Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34: 6 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 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 14 14 5 214 214 50 Max 15 15 6 218 218 53 Sum 535 535 205 7803 7803 1865 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.7196 a.u. unit-cell volume = 80.9295 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 4.719649 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 476 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.1020621), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.5103104), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0005787 k( 8) = ( 0.0000000 0.0883883 0.0510310), wk = 0.0023148 k( 9) = ( 0.0000000 0.0883883 0.1530931), wk = 0.0023148 k( 10) = ( 0.0000000 0.0883883 0.2551552), wk = 0.0023148 k( 11) = ( 0.0000000 0.0883883 0.3572173), wk = 0.0023148 k( 12) = ( 0.0000000 0.0883883 0.4592793), wk = 0.0023148 k( 13) = ( 0.0000000 0.0883883 0.5613414), wk = 0.0023148 k( 14) = ( 0.0000000 0.1767767 0.1020621), wk = 0.0023148 k( 15) = ( 0.0000000 0.1767767 0.2041241), wk = 0.0023148 k( 16) = ( 0.0000000 0.1767767 0.3061862), wk = 0.0023148 k( 17) = ( 0.0000000 0.1767767 0.4082483), wk = 0.0023148 k( 18) = ( 0.0000000 0.1767767 0.5103104), wk = 0.0023148 k( 19) = ( 0.0000000 0.1767767 0.6123724), wk = 0.0011574 k( 20) = ( 0.0000000 0.1767767 -0.0000000), wk = 0.0011574 k( 21) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0023148 k( 22) = ( 0.0000000 0.2651650 0.2551552), wk = 0.0023148 k( 23) = ( 0.0000000 0.2651650 0.3572173), wk = 0.0023148 k( 24) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0023148 k( 25) = ( 0.0000000 0.2651650 0.5613414), wk = 0.0023148 k( 26) = ( 0.0000000 0.2651650 -0.0510310), wk = 0.0023148 k( 27) = ( 0.0000000 0.3535534 0.2041241), wk = 0.0023148 k( 28) = ( 0.0000000 0.3535534 0.3061862), wk = 0.0023148 k( 29) = ( 0.0000000 0.3535534 0.4082483), wk = 0.0023148 k( 30) = ( 0.0000000 0.3535534 0.5103104), wk = 0.0023148 k( 31) = ( 0.0000000 0.3535534 0.6123724), wk = 0.0011574 k( 32) = ( 0.0000000 0.3535534 -0.1020621), wk = 0.0023148 k( 33) = ( 0.0000000 0.3535534 -0.0000000), wk = 0.0011574 k( 34) = ( 0.0000000 0.4419417 0.2551552), wk = 0.0023148 k( 35) = ( 0.0000000 0.4419417 0.3572173), wk = 0.0023148 k( 36) = ( 0.0000000 0.4419417 0.4592793), wk = 0.0023148 k( 37) = ( 0.0000000 0.4419417 0.5613414), wk = 0.0023148 k( 38) = ( 0.0000000 0.4419417 -0.1530931), wk = 0.0023148 k( 39) = ( 0.0000000 0.4419417 -0.0510310), wk = 0.0023148 k( 40) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0011574 k( 41) = ( 0.0000000 -0.5303301 -0.2041241), wk = 0.0023148 k( 42) = ( 0.0000000 -0.5303301 -0.1020621), wk = 0.0023148 k( 43) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0011574 k( 44) = ( 0.0833333 0.0294628 0.0510310), wk = 0.0023148 k( 45) = ( 0.0833333 0.0294628 0.1530931), wk = 0.0023148 k( 46) = ( 0.0833333 0.0294628 0.2551552), wk = 0.0023148 k( 47) = ( 0.0833333 0.0294628 0.3572173), wk = 0.0023148 k( 48) = ( 0.0833333 0.0294628 0.4592793), wk = 0.0023148 k( 49) = ( 0.0833333 0.0294628 0.5613414), wk = 0.0023148 k( 50) = ( 0.0833333 0.1178511 0.1020621), wk = 0.0023148 k( 51) = ( 0.0833333 0.1178511 0.2041241), wk = 0.0023148 k( 52) = ( 0.0833333 0.1178511 0.3061862), wk = 0.0023148 k( 53) = ( 0.0833333 0.1178511 0.4082483), wk = 0.0023148 k( 54) = ( 0.0833333 0.1178511 0.5103104), wk = 0.0023148 k( 55) = ( 0.0833333 0.1178511 0.6123724), wk = 0.0011574 k( 56) = ( 0.0833333 0.1178511 -0.0000000), wk = 0.0011574 k( 57) = ( 0.0833333 0.2062395 0.1530931), wk = 0.0023148 k( 58) = ( 0.0833333 0.2062395 0.2551552), wk = 0.0023148 k( 59) = ( 0.0833333 0.2062395 0.3572173), wk = 0.0023148 k( 60) = ( 0.0833333 0.2062395 0.4592793), wk = 0.0023148 k( 61) = ( 0.0833333 0.2062395 0.5613414), wk = 0.0023148 k( 62) = ( 0.0833333 0.2062395 -0.0510310), wk = 0.0023148 k( 63) = ( 0.0833333 0.2946278 0.2041241), wk = 0.0023148 k( 64) = ( 0.0833333 0.2946278 0.3061862), wk = 0.0023148 k( 65) = ( 0.0833333 0.2946278 0.4082483), wk = 0.0023148 k( 66) = ( 0.0833333 0.2946278 0.5103104), wk = 0.0023148 k( 67) = ( 0.0833333 0.2946278 0.6123724), wk = 0.0011574 k( 68) = ( 0.0833333 0.2946278 -0.1020621), wk = 0.0023148 k( 69) = ( 0.0833333 0.2946278 -0.0000000), wk = 0.0011574 k( 70) = ( 0.0833333 0.3830162 0.2551552), wk = 0.0023148 k( 71) = ( 0.0833333 0.3830162 0.3572173), wk = 0.0023148 k( 72) = ( 0.0833333 0.3830162 0.4592793), wk = 0.0023148 k( 73) = ( 0.0833333 0.3830162 0.5613414), wk = 0.0023148 k( 74) = ( 0.0833333 0.3830162 -0.1530931), wk = 0.0023148 k( 75) = ( 0.0833333 0.3830162 -0.0510310), wk = 0.0023148 k( 76) = ( 0.0833333 0.4714045 0.3061862), wk = 0.0023148 k( 77) = ( 0.0833333 0.4714045 0.4082483), wk = 0.0023148 k( 78) = ( 0.0833333 0.4714045 0.5103104), wk = 0.0023148 k( 79) = ( 0.0833333 0.4714045 0.6123724), wk = 0.0011574 k( 80) = ( 0.0833333 0.4714045 -0.2041241), wk = 0.0023148 k( 81) = ( 0.0833333 0.4714045 -0.1020621), wk = 0.0023148 k( 82) = ( 0.0833333 0.4714045 -0.0000000), wk = 0.0011574 k( 83) = ( 0.0833333 -0.5008673 -0.2551552), wk = 0.0023148 k( 84) = ( 0.0833333 -0.5008673 -0.1530931), wk = 0.0023148 k( 85) = ( 0.0833333 -0.5008673 -0.0510310), wk = 0.0023148 k( 86) = ( 0.0833333 -0.5008673 -0.8675276), wk = 0.0023148 k( 87) = ( 0.0833333 -0.5008673 -0.7654655), wk = 0.0023148 k( 88) = ( 0.0833333 -0.5008673 -0.6634035), wk = 0.0023148 k( 89) = ( 0.0833333 -0.4124790 -0.2041241), wk = 0.0023148 k( 90) = ( 0.0833333 -0.4124790 -0.1020621), wk = 0.0023148 k( 91) = ( 0.0833333 -0.4124790 0.0000000), wk = 0.0011574 k( 92) = ( 0.0833333 -0.4124790 0.3061862), wk = 0.0023148 k( 93) = ( 0.0833333 -0.4124790 -0.8164966), wk = 0.0023148 k( 94) = ( 0.0833333 -0.4124790 -0.7144345), wk = 0.0023148 k( 95) = ( 0.0833333 -0.4124790 -0.6123724), wk = 0.0011574 k( 96) = ( 0.0833333 -0.3240906 -0.1530931), wk = 0.0023148 k( 97) = ( 0.0833333 -0.3240906 -0.0510310), wk = 0.0023148 k( 98) = ( 0.0833333 -0.3240906 0.2551552), wk = 0.0023148 k( 99) = ( 0.0833333 -0.3240906 0.3572173), wk = 0.0023148 k( 100) = ( 0.0833333 -0.3240906 -0.7654655), wk = 0.0023148 k( 101) = ( 0.0833333 -0.3240906 -0.6634035), wk = 0.0023148 k( 102) = ( 0.0833333 -0.2357023 -0.1020621), wk = 0.0023148 k( 103) = ( 0.0833333 -0.2357023 0.0000000), wk = 0.0011574 k( 104) = ( 0.0833333 -0.2357023 0.2041241), wk = 0.0023148 k( 105) = ( 0.0833333 -0.2357023 0.3061862), wk = 0.0023148 k( 106) = ( 0.0833333 -0.2357023 0.4082483), wk = 0.0023148 k( 107) = ( 0.0833333 -0.2357023 -0.7144345), wk = 0.0023148 k( 108) = ( 0.0833333 -0.2357023 -0.6123724), wk = 0.0011574 k( 109) = ( 0.0833333 -0.1473139 -0.0510310), wk = 0.0023148 k( 110) = ( 0.0833333 -0.1473139 0.1530931), wk = 0.0023148 k( 111) = ( 0.0833333 -0.1473139 0.2551552), wk = 0.0023148 k( 112) = ( 0.0833333 -0.1473139 0.3572173), wk = 0.0023148 k( 113) = ( 0.0833333 -0.1473139 0.4592793), wk = 0.0023148 k( 114) = ( 0.0833333 -0.1473139 -0.6634035), wk = 0.0023148 k( 115) = ( 0.0833333 -0.0589256 -0.0000000), wk = 0.0011574 k( 116) = ( 0.0833333 -0.0589256 0.1020621), wk = 0.0023148 k( 117) = ( 0.0833333 -0.0589256 0.2041241), wk = 0.0023148 k( 118) = ( 0.0833333 -0.0589256 0.3061862), wk = 0.0023148 k( 119) = ( 0.0833333 -0.0589256 0.4082483), wk = 0.0023148 k( 120) = ( 0.0833333 -0.0589256 0.5103104), wk = 0.0023148 k( 121) = ( 0.0833333 -0.0589256 -0.6123724), wk = 0.0011574 k( 122) = ( 0.1666667 0.0589256 0.1020621), wk = 0.0023148 k( 123) = ( 0.1666667 0.0589256 0.2041241), wk = 0.0023148 k( 124) = ( 0.1666667 0.0589256 0.3061862), wk = 0.0023148 k( 125) = ( 0.1666667 0.0589256 0.4082483), wk = 0.0023148 k( 126) = ( 0.1666667 0.0589256 0.5103104), wk = 0.0023148 k( 127) = ( 0.1666667 0.0589256 0.6123724), wk = 0.0011574 k( 128) = ( 0.1666667 0.0589256 -0.0000000), wk = 0.0011574 k( 129) = ( 0.1666667 0.1473139 0.1530931), wk = 0.0023148 k( 130) = ( 0.1666667 0.1473139 0.2551552), wk = 0.0023148 k( 131) = ( 0.1666667 0.1473139 0.3572173), wk = 0.0023148 k( 132) = ( 0.1666667 0.1473139 0.4592793), wk = 0.0023148 k( 133) = ( 0.1666667 0.1473139 0.5613414), wk = 0.0023148 k( 134) = ( 0.1666667 0.1473139 -0.0510310), wk = 0.0023148 k( 135) = ( 0.1666667 0.2357023 0.2041241), wk = 0.0023148 k( 136) = ( 0.1666667 0.2357023 0.3061862), wk = 0.0023148 k( 137) = ( 0.1666667 0.2357023 0.4082483), wk = 0.0023148 k( 138) = ( 0.1666667 0.2357023 0.5103104), wk = 0.0023148 k( 139) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0011574 k( 140) = ( 0.1666667 0.2357023 -0.1020621), wk = 0.0023148 k( 141) = ( 0.1666667 0.2357023 -0.0000000), wk = 0.0011574 k( 142) = ( 0.1666667 0.3240906 0.2551552), wk = 0.0023148 k( 143) = ( 0.1666667 0.3240906 0.3572173), wk = 0.0023148 k( 144) = ( 0.1666667 0.3240906 0.4592793), wk = 0.0023148 k( 145) = ( 0.1666667 0.3240906 0.5613414), wk = 0.0023148 k( 146) = ( 0.1666667 0.3240906 -0.1530931), wk = 0.0023148 k( 147) = ( 0.1666667 0.3240906 -0.0510310), wk = 0.0023148 k( 148) = ( 0.1666667 0.4124790 0.3061862), wk = 0.0023148 k( 149) = ( 0.1666667 0.4124790 0.4082483), wk = 0.0023148 k( 150) = ( 0.1666667 0.4124790 0.5103104), wk = 0.0023148 k( 151) = ( 0.1666667 0.4124790 0.6123724), wk = 0.0011574 k( 152) = ( 0.1666667 0.4124790 -0.2041241), wk = 0.0023148 k( 153) = ( 0.1666667 0.4124790 -0.1020621), wk = 0.0023148 k( 154) = ( 0.1666667 0.4124790 -0.0000000), wk = 0.0011574 k( 155) = ( 0.1666667 0.5008673 0.3572173), wk = 0.0023148 k( 156) = ( 0.1666667 0.5008673 0.4592793), wk = 0.0023148 k( 157) = ( 0.1666667 0.5008673 0.5613414), wk = 0.0023148 k( 158) = ( 0.1666667 0.5008673 -0.2551552), wk = 0.0023148 k( 159) = ( 0.1666667 0.5008673 -0.1530931), wk = 0.0023148 k( 160) = ( 0.1666667 0.5008673 -0.0510310), wk = 0.0023148 k( 161) = ( 0.1666667 -0.4714045 -0.2041241), wk = 0.0023148 k( 162) = ( 0.1666667 -0.4714045 -0.1020621), wk = 0.0023148 k( 163) = ( 0.1666667 -0.4714045 0.0000000), wk = 0.0011574 k( 164) = ( 0.1666667 -0.4714045 0.3061862), wk = 0.0023148 k( 165) = ( 0.1666667 -0.4714045 -0.8164966), wk = 0.0023148 k( 166) = ( 0.1666667 -0.4714045 -0.7144345), wk = 0.0023148 k( 167) = ( 0.1666667 -0.4714045 -0.6123724), wk = 0.0011574 k( 168) = ( 0.1666667 -0.3830162 -0.1530931), wk = 0.0023148 k( 169) = ( 0.1666667 -0.3830162 -0.0510310), wk = 0.0023148 k( 170) = ( 0.1666667 -0.3830162 0.2551552), wk = 0.0023148 k( 171) = ( 0.1666667 -0.3830162 0.3572173), wk = 0.0023148 k( 172) = ( 0.1666667 -0.3830162 -0.7654655), wk = 0.0023148 k( 173) = ( 0.1666667 -0.3830162 -0.6634035), wk = 0.0023148 k( 174) = ( 0.1666667 -0.2946278 -0.1020621), wk = 0.0023148 k( 175) = ( 0.1666667 -0.2946278 0.0000000), wk = 0.0011574 k( 176) = ( 0.1666667 -0.2946278 0.2041241), wk = 0.0023148 k( 177) = ( 0.1666667 -0.2946278 0.3061862), wk = 0.0023148 k( 178) = ( 0.1666667 -0.2946278 0.4082483), wk = 0.0023148 k( 179) = ( 0.1666667 -0.2946278 -0.7144345), wk = 0.0023148 k( 180) = ( 0.1666667 -0.2946278 -0.6123724), wk = 0.0011574 k( 181) = ( 0.1666667 -0.2062395 -0.0510310), wk = 0.0023148 k( 182) = ( 0.1666667 -0.2062395 0.1530931), wk = 0.0023148 k( 183) = ( 0.1666667 -0.2062395 0.2551552), wk = 0.0023148 k( 184) = ( 0.1666667 -0.2062395 0.3572173), wk = 0.0023148 k( 185) = ( 0.1666667 -0.2062395 0.4592793), wk = 0.0023148 k( 186) = ( 0.1666667 -0.2062395 -0.6634035), wk = 0.0023148 k( 187) = ( 0.1666667 -0.1178511 0.0000000), wk = 0.0011574 k( 188) = ( 0.1666667 -0.1178511 0.1020621), wk = 0.0023148 k( 189) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0023148 k( 190) = ( 0.1666667 -0.1178511 0.3061862), wk = 0.0023148 k( 191) = ( 0.1666667 -0.1178511 0.4082483), wk = 0.0023148 k( 192) = ( 0.1666667 -0.1178511 0.5103104), wk = 0.0023148 k( 193) = ( 0.1666667 -0.1178511 -0.6123724), wk = 0.0011574 k( 194) = ( 0.1666667 -0.0294628 0.0510310), wk = 0.0023148 k( 195) = ( 0.1666667 -0.0294628 0.1530931), wk = 0.0023148 k( 196) = ( 0.1666667 -0.0294628 0.2551552), wk = 0.0023148 k( 197) = ( 0.1666667 -0.0294628 0.3572173), wk = 0.0023148 k( 198) = ( 0.1666667 -0.0294628 0.4592793), wk = 0.0023148 k( 199) = ( 0.1666667 -0.0294628 0.5613414), wk = 0.0023148 k( 200) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0023148 k( 201) = ( 0.2500000 0.0883883 0.2551552), wk = 0.0023148 k( 202) = ( 0.2500000 0.0883883 0.3572173), wk = 0.0023148 k( 203) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0023148 k( 204) = ( 0.2500000 0.0883883 0.5613414), wk = 0.0023148 k( 205) = ( 0.2500000 0.0883883 -0.0510310), wk = 0.0023148 k( 206) = ( 0.2500000 0.1767767 0.2041241), wk = 0.0023148 k( 207) = ( 0.2500000 0.1767767 0.3061862), wk = 0.0023148 k( 208) = ( 0.2500000 0.1767767 0.4082483), wk = 0.0023148 k( 209) = ( 0.2500000 0.1767767 0.5103104), wk = 0.0023148 k( 210) = ( 0.2500000 0.1767767 0.6123724), wk = 0.0011574 k( 211) = ( 0.2500000 0.1767767 -0.1020621), wk = 0.0023148 k( 212) = ( 0.2500000 0.1767767 -0.0000000), wk = 0.0011574 k( 213) = ( 0.2500000 0.2651650 0.2551552), wk = 0.0023148 k( 214) = ( 0.2500000 0.2651650 0.3572173), wk = 0.0023148 k( 215) = ( 0.2500000 0.2651650 0.4592793), wk = 0.0023148 k( 216) = ( 0.2500000 0.2651650 0.5613414), wk = 0.0023148 k( 217) = ( 0.2500000 0.2651650 -0.1530931), wk = 0.0023148 k( 218) = ( 0.2500000 0.2651650 -0.0510310), wk = 0.0023148 k( 219) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0023148 k( 220) = ( 0.2500000 0.3535534 0.4082483), wk = 0.0023148 k( 221) = ( 0.2500000 0.3535534 0.5103104), wk = 0.0023148 k( 222) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0011574 k( 223) = ( 0.2500000 0.3535534 -0.2041241), wk = 0.0023148 k( 224) = ( 0.2500000 0.3535534 -0.1020621), wk = 0.0023148 k( 225) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0011574 k( 226) = ( 0.2500000 0.4419417 0.3572173), wk = 0.0023148 k( 227) = ( 0.2500000 0.4419417 0.4592793), wk = 0.0023148 k( 228) = ( 0.2500000 0.4419417 0.5613414), wk = 0.0023148 k( 229) = ( 0.2500000 0.4419417 -0.2551552), wk = 0.0023148 k( 230) = ( 0.2500000 0.4419417 -0.1530931), wk = 0.0023148 k( 231) = ( 0.2500000 0.4419417 -0.0510310), wk = 0.0023148 k( 232) = ( 0.2500000 0.5303301 0.4082483), wk = 0.0023148 k( 233) = ( 0.2500000 0.5303301 0.5103104), wk = 0.0023148 k( 234) = ( 0.2500000 0.5303301 0.6123724), wk = 0.0011574 k( 235) = ( 0.2500000 0.5303301 0.9185587), wk = 0.0023148 k( 236) = ( 0.2500000 0.5303301 -0.2041241), wk = 0.0023148 k( 237) = ( 0.2500000 0.5303301 -0.1020621), wk = 0.0023148 k( 238) = ( 0.2500000 0.5303301 -0.0000000), wk = 0.0011574 k( 239) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0023148 k( 240) = ( 0.2500000 -0.4419417 -0.0510310), wk = 0.0023148 k( 241) = ( 0.2500000 -0.4419417 0.2551552), wk = 0.0023148 k( 242) = ( 0.2500000 -0.4419417 0.3572173), wk = 0.0023148 k( 243) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0023148 k( 244) = ( 0.2500000 -0.4419417 -0.6634035), wk = 0.0023148 k( 245) = ( 0.2500000 -0.3535534 -0.1020621), wk = 0.0023148 k( 246) = ( 0.2500000 -0.3535534 0.0000000), wk = 0.0011574 k( 247) = ( 0.2500000 -0.3535534 0.2041241), wk = 0.0023148 k( 248) = ( 0.2500000 -0.3535534 0.3061862), wk = 0.0023148 k( 249) = ( 0.2500000 -0.3535534 0.4082483), wk = 0.0023148 k( 250) = ( 0.2500000 -0.3535534 -0.7144345), wk = 0.0023148 k( 251) = ( 0.2500000 -0.3535534 -0.6123724), wk = 0.0011574 k( 252) = ( 0.2500000 -0.2651650 -0.0510310), wk = 0.0023148 k( 253) = ( 0.2500000 -0.2651650 0.1530931), wk = 0.0023148 k( 254) = ( 0.2500000 -0.2651650 0.2551552), wk = 0.0023148 k( 255) = ( 0.2500000 -0.2651650 0.3572173), wk = 0.0023148 k( 256) = ( 0.2500000 -0.2651650 0.4592793), wk = 0.0023148 k( 257) = ( 0.2500000 -0.2651650 -0.6634035), wk = 0.0023148 k( 258) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0011574 k( 259) = ( 0.2500000 -0.1767767 0.1020621), wk = 0.0023148 k( 260) = ( 0.2500000 -0.1767767 0.2041241), wk = 0.0023148 k( 261) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0023148 k( 262) = ( 0.2500000 -0.1767767 0.4082483), wk = 0.0023148 k( 263) = ( 0.2500000 -0.1767767 0.5103104), wk = 0.0023148 k( 264) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0011574 k( 265) = ( 0.2500000 -0.0883883 0.0510310), wk = 0.0023148 k( 266) = ( 0.2500000 -0.0883883 0.1530931), wk = 0.0023148 k( 267) = ( 0.2500000 -0.0883883 0.2551552), wk = 0.0023148 k( 268) = ( 0.2500000 -0.0883883 0.3572173), wk = 0.0023148 k( 269) = ( 0.2500000 -0.0883883 0.4592793), wk = 0.0023148 k( 270) = ( 0.2500000 -0.0883883 0.5613414), wk = 0.0023148 k( 271) = ( 0.2500000 -0.0000000 0.1020621), wk = 0.0023148 k( 272) = ( 0.2500000 -0.0000000 0.2041241), wk = 0.0023148 k( 273) = ( 0.2500000 -0.0000000 0.3061862), wk = 0.0023148 k( 274) = ( 0.2500000 -0.0000000 0.4082483), wk = 0.0023148 k( 275) = ( 0.2500000 -0.0000000 0.5103104), wk = 0.0023148 k( 276) = ( 0.2500000 -0.0000000 0.6123724), wk = 0.0011574 k( 277) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0011574 k( 278) = ( 0.3333333 0.1178511 0.2041241), wk = 0.0023148 k( 279) = ( 0.3333333 0.1178511 0.3061862), wk = 0.0023148 k( 280) = ( 0.3333333 0.1178511 0.4082483), wk = 0.0023148 k( 281) = ( 0.3333333 0.1178511 0.5103104), wk = 0.0023148 k( 282) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0011574 k( 283) = ( 0.3333333 0.1178511 -0.1020621), wk = 0.0023148 k( 284) = ( 0.3333333 0.1178511 -0.0000000), wk = 0.0011574 k( 285) = ( 0.3333333 0.2062395 0.2551552), wk = 0.0023148 k( 286) = ( 0.3333333 0.2062395 0.3572173), wk = 0.0023148 k( 287) = ( 0.3333333 0.2062395 0.4592793), wk = 0.0023148 k( 288) = ( 0.3333333 0.2062395 0.5613414), wk = 0.0023148 k( 289) = ( 0.3333333 0.2062395 -0.1530931), wk = 0.0023148 k( 290) = ( 0.3333333 0.2062395 -0.0510310), wk = 0.0023148 k( 291) = ( 0.3333333 0.2946278 0.3061862), wk = 0.0023148 k( 292) = ( 0.3333333 0.2946278 0.4082483), wk = 0.0023148 k( 293) = ( 0.3333333 0.2946278 0.5103104), wk = 0.0023148 k( 294) = ( 0.3333333 0.2946278 0.6123724), wk = 0.0011574 k( 295) = ( 0.3333333 0.2946278 -0.2041241), wk = 0.0023148 k( 296) = ( 0.3333333 0.2946278 -0.1020621), wk = 0.0023148 k( 297) = ( 0.3333333 0.2946278 -0.0000000), wk = 0.0011574 k( 298) = ( 0.3333333 0.3830162 0.3572173), wk = 0.0023148 k( 299) = ( 0.3333333 0.3830162 0.4592793), wk = 0.0023148 k( 300) = ( 0.3333333 0.3830162 0.5613414), wk = 0.0023148 k( 301) = ( 0.3333333 0.3830162 -0.2551552), wk = 0.0023148 k( 302) = ( 0.3333333 0.3830162 -0.1530931), wk = 0.0023148 k( 303) = ( 0.3333333 0.3830162 -0.0510310), wk = 0.0023148 k( 304) = ( 0.3333333 0.4714045 0.4082483), wk = 0.0023148 k( 305) = ( 0.3333333 0.4714045 0.5103104), wk = 0.0023148 k( 306) = ( 0.3333333 0.4714045 0.6123724), wk = 0.0011574 k( 307) = ( 0.3333333 0.4714045 0.9185587), wk = 