5163 1.5163 1.7122 1.7122 9.3778 9.3778 10.4553 10.4553 10.8048 10.8048 12.2123 12.2124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2041-0.2767 ( 3384 PWs) bands (ev): -71.3887 -71.3887 -38.3318 -38.3318 -38.0474 -38.0474 -38.0393 -38.0393 -10.6692 -10.6692 -10.5823 -10.5823 -0.7457 -0.7457 -0.3770 -0.3770 0.5954 0.5954 0.9798 0.9798 1.5238 1.5238 1.5459 1.5459 9.4463 9.4463 10.3918 10.3918 11.0460 11.0460 12.2494 12.2494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2041-0.0231 ( 3397 PWs) bands (ev): -71.3887 -71.3887 -38.3321 -38.3321 -38.0478 -38.0478 -38.0394 -38.0394 -10.6139 -10.6139 -10.5268 -10.5268 -0.7360 -0.7360 -0.3017 -0.3017 0.1980 0.1980 0.7401 0.7401 1.3889 1.3889 1.6430 1.6430 9.4692 9.4692 10.5917 10.5917 10.9996 10.9996 12.3044 12.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4299 0.1152 ( 3393 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7274 -10.7274 -10.5178 -10.5178 -0.9744 -0.9744 -0.5484 -0.5484 0.7822 0.7822 1.1494 1.1494 1.5424 1.5424 1.8433 1.8433 8.9632 8.9632 9.9196 9.9196 10.4317 10.4317 12.2513 12.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4299 0.3687 ( 3381 PWs) bands (ev): -71.3888 -71.3888 -38.3312 -38.3312 -38.0464 -38.0464 -38.0391 -38.0391 -10.8930 -10.8930 -10.6129 -10.6129 -0.5990 -0.5990 -0.2035 -0.2035 0.9055 0.9055 1.2791 1.2791 1.6616 1.6616 1.8036 1.8036 9.3720 9.3720 10.2359 10.2359 10.9029 10.9029 12.4178 12.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4299 0.6223 ( 3386 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0894 -11.0894 -10.7651 -10.7651 -0.3490 -0.3490 0.5142 0.5142 1.1275 1.1275 1.6092 1.6092 1.7416 1.7416 1.8643 1.8643 9.4245 9.4245 10.8954 10.8954 11.3641 11.3641 11.8283 11.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4299 0.8758 ( 3393 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.2082 -11.2082 -10.8810 -10.8810 -0.2365 -0.2365 0.9169 0.9169 1.4833 1.4833 1.7627 1.7627 1.8938 1.8938 2.0193 2.0193 9.1335 9.1335 10.1277 10.1277 12.0903 12.0903 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4299-0.8989 ( 3404 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.1926 -11.1926 -10.8984 -10.8984 -0.1721 -0.1721 0.8076 0.8076 1.6078 1.6078 1.7088 1.7088 1.8078 1.8078 2.0750 2.0750 9.1918 9.1918 10.0873 10.0873 12.0327 12.0327 12.3456 12.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4299-0.6454 ( 3388 PWs) bands (ev): -71.3889 -71.3889 -38.3304 -38.3304 -38.0449 -38.0449 -38.0390 -38.0390 -11.0486 -11.0486 -10.8102 -10.8102 -0.2611 -0.2611 0.4295 0.4295 1.2642 1.2642 1.4668 1.4668 1.7654 1.7654 1.8326 1.8326 9.5180 9.5180 10.9749 10.9749 11.4729 11.4730 11.5208 11.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4299-0.3919 ( 3385 PWs) bands (ev): -71.3888 -71.3888 -38.3313 -38.3313 -38.0464 -38.0464 -38.0391 -38.0391 -10.8449 -10.8449 -10.6650 -10.6650 -0.6175 -0.6175 -0.1767 -0.1767 1.0242 1.0242 1.3830 1.3830 1.5163 1.5163 1.7122 1.7122 9.3778 9.3778 10.4553 10.4553 10.8048 10.8048 12.2123 12.2124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4299-0.1383 ( 3395 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0475 -38.0475 -38.0392 -38.0392 -10.7035 -10.7035 -10.5432 -10.5432 -0.9944 -0.9944 -0.5330 -0.5330 0.8150 0.8150 1.2135 1.2135 1.5235 1.5235 1.7698 1.7698 8.9532 8.9532 10.0010 10.0010 10.3947 10.3947 12.1365 12.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1510 0.9217 ( 3390 PWs) bands (ev): -71.3887 -71.3887 -38.3319 -38.3319 -38.0476 -38.0476 -38.0391 -38.0391 -10.7258 -10.7258 -10.5163 -10.5163 -1.1599 -1.1599 -0.6931 -0.6931 1.0662 1.0662 1.1808 1.1808 1.7948 1.7948 1.8988 1.8988 8.5480 8.5480 9.4810 9.4810 9.9681 9.9681 12.5929 12.