0.0023148 k( 308) = ( 0.3333333 0.4714045 -0.2041241), wk = 0.0023148 k( 309) = ( 0.3333333 0.4714045 -0.1020621), wk = 0.0023148 k( 310) = ( 0.3333333 0.4714045 -0.0000000), wk = 0.0011574 k( 311) = ( 0.3333333 0.5597929 0.4592793), wk = 0.0023148 k( 312) = ( 0.3333333 0.5597929 0.5613414), wk = 0.0023148 k( 313) = ( 0.3333333 0.5597929 0.8675276), wk = 0.0023148 k( 314) = ( 0.3333333 0.5597929 0.9695897), wk = 0.0023148 k( 315) = ( 0.3333333 0.5597929 -0.1530931), wk = 0.0023148 k( 316) = ( 0.3333333 0.5597929 -0.0510310), wk = 0.0023148 k( 317) = ( 0.3333333 -0.4124790 -0.1020621), wk = 0.0023148 k( 318) = ( 0.3333333 -0.4124790 0.0000000), wk = 0.0011574 k( 319) = ( 0.3333333 -0.4124790 0.2041241), wk = 0.0023148 k( 320) = ( 0.3333333 -0.4124790 0.3061862), wk = 0.0023148 k( 321) = ( 0.3333333 -0.4124790 0.4082483), wk = 0.0023148 k( 322) = ( 0.3333333 -0.4124790 -0.7144345), wk = 0.0023148 k( 323) = ( 0.3333333 -0.4124790 -0.6123724), wk = 0.0011574 k( 324) = ( 0.3333333 -0.3240906 -0.0510310), wk = 0.0023148 k( 325) = ( 0.3333333 -0.3240906 0.1530931), wk = 0.0023148 k( 326) = ( 0.3333333 -0.3240906 0.2551552), wk = 0.0023148 k( 327) = ( 0.3333333 -0.3240906 0.3572173), wk = 0.0023148 k( 328) = ( 0.3333333 -0.3240906 0.4592793), wk = 0.0023148 k( 329) = ( 0.3333333 -0.3240906 -0.6634035), wk = 0.0023148 k( 330) = ( 0.3333333 -0.2357023 -0.0000000), wk = 0.0011574 k( 331) = ( 0.3333333 -0.2357023 0.1020621), wk = 0.0023148 k( 332) = ( 0.3333333 -0.2357023 0.2041241), wk = 0.0023148 k( 333) = ( 0.3333333 -0.2357023 0.3061862), wk = 0.0023148 k( 334) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0023148 k( 335) = ( 0.3333333 -0.2357023 0.5103104), wk = 0.0023148 k( 336) = ( 0.3333333 -0.2357023 -0.6123724), wk = 0.0011574 k( 337) = ( 0.3333333 -0.1473139 0.0510310), wk = 0.0023148 k( 338) = ( 0.3333333 -0.1473139 0.1530931), wk = 0.0023148 k( 339) = ( 0.3333333 -0.1473139 0.2551552), wk = 0.0023148 k( 340) = ( 0.3333333 -0.1473139 0.3572173), wk = 0.0023148 k( 341) = ( 0.3333333 -0.1473139 0.4592793), wk = 0.0023148 k( 342) = ( 0.3333333 -0.1473139 0.5613414), wk = 0.0023148 k( 343) = ( 0.3333333 -0.0589256 0.1020621), wk = 0.0023148 k( 344) = ( 0.3333333 -0.0589256 0.2041241), wk = 0.0023148 k( 345) = ( 0.3333333 -0.0589256 0.3061862), wk = 0.0023148 k( 346) = ( 0.3333333 -0.0589256 0.4082483), wk = 0.0023148 k( 347) = ( 0.3333333 -0.0589256 0.5103104), wk = 0.0023148 k( 348) = ( 0.3333333 -0.0589256 0.6123724), wk = 0.0011574 k( 349) = ( 0.3333333 -0.0589256 -0.0000000), wk = 0.0011574 k( 350) = ( 0.3333333 0.0294628 0.1530931), wk = 0.0023148 k( 351) = ( 0.3333333 0.0294628 0.2551552), wk = 0.0023148 k( 352) = ( 0.3333333 0.0294628 0.3572173), wk = 0.0023148 k( 353) = ( 0.3333333 0.0294628 0.4592793), wk = 0.0023148 k( 354) = ( 0.3333333 0.0294628 0.5613414), wk = 0.0023148 k( 355) = ( 0.3333333 0.0294628 -0.0510310), wk = 0.0023148 k( 356) = ( 0.4166667 0.1473139 0.2551552), wk = 0.0023148 k( 357) = ( 0.4166667 0.1473139 0.3572173), wk = 0.0023148 k( 358) = ( 0.4166667 0.1473139 0.4592793), wk = 0.0023148 k( 359) = ( 0.4166667 0.1473139 0.5613414), wk = 0.0023148 k( 360) = ( 0.4166667 0.1473139 -0.1530931), wk = 0.0023148 k( 361) = ( 0.4166667 0.1473139 -0.0510310), wk = 0.0023148 k( 362) = ( 0.4166667 0.2357023 0.3061862), wk = 0.0023148 k( 363) = ( 0.4166667 0.2357023 0.4082483), wk = 0.0023148 k( 364) = ( 0.4166667 0.2357023 0.5103104), wk = 0.0023148 k( 365) = ( 0.4166667 0.2357023 0.6123724), wk = 0.0011574 k( 366) = ( 0.4166667 0.2357023 -0.2041241), wk = 0.0023148 k( 367) = ( 0.4166667 0.2357023 -0.1020621), wk = 0.0023148 k( 368) = ( 0.4166667 0.2357023 -0.0000000), wk = 0.0011574 k( 369) = ( 0.4166667 0.3240906 0.3572173), wk = 0.0023148 k( 370) = ( 0.4166667 0.3240906 0.4592793), wk = 0.0023148 k( 371) = ( 0.4166667 0.3240906 0.5613414), wk = 0.0023148 k( 372) = ( 0.4166667 0.3240906 -0.2551552), wk = 0.0023148 k( 373) = ( 0.4166667 0.3240906 -0.1530931), wk = 0.0023148 k( 374) = ( 0.4166667 0.3240906 -0.0510310), wk = 0.0023148 k( 375) = ( 0.4166667 0.4124790 0.4082483), wk = 0.0023148 k( 376) = ( 0.4166667 0.4124790 0.5103104), wk = 0.0023148 k( 377) = ( 0.4166667 0.4124790 0.6123724), wk = 0.0011574 k( 378) = ( 0.4166667 0.4124790 0.9185587), wk = 0.0023148 k( 379) = ( 0.4166667 0.4124790 -0.2041241), wk = 0.0023148 k( 380) = ( 0.4166667 0.4124790 -0.1020621), wk = 0.0023148 k( 381) = ( 0.4166667 0.4124790 -0.0000000), wk = 0.0011574 k( 382) = ( 0.4166667 0.5008673 0.4592793), wk = 0.0023148 k( 383) = ( 0.4166667 0.5008673 0.5613414), wk = 0.0023148 k( 384) = ( 0.4166667 0.5008673 0.8675276), wk = 0.0023148 k( 385) = ( 0.4166667 0.5008673 0.9695897), wk = 0.0023148 k( 386) = ( 0.4166667 0.5008673 -0.1530931), wk = 0.0023148 k( 387) = ( 0.4166667 0.5008673 -0.0510310), wk = 0.0023148 k( 388) = ( 0.4166667 0.5892557 0.5103104), wk = 0.0023148 k( 389) = ( 0.4166667 0.5892557 0.6123724), wk = 0.0011574 k( 390) = ( 0.4166667 0.5892557 0.8164966), wk = 0.0023148 k( 391) = ( 0.4166667 0.5892557 0.9185587), wk = 0.0023148 k( 392) = ( 0.4166667 0.5892557 1.0206207), wk = 0.0023148 k( 393) = ( 0.4166667 0.5892557 -0.1020621), wk = 0.0023148 k( 394) = ( 0.4166667 0.5892557 -0.0000000), wk = 0.0011574 k( 395) = ( 0.4166667 -0.3830162 -0.0510310), wk = 0.0023148 k( 396) = ( 0.4166667 -0.3830162 0.1530931), wk = 0.0023148 k( 397) = ( 0.4166667 -0.3830162 0.2551552), wk = 0.0023148 k( 398) = ( 0.4166667 -0.3830162 0.3572173), wk = 0.0023148 k( 399) = ( 0.4166667 -0.3830162 0.4592793), wk = 0.0023148 k( 400) = ( 0.4166667 -0.3830162 -0.6634035), wk = 0.0023148 k( 401) = ( 0.4166667 -0.2946278 0.0000000), wk = 0.0011574 k( 402) = ( 0.4166667 -0.2946278 0.1020621), wk = 0.0023148 k( 403) = ( 0.4166667 -0.2946278 0.2041241), wk = 0.0023148 k( 404) = ( 0.4166667 -0.2946278 0.3061862), wk = 0.0023148 k( 405) = ( 0.4166667 -0.2946278 0.4082483), wk = 0.0023148 k( 406) = ( 0.4166667 -0.2946278 0.5103104), wk = 0.0023148 k( 407) = ( 0.4166667 -0.2946278 -0.6123724), wk = 0.0011574 k( 408) = ( 0.4166667 -0.2062395 0.0510310), wk = 0.0023148 k( 409) = ( 0.4166667 -0.2062395 0.1530931), wk = 0.0023148 k( 410) = ( 0.4166667 -0.2062395 0.2551552), wk = 0.0023148 k( 411) = ( 0.4166667 -0.2062395 0.3572173), wk = 0.0023148 k( 412) = ( 0.4166667 -0.2062395 0.4592793), wk = 0.0023148 k( 413) = ( 0.4166667 -0.2062395 0.5613414), wk = 0.0023148 k( 414) = ( 0.4166667 -0.1178511 0.1020621), wk = 0.0023148 k( 415) = ( 0.4166667 -0.1178511 0.2041241), wk = 0.0023148 k( 416) = ( 0.4166667 -0.1178511 0.3061862), wk = 0.0023148 k( 417) = ( 0.4166667 -0.1178511 0.4082483), wk = 0.0023148 k( 418) = ( 0.4166667 -0.1178511 0.5103104), wk = 0.0023148 k( 419) = ( 0.4166667 -0.1178511 0.6123724), wk = 0.0011574 k( 420) = ( 0.4166667 -0.1178511 -0.0000000), wk = 0.0011574 k( 421) = ( 0.4166667 -0.0294628 0.1530931), wk = 0.0023148 k( 422) = ( 0.4166667 -0.0294628 0.2551552), wk = 0.0023148 k( 423) = ( 0.4166667 -0.0294628 0.3572173), wk = 0.0023148 k( 424) = ( 0.4166667 -0.0294628 0.4592793), wk = 0.0023148 k( 425) = ( 0.4166667 -0.0294628 0.5613414), wk = 0.0023148 k( 426) = ( 0.4166667 -0.0294628 -0.0510310), wk = 0.0023148 k( 427) = ( 0.4166667 0.0589256 0.2041241), wk = 0.0023148 k( 428) = ( 0.4166667 0.0589256 0.3061862), wk = 0.0023148 k( 429) = ( 0.4166667 0.0589256 0.4082483), wk = 0.0023148 k( 430) = ( 0.4166667 0.0589256 0.5103104), wk = 0.0023148 k( 431) = ( 0.4166667 0.0589256 0.6123724), wk = 0.0011574 k( 432) = ( 0.4166667 0.0589256 -0.1020621), wk = 0.0023148 k( 433) = ( 0.4166667 0.0589256 -0.0000000), wk = 0.0011574 k( 434) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0011574 k( 435) = ( -0.5000000 -0.1767767 -0.2041241), wk = 0.0023148 k( 436) = ( -0.5000000 -0.1767767 -0.1020621), wk = 0.0023148 k( 437) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0011574 k( 438) = ( -0.5000000 -0.0883883 -0.2551552), wk = 0.0023148 k( 439) = ( -0.5000000 -0.0883883 -0.1530931), wk = 0.0023148 k( 440) = ( -0.5000000 -0.0883883 -0.0510310), wk = 0.0023148 k( 441) = ( -0.5000000 -0.0883883 -0.8675276), wk = 0.0023148 k( 442) = ( -0.5000000 -0.0883883 -0.7654655), wk = 0.0023148 k( 443) = ( -0.5000000 -0.0883883 -0.6634035), wk = 0.0023148 k( 444) = ( -0.5000000 0.0000000 -0.2041241), wk = 0.0023148 k( 445) = ( -0.5000000 0.0000000 -0.1020621), wk = 0.0023148 k( 446) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0011574 k( 447) = ( -0.5000000 0.0000000 0.3061862), wk = 0.0023148 k( 448) = ( -0.5000000 0.0000000 -0.8164966), wk = 0.0023148 k( 449) = ( -0.5000000 0.0000000 -0.7144345), wk = 0.0023148 k( 450) = ( -0.5000000 0.0000000 -0.6123724), wk = 0.0011574 k( 451) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0023148 k( 452) = ( -0.5000000 0.0883883 -0.0510310), wk = 0.0023148 k( 453) = ( -0.5000000 0.0883883 0.2551552), wk = 0.0023148 k( 454) = ( -0.5000000 0.0883883 0.3572173), wk = 0.0023148 k( 455) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0023148 k( 456) = ( -0.5000000 0.0883883 -0.6634035), wk = 0.0023148 k( 457) = ( -0.5000000 0.1767767 -0.1020621), wk = 0.0023148 k( 458) = ( -0.5000000 0.1767767 0.0000000), wk = 0.0011574 k( 459) = ( -0.5000000 0.1767767 0.2041241), wk = 0.0023148 k( 460) = ( -0.5000000 0.1767767 0.3061862), wk = 0.0023148 k( 461) = ( -0.5000000 0.1767767 0.4082483), wk = 0.0023148 k( 462) = ( -0.5000000 0.1767767 -0.7144345), wk = 0.0023148 k( 463) = ( -0.5000000 0.1767767 -0.6123724), wk = 0.0011574 k( 464) = ( -0.5000000 0.2651650 -0.0510310), wk = 0.0023148 k( 465) = ( -0.5000000 0.2651650 0.1530931), wk = 0.0023148 k( 466) = ( -0.5000000 0.2651650 0.2551552), wk = 0.0023148 k( 467) = ( -0.5000000 0.2651650 0.3572173), wk = 0.0023148 k( 468) = ( -0.5000000 0.2651650 0.4592793), wk = 0.0023148 k( 469) = ( -0.5000000 0.2651650 -0.6634035), wk = 0.0023148 k( 470) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0005787 k( 471) = ( -0.5000000 -0.7071068 -0.5103104), wk = 0.0011574 k( 472) = ( -0.5000000 -0.7071068 -0.4082483), wk = 0.0011574 k( 473) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0011574 k( 474) = ( -0.5000000 -0.7071068 -0.2041241), wk = 0.0011574 k( 475) = ( -0.5000000 -0.7071068 -0.1020621), wk = 0.0011574 k( 476) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0005787 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0005787 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0023148 k( 9) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0023148 k( 10) = ( 0.0000000 0.0833333 0.1666667), wk = 0.0023148 k( 11) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0023148 k( 12) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0023148 k( 13) = ( 0.0000000 0.0833333 0.4166667), wk = 0.0023148 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0023148 k( 15) = ( 0.0000000 0.1666667 0.0833333), wk = 0.0023148 k( 16) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0023148 k( 17) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0023148 k( 18) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0023148 k( 19) = ( 0.0000000 0.1666667 0.4166667), wk = 0.0011574 k( 20) = ( 0.0000000 0.1666667 -0.0833333), wk = 0.0011574 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0023148 k( 22) = ( 0.0000000 0.2500000 0.0833333), wk = 0.0023148 k( 23) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0023148 k( 24) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0023148 k( 25) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0023148 k( 26) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0023148 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0023148 k( 28) = ( 0.0000000 0.3333333 0.0833333), wk = 0.0023148 k( 29) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0023148 k( 30) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0023148 k( 31) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0011574 k( 32) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0023148 k( 33) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0011574 k( 34) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0023148 k( 35) = ( 0.0000000 0.4166667 0.0833333), wk = 0.0023148 k( 36) = ( 0.0000000 0.4166667 0.1666667), wk = 0.0023148 k( 37) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0023148 k( 38) = ( 0.0000000 0.4166667 -0.3333333), wk = 0.0023148 k( 39) = ( 0.0000000 0.4166667 -0.2500000), wk = 0.0023148 k( 40) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0011574 k( 41) = ( 0.0000000 -0.5000000 0.0833333), wk = 0.0023148 k( 42) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0023148 k( 43) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0011574 k( 44) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0023148 k( 45) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0023148 k( 46) = ( 0.0833333 -0.0000000 0.1666667), wk = 0.0023148 k( 47) = ( 0.0833333 -0.0000000 0.2500000), wk = 0.0023148 k( 48) = ( 0.0833333 -0.0000000 0.3333333), wk = 0.0023148 k( 49) = ( 0.0833333 -0.0000000 0.4166667), wk = 0.0023148 k( 50) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0023148 k( 51) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0023148 k( 52) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0023148 k( 53) = ( 0.0833333 0.0833333 0.2500000), wk = 0.0023148 k( 54) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0023148 k( 55) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0011574 k( 56) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0011574 k( 57) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0023148 k( 58) = ( 0.0833333 0.1666667 0.0833333), wk = 0.0023148 k( 59) = ( 0.0833333 0.1666667 0.1666667), wk = 0.0023148 k( 60) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0023148 k( 61) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0023148 k( 62) = ( 0.0833333 0.1666667 -0.1666667), wk = 0.0023148 k( 63) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0023148 k( 64) = ( 0.0833333 0.2500000 0.0833333), wk = 0.0023148 k( 65) = ( 0.0833333 0.2500000 0.1666667), wk = 0.0023148 k( 66) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0023148 k( 67) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0011574 k( 68) = ( 0.0833333 0.2500000 -0.2500000), wk = 0.0023148 k( 69) = ( 0.0833333 0.2500000 -0.1666667), wk = 0.0011574 k( 70) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0023148 k( 71) = ( 0.0833333 0.3333333 0.0833333), wk = 0.0023148 k( 72) = ( 0.0833333 0.3333333 0.1666667), wk = 0.0023148 k( 73) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0023148 k( 74) = ( 0.0833333 0.3333333 -0.3333333), wk = 0.0023148 k( 75) = ( 0.0833333 0.3333333 -0.2500000), wk = 0.0023148 k( 76) = ( 0.0833333 0.4166667 -0.0000000), wk = 0.0023148 k( 77) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0023148 k( 78) = ( 0.0833333 0.4166667 0.1666667), wk = 0.0023148 k( 79) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0011574 k( 80) = ( 0.0833333 0.4166667 -0.4166667), wk = 0.0023148 k( 81) = ( 0.0833333 0.4166667 -0.3333333), wk = 0.0023148 k( 82) = ( 0.0833333 0.4166667 -0.2500000), wk = 0.0011574 k( 83) = ( 0.0833333 -0.5000000 -0.0000000), wk = 0.0023148 k( 84) = ( 0.0833333 -0.5000000 0.0833333), wk = 0.0023148 k( 85) = ( 0.0833333 -0.5000000 0.1666667), wk = 0.0023148 k( 86) = ( 0.0833333 -0.5000000 -0.5000000), wk = 0.0023148 k( 87) = ( 0.0833333 -0.5000000 -0.4166667), wk = 0.0023148 k( 88) = ( 0.0833333 -0.5000000 -0.3333333), wk = 0.0023148 k( 89) = ( 0.0833333 -0.4166667 -0.0000000), wk = 0.0023148 k( 90) = ( 0.0833333 -0.4166667 0.0833333), wk = 0.0023148 k( 91) = ( 0.0833333 -0.4166667 0.1666667), wk = 0.0011574 k( 92) = ( 0.0833333 -0.4166667 0.4166667), wk = 0.0023148 k( 93) = ( 0.0833333 -0.4166667 -0.5000000), wk = 0.0023148 k( 94) = ( 0.0833333 -0.4166667 -0.4166667), wk = 0.0023148 k( 95) = ( 0.0833333 -0.4166667 -0.3333333), wk = 0.0011574 k( 96) = ( 0.0833333 -0.3333333 0.0000000), wk = 0.0023148 k( 97) = ( 0.0833333 -0.3333333 0.0833333), wk = 0.0023148 k( 98) = ( 0.0833333 -0.3333333 0.3333333), wk = 0.0023148 k( 99) = ( 0.0833333 -0.3333333 0.4166667), wk = 0.0023148 k( 100) = ( 0.0833333 -0.3333333 -0.5000000), wk = 0.0023148 k( 101) = ( 0.0833333 -0.3333333 -0.4166667), wk = 0.0023148 k( 102) = ( 0.0833333 -0.2500000 -0.0000000), wk = 0.0023148 k( 103) = ( 0.0833333 -0.2500000 0.0833333), wk = 0.0011574 k( 104) = ( 0.0833333 -0.2500000 0.2500000), wk = 0.0023148 k( 105) = ( 0.0833333 -0.2500000 0.3333333), wk = 0.0023148 k( 106) = ( 0.0833333 -0.2500000 0.4166667), wk = 0.0023148 k( 107) = ( 0.0833333 -0.2500000 -0.5000000), wk = 0.0023148 k( 108) = ( 0.0833333 -0.2500000 -0.4166667), wk = 0.0011574 k( 109) = ( 0.0833333 -0.1666667 -0.0000000), wk = 0.0023148 k( 110) = ( 0.0833333 -0.1666667 0.1666667), wk = 0.0023148 k( 111) = ( 0.0833333 -0.1666667 0.2500000), wk = 0.0023148 k( 112) = ( 0.0833333 -0.1666667 0.3333333), wk = 0.0023148 k( 113) = ( 0.0833333 -0.1666667 0.4166667), wk = 0.0023148 k( 114) = ( 0.0833333 -0.1666667 -0.5000000), wk = 0.0023148 k( 115) = ( 0.0833333 -0.0833333 -0.0000000), wk = 0.0011574 k( 116) = ( 0.0833333 -0.0833333 0.0833333), wk = 0.0023148 k( 117) = ( 0.0833333 -0.0833333 0.1666667), wk = 0.0023148 k( 118) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0023148 k( 119) = ( 0.0833333 -0.0833333 0.3333333), wk = 0.0023148 k( 120) = ( 0.0833333 -0.0833333 0.4166667), wk = 0.0023148 k( 121) = ( 0.0833333 -0.0833333 -0.5000000), wk = 0.0011574 k( 122) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0023148 k( 123) = ( 0.1666667 -0.0000000 0.0833333), wk = 0.0023148 k( 124) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0023148 k( 125) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0023148 k( 126) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0023148 k( 127) = ( 0.1666667 -0.0000000 0.4166667), wk = 0.0011574 k( 128) = ( 0.1666667 -0.0000000 -0.0833333), wk = 0.0011574 k( 129) = ( 0.1666667 0.0833333 -0.0000000), wk = 0.0023148 k( 130) = ( 0.1666667 0.0833333 0.0833333), wk = 0.0023148 k( 131) = ( 0.1666667 0.0833333 0.1666667), wk = 0.0023148 k( 132) = ( 0.1666667 0.0833333 0.2500000), wk = 0.0023148 k( 133) = ( 0.1666667 0.0833333 0.3333333), wk = 0.0023148 k( 134) = ( 0.1666667 0.0833333 -0.1666667), wk = 0.0023148 k( 135) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0023148 k( 136) = ( 0.1666667 0.1666667 0.0833333), wk = 0.0023148 k( 137) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0023148 k( 138) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0023148 k( 139) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0011574 k( 140) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0023148 k( 141) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0011574 k( 142) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0023148 k( 143) = ( 0.1666667 0.2500000 0.0833333), wk = 0.0023148 k( 144) = ( 0.1666667 0.2500000 0.1666667), wk = 0.0023148 k( 145) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0023148 k( 146) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0023148 k( 147) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0023148 k( 148) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0023148 k( 149) = ( 0.1666667 0.3333333 0.0833333), wk = 0.0023148 k( 150) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0023148 k( 151) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0011574 k( 152) = ( 0.1666667 0.3333333 -0.4166667), wk = 0.0023148 k( 153) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0023148 k( 154) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0011574 k( 155) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0023148 k( 156) = ( 0.1666667 0.4166667 0.0833333), wk = 0.0023148 k( 157) = ( 0.1666667 0.4166667 0.1666667), wk = 0.0023148 k( 158) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0023148 k( 159) = ( 0.1666667 0.4166667 -0.4166667), wk = 0.0023148 k( 160) = ( 0.1666667 0.4166667 -0.3333333), wk = 0.0023148 k( 161) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0023148 k( 162) = ( 0.1666667 -0.5000000 0.0833333), wk = 0.0023148 k( 163) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0011574 k( 164) = ( 0.1666667 -0.5000000 0.4166667), wk = 0.0023148 k( 165) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0023148 k( 166) = ( 0.1666667 -0.5000000 -0.4166667), wk = 0.0023148 k( 167) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0011574 k( 168) = ( 0.1666667 -0.4166667 -0.0000000), wk = 0.0023148 k( 169) = ( 0.1666667 -0.4166667 0.0833333), wk = 0.0023148 k( 170) = ( 0.1666667 -0.4166667 0.3333333), wk = 0.0023148 k( 171) = ( 0.1666667 -0.4166667 0.4166667), wk = 0.0023148 k( 172) = ( 0.1666667 -0.4166667 -0.5000000), wk = 0.0023148 k( 173) = ( 0.1666667 -0.4166667 -0.4166667), wk = 0.0023148 k( 174) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0023148 k( 175) = ( 0.1666667 -0.3333333 0.0833333), wk = 0.0011574 k( 176) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0023148 k( 177) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0023148 k( 178) = ( 0.1666667 -0.3333333 0.4166667), wk = 0.0023148 k( 179) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0023148 k( 180) = ( 0.1666667 -0.3333333 -0.4166667), wk = 0.0011574 k( 181) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0023148 k( 182) = ( 0.1666667 -0.2500000 0.1666667), wk = 0.0023148 k( 183) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0023148 k( 184) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0023148 k( 185) = ( 0.1666667 -0.2500000 0.4166667), wk = 0.0023148 k( 186) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0023148 k( 187) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0011574 k( 188) = ( 0.1666667 -0.1666667 0.0833333), wk = 0.0023148 k( 189) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0023148 k( 190) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0023148 k( 191) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0023148 k( 192) = ( 0.1666667 -0.1666667 0.4166667), wk = 0.0023148 k( 193) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0011574 k( 194) = ( 0.1666667 -0.0833333 -0.0000000), wk = 0.0023148 k( 195) = ( 0.1666667 -0.0833333 0.0833333), wk = 0.0023148 k( 196) = ( 0.1666667 -0.0833333 0.1666667), wk = 0.0023148 k( 197) = ( 0.1666667 -0.0833333 0.2500000), wk = 0.0023148 k( 198) = ( 0.1666667 -0.0833333 0.3333333), wk = 0.0023148 k( 199) = ( 0.1666667 -0.0833333 0.4166667), wk = 0.0023148 k( 200) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0023148 k( 201) = ( 0.2500000 -0.0000000 0.0833333), wk = 0.0023148 k( 202) = ( 0.2500000 -0.0000000 0.1666667), wk = 0.0023148 k( 203) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0023148 k( 204) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0023148 k( 205) = ( 0.2500000 -0.0000000 -0.1666667), wk = 0.0023148 k( 206) = ( 0.2500000 0.0833333 -0.0000000), wk = 0.0023148 k( 207) = ( 0.2500000 0.0833333 0.0833333), wk = 0.0023148 k( 208) = ( 0.2500000 0.0833333 0.1666667), wk = 0.0023148 k( 209) = ( 0.2500000 0.0833333 0.2500000), wk = 0.0023148 k( 210) = ( 0.2500000 0.0833333 0.3333333), wk = 0.0011574 k( 211) = ( 0.2500000 0.0833333 -0.2500000), wk = 0.0023148 k( 212) = ( 0.2500000 0.0833333 -0.1666667), wk = 0.0011574 k( 213) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0023148 k( 214) = ( 0.2500000 0.1666667 0.0833333), wk = 0.0023148 k( 215) = ( 0.2500000 0.1666667 0.1666667), wk = 0.0023148 k( 216) = ( 0.2500000 0.1666667 0.2500000), wk = 0.0023148 k( 217) = ( 0.2500000 0.1666667 -0.3333333), wk = 0.0023148 k( 218) = ( 0.2500000 0.1666667 -0.2500000), wk = 0.0023148 k( 219) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0023148 k( 220) = ( 0.2500000 0.2500000 0.0833333), wk = 0.0023148 k( 221) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0023148 k( 222) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0011574 k( 223) = ( 0.2500000 0.2500000 -0.4166667), wk = 0.0023148 k( 224) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0023148 k( 225) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0011574 k( 226) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0023148 k( 227) = ( 0.2500000 0.3333333 0.0833333), wk = 0.0023148 k( 228) = ( 0.2500000 0.3333333 0.1666667), wk = 0.0023148 k( 229) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0023148 k( 230) = ( 0.2500000 0.3333333 -0.4166667), wk = 0.0023148 k( 231) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0023148 k( 232) = ( 0.2500000 0.4166667 0.0000000), wk = 0.0023148 k( 233) = ( 0.2500000 0.4166667 0.0833333), wk = 0.0023148 k( 234) = ( 0.2500000 0.4166667 0.1666667), wk = 0.0011574 k( 235) = ( 0.2500000 0.4166667 0.4166667), wk = 0.0023148 k( 236) = ( 0.2500000 0.4166667 -0.5000000), wk = 0.0023148 k( 237) = ( 0.2500000 0.4166667 -0.4166667), wk = 0.0023148 k( 238) = ( 0.2500000 0.4166667 -0.3333333), wk = 0.0011574 k( 239) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0023148 k( 240) = ( 0.2500000 -0.5000000 0.0833333), wk = 0.0023148 k( 241) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0023148 k( 242) = ( 0.2500000 -0.5000000 0.4166667), wk = 0.0023148 k( 243) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0023148 k( 244) = ( 0.2500000 -0.5000000 -0.4166667), wk = 0.0023148 k( 245) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.0023148 k( 246) = ( 0.2500000 -0.4166667 0.0833333), wk = 0.0011574 k( 247) = ( 0.2500000 -0.4166667 0.2500000), wk = 0.0023148 k( 248) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0023148 k( 249) = ( 0.2500000 -0.4166667 0.4166667), wk = 0.0023148 k( 250) = ( 0.2500000 -0.4166667 -0.5000000), wk = 0.0023148 k( 251) = ( 0.2500000 -0.4166667 -0.4166667), wk = 0.0011574 k( 252) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0023148 k( 253) = ( 0.2500000 -0.3333333 0.1666667), wk = 0.0023148 k( 254) = ( 0.2500000 -0.3333333 0.2500000), wk = 0.0023148 k( 255) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0023148 k( 256) = ( 0.2500000 -0.3333333 0.4166667), wk = 0.0023148 k( 257) = ( 0.2500000 -0.3333333 -0.5000000), wk = 0.0023148 k( 258) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0011574 k( 259) = ( 0.2500000 -0.2500000 0.0833333), wk = 0.0023148 k( 260) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0023148 k( 261) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0023148 k( 262) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0023148 k( 263) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0023148 k( 264) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0011574 k( 265) = ( 0.2500000 -0.1666667 -0.0000000), wk = 0.0023148 k( 266) = ( 0.2500000 -0.1666667 0.0833333), wk = 0.0023148 k( 267) = ( 0.2500000 -0.1666667 0.1666667), wk = 0.0023148 k( 268) = ( 0.2500000 -0.1666667 0.2500000), wk = 0.0023148 k( 269) = ( 0.2500000 -0.1666667 0.3333333), wk = 0.0023148 k( 270) = ( 0.2500000 -0.1666667 0.4166667), wk = 0.0023148 k( 271) = ( 0.2500000 -0.0833333 -0.0000000), wk = 0.0023148 k( 272) = ( 0.2500000 -0.0833333 0.0833333), wk = 0.0023148 k( 273) = ( 0.2500000 -0.0833333 0.1666667), wk = 0.0023148 k( 274) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0023148 k( 275) = ( 0.2500000 -0.0833333 0.3333333), wk = 0.0023148 k( 276) = ( 0.2500000 -0.0833333 0.4166667), wk = 0.0011574 k( 277) = ( 0.2500000 -0.0833333 -0.0833333), wk = 0.0011574 k( 278) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0023148 k( 279) = ( 0.3333333 -0.0000000 0.0833333), wk = 0.0023148 k( 280) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0023148 k( 281) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0023148 k( 282) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0011574 k( 283) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0023148 k( 284) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0011574 k( 285) = ( 0.3333333 0.0833333 0.0000000), wk = 0.0023148 k( 286) = ( 0.3333333 0.0833333 0.0833333), wk = 0.0023148 k( 287) = ( 0.3333333 0.0833333 0.1666667), wk = 0.0023148 k( 288) = ( 0.3333333 0.0833333 0.2500000), wk = 0.0023148 k( 289) = ( 0.3333333 0.0833333 -0.3333333), wk = 0.0023148 k( 290) = ( 0.3333333 0.0833333 -0.2500000), wk = 0.0023148 k( 291) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0023148 k( 292) = ( 0.3333333 0.1666667 0.0833333), wk = 0.0023148 k( 293) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0023148 k( 294) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0011574 k( 295) = ( 0.3333333 0.1666667 -0.4166667), wk = 0.0023148 k( 296) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0023148 k( 297) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0011574 k( 298) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0023148 k( 299) = ( 0.3333333 0.2500000 0.0833333), wk = 0.0023148 k( 300) = ( 0.3333333 0.2500000 0.1666667), wk = 0.0023148 k( 301) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0023148 k( 302) = ( 0.3333333 0.2500000 -0.4166667), wk = 0.0023148 k( 303) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0023148 k( 304) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0023148 k( 305) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0023148 k( 306) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0011574 k( 307) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0023148 k( 308) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0023148 k( 309) = ( 0.3333333 0.3333333 -0.4166667), wk = 0.0023148 k( 310) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0011574 k( 311) = ( 0.3333333 0.4166667 -0.0000000), wk = 0.0023148 k( 312) = ( 0.3333333 0.4166667 0.0833333), wk = 0.0023148 k( 313) = ( 0.3333333 0.4166667 0.3333333), wk = 0.0023148 k( 314) = ( 0.3333333 0.4166667 0.4166667), wk = 0.0023148 k( 315) = ( 0.3333333 0.4166667 -0.5000000), wk = 0.0023148 k( 316) = ( 0.3333333 0.4166667 -0.4166667), wk = 0.0023148 k( 317) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0023148 k( 318) = ( 0.3333333 -0.5000000 0.0833333), wk = 0.0011574 k( 319) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0023148 k( 320) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0023148 k( 321) = ( 0.3333333 -0.5000000 0.4166667), wk = 0.0023148 k( 322) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0023148 k( 323) = ( 0.3333333 -0.5000000 -0.4166667), wk = 0.0011574 k( 324) = ( 0.3333333 -0.4166667 -0.0000000), wk = 0.0023148 k( 325) = ( 0.3333333 -0.4166667 0.1666667), wk = 0.0023148 k( 326) = ( 0.3333333 -0.4166667 0.2500000), wk = 0.0023148 k( 327) = ( 0.3333333 -0.4166667 0.3333333), wk = 0.0023148 k( 328) = ( 0.3333333 -0.4166667 0.4166667), wk = 0.0023148 k( 329) = ( 0.3333333 -0.4166667 -0.5000000), wk = 0.0023148 k( 330) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0011574 k( 331) = ( 0.3333333 -0.3333333 0.0833333), wk = 0.0023148 k( 332) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0023148 k( 333) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0023148 k( 334) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0023148 k( 335) = ( 0.3333333 -0.3333333 0.4166667), wk = 0.0023148 k( 336) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0011574 k( 337) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0023148 k( 338) = ( 0.3333333 -0.2500000 0.0833333), wk = 0.0023148 k( 339) = ( 0.3333333 -0.2500000 0.1666667), wk = 0.0023148 k( 340) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0023148 k( 341) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0023148 k( 342) = ( 0.3333333 -0.2500000 0.4166667), wk = 0.0023148 k( 343) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0023148 k( 344) = ( 0.3333333 -0.1666667 0.0833333), wk = 0.0023148 k( 345) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0023148 k( 346) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0023148 k( 347) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0023148 k( 348) = ( 0.3333333 -0.1666667 0.4166667), wk = 0.0011574 k( 349) = ( 0.3333333 -0.1666667 -0.0833333), wk = 0.0011574 k( 350) = ( 0.3333333 -0.0833333 -0.0000000), wk = 0.0023148 k( 351) = ( 0.3333333 -0.0833333 0.0833333), wk = 0.0023148 k( 352) = ( 0.3333333 -0.0833333 0.1666667), wk = 0.0023148 k( 353) = ( 0.3333333 -0.0833333 0.2500000), wk = 0.0023148 k( 354) = ( 0.3333333 -0.0833333 0.3333333), wk = 0.0023148 k( 355) = ( 0.3333333 -0.0833333 -0.1666667), wk = 0.0023148 k( 356) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0023148 k( 357) = ( 0.4166667 -0.0000000 0.0833333), wk = 0.0023148 k( 358) = ( 0.4166667 -0.0000000 0.1666667), wk = 0.0023148 k( 359) = ( 0.4166667 -0.0000000 0.2500000), wk = 0.0023148 k( 360) = ( 0.4166667 -0.0000000 -0.3333333), wk = 0.0023148 k( 361) = ( 0.4166667 -0.0000000 -0.2500000), wk = 0.0023148 k( 362) = ( 0.4166667 0.0833333 -0.0000000), wk = 0.0023148 k( 363) = ( 0.4166667 0.0833333 0.0833333), wk = 0.0023148 k( 364) = ( 0.4166667 0.0833333 0.1666667), wk = 0.0023148 k( 365) = ( 0.4166667 0.0833333 0.2500000), wk = 0.0011574 k( 366) = ( 0.4166667 0.0833333 -0.4166667), wk = 0.0023148 k( 367) = ( 0.4166667 0.0833333 -0.3333333), wk = 0.0023148 k( 368) = ( 0.4166667 0.0833333 -0.2500000), wk = 0.0011574 k( 369) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0023148 k( 370) = ( 0.4166667 0.1666667 0.0833333), wk = 0.0023148 k( 371) = ( 0.4166667 0.1666667 0.1666667), wk = 0.0023148 k( 372) = ( 0.4166667 0.1666667 -0.5000000), wk = 0.0023148 k( 373) = ( 0.4166667 0.1666667 -0.4166667), wk = 0.0023148 k( 374) = ( 0.4166667 0.1666667 -0.3333333), wk = 0.0023148 k( 375) = ( 0.4166667 0.2500000 0.0000000), wk = 0.0023148 k( 376) = ( 0.4166667 0.2500000 0.0833333), wk = 0.0023148 k( 377) = ( 0.4166667 0.2500000 0.1666667), wk = 0.0011574 k( 378) = ( 0.4166667 0.2500000 0.4166667), wk = 0.0023148 k( 379) = ( 0.4166667 0.2500000 -0.5000000), wk = 0.0023148 k( 380) = ( 0.4166667 0.2500000 -0.4166667), wk = 0.0023148 k( 381) = ( 0.4166667 0.2500000 -0.3333333), wk = 0.0011574 k( 382) = ( 0.4166667 0.3333333 -0.0000000), wk = 0.0023148 k( 383) = ( 0.4166667 0.3333333 0.0833333), wk = 0.0023148 k( 384) = ( 0.4166667 0.3333333 0.3333333), wk = 0.0023148 k( 385) = ( 0.4166667 0.3333333 0.4166667), wk = 0.0023148 k( 386) = ( 0.4166667 0.3333333 -0.5000000), wk = 0.0023148 k( 387) = ( 0.4166667 0.3333333 -0.4166667), wk = 0.0023148 k( 388) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0023148 k( 389) = ( 0.4166667 0.4166667 0.0833333), wk = 0.0011574 k( 390) = ( 0.4166667 0.4166667 0.2500000), wk = 0.0023148 k( 391) = ( 0.4166667 0.4166667 0.3333333), wk = 0.0023148 k( 392) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0023148 k( 393) = ( 0.4166667 0.4166667 -0.5000000), wk = 0.0023148 k( 394) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0011574 k( 395) = ( 0.4166667 -0.5000000 -0.0000000), wk = 0.0023148 k( 396) = ( 0.4166667 -0.5000000 0.1666667), wk = 0.0023148 k( 397) = ( 0.4166667 -0.5000000 0.2500000), wk = 0.0023148 k( 398) = ( 0.4166667 -0.5000000 0.3333333), wk = 0.0023148 k( 399) = ( 0.4166667 -0.5000000 0.4166667), wk = 0.0023148 k( 400) = ( 0.4166667 -0.5000000 -0.5000000), wk = 0.0023148 k( 401) = ( 0.4166667 -0.4166667 -0.0000000), wk = 0.0011574 k( 402) = ( 0.4166667 -0.4166667 0.0833333), wk = 0.0023148 k( 403) = ( 0.4166667 -0.4166667 0.1666667), wk = 0.0023148 k( 404) = ( 0.4166667 -0.4166667 0.2500000), wk = 0.0023148 k( 405) = ( 0.4166667 -0.4166667 0.3333333), wk = 0.0023148 k( 406) = ( 0.4166667 -0.4166667 0.4166667), wk = 0.0023148 k( 407) = ( 0.4166667 -0.4166667 -0.5000000), wk = 0.0011574 k( 408) = ( 0.4166667 -0.3333333 -0.0000000), wk = 0.0023148 k( 409) = ( 0.4166667 -0.3333333 0.0833333), wk = 0.0023148 k( 410) = ( 0.4166667 -0.3333333 0.1666667), wk = 0.0023148 k( 411) = ( 0.4166667 -0.3333333 0.2500000), wk = 0.0023148 k( 412) = ( 0.4166667 -0.3333333 0.3333333), wk = 0.0023148 k( 413) = ( 0.4166667 -0.3333333 0.4166667), wk = 0.0023148 k( 414) = ( 0.4166667 -0.2500000 -0.0000000), wk = 0.0023148 k( 415) = ( 0.4166667 -0.2500000 0.0833333), wk = 0.0023148 k( 416) = ( 0.4166667 -0.2500000 0.1666667), wk = 0.0023148 k( 417) = ( 0.4166667 -0.2500000 0.2500000), wk = 0.0023148 k( 418) = ( 0.4166667 -0.2500000 0.3333333), wk = 0.0023148 k( 419) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0011574 k( 420) = ( 0.4166667 -0.2500000 -0.0833333), wk = 0.0011574 k( 421) = ( 0.4166667 -0.1666667 -0.0000000), wk = 0.0023148 k( 422) = ( 0.4166667 -0.1666667 0.0833333), wk = 0.0023148 k( 423) = ( 0.4166667 -0.1666667 0.1666667), wk = 0.0023148 k( 424) = ( 0.4166667 -0.1666667 0.2500000), wk = 0.0023148 k( 425) = ( 0.4166667 -0.1666667 0.3333333), wk = 0.0023148 k( 426) = ( 0.4166667 -0.1666667 -0.1666667), wk = 0.0023148 k( 427) = ( 0.4166667 -0.0833333 -0.0000000), wk = 0.0023148 k( 428) = ( 0.4166667 -0.0833333 0.0833333), wk = 0.0023148 k( 429) = ( 0.4166667 -0.0833333 0.1666667), wk = 0.0023148 k( 430) = ( 0.4166667 -0.0833333 0.2500000), wk = 0.0023148 k( 431) = ( 0.4166667 -0.0833333 0.3333333), wk = 0.0011574 k( 432) = ( 0.4166667 -0.0833333 -0.2500000), wk = 0.0023148 k( 433) = ( 0.4166667 -0.0833333 -0.1666667), wk = 0.0011574 k( 434) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0011574 k( 435) = ( -0.5000000 0.0000000 0.0833333), wk = 0.0023148 k( 436) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0023148 k( 437) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0011574 k( 438) = ( -0.5000000 0.0833333 