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1510 1.1752 ( 3389 PWs) bands (ev): -71.3887 -71.3887 -38.3315 -38.3315 -38.0469 -38.0469 -38.0391 -38.0391 -10.8142 -10.8142 -10.5842 -10.5842 -0.8901 -0.8901 -0.4826 -0.4826 1.1347 1.1347 1.2104 1.2104 1.7684 1.7684 1.8854 1.8854 8.8528 8.8528 9.7041 9.7041 10.2391 10.2391 12.6636 12.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1510 1.4287 ( 3387 PWs) bands (ev): -71.3888 -71.3888 -38.3307 -38.3307 -38.0454 -38.0454 -38.0390 -38.0390 -11.0120 -11.0120 -10.7445 -10.7445 -0.3971 -0.3971 0.1388 0.1388 1.3264 1.3264 1.4329 1.4329 1.5895 1.5895 1.9882 1.9882 9.3539 9.3539 10.3211 10.3211 10.9890 10.9890 12.2680 12.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1510 1.6823 ( 3404 PWs) bands (ev): -71.3890 -71.3890 -38.3299 -38.3299 -38.0439 -38.0439 -38.0389 -38.0389 -11.1926 -11.1926 -10.8984 -10.8984 -0.1721 -0.1721 0.8076 0.8076 1.6078 1.6078 1.7088 1.7088 1.8078 1.8078 2.0750 2.0750 9.1918 9.1918 10.0873 10.0873 12.0327 12.0327 12.3456 12.3457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1510-0.0925 ( 3370 PWs) bands (ev): -71.3890 -71.3890 -38.3295 -38.3295 -38.0432 -38.0432 -38.0387 -38.0387 -11.2632 -11.2632 -10.9603 -10.9603 -0.1270 -0.1270 0.9069 0.9069 1.8551 1.8551 1.9403 1.9403 2.0201 2.0201 2.1065 2.1065 8.8767 8.8767 9.5280 9.5280 12.5262 12.5262 12.8556 12.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.0868 ev ! total energy = -196.32959672 Ry Harris-Foulkes estimate = -196.32959671 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -131.29597167 Ry hartree contribution = 69.98674882 Ry xc contribution = -39.36636596 Ry ewald contribution = -95.65400790 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgCl2.save init_run : 6.89s CPU 7.28s WALL ( 1 calls) electrons : 193.02s CPU 200.90s WALL ( 1 calls) Called by init_run: wfcinit : 6.58s CPU 6.78s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 161.69s CPU 169.04s WALL ( 8 calls) sum_band : 30.86s CPU 31.26s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.07s CPU 0.08s WALL ( 8 calls) newd : 0.34s CPU 0.34s WALL ( 8 calls) mix_rho : 0.04s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.32s WALL ( 4420 calls) cegterg : 157.32s CPU 159.08s WALL ( 2080 calls) Called by sum_band: sum_band:bec : 4.30s CPU 4.36s WALL ( 2080 calls) addusdens : 0.23s CPU 0.23s WALL ( 8 calls) Called by *egterg: h_psi : 128.76s CPU 130.30s WALL ( 9215 calls) s_psi : 2.19s CPU 2.18s WALL ( 9215 calls) g_psi : 0.14s CPU 0.13s WALL ( 6875 calls) cdiaghg : 25.47s CPU 25.73s WALL ( 8695 calls) cegterg:over : 2.06s CPU 2.10s WALL ( 6875 calls) cegterg:upda : 2.02s CPU 1.92s WALL ( 6875 calls) cegterg:last : 0.80s CPU 0.78s WALL ( 2080 calls) cdiaghg:chol : 1.43s CPU 1.47s WALL ( 8695 calls) cdiaghg:inve : 0.45s CPU 0.40s WALL ( 8695 calls) cdiaghg:para : 1.67s CPU 1.67s WALL ( 17390 calls) Called by h_psi: h_psi:vloc : 122.97s CPU 124.55s WALL ( 9215 calls) h_psi:vnl : 5.68s CPU 5.64s WALL ( 9215 calls) add_vuspsi : 2.81s CPU 2.86s WALL ( 9215 calls) General routines calbec : 3.62s CPU 3.57s WALL ( 11295 calls) fft : 0.14s CPU 0.15s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 134.28s CPU 135.94s WALL ( 859352 calls) interpolate : 0.06s CPU 0.06s WALL ( 64 calls) Parallel routines fft_scatter : 34.90s CPU 35.00s WALL ( 859658 calls) PWSCF : 3m27.57s CPU 3m43.88s WALL This run was terminated on: 17: 1:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=