0.0000000), wk = 0.0023148 k( 439) = ( -0.5000000 0.0833333 0.0833333), wk = 0.0023148 k( 440) = ( -0.5000000 0.0833333 0.1666667), wk = 0.0023148 k( 441) = ( -0.5000000 0.0833333 -0.5000000), wk = 0.0023148 k( 442) = ( -0.5000000 0.0833333 -0.4166667), wk = 0.0023148 k( 443) = ( -0.5000000 0.0833333 -0.3333333), wk = 0.0023148 k( 444) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0023148 k( 445) = ( -0.5000000 0.1666667 0.0833333), wk = 0.0023148 k( 446) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0011574 k( 447) = ( -0.5000000 0.1666667 0.4166667), wk = 0.0023148 k( 448) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0023148 k( 449) = ( -0.5000000 0.1666667 -0.4166667), wk = 0.0023148 k( 450) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0011574 k( 451) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0023148 k( 452) = ( -0.5000000 0.2500000 0.0833333), wk = 0.0023148 k( 453) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0023148 k( 454) = ( -0.5000000 0.2500000 0.4166667), wk = 0.0023148 k( 455) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0023148 k( 456) = ( -0.5000000 0.2500000 -0.4166667), wk = 0.0023148 k( 457) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0023148 k( 458) = ( -0.5000000 0.3333333 0.0833333), wk = 0.0011574 k( 459) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0023148 k( 460) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0023148 k( 461) = ( -0.5000000 0.3333333 0.4166667), wk = 0.0023148 k( 462) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0023148 k( 463) = ( -0.5000000 0.3333333 -0.4166667), wk = 0.0011574 k( 464) = ( -0.5000000 0.4166667 0.0000000), wk = 0.0023148 k( 465) = ( -0.5000000 0.4166667 0.1666667), wk = 0.0023148 k( 466) = ( -0.5000000 0.4166667 0.2500000), wk = 0.0023148 k( 467) = ( -0.5000000 0.4166667 0.3333333), wk = 0.0023148 k( 468) = ( -0.5000000 0.4166667 0.4166667), wk = 0.0023148 k( 469) = ( -0.5000000 0.4166667 -0.5000000), wk = 0.0023148 k( 470) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0005787 k( 471) = ( -0.5000000 -0.5000000 0.0833333), wk = 0.0011574 k( 472) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0011574 k( 473) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0011574 k( 474) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0011574 k( 475) = ( -0.5000000 -0.5000000 0.4166667), wk = 0.0011574 k( 476) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0005787 Dense grid: 7803 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 22) NL pseudopotentials 0.02 Mb ( 38, 34) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 218) G-vector shells 0.00 Mb ( 66) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 76, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.09 Mb ( 729, 8) Initial potential from superposition of free atoms starting charge 13.99858, renormalised to 14.00000 Starting wfc are 20 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 19.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 13.9 secs total energy = -170.91045864 Ry Harris-Foulkes estimate = -171.55404930 Ry estimated scf accuracy < 0.84891514 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 2.9 total cpu time spent up to now is 25.8 secs total energy = -171.09718073 Ry Harris-Foulkes estimate = -171.53477752 Ry estimated scf accuracy < 0.88852218 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 34.9 secs total energy = -171.28861726 Ry Harris-Foulkes estimate = -171.29046530 Ry estimated scf accuracy < 0.00376705 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 2.2 total cpu time spent up to now is 45.7 secs total energy = -171.29050622 Ry Harris-Foulkes estimate = -171.29061273 Ry estimated scf accuracy < 0.00033226 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.8 total cpu time spent up to now is 53.4 secs total energy = -171.29051191 Ry Harris-Foulkes estimate = -171.29053087 Ry estimated scf accuracy < 0.00004645 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.9 secs total energy = -171.29051881 Ry Harris-Foulkes estimate = -171.29051884 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.2 total cpu time spent up to now is 71.5 secs total energy = -171.29051886 Ry Harris-Foulkes estimate = -171.29051886 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.9 total cpu time spent up to now is 80.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 959 PWs) bands (ev): -52.4436 -52.4436 -23.9804 -23.9804 -22.9785 -22.9785 -22.9785 -22.9785 11.2976 11.2976 18.1377 18.1377 18.1377 18.1377 18.1876 18.1876 20.1900 20.1900 20.1900 20.1900 40.8852 40.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1021 ( 963 PWs) bands (ev): -52.4317 -52.4317 -24.0065 -24.0065 -23.0236 -23.0236 -22.9872 -22.9872 11.5929 11.5929 18.0371 18.0371 18.1236 18.1236 18.3626 18.3626 20.0642 20.0642 20.2012 20.2012 40.1820 40.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 973 PWs) bands (ev): -52.4000 -52.4000 -24.0837 -24.0837 -23.1401 -23.1401 -23.0104 -23.0104 12.4197 12.4197 17.7313 17.7313 17.9934 17.9934 18.9270 18.9270 19.8681 19.8681 20.2315 20.2315 38.2662 38.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 991 PWs) bands (ev): -52.3584 -52.3584 -24.2032 -24.2032 -23.2833 -23.2833 -23.0403 -23.0403 13.5508 13.5508 17.3185 17.3185 17.8309 17.8309 19.7760 19.7760 19.8480 19.8480 20.2813 20.2813 35.5214 35.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 973 PWs) bands (ev): -52.3025 -52.3025 -24.3361 -24.3361 -23.4071 -23.4071 -23.0643 -23.0643 14.4413 14.4413 16.9565 16.9565 18.1840 18.1840 20.0267 20.0267 20.4026 20.4026 20.7897 20.7897 32.5269 32.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 985 PWs) bands (ev): -52.2718 -52.2718 -24.4438 -24.4438 -23.4899 -23.4899 -23.0814 -23.0814 14.6775 14.6775 16.6974 16.6974 19.3137 19.3137 20.1866 20.1866 20.4789 20.4789 21.5606 21.5606 29.9301 29.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 978 PWs) bands (ev): -52.2562 -52.2562 -24.4841 -24.4841 -23.5175 -23.5175 -23.0866 -23.0866 14.6739 14.6739 16.6140 16.6140 20.1088 20.1088 20.1845 20.1845 20.5256 20.5256 21.8991 21.8991 28.7750 28.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.0510 ( 963 PWs) bands (ev): -52.4317 -52.4317 -24.0065 -24.0065 -23.0236 -23.0236 -22.9872 -22.9872 11.5929 11.5929 18.0371 18.0371 18.1236 18.1236 18.3626 18.3626 20.0642 20.0642 20.2012 20.2012 40.1821 40.1821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.1531 ( 975 PWs) bands (ev): -52.4121 -52.4121 -24.0584 -24.0584 -23.1026 -23.1026 -23.0059 -23.0059 12.1565 12.1565 17.8807 17.8807 17.9542 17.9542 18.7719 18.7719 19.8693 19.8693 20.2406 20.2406 39.0780 39.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.2552 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.3572 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.4593 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.5613 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.1021 ( 973 PWs) bands (ev): -52.4000 -52.4000 -24.0837 -24.0837 -23.1401 -23.1401 -23.0104 -23.0104 12.4197 12.4197 17.7313 17.7313 17.9934 17.9934 18.9270 18.9270 19.8681 19.8681 20.2315 20.2315 38.2662 38.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.2041 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.3062 ( 984 PWs) bands (ev): -52.3315 -52.3315 -24.2559 -24.2559 -23.3336 -23.3336 -23.0802 -23.0802 14.2127 14.2127 17.2652 17.2652 17.3831 17.3831 19.6753 19.6753 20.4057 20.4057 20.6450 20.6450 35.4466 35.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.4082 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.5103 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.6124 ( 978 PWs) bands (ev): -52.2447 -52.2447 -24.4593 -24.4593 -23.5445 -23.5445 -23.1560 -23.1560 15.3159 15.3159 16.7049 16.7049 18.2767 18.2767 20.1096 20.1096 20.8318 20.8318 24.0252 24.0252 28.7199 28.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.0000 ( 975 PWs) bands (ev): -52.4121 -52.4121 -24.0584 -24.0584 -23.1026 -23.1026 -23.0059 -23.0059 12.1565 12.1565 17.8807 17.8807 17.9542 17.9542 18.7719 18.7719 19.8693 19.8693 20.2406 20.2406 39.0780 39.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.1531 ( 991 PWs) bands (ev): -52.3584 -52.3584 -24.2032 -24.2032 -23.2833 -23.2833 -23.0403 -23.0403 13.5508 13.5508 17.3185 17.3185 17.8309 17.8309 19.7760 19.7760 19.8480 19.8480 20.2813 20.2813 35.5214 35.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.2552 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.3572 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.4593 ( 976 PWs) bands (ev): -52.2555 -52.2555 -24.4137 -24.4137 -23.5142 -23.5142 -23.1684 -23.1684 15.7531 15.7531 16.6919 16.6919 17.4311 17.4311 19.9807 19.9807 20.6574 20.6574 23.5118 23.5118 31.4716 31.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.5613 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652-0.0510 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.2041 ( 973 PWs) bands (ev): -52.3025 -52.3025 -24.3361 -24.3361 -23.4071 -23.4071 -23.0643 -23.0643 14.4413 14.4413 16.9565 16.9565 18.1840 18.1840 20.0267 20.0267 20.4026 20.4026 20.7897 20.7897 32.5269 32.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.3062 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.4082 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.5103 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.6124 ( 967 PWs) bands (ev): -52.2278 -52.2278 -24.4385 -24.4385 -23.5875 -23.5875 -23.2124 -23.2124 16.1974 16.1974 16.9727 16.9727 16.9730 16.9730 20.4316 20.4316 20.4731 20.4731 27.5664 27.5664 27.5960 27.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536-0.1021 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536-0.0000 ( 984 PWs) bands (ev): -52.3315 -52.3315 -24.2559 -24.2559 -23.3336 -23.3336 -23.0802 -23.0802 14.2127 14.2127 17.2652 17.2652 17.3831 17.3831 19.6753 19.6753 20.4057 20.4057 20.6450 20.6450 35.4466 35.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419 0.2552 ( 985 PWs) bands (ev): -52.2718 -52.2718 -24.4438 -24.4438 -23.4899 -23.4899 -23.0814 -23.0814 14.6775 14.6775 16.6974 16.6974 19.3137 19.3137 20.1866 20.1866 20.4789 20.4789 21.5606 21.5606 29.9301 29.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419 0.3572 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419 0.4593 ( 978 PWs) bands (ev): -52.2447 -52.2447 -24.4593 -24.4593 -23.5445 -23.5445 -23.1560 -23.1560 15.3159 15.3159 16.7049 16.7049 18.2767 18.2767 20.1096 20.1096 20.8318 20.8318 24.0252 24.0252 28.7199 28.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419 0.5613 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419-0.1531 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419-0.0510 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 978 PWs) bands (ev): -52.2562 -52.2562 -24.4841 -24.4841 -23.5175 -23.5175 -23.0866 -23.0866 14.6739 14.6739 16.6140 16.6140 20.1088 20.1088 20.1845 20.1845 20.5256 20.5256 21.8991 21.8991 28.7750 28.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.2041 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.1021 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.0000 ( 976 PWs) bands (ev): -52.2555 -52.2555 -24.4137 -24.4137 -23.5142 -23.5142 -23.1684 -23.1684 15.7531 15.7531 16.6919 16.6919 17.4311 17.4311 19.9807 19.9807 20.6574 20.6574 23.5118 23.5118 31.4716 31.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.0510 ( 963 PWs) bands (ev): -52.4317 -52.4317 -24.0065 -24.0065 -23.0236 -23.0236 -22.9872 -22.9872 11.5929 11.5929 18.0371 18.0371 18.1236 18.1236 18.3626 18.3626 20.0642 20.0642 20.2012 20.2012 40.1821 40.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.1531 ( 975 PWs) bands (ev): -52.4121 -52.4121 -24.0584 -24.0584 -23.1026 -23.1026 -23.0059 -23.0059 12.1565 12.1565 17.8807 17.8807 17.9542 17.9542 18.7719 18.7719 19.8693 19.8693 20.2406 20.2406 39.0780 39.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.2552 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.3572 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.4593 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.5613 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.1021 ( 975 PWs) bands (ev): -52.4121 -52.4121 -24.0584 -24.0584 -23.1026 -23.1026 -23.0059 -23.0059 12.1565 12.1565 17.8807 17.8807 17.9542 17.9542 18.7719 18.7719 19.8693 19.8693 20.2406 20.2406 39.0780 39.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.2041 ( 983 PWs) bands (ev): -52.3840 -52.3840 -24.1342 -24.1342 -23.2007 -23.2007 -23.0241 -23.0241 12.9387 12.9387 17.5701 17.5701 17.5779 17.5779 19.5490 19.5490 20.0489 20.0489 20.0777 20.0777 38.0642 38.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.3062 ( 976 PWs) bands (ev): -52.3379 -52.3379 -24.2402 -24.2402 -23.3127 -23.3127 -23.0625 -23.0625 14.0495 14.0495 17.1756 17.1756 17.3091 17.3091 20.0136 20.0136 20.2581 20.2581 20.5882 20.5882 35.5924 35.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.4082 ( 971 PWs) bands (ev): -52.2925 -52.2925 -24.3488 -24.3488 -23.4192 -23.4192 -23.1015 -23.1015 14.9624 14.9624 16.8404 16.8404 17.4699 17.4699 20.1142 20.1142 20.4102 20.4102 21.7854 21.7854 32.6699 32.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.5103 ( 981 PWs) bands (ev): -52.2649 -52.2649 -24.4299 -24.4299 -23.4979 -23.4979 -23.1289 -23.1289 15.1635 15.1635 16.6112 16.6112 18.3408 18.3408 20.2264 20.2264 20.5017 20.5017 22.9400 22.9400 29.9981 29.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.6124 ( 990 PWs) bands (ev): -52.2568 -52.2568 -24.4600 -24.4600 -23.5272 -23.5272 -23.1386 -23.1386 15.1376 15.1376 16.5366 16.5366 18.8592 18.8592 20.2621 20.2621 20.5189 20.5189 23.5745 23.5745 28.7315 28.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179-0.0000 ( 971 PWs) bands (ev): -52.4219 -52.4219 -24.0313 -24.0313 -23.0473 -23.0473 -23.0174 -23.0174 11.8811 11.8811 18.1077 18.1077 18.1391 18.1391 18.3592 18.3592 19.7697 19.7697 20.3413 20.3413 39.5050 39.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.1531 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.2552 ( 976 PWs) bands (ev): -52.3379 -52.3379 -24.2402 -24.2402 -23.3127 -23.3127 -23.0625 -23.0625 14.0495 14.0495 17.1756 17.1756 17.3091 17.3091 20.0136 20.0136 20.2581 20.2581 20.5882 20.5882 35.5924 35.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.3572 ( 976 PWs) bands (ev): -52.3002 -52.3002 -24.3294 -24.3294 -23.3984 -23.3984 -23.1140 -23.1140 15.1210 15.1210 16.8877 16.8877 16.9689 16.9689 20.1136 20.1136 20.3940 20.3940 21.8668 21.8668 34.0954 34.0955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.4593 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.5613 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062-0.0510 ( 981 PWs) bands (ev): -52.3914 -52.3914 -24.1038 -24.1038 -23.1545 -23.1545 -23.0480 -23.0480 12.6861 12.6861 17.8927 17.8927 18.0424 18.0424 18.8732 18.8732 19.4065 19.4065 20.4698 20.4698 38.1508 38.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.2041 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.3062 ( 971 PWs) bands (ev): -52.2925 -52.2925 -24.3488 -24.3488 -23.4192 -23.4192 -23.1015 -23.1015 14.9624 14.9624 16.8404 16.8404 17.4699 17.4699 20.1142 20.1142 20.4102 20.4102 21.7854 21.7854 32.6699 32.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.4082 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.5103 ( 978 PWs) bands (ev): -52.2486 -52.2486 -24.4170 -24.4170 -23.5239 -23.5239 -23.2198 -23.2198 16.0538 16.0538 16.6777 16.6777 17.2850 17.2850 20.3453 20.3453 20.5695 20.5695 25.0940 25.0940 30.2278 30.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.6124 ( 969 PWs) bands (ev): -52.2381 -52.2381 -24.4194 -24.4194 -23.5436 -23.5436 -23.2413 -23.2413 16.0826 16.0826 16.7392 16.7392 17.3681 17.3681 20.4337 20.4337 20.5671 20.5671 26.6023 26.6023 28.5690 28.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946-0.1021 ( 983 PWs) bands (ev): -52.3445 -52.3445 -24.2154 -24.2154 -23.2946 -23.2946 -23.0770 -23.0770 13.7872 13.7872 17.5286 17.5286 17.7998 17.7998 19.4043 19.4043 19.7352 19.7352 20.6021 20.6021 35.6873 35.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946-0.0000 ( 984 PWs) bands (ev): -52.3523 -52.3523 -24.1893 -24.1893 -23.2599 -23.2599 -23.0944 -23.0944 13.6251 13.6251 17.7674 17.7674 17.8415 17.8415 19.1086 19.1086 19.4847 19.4847 20.6776 20.6776 36.8864 36.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830 0.2552 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830 0.3572 ( 981 PWs) bands (ev): -52.2649 -52.2649 -24.4299 -24.4299 -23.4979 -23.4979 -23.1289 -23.1289 15.1635 15.1635 16.6112 16.6112 18.3408 18.3408 20.2264 20.2264 20.5017 20.5017 22.9400 22.9400 29.9981 29.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830 0.4593 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830 0.5613 ( 969 PWs) bands (ev): -52.2381 -52.2381 -24.4194 -24.4194 -23.5436 -23.5436 -23.2413 -23.2413 16.0826 16.0826 16.7392 16.7392 17.3681 17.3681 20.4337 20.4337 20.5671 20.5671 26.6023 26.6023 28.5690 28.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830-0.1531 ( 981 PWs) bands (ev): -52.2958 -52.2958 -24.3418 -24.3418 -23.4192 -23.4192 -23.1015 -23.1015 14.6585 14.6585 17.1809 17.1809 17.8477 17.8477 19.7225 19.7225 20.7179 20.7179 20.8365 20.8365 32.6751 32.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830-0.0510 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.3062 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.4082 ( 990 PWs) bands (ev): -52.2568 -52.2568 -24.4600 -24.4600 -23.5272 -23.5272 -23.1386 -23.1386 15.1376 15.1376 16.5366 16.5366 18.8592 18.8592 20.2621 20.2621 20.5189 20.5189 23.5745 23.5745 28.7315 28.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.5103 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.6124 ( 978 PWs) bands (ev): -52.2486 -52.2486 -24.4170 -24.4170 -23.5239 -23.5239 -23.2198 -23.2198 16.0538 16.0538 16.6777 16.6777 17.2850 17.2850 20.3453 20.3453 20.5695 20.5695 25.0940 25.0940 30.2278 30.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714-0.2041 ( 981 PWs) bands (ev): -52.2611 -52.2611 -24.4426 -24.4426 -23.5014 -23.5014 -23.1178 -23.1178 14.8894 14.8894 16.9298 16.9298 18.4138 18.4138 19.9337 19.9337 21.4660 21.4660 21.5488 21.5488 30.0030 30.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714-0.1021 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714-0.0000 ( 973 PWs) bands (ev): -52.2623 -52.2623 -24.3821 -24.3821 -23.4774 -23.4774 -23.1758 -23.1758 15.4575 15.4575 16.8374 16.8374 17.7043 17.7043 19.4639 19.4639 20.7194 20.7194 22.2349 22.2349 33.0794 33.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.2552 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.1531 ( 981 PWs) bands (ev): -52.2649 -52.2649 -24.4299 -24.4299 -23.4979 -23.4979 -23.1289 -23.1289 15.1635 15.1635 16.6112 16.6112 18.3408 18.3408 20.2264 20.2264 20.5017 20.5017 22.9400 22.9400 29.9981 29.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.0510 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.8675 ( 984 PWs) bands (ev): -52.2498 -52.2498 -24.4815 -24.4815 -23.5299 -23.5299 -23.1234 -23.1234 14.8760 14.8760 16.8395 16.8395 18.7369 18.7369 19.9335 19.9335 21.8649 21.8649 22.0436 22.0436 28.7584 28.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.7655 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.6634 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125-0.2041 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125-0.1021 ( 971 PWs) bands (ev): -52.2925 -52.2925 -24.3488 -24.3488 -23.4192 -23.4192 -23.1015 -23.1015 14.9624 14.9624 16.8404 16.8404 17.4699 17.4699 20.1142 20.1142 20.4102 20.4102 21.7854 21.7854 32.6699 32.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125 0.0000 ( 976 PWs) bands (ev): -52.3002 -52.3002 -24.3294 -24.3294 -23.3984 -23.3984 -23.1140 -23.1140 15.1210 15.1210 16.8877 16.8877 16.9689 16.9689 20.1136 20.1136 20.3940 20.3940 21.8668 21.8668 34.0954 34.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125 0.3062 ( 981 PWs) bands (ev): -52.2611 -52.2611 -24.4426 -24.4426 -23.5014 -23.5014 -23.1178 -23.1178 14.8894 14.8894 16.9298 16.9298 18.4138 18.4138 19.9337 19.9337 21.4660 21.4660 21.5488 21.5488 30.0030 30.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125-0.8165 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125-0.7144 ( 977 PWs) bands (ev): -52.2244 -52.2244 -24.4638 -24.4638 -23.5820 -23.5820 -23.2122 -23.2122 15.7758 15.7758 17.0395 17.0395 17.2839 17.2839 19.9195 19.9195 21.0437 21.0437 25.2099 25.2099 28.7115 28.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125-0.6124 ( 973 PWs) bands (ev): -52.2173 -52.2173 -24.4582 -24.4582 -23.6009 -23.6009 -23.2292 -23.2292 16.3948 16.3948 16.5536 16.5536 17.0838 17.0838 20.2175 20.2175 20.7202 20.7202 26.2513 26.2513 29.0148 29.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241-0.1531 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241-0.0510 ( 976 PWs) bands (ev): -52.3379 -52.3379 -24.2402 -24.2402 -23.3127 -23.3127 -23.0625 -23.0625 14.0495 14.0495 17.1756 17.1756 17.3091 17.3091 20.0136 20.0136 20.2581 20.2581 20.5882 20.5882 35.5924 35.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241 0.2552 ( 981 PWs) bands (ev): -52.2958 -52.2958 -24.3418 -24.3418 -23.4192 -23.4192 -23.1015 -23.1015 14.6585 14.6585 17.1809 17.1809 17.8477 17.8477 19.7225 19.7225 20.7179 20.7179 20.8365 20.8365 32.6751 32.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241 0.3572 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241-0.7655 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241-0.6634 ( 973 PWs) bands (ev): -52.2173 -52.2173 -24.4582 -24.4582 -23.6009 -23.6009 -23.2292 -23.2292 16.3948 16.3948 16.5536 16.5536 17.0838 17.0838 20.2175 20.2175 20.7202 20.7202 26.2513 26.2513 29.0148 29.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357-0.1021 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357 0.0000 ( 983 PWs) bands (ev): -52.3840 -52.3840 -24.1342 -24.1342 -23.2007 -23.2007 -23.0241 -23.0241 12.9387 12.9387 17.5701 17.5701 17.5779 17.5779 19.5490 19.5490 20.0489 20.0489 20.0777 20.0777 38.0642 38.0644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357 0.2041 ( 983 PWs) bands (ev): -52.3445 -52.3445 -24.2154 -24.2154 -23.2946 -23.2946 -23.0770 -23.0770 13.7872 13.7872 17.5286 17.5286 17.7998 17.7998 19.4043 19.4043 19.7352 19.7352 20.6021 20.6021 35.6873 35.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357 0.3062 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357 0.4082 ( 973 PWs) bands (ev): -52.2623 -52.2623 -24.3821 -24.3821 -23.4774 -23.4774 -23.1758 -23.1758 15.4575 15.4575 16.8374 16.8374 17.7043 17.7043 19.4639 19.4639 20.7194 20.7194 22.2349 22.2349 33.0794 33.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357-0.7144 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357-0.6124 ( 977 PWs) bands (ev): -52.2244 -52.2244 -24.4638 -24.4638 -23.5820 -23.5820 -23.2122 -23.2122 15.7758 15.7758 17.0395 17.0395 17.2839 17.2839 19.9195 19.9195 21.0437 21.0437 25.2099 25.2099 28.7115 28.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473-0.0510 ( 975 PWs) bands (ev): -52.4121 -52.4121 -24.0584 -24.0584 -23.1026 -23.1026 -23.0059 -23.0059 12.1565 12.1565 17.8807 17.8807 17.9542 17.9542 18.7719 18.7719 19.8693 19.8693 20.2406 20.2406 39.0780 39.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473 0.1531 ( 981 PWs) bands (ev): -52.3914 -52.3914 -24.1038 -24.1038 -23.1545 -23.1545 -23.0480 -23.0480 12.6861 12.6861 17.8927 17.8927 18.0424 18.0424 18.8732 18.8732 19.4065 19.4065 20.4698 20.4698 38.1508 38.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473 0.2552 ( 984 PWs) bands (ev): -52.3523 -52.3523 -24.1893 -24.1893 -23.2599 -23.2599 -23.0944 -23.0944 13.6251 13.6251 17.7674 17.7674 17.8415 17.8415 19.1086 19.1086 19.4847 19.4847 20.6776 20.6776 36.8864 36.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473 0.3572 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473 0.4593 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473-0.6634 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589-0.0000 ( 963 PWs) bands (ev): -52.4317 -52.4317 -24.0065 -24.0065 -23.0236 -23.0236 -22.9872 -22.9872 11.5929 11.5929 18.0371 18.0371 18.1236 18.1236 18.3626 18.3626 20.0642 20.0642 20.2012 20.2012 40.1821 40.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.1021 ( 971 PWs) bands (ev): -52.4219 -52.4219 -24.0313 -24.0313 -23.0473 -23.0473 -23.0174 -23.0174 11.8811 11.8811 18.1077 18.1077 18.1391 18.1391 18.3592 18.3592 19.7697 19.7697 20.3413 20.3413 39.5050 39.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.2041 ( 981 PWs) bands (ev): -52.3914 -52.3914 -24.1038 -24.1038 -23.1545 -23.1545 -23.0480 -23.0480 12.6861 12.6861 17.8927 17.8927 18.0424 18.0424 18.8732 18.8732 19.4065 19.4065 20.4698 20.4698 38.1508 38.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.3062 ( 983 PWs) bands (ev): -52.3445 -52.3445 -24.2154 -24.2154 -23.2946 -23.2946 -23.0770 -23.0770 13.7872 13.7872 17.5286 17.5286 17.7998 17.7998 19.4043 19.4043 19.7352 19.7352 20.6021 20.6021 35.6873 35.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.4082 ( 981 PWs) bands (ev): -52.2958 -52.2958 -24.3418 -24.3418 -23.4192 -23.4192 -23.1015 -23.1015 14.6585 14.6585 17.1809 17.1809 17.8477 17.8477 19.7225 19.7225 20.7179 20.7179 20.8365 20.8365 32.6751 32.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.5103 ( 981 PWs) bands (ev): -52.2611 -52.2611 -24.4426 -24.4426 -23.5014 -23.5014 -23.1178 -23.1178 14.8894 14.8894 16.9298 16.9298 18.4138 18.4138 19.9337 19.9337 21.4660 21.4660 21.5488 21.5488 30.0030 30.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589-0.6124 ( 984 PWs) bands (ev): -52.2498 -52.2498 -24.4815 -24.4815 -23.5299 -23.5299 -23.1234 -23.1234 14.8760 14.8760 16.8395 16.8395 18.7369 18.7369 19.9335 19.9335 21.8649 21.8649 22.0436 22.0436 28.7584 28.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.1021 ( 973 PWs) bands (ev): -52.4000 -52.4000 -24.0837 -24.0837 -23.1401 -23.1401 -23.0104 -23.0104 12.4197 12.4197 17.7313 17.7313 17.9934 17.9934 18.9270 18.9270 19.8681 19.8681 20.2315 20.2315 38.2662 38.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.2041 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.3062 ( 984 PWs) bands (ev): -52.3315 -52.3315 -24.2559 -24.2559 -23.3336 -23.3336 -23.0802 -23.0802 14.2127 14.2127 17.2652 17.2652 17.3831 17.3831 19.6753 19.6753 20.4057 20.4057 20.6450 20.6450 35.4466 35.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.4082 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.5103 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.6124 ( 978 PWs) bands (ev): -52.2447 -52.2447 -24.4593 -24.4593 -23.5445 -23.5445 -23.1560 -23.1560 15.3159 15.3159 16.7049 16.7049 18.2767 18.2767 20.1096 20.1096 20.8318 20.8318 24.0252 24.0252 28.7199 28.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589-0.0000 ( 975 PWs) bands (ev): -52.4121 -52.4121 -24.0584 -24.0584 -23.1026 -23.1026 -23.0059 -23.0059 12.1565 12.1565 17.8807 17.8807 17.9542 17.9542 18.7719 18.7719 19.8693 19.8693 20.2406 20.2406 39.0780 39.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.1531 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.2552 ( 976 PWs) bands (ev): -52.3379 -52.3379 -24.2402 -24.2402 -23.3127 -23.3127 -23.0625 -23.0625 14.0495 14.0495 17.1756 17.1756 17.3091 17.3091 20.0136 20.0136 20.2581 20.2581 20.5882 20.5882 35.5924 35.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.3572 ( 976 PWs) bands (ev): -52.3002 -52.3002 -24.3294 -24.3294 -23.3984 -23.3984 -23.1140 -23.1140 15.1210 15.1210 16.8877 16.8877 16.9689 16.9689 20.1136 20.1136 20.3940 20.3940 21.8668 21.8668 34.0954 34.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.4593 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.5613 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473-0.0510 ( 981 PWs) bands (ev): -52.3914 -52.3914 -24.1038 -24.1038 -23.1545 -23.1545 -23.0480 -23.0480 12.6861 12.6861 17.8927 17.8927 18.0424 18.0424 18.8732 18.8732 19.4065 19.4065 20.4698 20.4698 38.1508 38.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.2041 ( 984 PWs) bands (ev): -52.3315 -52.3315 -24.2559 -24.2559 -23.3336 -23.3336 -23.0802 -23.0802 14.2127 14.2127 17.2652 17.2652 17.3831 17.3831 19.6753 19.6753 20.4057 20.4057 20.6450 20.6450 35.4466 35.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.3062 ( 976 PWs) bands (ev): -52.3002 -52.3002 -24.3294 -24.3294 -23.3984 -23.3984 -23.1140 -23.1140 15.1210 15.1210 16.8877 16.8877 16.9689 16.9689 20.1136 20.1136 20.3940 20.3940 21.8668 21.8668 34.0954 34.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.4082 ( 977 PWs) bands (ev): -52.2726 -52.2726 -24.3831 -24.3831 -23.4533 -23.4533 -23.1807 -23.1807 16.1329 16.1329 16.6387 16.6387 16.6484 16.6484 20.3761 20.3761 20.4117 20.4117 23.3499 23.3499 32.9800 32.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.5103 ( 980 PWs) bands (ev): -52.2530 -52.2530 -24.4076 -24.4076 -23.4955 -23.4955 -23.2434 -23.2434 16.2539 16.2539 16.5235 16.5235 17.1678 17.1678 20.4441 20.4441 20.5293 20.5293 24.9977 24.9977 30.4851 30.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.6124 ( 968 PWs) bands (ev): -52.2412 -52.2412 -24.4119 -24.4119 -23.5117 -23.5117 -23.2681 -23.2681 16.1713 16.1713 16.4889 16.4889 17.5453 17.5453 20.4839 20.4839 20.5742 20.5742 26.2577 26.2577 28.8052 28.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357-0.1021 ( 984 PWs) bands (ev): -52.3523 -52.3523 -24.1893 -24.1893 -23.2599 -23.2599 -23.0944 -23.0944 13.6251 13.6251 17.7674 17.7674 17.8415 17.8415 19.1086 19.1086 19.4847 19.4847 20.6776 20.6776 36.8864 36.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357-0.0000 ( 988 PWs) bands (ev): -52.3614 -52.3614 -24.1628 -24.1628 -23.2101 -23.2101 -23.1256 -23.1256 13.4216 13.4216 18.1758 18.1758 18.2107 18.2107 18.6459 18.6459 18.9272 18.9272 20.7445 20.7445 37.7551 37.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241 0.2552 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241 0.3572 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241 0.4593 ( 980 PWs) bands (ev): -52.2530 -52.2530 -24.4076 -24.4076 -23.4955 -23.4955 -23.2434 -23.2434 16.2539 16.2539 16.5235 16.5235 17.1678 17.1678 20.4441 20.4441 20.5293 20.5293 24.9977 24.9977 30.4851 30.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241 0.5613 ( 968 PWs) bands (ev): -52.2396 -52.2396 -24.4005 -24.4005 -23.4929 -23.4929 -23.3146 -23.3146 16.3925 16.3925 16.7279 16.7279 17.0843 17.0843 20.5296 20.5296 20.5767 20.5767 27.0172 27.0172 29.4410 29.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241-0.1531 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241-0.0510 ( 983 PWs) bands (ev): -52.3146 -52.3146 -24.2546 -24.2546 -23.3270 -23.3270 -23.1730 -23.1730 14.4054 14.4054 17.7228 17.7228 18.0727 18.0727 18.7317 18.7317 19.6280 19.6280 21.0232 21.0232 36.1848 36.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.3062 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.4082 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.5103 ( 968 PWs) bands (ev): -52.2412 -52.2412 -24.4119 -24.4119 -23.5117 -23.5117 -23.2681 -23.2681 16.1713 16.1713 16.4889 16.4889 17.5453 17.5453 20.4839 20.4839 20.5742 20.5742 26.2577 26.2577 28.8052 28.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.6124 ( 968 PWs) bands (ev): -52.2396 -52.2396 -24.4005 -24.4005 -23.4929 -23.4929 -23.3146 -23.3146 16.3925 16.3925 16.7279 16.7279 17.0843 17.0843 20.5296 20.5296 20.5767 20.5767 27.0172 27.0172 29.4410 29.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125-0.2041 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125-0.1021 ( 980 PWs) bands (ev): -52.2689 -52.2689 -24.3602 -24.3602 -23.4471 -23.4471 -23.1999 -23.1999 15.1926 15.1926 17.2177 17.2177 17.8010 17.8010 19.2316 19.2316 20.6060 20.6060 21.6126 21.6126 33.1441 33.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125-0.0000 ( 981 PWs) bands (ev): -52.2712 -52.2712 -24.3397 -24.3397 -23.4246 -23.4246 -23.2305 -23.2305 15.2202 15.2202 17.0903 17.0903 18.2056 18.2056 18.9179 18.9179 20.2687 20.2687 21.6200 21.6200 34.9251 34.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009 0.3572 ( 978 PWs) bands (ev): -52.2447 -52.2447 -24.4593 -24.4593 -23.5445 -23.5445 -23.1560 -23.1560 15.3159 15.3159 16.7049 16.7049 18.2767 18.2767 20.1096 20.1096 20.8318 20.8318 24.0252 24.0252 28.7199 28.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009 0.4593 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009 0.5613 ( 980 PWs) bands (ev): -52.2530 -52.2530 -24.4076 -24.4076 -23.4955 -23.4955 -23.2434 -23.2434 16.2539 16.2539 16.5235 16.5235 17.1678 17.1678 20.4441 20.4441 20.5293 20.5293 24.9977 24.9977 30.4851 30.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009-0.2552 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009-0.1531 ( 978 PWs) bands (ev): -52.2355 -52.2355 -24.4454 -24.4454 -23.5292 -23.5292 -23.2149 -23.2149 15.3793 15.3793 17.2626 17.2626 17.5958 17.5958 19.4479 19.4479 21.4541 21.4541 22.8632 22.8632 30.2497 30.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009-0.0510 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.2041 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.1021 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714 0.0000 ( 977 PWs) bands (ev): -52.2726 -52.2726 -24.3831 -24.3831 -23.4533 -23.4533 -23.1807 -23.1807 16.1329 16.1329 16.6387 16.6387 16.6484 16.6484 20.3761 20.3761 20.4117 20.4117 23.3499 23.3499 32.9800 32.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714 0.3062 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.8165 ( 974 PWs) bands (ev): -52.2216 -52.2216 -24.4779 -24.4779 -23.5576 -23.5576 -23.2196 -23.2196 15.3424 15.3424 17.3963 17.3963 17.5274 17.5274 19.4501 19.4501 21.8065 21.8065 23.8557 23.8557 28.7479 28.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.7144 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.6124 ( 985 PWs) bands (ev): -52.2095 -52.2095 -24.4643 -24.4643 -23.5834 -23.5834 -23.2933 -23.2933 16.1112 16.1112 16.2197 16.2197 17.7785 17.7785 19.9134 19.9134 21.0241 21.0241 24.9899 24.9899 30.7026 30.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830-0.1531 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830-0.0510 ( 976 PWs) bands (ev): -52.3002 -52.3002 -24.3294 -24.3294 -23.3984 -23.3984 -23.1140 -23.1140 15.1210 15.1210 16.8877 16.8877 16.9689 16.9689 20.1136 20.1136 20.3940 20.3940 21.8668 21.8668 34.0954 34.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830 0.2552 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830 0.3572 ( 978 PWs) bands (ev): -52.2355 -52.2355 -24.4454 -24.4454 -23.5292 -23.5292 -23.2149 -23.2149 15.3793 15.3793 17.2626 17.2626 17.5958 17.5958 19.4479 19.4479 21.4541 21.4541 22.8632 22.8632 30.2497 30.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830-0.7655 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830-0.6634 ( 970 PWs) bands (ev): -52.1941 -52.1941 -24.4785 -24.4785 -23.6089 -23.6089 -23.3019 -23.3019 16.0341 16.0341 16.3851 16.3851 17.5604 17.5604 20.2418 20.2418 21.0356 21.0356 26.8075 26.8075 28.7453 28.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946-0.1021 ( 984 PWs) bands (ev): -52.3315 -52.3315 -24.2559 -24.2559 -23.3336 -23.3336 -23.0802 -23.0802 14.2127 14.2127 17.2652 17.2652 17.3831 17.3831 19.6753 19.6753 20.4057 20.4057 20.6450 20.6450 35.4466 35.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.0000 ( 976 PWs) bands (ev): -52.3379 -52.3379 -24.2402 -24.2402 -23.3127 -23.3127 -23.0625 -23.0625 14.0495 14.0495 17.1756 17.1756 17.3091 17.3091 20.0136 20.0136 20.2581 20.2581 20.5882 20.5882 35.5924 35.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.2041 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.3062 ( 980 PWs) bands (ev): -52.2689 -52.2689 -24.3602 -24.3602 -23.4471 -23.4471 -23.1999 -23.1999 15.1926 15.1926 17.2177 17.2177 17.8010 17.8010 19.2316 19.2316 20.6060 20.6060 21.6126 21.6126 33.1441 33.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.4082 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946-0.7144 ( 985 PWs) bands (ev): -52.2095 -52.2095 -24.4643 -24.4643 -23.5834 -23.5834 -23.2933 -23.2933 16.1112 16.1112 16.2197 16.2197 17.7785 17.7785 19.9134 19.9134 21.0241 21.0241 24.9899 24.9899 30.7026 30.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946-0.6124 ( 970 PWs) bands (ev): -52.1941 -52.1941 -24.4785 -24.4785 -23.6089 -23.6089 -23.3019 -23.3019 16.0341 16.0341 16.3851 16.3851 17.5604 17.5604 20.2418 20.2418 21.0356 21.0356 26.8075 26.8075 28.7453 28.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062-0.0510 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062 0.1531 ( 984 PWs) bands (ev): -52.3523 -52.3523 -24.1893 -24.1893 -23.2599 -23.2599 -23.0944 -23.0944 13.6251 13.6251 17.7674 17.7674 17.8415 17.8415 19.1086 19.1086 19.4847 19.4847 20.6776 20.6776 36.8864 36.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062 0.2552 ( 983 PWs) bands (ev): -52.3146 -52.3146 -24.2546 -24.2546 -23.3270 -23.3270 -23.1730 -23.1730 14.4054 14.4054 17.7228 17.7228 18.0727 18.0727 18.7317 18.7317 19.6280 19.6280 21.0232 21.0232 36.1848 36.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062 0.3572 ( 981 PWs) bands (ev): -52.2712 -52.2712 -24.3397 -24.3397 -23.4246 -23.4246 -23.2305 -23.2305 15.2202 15.2202 17.0903 17.0903 18.2056 18.2056 18.9179 18.9179 20.2687 20.2687 21.6200 21.6200 34.9251 34.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062 0.4593 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062-0.6634 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.0000 ( 973 PWs) bands (ev): -52.4000 -52.4000 -24.0837 -24.0837 -23.1401 -23.1401 -23.0104 -23.0104 12.4197 12.4197 17.7313 17.7313 17.9934 17.9934 18.9270 18.9270 19.8681 19.8681 20.2315 20.2315 38.2662 38.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.1021 ( 981 PWs) bands (ev): -52.3914 -52.3914 -24.1038 -24.1038 -23.1545 -23.1545 -23.0480 -23.0480 12.6861 12.6861 17.8927 17.8927 18.0424 18.0424 18.8732 18.8732 19.4065 19.4065 20.4698 20.4698 38.1508 38.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.2041 ( 988 PWs) bands (ev): -52.3614 -52.3614 -24.1628 -24.1628 -23.2101 -23.2101 -23.1256 -23.1256 13.4216 13.4216 18.1758 18.1758 18.2107 18.2107 18.6459 18.6459 18.9272 18.9272 20.7445 20.7445 37.7551 37.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.3062 ( 983 PWs) bands (ev): -52.3146 -52.3146 -24.2546 -24.2546 -23.3270 -23.3270 -23.1730 -23.1730 14.4054 14.4054 17.7228 17.7228 18.0727 18.0727 18.7317 18.7317 19.6280 19.6280 21.0232 21.0232 36.1848 36.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.4082 ( 980 PWs) bands (ev): -52.2689 -52.2689 -24.3602 -24.3602 -23.4471 -23.4471 -23.1999 -23.1999 15.1926 15.1926 17.2177 17.2177 17.8010 17.8010 19.2316 19.2316 20.6060 20.6060 21.6126 21.6126 33.1441 33.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.5103 ( 978 PWs) bands (ev): -52.2355 -52.2355 -24.4454 -24.4454 -23.5292 -23.5292 -23.2149 -23.2149 15.3793 15.3793 17.2626 17.2626 17.5958 17.5958 19.4479 19.4479 21.4541 21.4541 22.8632 22.8632 30.2497 30.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179-0.6124 ( 974 PWs) bands (ev): -52.2216 -52.2216 -24.4779 -24.4779 -23.5576 -23.5576 -23.2196 -23.2196 15.3424 15.3424 17.3963 17.3963 17.5274 17.5274 19.4501 19.4501 21.8065 21.8065 23.8557 23.8557 28.7479 28.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.0510 ( 975 PWs) bands (ev): -52.4121 -52.4121 -24.0584 -24.0584 -23.1026 -23.1026 -23.0059 -23.0059 12.1565 12.1565 17.8807 17.8807 17.9542 17.9542 18.7719 18.7719 19.8693 19.8693 20.2406 20.2406 39.0780 39.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.1531 ( 981 PWs) bands (ev): -52.3914 -52.3914 -24.1038 -24.1038 -23.1545 -23.1545 -23.0480 -23.0480 12.6861 12.6861 17.8927 17.8927 18.0424 18.0424 18.8732 18.8732 19.4065 19.4065 20.4698 20.4698 38.1508 38.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.2552 ( 984 PWs) bands (ev): -52.3523 -52.3523 -24.1893 -24.1893 -23.2599 -23.2599 -23.0944 -23.0944 13.6251 13.6251 17.7674 17.7674 17.8415 17.8415 19.1086 19.1086 19.4847 19.4847 20.6776 20.6776 36.8864 36.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.3572 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.4593 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.5613 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.1531 ( 991 PWs) bands (ev): -52.3584 -52.3584 -24.2032 -24.2032 -23.2833 -23.2833 -23.0403 -23.0403 13.5508 13.5508 17.3185 17.3185 17.8309 17.8309 19.7760 19.7760 19.8480 19.8480 20.2813 20.2813 35.5214 35.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.2552 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.3572 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.4593 ( 976 PWs) bands (ev): -52.2555 -52.2555 -24.4137 -24.4137 -23.5142 -23.5142 -23.1684 -23.1684 15.7531 15.7531 16.6919 16.6919 17.4311 17.4311 19.9807 19.9807 20.6574 20.6574 23.5118 23.5118 31.4716 31.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.5613 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.0510 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.2041 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.3062 ( 971 PWs) bands (ev): -52.2925 -52.2925 -24.3488 -24.3488 -23.4192 -23.4192 -23.1015 -23.1015 14.9624 14.9624 16.8404 16.8404 17.4699 17.4699 20.1142 20.1142 20.4102 20.4102 21.7854 21.7854 32.6699 32.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.4082 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.5103 ( 978 PWs) bands (ev): -52.2486 -52.2486 -24.4170 -24.4170 -23.5239 -23.5239 -23.2198 -23.2198 16.0538 16.0538 16.6777 16.6777 17.2850 17.2850 20.3453 20.3453 20.5695 20.5695 25.0940 25.0940 30.2278 30.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.6124 ( 969 PWs) bands (ev): -52.2381 -52.2381 -24.4194 -24.4194 -23.5436 -23.5436 -23.2413 -23.2413 16.0826 16.0826 16.7392 16.7392 17.3681 17.3681 20.4337 20.4337 20.5671 20.5671 26.6023 26.6023 28.5690 28.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.1021 ( 983 PWs) bands (ev): -52.3445 -52.3445 -24.2154 -24.2154 -23.2946 -23.2946 -23.0770 -23.0770 13.7872 13.7872 17.5286 17.5286 17.7998 17.7998 19.4043 19.4043 19.7352 19.7352 20.6021 20.6021 35.6873 35.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.0000 ( 984 PWs) bands (ev): -52.3523 -52.3523 -24.1893 -24.1893 -23.2599 -23.2599 -23.0944 -23.0944 13.6251 13.6251 17.7674 17.7674 17.8415 17.8415 19.1086 19.1086 19.4847 19.4847 20.6776 20.6776 36.8864 36.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2652 0.2552 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.3572 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.4593 ( 980 PWs) bands (ev): -52.2530 -52.2530 -24.4076 -24.4076 -23.4955 -23.4955 -23.2434 -23.2434 16.2539 16.2539 16.5235 16.5235 17.1678 17.1678 20.4441 20.4441 20.5293 20.5293 24.9977 24.9977 30.4851 30.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.5613 ( 968 PWs) bands (ev): -52.2396 -52.2396 -24.4005 -24.4005 -23.4929 -23.4929 -23.3146 -23.3146 16.3925 16.3925 16.7279 16.7279 17.0843 17.0843 20.5296 20.5296 20.5767 20.5767 27.0172 27.0172 29.4410 29.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652-0.1531 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2652-0.0510 ( 983 PWs) bands (ev): -52.3146 -52.3146 -24.2546 -24.2546 -23.3270 -23.3270 -23.1730 -23.1730 14.4054 14.4054 17.7228 17.7228 18.0727 18.0727 18.7317 18.7317 19.6280 19.6280 21.0232 21.0232 36.1848 36.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.3062 ( 976 PWs) bands (ev): -52.2555 -52.2555 -24.4137 -24.4137 -23.5142 -23.5142 -23.1684 -23.1684 15.7531 15.7531 16.6919 16.6919 17.4311 17.4311 19.9807 19.9807 20.6574 20.6574 23.5118 23.5118 31.4716 31.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.4082 ( 978 PWs) bands (ev): -52.2486 -52.2486 -24.4170 -24.4170 -23.5239 -23.5239 -23.2198 -23.2198 16.0538 16.0538 16.6777 16.6777 17.2850 17.2850 20.3453 20.3453 20.5695 20.5695 25.0940 25.0940 30.2278 30.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.5103 ( 968 PWs) bands (ev): -52.2396 -52.2396 -24.4005 -24.4005 -23.4929 -23.4929 -23.3146 -23.3146 16.3925 16.3925 16.7279 16.7279 17.0843 17.0843 20.5296 20.5296 20.5767 20.5767 27.0172 27.0172 29.4410 29.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.6124 ( 952 PWs) bands (ev): -52.2316 -52.2316 -24.3899 -24.3899 -23.4167 -23.4167 -23.4167 -23.4167 16.7533 16.7533 16.7719 16.7719 16.7719 16.7719 20.5995 20.5995 20.5995 20.5995 29.1351 29.1352 29.2095 29.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536-0.2041 ( 973 PWs) bands (ev): -52.2623 -52.2623 -24.3821 -24.3821 -23.4774 -23.4774 -23.1758 -23.1758 15.4575 15.4575 16.8374 16.8374 17.7043 17.7043 19.4639 19.4639 20.7194 20.7194 22.2349 22.2349 33.0794 33.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536-0.1021 ( 981 PWs) bands (ev): -52.2712 -52.2712 -24.3397 -24.3397 -23.4246 -23.4246 -23.2305 -23.2305 15.2202 15.2202 17.0903 17.0903 18.2056 18.2056 18.9179 18.9179 20.2687 20.2687 21.6200 21.6200 34.9251 34.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.0000 ( 968 PWs) bands (ev): -52.2681 -52.2681 -24.3186 -24.3186 -23.3839 -23.3839 -23.2748 -23.2748 15.1299 15.1299 17.2640 17.2640 18.6341 18.6341 18.6755 18.6755 19.7491 19.7491 21.5580 21.5580 36.7549 36.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4419 0.3572 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419 0.4593 ( 969 PWs) bands (ev): -52.2381 -52.2381 -24.4194 -24.4194 -23.5436 -23.5436 -23.2413 -23.2413 16.0826 16.0826 16.7392 16.7392 17.3681 17.3681 20.4337 20.4337 20.5671 20.5671 26.6023 26.6023 28.5690 28.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419 0.5613 ( 968 PWs) bands (ev): -52.2396 -52.2396 -24.4005 -24.4005 -23.4929 -23.4929 -23.3146 -23.3146 16.3925 16.3925 16.7279 16.7279 17.0843 17.0843 20.5296 20.5296 20.5767 20.5767 27.0172 27.0172 29.4410 29.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419-0.2552 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419-0.1531 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419-0.0510 ( 980 PWs) bands (ev): -52.2322 -52.2322 -24.3972 -24.3972 -23.4780 -23.4780 -23.3263 -23.3263 15.6130 15.6130 16.5832 16.5832 18.7193 18.7193 19.1009 19.1009 20.4872 20.4872 22.4838 22.4838 33.8356 33.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5303 0.4082 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303 0.5103 ( 978 PWs) bands (ev): -52.2486 -52.2486 -24.4170 -24.4170 -23.5239 -23.5239 -23.2198 -23.2198 16.0538 16.0538 16.6777 16.6777 17.2850 17.2850 20.3453 20.3453 20.5695 20.5695 25.0940 25.0940 30.2278 30.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303 0.6124 ( 980 PWs) bands (ev): -52.2530 -52.2530 -24.4076 -24.4076 -23.4955 -23.4955 -23.2434 -23.2434 16.2539 16.2539 16.5235 16.5235 17.1678 17.1678 20.4441 20.4441 20.5293 20.5293 24.9977 24.9977 30.4851 30.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303 0.9186 ( 977 PWs) bands (ev): -52.2244 -52.2244 -24.4638 -24.4638 -23.5820 -23.5820 -23.2122 -23.2122 15.7758 15.7758 17.0395 17.0395 17.2839 17.2839 19.9195 19.9195 21.0437 21.0437 25.2099 25.2099 28.7115 28.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303-0.2041 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303-0.1021 ( 974 PWs) bands (ev): -52.1999 -52.1999 -24.4618 -24.4618 -23.5553 -23.5553 -23.3433 -23.3433 15.6828 15.6828 16.2885 16.2885 18.6211 18.6211 19.3701 19.3701 21.3407 21.3407 24.1986 24.1986 30.6968 30.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303-0.0000 ( 980 PWs) bands (ev): -52.1984 -52.1984 -24.4552 -24.4552 -23.5453 -23.5453 -23.3775 -23.3775 15.7629 15.7629 16.0330 16.0330 18.8250 18.8250 19.6742 19.6742 20.9663 20.9663 24.0350 24.0350 32.4714 32.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 976 PWs) bands (ev): -52.2555 -52.2555 -24.4137 -24.4137 -23.5142 -23.5142 -23.1684 -23.1684 15.7531 15.7531 16.6919 16.6919 17.4311 17.4311 19.9807 19.9807 20.6574 20.6574 23.5118 23.5118 31.4716 31.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.0510 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419 0.2552 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419 0.3572 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 976 PWs) bands (ev): -52.1895 -52.1895 -24.4873 -24.4873 -23.5841 -23.5841 -23.3476 -23.3476 15.5905 15.5905 16.2985 16.2985 18.5697 18.5697 19.4172 19.4172 21.6865 21.6865 25.6771 25.6771 28.7767 28.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.6634 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536-0.1021 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536 0.0000 ( 971 PWs) bands (ev): -52.2925 -52.2925 -24.3488 -24.3488 -23.4192 -23.4192 -23.1015 -23.1015 14.9624 14.9624 16.8404 16.8404 17.4699 17.4699 20.1142 20.1142 20.4102 20.4102 21.7854 21.7854 32.6699 32.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536 0.2041 ( 973 PWs) bands (ev): -52.2623 -52.2623 -24.3821 -24.3821 -23.4774 -23.4774 -23.1758 -23.1758 15.4575 15.4575 16.8374 16.8374 17.7043 17.7043 19.4639 19.4639 20.7194 20.7194 22.2349 22.2349 33.0794 33.0794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536 0.3062 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536 0.4082 ( 974 PWs) bands (ev): -52.1999 -52.1999 -24.4618 -24.4618 -23.5553 -23.5553 -23.3433 -23.3433 15.6828 15.6828 16.2885 16.2885 18.6211 18.6211 19.3701 19.3701 21.3407 21.3407 24.1986 24.1986 30.6968 30.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536-0.7144 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536-0.6124 ( 970 PWs) bands (ev): -52.1662 -52.1662 -24.5013 -24.5013 -23.6120 -23.6120 -23.4063 -23.4063 15.6858 15.6858 15.6890 15.6890 18.6615 18.6615 20.9317 20.9317 20.9388 20.9388 28.4413 28.4413 28.5272 28.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652-0.0510 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652 0.1531 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652 0.2552 ( 981 PWs) bands (ev): -52.2712 -52.2712 -24.3397 -24.3397 -23.4246 -23.4246 -23.2305 -23.2305 15.2202 15.2202 17.0903 17.0903 18.2056 18.2056 18.9179 18.9179 20.2687 20.2687 21.6200 21.6200 34.9251 34.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652 0.3572 ( 980 PWs) bands (ev): -52.2322 -52.2322 -24.3972 -24.3972 -23.4780 -23.4780 -23.3263 -23.3263 15.6130 15.6130 16.5832 16.5832 18.7193 18.7193 19.1009 19.1009 20.4872 20.4872 22.4838 22.4838 33.8356 33.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652 0.4593 ( 980 PWs) bands (ev): -52.1984 -52.1984 -24.4552 -24.4552 -23.5453 -23.5453 -23.3775 -23.3775 15.7629 15.7629 16.0330 16.0330 18.8250 18.8250 19.6742 19.6742 20.9663 20.9663 24.0350 24.0350 32.4714 32.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652-0.6634 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.0000 ( 991 PWs) bands (ev): -52.3584 -52.3584 -24.2032 -24.2032 -23.2833 -23.2833 -23.0403 -23.0403 13.5508 13.5508 17.3185 17.3185 17.8309 17.8309 19.7760 19.7760 19.8480 19.8480 20.2813 20.2813 35.5214 35.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.1021 ( 983 PWs) bands (ev): -52.3445 -52.3445 -24.2154 -24.2154 -23.2946 -23.2946 -23.0770 -23.0770 13.7872 13.7872 17.5286 17.5286 17.7998 17.7998 19.4043 19.4043 19.7352 19.7352 20.6021 20.6021 35.6873 35.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.2041 ( 983 PWs) bands (ev): -52.3146 -52.3146 -24.2546 -24.2546 -23.3270 -23.3270 -23.1730 -23.1730 14.4054 14.4054 17.7228 17.7228 18.0727 18.0727 18.7317 18.7317 19.6280 19.6280 21.0232 21.0232 36.1848 36.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 968 PWs) bands (ev): -52.2681 -52.2681 -24.3186 -24.3186 -23.3839 -23.3839 -23.2748 -23.2748 15.1299 15.1299 17.2640 17.2640 18.6341 18.6341 18.6755 18.6755 19.7491 19.7491 21.5580 21.5580 36.7549 36.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.4082 ( 980 PWs) bands (ev): -52.2322 -52.2322 -24.3972 -24.3972 -23.4780 -23.4780 -23.3263 -23.3263 15.6130 15.6130 16.5832 16.5832 18.7193 18.7193 19.1009 19.1009 20.4872 20.4872 22.4838 22.4838 33.8356 33.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.5103 ( 974 PWs) bands (ev): -52.1999 -52.1999 -24.4618 -24.4618 -23.5553 -23.5553 -23.3433 -23.3433 15.6828 15.6828 16.2885 16.2885 18.6211 18.6211 19.3701 19.3701 21.3407 21.3407 24.1986 24.1986 30.6968 30.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.6124 ( 976 PWs) bands (ev): -52.1895 -52.1895 -24.4873 -24.4873 -23.5841 -23.5841 -23.3476 -23.3476 15.5905 15.5905 16.2985 16.2985 18.5697 18.5697 19.4172 19.4172 21.6865 21.6865 25.6771 25.6771 28.7767 28.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.0510 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.1531 ( 984 PWs) bands (ev): -52.3523 -52.3523 -24.1893 -24.1893 -23.2599 -23.2599 -23.0944 -23.0944 13.6251 13.6251 17.7674 17.7674 17.8415 17.8415 19.1086 19.1086 19.4847 19.4847 20.6776 20.6776 36.8864 36.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.2552 ( 983 PWs) bands (ev): -52.3146 -52.3146 -24.2546 -24.2546 -23.3270 -23.3270 -23.1730 -23.1730 14.4054 14.4054 17.7228 17.7228 18.0727 18.0727 18.7317 18.7317 19.6280 19.6280 21.0232 21.0232 36.1848 36.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.3572 ( 981 PWs) bands (ev): -52.2712 -52.2712 -24.3397 -24.3397 -23.4246 -23.4246 -23.2305 -23.2305 15.2202 15.2202 17.0903 17.0903 18.2056 18.2056 18.9179 18.9179 20.2687 20.2687 21.6200 21.6200 34.9251 34.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.4593 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.5613 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1021 ( 977 PWs) bands (ev): -52.3710 -52.3710 -24.1552 -24.1552 -23.2269 -23.2269 -23.0370 -23.0370 13.1639 13.1639 17.5317 17.5317 17.7304 17.7304 19.5500 19.5500 19.7394 19.7394 20.3370 20.3370 36.9723 36.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2041 ( 983 PWs) bands (ev): -52.3445 -52.3445 -24.2154 -24.2154 -23.2946 -23.2946 -23.0770 -23.0770 13.7872 13.7872 17.5286 17.5286 17.7998 17.7998 19.4043 19.4043 19.7352 19.7352 20.6021 20.6021 35.6873 35.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.3062 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.4082 ( 973 PWs) bands (ev): -52.2623 -52.2623 -24.3821 -24.3821 -23.4774 -23.4774 -23.1758 -23.1758 15.4575 15.4575 16.8374 16.8374 17.7043 17.7043 19.4639 19.4639 20.7194 20.7194 22.2349 22.2349 33.0794 33.0794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.5103 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.6124 ( 977 PWs) bands (ev): -52.2244 -52.2244 -24.4638 -24.4638 -23.5820 -23.5820 -23.2122 -23.2122 15.7758 15.7758 17.0395 17.0395 17.2839 17.2839 19.9195 19.9195 21.0437 21.0437 25.2099 25.2099 28.7115 28.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 983 PWs) bands (ev): -52.3840 -52.3840 -24.1342 -24.1342 -23.2007 -23.2007 -23.0241 -23.0241 12.9387 12.9387 17.5701 17.5701 17.5779 17.5779 19.5490 19.5490 20.0489 20.0489 20.0777 20.0777 38.0642 38.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.2041 ( 973 PWs) bands (ev): -52.3025 -52.3025 -24.3361 -24.3361 -23.4071 -23.4071 -23.0643 -23.0643 14.4413 14.4413 16.9565 16.9565 18.1840 18.1840 20.0267 20.0267 20.4026 20.4026 20.7897 20.7897 32.5269 32.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.3062 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.4082 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.5103 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.6124 ( 967 PWs) bands (ev): -52.2278 -52.2278 -24.4385 -24.4385 -23.5875 -23.5875 -23.2124 -23.2124 16.1974 16.1974 16.9727 16.9727 16.9730 16.9730 20.4316 20.4316 20.4731 20.4731 27.5664 27.5664 27.5960 27.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179-0.1021 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179-0.0000 ( 984 PWs) bands (ev): -52.3315 -52.3315 -24.2559 -24.2559 -23.3336 -23.3336 -23.0802 -23.0802 14.2127 14.2127 17.2652 17.2652 17.3831 17.3831 19.6753 19.6753 20.4057 20.4057 20.6450 20.6450 35.4466 35.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062 0.2552 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062 0.3572 ( 981 PWs) bands (ev): -52.2649 -52.2649 -24.4299 -24.4299 -23.4979 -23.4979 -23.1289 -23.1289 15.1635 15.1635 16.6112 16.6112 18.3408 18.3408 20.2264 20.2264 20.5017 20.5017 22.9400 22.9400 29.9981 29.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062 0.4593 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062 0.5613 ( 969 PWs) bands (ev): -52.2381 -52.2381 -24.4194 -24.4194 -23.5436 -23.5436 -23.2413 -23.2413 16.0826 16.0826 16.7392 16.7392 17.3681 17.3681 20.4337 20.4337 20.5671 20.5671 26.6023 26.6023 28.5690 28.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062-0.1531 ( 981 PWs) bands (ev): -52.2958 -52.2958 -24.3418 -24.3418 -23.4192 -23.4192 -23.1015 -23.1015 14.6585 14.6585 17.1809 17.1809 17.8477 17.8477 19.7225 19.7225 20.7179 20.7179 20.8365 20.8365 32.6751 32.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062-0.0510 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.3062 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.4082 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.5103 ( 968 PWs) bands (ev): -52.2412 -52.2412 -24.4119 -24.4119 -23.5117 -23.5117 -23.2681 -23.2681 16.1713 16.1713 16.4889 16.4889 17.5453 17.5453 20.4839 20.4839 20.5742 20.5742 26.2577 26.2577 28.8052 28.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.6124 ( 968 PWs) bands (ev): -52.2396 -52.2396 -24.4005 -24.4005 -23.4929 -23.4929 -23.3146 -23.3146 16.3925 16.3925 16.7279 16.7279 17.0843 17.0843 20.5296 20.5296 20.5767 20.5767 27.0172 27.0172 29.4410 29.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946-0.2041 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946-0.1021 ( 980 PWs) bands (ev): -52.2689 -52.2689 -24.3602 -24.3602 -23.4471 -23.4471 -23.1999 -23.1999 15.1926 15.1926 17.2177 17.2177 17.8010 17.8010 19.2316 19.2316 20.6060 20.6060 21.6126 21.6126 33.1441 33.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946-0.0000 ( 981 PWs) bands (ev): -52.2712 -52.2712 -24.3397 -24.3397 -23.4246 -23.4246 -23.2305 -23.2305 15.2202 15.2202 17.0903 17.0903 18.2056 18.2056 18.9179 18.9179 20.2687 20.2687 21.6200 21.6200 34.9251 34.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830 0.3572 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830 0.4593 ( 969 PWs) bands (ev): -52.2381 -52.2381 -24.4194 -24.4194 -23.5436 -23.5436 -23.2413 -23.2413 16.0826 16.0826 16.7392 16.7392 17.3681 17.3681 20.4337 20.4337 20.5671 20.5671 26.6023 26.6023 28.5690 28.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830 0.5613 ( 968 PWs) bands (ev): -52.2396 -52.2396 -24.4005 -24.4005 -23.4929 -23.4929 -23.3146 -23.3146 16.3925 16.3925 16.7279 16.7279 17.0843 17.0843 20.5296 20.5296 20.5767 20.5767 27.0172 27.0172 29.4410 29.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830-0.2552 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830-0.1531 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830-0.0510 ( 980 PWs) bands (ev): -52.2322 -52.2322 -24.3972 -24.3972 -23.4780 -23.4780 -23.3263 -23.3263 15.6130 15.6130 16.5832 16.5832 18.7193 18.7193 19.1009 19.1009 20.4872 20.4872 22.4838 22.4838 33.8356 33.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.4082 ( 967 PWs) bands (ev): -52.2278 -52.2278 -24.4385 -24.4385 -23.5875 -23.5875 -23.2124 -23.2124 16.1974 16.1974 16.9727 16.9727 16.9730 16.9730 20.4316 20.4316 20.4731 20.4731 27.5664 27.5664 27.5960 27.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.5103 ( 969 PWs) bands (ev): -52.2381 -52.2381 -24.4194 -24.4194 -23.5436 -23.5436 -23.2413 -23.2413 16.0826 16.0826 16.7392 16.7392 17.3681 17.3681 20.4337 20.4337 20.5671 20.5671 26.6023 26.6023 28.5690 28.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.6124 ( 968 PWs) bands (ev): -52.2412 -52.2412 -24.4119 -24.4119 -23.5117 -23.5117 -23.2681 -23.2681 16.1713 16.1713 16.4889 16.4889 17.5453 17.5453 20.4839 20.4839 20.5742 20.5742 26.2577 26.2577 28.8052 28.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.9186 ( 973 PWs) bands (ev): -52.2173 -52.2173 -24.4582 -24.4582 -23.6009 -23.6009 -23.2292 -23.2292 16.3948 16.3948 16.5536 16.5536 17.0838 17.0838 20.2175 20.2175 20.7202 20.7202 26.2513 26.2513 29.0148 29.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.2041 ( 985 PWs) bands (ev): -52.2095 -52.2095 -24.4643 -24.4643 -23.5834 -23.5834 -23.2933 -23.2933 16.1112 16.1112 16.2197 16.2197 17.7785 17.7785 19.9134 19.9134 21.0241 21.0241 24.9899 24.9899 30.7026 30.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.1021 ( 980 PWs) bands (ev): -52.1984 -52.1984 -24.4552 -24.4552 -23.5453 -23.5453 -23.3775 -23.3775 15.7629 15.7629 16.0330 16.0330 18.8250 18.8250 19.6742 19.6742 20.9663 20.9663 24.0350 24.0350 32.4714 32.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.0000 ( 976 PWs) bands (ev): -52.1935 -52.1935 -24.4481 -24.4481 -23.5125 -23.5125 -23.4307 -23.4307 15.6272 15.6272 15.9766 15.9766 19.5573 19.5573 19.6029 19.6029 20.5908 20.5908 23.6830 23.6830 33.5438 33.5438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598 0.4593 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598 0.5613 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598 0.8675 ( 973 PWs) bands (ev): -52.2173 -52.2173 -24.4582 -24.4582 -23.6009 -23.6009 -23.2292 -23.2292 16.3948 16.3948 16.5536 16.5536 17.0838 17.0838 20.2175 20.2175 20.7202 20.7202 26.2513 26.2513 29.0148 29.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598 0.9696 ( 970 PWs) bands (ev): -52.1941 -52.1941 -24.4785 -24.4785 -23.6089 -23.6089 -23.3019 -23.3019 16.0341 16.0341 16.3851 16.3851 17.5604 17.5604 20.2418 20.2418 21.0356 21.0356 26.8075 26.8075 28.7453 28.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598-0.1531 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598-0.0510 ( 974 PWs) bands (ev): -52.1652 -52.1652 -24.4941 -24.4941 -23.5680 -23.5680 -23.4662 -23.4662 15.4725 15.4725 15.5578 15.5578 19.8099 19.8099 20.0403 20.0403 21.2324 21.2324 25.5246 25.5246 31.1145 31.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.1021 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125 0.0000 ( 981 PWs) bands (ev): -52.2649 -52.2649 -24.4299 -24.4299 -23.4979 -23.4979 -23.1289 -23.1289 15.1635 15.1635 16.6112 16.6112 18.3408 18.3408 20.2264 20.2264 20.5017 20.5017 22.9400 22.9400 29.9981 29.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125 0.2041 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125 0.3062 ( 985 PWs) bands (ev): -52.2095 -52.2095 -24.4643 -24.4643 -23.5834 -23.5834 -23.2933 -23.2933 16.1112 16.1112 16.2197 16.2197 17.7785 17.7785 19.9134 19.9134 21.0241 21.0241 24.9899 24.9899 30.7026 30.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125 0.4082 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.7144 ( 976 PWs) bands (ev): -52.1557 -52.1557 -24.5128 -24.5128 -23.5943 -23.5943 -23.4713 -23.4713 15.3304 15.3304 15.4778 15.4778 19.8094 19.8094 20.1900 20.1900 21.5978 21.5978 27.3874 27.3874 28.9248 28.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.6124 ( 975 PWs) bands (ev): -52.1475 -52.1475 -24.5205 -24.5205 -23.5958 -23.5958 -23.4984 -23.4984 15.2523 15.2523 15.2799 15.2799 19.9458 19.9458 20.8433 20.8433 21.3923 21.3923 27.5565 27.5565 29.9602 29.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241-0.0510 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.1531 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.2552 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.3572 ( 980 PWs) bands (ev): -52.1984 -52.1984 -24.4552 -24.4552 -23.5453 -23.5453 -23.3775 -23.3775 15.7629 15.7629 16.0330 16.0330 18.8250 18.8250 19.6742 19.6742 20.9663 20.9663 24.0350 24.0350 32.4714 32.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.4593 ( 974 PWs) bands (ev): -52.1652 -52.1652 -24.4941 -24.4941 -23.5680 -23.5680 -23.4662 -23.4662 15.4725 15.4725 15.5578 15.5578 19.8099 19.8099 20.0403 20.0403 21.2324 21.2324 25.5246 25.5246 31.1145 31.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241-0.6634 ( 975 PWs) bands (ev): -52.1475 -52.1475 -24.5205 -24.5205 -23.5958 -23.5958 -23.4984 -23.4984 15.2523 15.2523 15.2799 15.2799 19.9458 19.9458 20.8433 20.8433 21.3923 21.3923 27.5565 27.5565 29.9603 29.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357-0.0000 ( 973 PWs) bands (ev): -52.3025 -52.3025 -24.3361 -24.3361 -23.4071 -23.4071 -23.0643 -23.0643 14.4413 14.4413 16.9565 16.9565 18.1840 18.1840 20.0267 20.0267 20.4026 20.4026 20.7897 20.7897 32.5269 32.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.1021 ( 981 PWs) bands (ev): -52.2958 -52.2958 -24.3418 -24.3418 -23.4192 -23.4192 -23.1015 -23.1015 14.6585 14.6585 17.1809 17.1809 17.8477 17.8477 19.7225 19.7225 20.7179 20.7179 20.8365 20.8365 32.6751 32.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.2041 ( 980 PWs) bands (ev): -52.2689 -52.2689 -24.3602 -24.3602 -23.4471 -23.4471 -23.1999 -23.1999 15.1926 15.1926 17.2177 17.2177 17.8010 17.8010 19.2316 19.2316 20.6060 20.6060 21.6126 21.6126 33.1441 33.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.3062 ( 980 PWs) bands (ev): -52.2322 -52.2322 -24.3972 -24.3972 -23.4780 -23.4780 -23.3263 -23.3263 15.6130 15.6130 16.5832 16.5832 18.7193 18.7193 19.1009 19.1009 20.4872 20.4872 22.4838 22.4838 33.8356 33.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.4082 ( 976 PWs) bands (ev): -52.1935 -52.1935 -24.4481 -24.4481 -23.5125 -23.5125 -23.4307 -23.4307 15.6272 15.6272 15.9766 15.9766 19.5573 19.5573 19.6029 19.6029 20.5908 20.5908 23.6830 23.6830 33.5438 33.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.5103 ( 974 PWs) bands (ev): -52.1652 -52.1652 -24.4941 -24.4941 -23.5680 -23.5680 -23.4662 -23.4662 15.4725 15.4725 15.5578 15.5578 19.8099 19.8099 20.0403 20.0403 21.2324 21.2324 25.5246 25.5246 31.1145 31.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357-0.6124 ( 976 PWs) bands (ev): -52.1557 -52.1557 -24.5128 -24.5128 -23.5943 -23.5943 -23.4713 -23.4713 15.3304 15.3304 15.4778 15.4778 19.8094 19.8094 20.1900 20.1900 21.5978 21.5978 27.3874 27.3874 28.9248 28.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.0510 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.1531 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.2552 ( 981 PWs) bands (ev): -52.2712 -52.2712 -24.3397 -24.3397 -23.4246 -23.4246 -23.2305 -23.2305 15.2202 15.2202 17.0903 17.0903 18.2056 18.2056 18.9179 18.9179 20.2687 20.2687 21.6200 21.6200 34.9251 34.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.3572 ( 980 PWs) bands (ev): -52.2322 -52.2322 -24.3972 -24.3972 -23.4780 -23.4780 -23.3263 -23.3263 15.6130 15.6130 16.5832 16.5832 18.7193 18.7193 19.1009 19.1009 20.4872 20.4872 22.4838 22.4838 33.8356 33.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.4593 ( 980 PWs) bands (ev): -52.1984 -52.1984 -24.4552 -24.4552 -23.5453 -23.5453 -23.3775 -23.3775 15.7629 15.7629 16.0330 16.0330 18.8250 18.8250 19.6742 19.6742 20.9663 20.9663 24.0350 24.0350 32.4714 32.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.5613 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.1021 ( 984 PWs) bands (ev): -52.3315 -52.3315 -24.2559 -24.2559 -23.3336 -23.3336 -23.0802 -23.0802 14.2127 14.2127 17.2652 17.2652 17.3831 17.3831 19.6753 19.6753 20.4057 20.4057 20.6450 20.6450 35.4466 35.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.2041 ( 978 PWs) bands (ev): -52.3032 -52.3032 -24.2988 -24.2988 -23.3831 -23.3831 -23.1302 -23.1302 14.6503 14.6503 17.3245 17.3245 17.6849 17.6849 19.2921 19.2921 20.3727 20.3727 21.0201 21.0201 34.4211 34.4211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.3062 ( 980 PWs) bands (ev): -52.2689 -52.2689 -24.3602 -24.3602 -23.4471 -23.4471 -23.1999 -23.1999 15.1926 15.1926 17.2177 17.2177 17.8010 17.8010 19.2316 19.2316 20.6060 20.6060 21.6126 21.6126 33.1441 33.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.4082 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.5103 ( 985 PWs) bands (ev): -52.2095 -52.2095 -24.4643 -24.4643 -23.5834 -23.5834 -23.2933 -23.2933 16.1112 16.1112 16.2197 16.2197 17.7785 17.7785 19.9134 19.9134 21.0241 21.0241 24.9899 24.9899 30.7026 30.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.6124 ( 970 PWs) bands (ev): -52.1941 -52.1941 -24.4785 -24.4785 -23.6089 -23.6089 -23.3019 -23.3019 16.0341 16.0341 16.3851 16.3851 17.5604 17.5604 20.2418 20.2418 21.0356 21.0356 26.8075 26.8075 28.7453 28.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589-0.0000 ( 976 PWs) bands (ev): -52.3379 -52.3379 -24.2402 -24.2402 -23.3127 -23.3127 -23.0625 -23.0625 14.0495 14.0495 17.1756 17.1756 17.3091 17.3091 20.0136 20.0136 20.2581 20.2581 20.5882 20.5882 35.5924 35.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295 0.1531 ( 983 PWs) bands (ev): -52.3244 -52.3244 -24.2797 -24.2797 -23.3580 -23.3580 -23.0691 -23.0691 14.2553 14.2553 17.1402 17.1402 17.6677 17.6677 19.8251 19.8251 20.4108 20.4108 20.5882 20.5882 34.0863 34.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295 0.2552 ( 981 PWs) bands (ev): -52.2958 -52.2958 -24.3418 -24.3418 -23.4192 -23.4192 -23.1015 -23.1015 14.6585 14.6585 17.1809 17.1809 17.8477 17.8477 19.7225 19.7225 20.7179 20.7179 20.8365 20.8365 32.6751 32.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295 0.3572 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295 0.4593 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295 0.5613 ( 973 PWs) bands (ev): -52.2173 -52.2173 -24.4582 -24.4582 -23.6009 -23.6009 -23.2292 -23.2292 16.3948 16.3948 16.5536 16.5536 17.0838 17.0838 20.2175 20.2175 20.7202 20.7202 26.2513 26.2513 29.0148 29.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295-0.0510 ( 976 PWs) bands (ev): -52.3379 -52.3379 -24.2402 -24.2402 -23.3127 -23.3127 -23.0625 -23.0625 14.0495 14.0495 17.1756 17.1756 17.3091 17.3091 20.0136 20.0136 20.2581 20.2581 20.5882 20.5882 35.5924 35.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.2552 ( 985 PWs) bands (ev): -52.2718 -52.2718 -24.4438 -24.4438 -23.4899 -23.4899 -23.0814 -23.0814 14.6775 14.6775 16.6974 16.6974 19.3137 19.3137 20.1866 20.1866 20.4789 20.4789 21.5606 21.5606 29.9301 29.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.3572 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.4593 ( 978 PWs) bands (ev): -52.2447 -52.2447 -24.4593 -24.4593 -23.5445 -23.5445 -23.1560 -23.1560 15.3159 15.3159 16.7049 16.7049 18.2767 18.2767 20.1096 20.1096 20.8318 20.8318 24.0252 24.0252 28.7199 28.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.5613 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473-0.1531 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473-0.0510 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.3062 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.4082 ( 990 PWs) bands (ev): -52.2568 -52.2568 -24.4600 -24.4600 -23.5272 -23.5272 -23.1386 -23.1386 15.1376 15.1376 16.5366 16.5366 18.8592 18.8592 20.2621 20.2621 20.5189 20.5189 23.5745 23.5745 28.7315 28.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.5103 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.6124 ( 978 PWs) bands (ev): -52.2486 -52.2486 -24.4170 -24.4170 -23.5239 -23.5239 -23.2198 -23.2198 16.0538 16.0538 16.6777 16.6777 17.2850 17.2850 20.3453 20.3453 20.5695 20.5695 25.0940 25.0940 30.2278 30.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357-0.2041 ( 981 PWs) bands (ev): -52.2611 -52.2611 -24.4426 -24.4426 -23.5014 -23.5014 -23.1178 -23.1178 14.8894 14.8894 16.9298 16.9298 18.4138 18.4138 19.9337 19.9337 21.4660 21.4660 21.5488 21.5488 30.0030 30.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357-0.1021 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357-0.0000 ( 973 PWs) bands (ev): -52.2623 -52.2623 -24.3821 -24.3821 -23.4774 -23.4774 -23.1758 -23.1758 15.4575 15.4575 16.8374 16.8374 17.7043 17.7043 19.4639 19.4639 20.7194 20.7194 22.2349 22.2349 33.0795 33.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241 0.3572 ( 978 PWs) bands (ev): -52.2447 -52.2447 -24.4593 -24.4593 -23.5445 -23.5445 -23.1560 -23.1560 15.3159 15.3159 16.7049 16.7049 18.2767 18.2767 20.1096 20.1096 20.8318 20.8318 24.0252 24.0252 28.7199 28.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241 0.4593 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241 0.5613 ( 980 PWs) bands (ev): -52.2530 -52.2530 -24.4076 -24.4076 -23.4955 -23.4955 -23.2434 -23.2434 16.2539 16.2539 16.5235 16.5235 17.1678 17.1678 20.4441 20.4441 20.5293 20.5293 24.9977 24.9977 30.4851 30.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241-0.2552 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241-0.1531 ( 978 PWs) bands (ev): -52.2355 -52.2355 -24.4454 -24.4454 -23.5292 -23.5292 -23.2149 -23.2149 15.3793 15.3793 17.2626 17.2626 17.5958 17.5958 19.4479 19.4479 21.4541 21.4541 22.8632 22.8632 30.2497 30.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241-0.0510 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125 0.4082 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125 0.5103 ( 978 PWs) bands (ev): -52.2486 -52.2486 -24.4170 -24.4170 -23.5239 -23.5239 -23.2198 -23.2198 16.0538 16.0538 16.6777 16.6777 17.2850 17.2850 20.3453 20.3453 20.5695 20.5695 25.0940 25.0940 30.2278 30.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125 0.6124 ( 980 PWs) bands (ev): -52.2530 -52.2530 -24.4076 -24.4076 -23.4955 -23.4955 -23.2434 -23.2434 16.2539 16.2539 16.5235 16.5235 17.1678 17.1678 20.4441 20.4441 20.5293 20.5293 24.9977 24.9977 30.4851 30.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125 0.9186 ( 977 PWs) bands (ev): -52.2244 -52.2244 -24.4638 -24.4638 -23.5820 -23.5820 -23.2122 -23.2122 15.7758 15.7758 17.0395 17.0395 17.2839 17.2839 19.9195 19.9195 21.0437 21.0437 25.2099 25.2099 28.7115 28.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125-0.2041 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125-0.1021 ( 974 PWs) bands (ev): -52.1999 -52.1999 -24.4618 -24.4618 -23.5553 -23.5553 -23.3433 -23.3433 15.6828 15.6828 16.2885 16.2885 18.6211 18.6211 19.3701 19.3701 21.3407 21.3407 24.1986 24.1986 30.6968 30.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125-0.0000 ( 980 PWs) bands (ev): -52.1984 -52.1984 -24.4552 -24.4552 -23.5453 -23.5453 -23.3775 -23.3775 15.7629 15.7629 16.0330 16.0330 18.8250 18.8250 19.6742 19.6742 20.9663 20.9663 24.0350 24.0350 32.4714 32.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.4593 ( 977 PWs) bands (ev): -52.2381 -52.2381 -24.4406 -24.4406 -23.5657 -23.5657 -23.1948 -23.1948 15.9057 15.9057 16.7150 16.7150 17.4889 17.4889 20.1874 20.1874 20.6684 20.6684 25.2873 25.2873 29.1508 29.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.5613 ( 979 PWs) bands (ev): -52.2498 -52.2498 -24.4321 -24.4321 -23.5268 -23.5268 -23.1917 -23.1917 15.6720 15.6720 16.5442 16.5442 17.9459 17.9459 20.3316 20.3316 20.5708 20.5708 24.6698 24.6698 29.1421 29.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.8675 ( 973 PWs) bands (ev): -52.2173 -52.2173 -24.4582 -24.4582 -23.6009 -23.6009 -23.2292 -23.2292 16.3948 16.3948 16.5536 16.5536 17.0838 17.0838 20.2175 20.2175 20.7202 20.7202 26.2513 26.2513 29.0148 29.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.9696 ( 970 PWs) bands (ev): -52.1941 -52.1941 -24.4785 -24.4785 -23.6089 -23.6089 -23.3019 -23.3019 16.0341 16.0341 16.3851 16.3851 17.5604 17.5604 20.2418 20.2418 21.0356 21.0356 26.8075 26.8075 28.7453 28.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009-0.1531 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009-0.0510 ( 974 PWs) bands (ev): -52.1652 -52.1652 -24.4941 -24.4941 -23.5680 -23.5680 -23.4662 -23.4662 15.4725 15.4725 15.5578 15.5578 19.8099 19.8099 20.0403 20.0403 21.2324 21.2324 25.5246 25.5246 31.1145 31.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.5103 ( 978 PWs) bands (ev): -52.2447 -52.2447 -24.4593 -24.4593 -23.5445 -23.5445 -23.1560 -23.1560 15.3159 15.3159 16.7049 16.7049 18.2767 18.2767 20.1096 20.1096 20.8318 20.8318 24.0252 24.0252 28.7199 28.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.6124 ( 990 PWs) bands (ev): -52.2568 -52.2568 -24.4600 -24.4600 -23.5272 -23.5272 -23.1386 -23.1386 15.1376 15.1376 16.5366 16.5366 18.8592 18.8592 20.2621 20.2621 20.5189 20.5189 23.5745 23.5745 28.7315 28.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.8165 ( 977 PWs) bands (ev): -52.2244 -52.2244 -24.4638 -24.4638 -23.5820 -23.5820 -23.2122 -23.2122 15.7758 15.7758 17.0395 17.0395 17.2839 17.2839 19.9195 19.9195 21.0437 21.0437 25.2099 25.2099 28.7115 28.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.9186 ( 970 PWs) bands (ev): -52.1941 -52.1941 -24.4785 -24.4785 -23.6089 -23.6089 -23.3019 -23.3019 16.0341 16.0341 16.3851 16.3851 17.5604 17.5604 20.2418 20.2418 21.0356 21.0356 26.8075 26.8075 28.7453 28.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 1.0206 ( 970 PWs) bands (ev): -52.1662 -52.1662 -24.5013 -24.5013 -23.6120 -23.6120 -23.4063 -23.4063 15.6858 15.6858 15.6890 15.6890 18.6615 18.6615 20.9317 20.9317 20.9388 20.9388 28.4413 28.4413 28.5272 28.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893-0.1021 ( 975 PWs) bands (ev): -52.1475 -52.1475 -24.5205 -24.5205 -23.5958 -23.5958 -23.4984 -23.4984 15.2523 15.2523 15.2799 15.2799 19.9458 19.9458 20.8433 20.8433 21.3923 21.3923 27.5565 27.5565 29.9602 29.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893-0.0000 ( 992 PWs) bands (ev): -52.1466 -52.1466 -24.5286 -24.5286 -23.5755 -23.5755 -23.5481 -23.5481 15.0962 15.0962 15.1173 15.1173 20.7668 20.7668 20.8117 20.8117 21.2417 21.2417 27.0784 27.0784 30.5845 30.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830-0.0510 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830 0.1531 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830 0.2552 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830 0.3572 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830 0.4593 ( 975 PWs) bands (ev): -52.1475 -52.1475 -24.5205 -24.5205 -23.5958 -23.5958 -23.4984 -23.4984 15.2523 15.2523 15.2799 15.2799 19.9458 19.9458 20.8433 20.8433 21.3923 21.3923 27.5565 27.5565 29.9602 29.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830-0.6634 ( 984 PWs) bands (ev): -52.1337 -52.1337 -24.5424 -24.5424 -23.5928 -23.5928 -23.5590 -23.5590 14.9488 14.9488 14.9689 14.9689 20.9669 20.9669 21.1186 21.1186 21.5344 21.5344 28.7572 28.7572 29.1936 29.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.0000 ( 985 PWs) bands (ev): -52.2718 -52.2718 -24.4438 -24.4438 -23.4899 -23.4899 -23.0814 -23.0814 14.6775 14.6775 16.6974 16.6974 19.3137 19.3137 20.1866 20.1866 20.4789 20.4789 21.5606 21.5606 29.9301 29.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.1021 ( 981 PWs) bands (ev): -52.2611 -52.2611 -24.4426 -24.4426 -23.5014 -23.5014 -23.1178 -23.1178 14.8894 14.8894 16.9298 16.9298 18.4138 18.4138 19.9337 19.9337 21.4660 21.4660 21.5488 21.5488 30.0030 30.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.2041 ( 978 PWs) bands (ev): -52.2355 -52.2355 -24.4454 -24.4454 -23.5292 -23.5292 -23.2149 -23.2149 15.3793 15.3793 17.2626 17.2626 17.5958 17.5958 19.4479 19.4479 21.4541 21.4541 22.8632 22.8632 30.2497 30.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.3062 ( 974 PWs) bands (ev): -52.1999 -52.1999 -24.4618 -24.4618 -23.5553 -23.5553 -23.3433 -23.3433 15.6828 15.6828 16.2885 16.2885 18.6211 18.6211 19.3701 19.3701 21.3407 21.3407 24.1986 24.1986 30.6968 30.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.4082 ( 974 PWs) bands (ev): -52.1652 -52.1652 -24.4941 -24.4941 -23.5680 -23.5680 -23.4662 -23.4662 15.4725 15.4725 15.5578 15.5578 19.8099 19.8099 20.0403 20.0403 21.2324 21.2324 25.5246 25.5246 31.1145 31.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.5103 ( 992 PWs) bands (ev): -52.1466 -52.1466 -24.5286 -24.5286 -23.5755 -23.5755 -23.5481 -23.5481 15.0962 15.0962 15.1173 15.1173 20.7668 20.7668 20.8117 20.8117 21.2417 21.2417 27.0784 27.0784 30.5845 30.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946-0.6124 ( 984 PWs) bands (ev): -52.1337 -52.1337 -24.5424 -24.5424 -23.5928 -23.5928 -23.5590 -23.5590 14.9488 14.9488 14.9689 14.9689 20.9669 20.9669 21.1186 21.1186 21.5344 21.5344 28.7572 28.7572 29.1936 29.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.0510 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.1531 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.2552 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.3572 ( 980 PWs) bands (ev): -52.1984 -52.1984 -24.4552 -24.4552 -23.5453 -23.5453 -23.3775 -23.3775 15.7629 15.7629 16.0330 16.0330 18.8250 18.8250 19.6742 19.6742 20.9663 20.9663 24.0350 24.0350 32.4714 32.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.4593 ( 974 PWs) bands (ev): -52.1652 -52.1652 -24.4941 -24.4941 -23.5680 -23.5680 -23.4662 -23.4662 15.4725 15.4725 15.5578 15.5578 19.8099 19.8099 20.0403 20.0403 21.2324 21.2324 25.5246 25.5246 31.1145 31.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.5613 ( 975 PWs) bands (ev): -52.1475 -52.1475 -24.5205 -24.5205 -23.5958 -23.5958 -23.4984 -23.4984 15.2523 15.2523 15.2799 15.2799 19.9458 19.9458 20.8433 20.8433 21.3923 21.3923 27.5565 27.5565 29.9603 29.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.1021 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.2041 ( 973 PWs) bands (ev): -52.2623 -52.2623 -24.3821 -24.3821 -23.4774 -23.4774 -23.1758 -23.1758 15.4575 15.4575 16.8374 16.8374 17.7043 17.7043 19.4639 19.4639 20.7194 20.7194 22.2349 22.2349 33.0794 33.0794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.3062 ( 978 PWs) bands (ev): -52.2330 -52.2330 -24.4211 -24.4211 -23.5185 -23.5185 -23.2600 -23.2600 15.6935 15.6935 16.6664 16.6664 18.0162 18.0162 19.3668 19.3668 20.9381 20.9381 22.9400 22.9400 31.9520 31.9520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.4082 ( 974 PWs) bands (ev): -52.1999 -52.1999 -24.4618 -24.4618 -23.5553 -23.5553 -23.3433 -23.3433 15.6828 15.6828 16.2885 16.2885 18.6211 18.6211 19.3701 19.3701 21.3407 21.3407 24.1986 24.1986 30.6968 30.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.5103 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.6124 ( 970 PWs) bands (ev): -52.1662 -52.1662 -24.5013 -24.5013 -23.6120 -23.6120 -23.4063 -23.4063 15.6858 15.6858 15.6890 15.6890 18.6615 18.6615 20.9317 20.9317 20.9388 20.9388 28.4413 28.4413 28.5272 28.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179-0.0000 ( 971 PWs) bands (ev): -52.2925 -52.2925 -24.3488 -24.3488 -23.4192 -23.4192 -23.1015 -23.1015 14.9624 14.9624 16.8404 16.8404 17.4699 17.4699 20.1142 20.1142 20.4102 20.4102 21.7854 21.7854 32.6699 32.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295 0.1531 ( 980 PWs) bands (ev): -52.2878 -52.2878 -24.3575 -24.3575 -23.4377 -23.4377 -23.1207 -23.1207 15.1058 15.1058 16.9190 16.9190 17.4435 17.4435 19.8235 19.8235 20.5863 20.5863 21.8594 21.8594 32.7988 32.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295 0.2552 ( 979 PWs) bands (ev): -52.2633 -52.2633 -24.4025 -24.4025 -23.4854 -23.4854 -23.1548 -23.1548 15.1908 15.1908 17.1272 17.1272 17.6849 17.6849 19.6455 19.6455 20.9187 20.9187 22.0399 22.0399 31.4307 31.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295 0.3572 ( 978 PWs) bands (ev): -52.2355 -52.2355 -24.4454 -24.4454 -23.5292 -23.5292 -23.2149 -23.2149 15.3793 15.3793 17.2626 17.2626 17.5958 17.5958 19.4479 19.4479 21.4541 21.4541 22.8632 22.8632 30.2497 30.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295 0.4593 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295 0.5613 ( 970 PWs) bands (ev): -52.1941 -52.1941 -24.4785 -24.4785 -23.6089 -23.6089 -23.3019 -23.3019 16.0341 16.0341 16.3851 16.3851 17.5604 17.5604 20.2418 20.2418 21.0356 21.0356 26.8075 26.8075 28.7453 28.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295-0.0510 ( 976 PWs) bands (ev): -52.3002 -52.3002 -24.3294 -24.3294 -23.3984 -23.3984 -23.1140 -23.1140 15.1210 15.1210 16.8877 16.8877 16.9689 16.9689 20.1136 20.1136 20.3940 20.3940 21.8668 21.8668 34.0954 34.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589 0.2041 ( 981 PWs) bands (ev): -52.2814 -52.2814 -24.3963 -24.3963 -23.4612 -23.4612 -23.0936 -23.0936 14.8072 14.8072 16.8299 16.8299 18.2952 18.2952 20.0365 20.0365 20.5710 20.5710 21.6154 21.6154 31.1811 31.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589 0.3062 ( 981 PWs) bands (ev): -52.2611 -52.2611 -24.4426 -24.4426 -23.5014 -23.5014 -23.1178 -23.1178 14.8894 14.8894 16.9298 16.9298 18.4138 18.4138 19.9337 19.9337 21.4660 21.4660 21.5488 21.5488 30.0030 30.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589 0.4082 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589 0.5103 ( 977 PWs) bands (ev): -52.2244 -52.2244 -24.4638 -24.4638 -23.5820 -23.5820 -23.2122 -23.2122 15.7758 15.7758 17.0395 17.0395 17.2839 17.2839 19.9195 19.9195 21.0437 21.0437 25.2099 25.2099 28.7115 28.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589 0.6124 ( 973 PWs) bands (ev): -52.2173 -52.2173 -24.4582 -24.4582 -23.6009 -23.6009 -23.2292 -23.2292 16.3948 16.3948 16.5536 16.5536 17.0838 17.0838 20.2175 20.2175 20.7202 20.7202 26.2513 26.2513 29.0148 29.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589-0.1021 ( 971 PWs) bands (ev): -52.2925 -52.2925 -24.3488 -24.3488 -23.4192 -23.4192 -23.1015 -23.1015 14.9624 14.9624 16.8404 16.8404 17.4699 17.4699 20.1142 20.1142 20.4102 20.4102 21.7854 21.7854 32.6699 32.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589-0.0000 ( 976 PWs) bands (ev): -52.3002 -52.3002 -24.3294 -24.3294 -23.3984 -23.3984 -23.1140 -23.1140 15.1210 15.1210 16.8877 16.8877 16.9689 16.9689 20.1136 20.1136 20.3940 20.3940 21.8668 21.8668 34.0954 34.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.3062 ( 978 PWs) bands (ev): -52.2562 -52.2562 -24.4841 -24.4841 -23.5175 -23.5175 -23.0866 -23.0866 14.6739 14.6739 16.6140 16.6140 20.1088 20.1088 20.1845 20.1845 20.5256 20.5256 21.8991 21.8991 28.7750 28.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.2041 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.1021 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768 0.0000 ( 976 PWs) bands (ev): -52.2555 -52.2555 -24.4137 -24.4137 -23.5142 -23.5142 -23.1684 -23.1684 15.7531 15.7531 16.6919 16.6919 17.4311 17.4311 19.9807 19.9807 20.6574 20.6574 23.5118 23.5118 31.4716 31.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.2552 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.1531 ( 981 PWs) bands (ev): -52.2649 -52.2649 -24.4299 -24.4299 -23.4979 -23.4979 -23.1289 -23.1289 15.1635 15.1635 16.6112 16.6112 18.3408 18.3408 20.2264 20.2264 20.5017 20.5017 22.9400 22.9400 29.9981 29.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.0510 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.8675 ( 984 PWs) bands (ev): -52.2498 -52.2498 -24.4815 -24.4815 -23.5299 -23.5299 -23.1234 -23.1234 14.8760 14.8760 16.8395 16.8395 18.7369 18.7369 19.9335 19.9335 21.8649 21.8649 22.0436 22.0436 28.7584 28.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.7655 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.6634 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2041 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.1021 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 ( 977 PWs) bands (ev): -52.2726 -52.2726 -24.3831 -24.3831 -23.4533 -23.4533 -23.1807 -23.1807 16.1329 16.1329 16.6387 16.6387 16.6484 16.6484 20.3761 20.3761 20.4117 20.4117 23.3499 23.3499 32.9800 32.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3062 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8165 ( 974 PWs) bands (ev): -52.2216 -52.2216 -24.4779 -24.4779 -23.5576 -23.5576 -23.2196 -23.2196 15.3424 15.3424 17.3963 17.3963 17.5274 17.5274 19.4501 19.4501 21.8065 21.8065 23.8557 23.8557 28.7479 28.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7144 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 985 PWs) bands (ev): -52.2095 -52.2095 -24.4643 -24.4643 -23.5834 -23.5834 -23.2933 -23.2933 16.1112 16.1112 16.2197 16.2197 17.7785 17.7785 19.9134 19.9134 21.0241 21.0241 24.9899 24.9899 30.7026 30.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.1531 ( 976 PWs) bands (ev): -52.2555 -52.2555 -24.4137 -24.4137 -23.5142 -23.5142 -23.1684 -23.1684 15.7531 15.7531 16.6919 16.6919 17.4311 17.4311 19.9807 19.9807 20.6574 20.6574 23.5118 23.5118 31.4716 31.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.0510 ( 980 PWs) bands (ev): -52.2691 -52.2691 -24.3976 -24.3976 -23.4768 -23.4768 -23.1637 -23.1637 15.6919 15.6919 16.6518 16.6518 17.2885 17.2885 20.2242 20.2242 20.5154 20.5154 23.2907 23.2907 31.4705 31.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.2552 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.3572 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.7655 ( 976 PWs) bands (ev): -52.1895 -52.1895 -24.4873 -24.4873 -23.5841 -23.5841 -23.3476 -23.3476 15.5905 15.5905 16.2985 16.2985 18.5697 18.5697 19.4172 19.4172 21.6865 21.6865 25.6771 25.6771 28.7767 28.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.6634 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.1021 ( 982 PWs) bands (ev): -52.2577 -52.2577 -24.4323 -24.4323 -23.5156 -23.5156 -23.1474 -23.1474 15.3348 15.3348 16.7495 16.7495 17.9665 17.9665 20.0374 20.0374 20.7150 20.7150 23.2047 23.2047 30.0793 30.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.0000 ( 981 PWs) bands (ev): -52.2649 -52.2649 -24.4299 -24.4299 -23.4979 -23.4979 -23.1289 -23.1289 15.1635 15.1635 16.6112 16.6112 18.3408 18.3408 20.2264 20.2264 20.5017 20.5017 22.9400 22.9400 29.9981 29.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.2041 ( 979 PWs) bands (ev): -52.2358 -52.2358 -24.4424 -24.4424 -23.5531 -23.5531 -23.2036 -23.2036 15.7911 15.7911 16.7699 16.7699 17.5298 17.5298 19.7911 19.7911 20.9068 20.9068 23.9694 23.9694 30.3606 30.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.3062 ( 985 PWs) bands (ev): -52.2095 -52.2095 -24.4643 -24.4643 -23.5834 -23.5834 -23.2933 -23.2933 16.1112 16.1112 16.2197 16.2197 17.7785 17.7785 19.9134 19.9134 21.0241 21.0241 24.9899 24.9899 30.7026 30.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.4082 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.7144 ( 976 PWs) bands (ev): -52.1557 -52.1557 -24.5128 -24.5128 -23.5943 -23.5943 -23.4713 -23.4713 15.3304 15.3304 15.4778 15.4778 19.8094 19.8094 20.1900 20.1900 21.5978 21.5978 27.3874 27.3874 28.9248 28.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.6124 ( 975 PWs) bands (ev): -52.1475 -52.1475 -24.5205 -24.5205 -23.5958 -23.5958 -23.4984 -23.4984 15.2523 15.2523 15.2799 15.2799 19.9458 19.9458 20.8433 20.8433 21.3923 21.3923 27.5565 27.5565 29.9601 29.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652-0.0510 ( 985 PWs) bands (ev): -52.2588 -52.2588 -24.4677 -24.4677 -23.5174 -23.5174 -23.1066 -23.1066 14.8509 14.8509 16.6623 16.6623 19.1184 19.1184 20.1426 20.1426 20.7903 20.7903 22.4239 22.4239 29.0821 29.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652 0.1531 ( 980 PWs) bands (ev): -52.2405 -52.2405 -24.4656 -24.4656 -23.5419 -23.5419 -23.1670 -23.1670 15.2204 15.2204 17.0591 17.0591 17.9250 17.9250 19.7734 19.7734 21.3696 21.3696 23.2586 23.2586 29.1344 29.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.2552 ( 977 PWs) bands (ev): -52.2110 -52.2110 -24.4709 -24.4709 -23.5738 -23.5738 -23.2722 -23.2722 15.6723 15.6723 16.7711 16.7711 17.7824 17.7824 19.5565 19.5565 21.4351 21.4351 24.6992 24.6992 29.2971 29.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.3572 ( 972 PWs) bands (ev): -52.1756 -52.1756 -24.4911 -24.4911 -23.5934 -23.5934 -23.3928 -23.3928 15.6506 15.6506 15.8881 15.8881 18.7262 18.7262 20.0905 20.0905 21.3789 21.3789 26.1788 26.1788 29.6562 29.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.4593 ( 975 PWs) bands (ev): -52.1475 -52.1475 -24.5205 -24.5205 -23.5958 -23.5958 -23.4984 -23.4984 15.2523 15.2523 15.2799 15.2799 19.9458 19.9458 20.8433 20.8433 21.3923 21.3923 27.5565 27.5565 29.9604 29.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652-0.6634 ( 984 PWs) bands (ev): -52.1337 -52.1337 -24.5424 -24.5424 -23.5928 -23.5928 -23.5590 -23.5590 14.9488 14.9488 14.9689 14.9689 20.9669 20.9669 21.1186 21.1186 21.5344 21.5344 28.7572 28.7572 29.1936 29.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 978 PWs) bands (ev): -52.2562 -52.2562 -24.4841 -24.4841 -23.5175 -23.5175 -23.0866 -23.0866 14.6739 14.6739 16.6140 16.6140 20.1088 20.1088 20.1845 20.1845 20.5256 20.5256 21.8991 21.8991 28.7750 28.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.5103 ( 984 PWs) bands (ev): -52.2498 -52.2498 -24.4815 -24.4815 -23.5299 -23.5299 -23.1234 -23.1234 14.8760 14.8760 16.8395 16.8395 18.7369 18.7369 19.9335 19.9335 21.8649 21.8649 22.0436 22.0436 28.7584 28.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.4082 ( 974 PWs) bands (ev): -52.2216 -52.2216 -24.4779 -24.4779 -23.5576 -23.5576 -23.2196 -23.2196 15.3424 15.3424 17.3963 17.3963 17.5274 17.5274 19.4501 19.4501 21.8065 21.8065 23.8557 23.8557 28.7479 28.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 976 PWs) bands (ev): -52.1895 -52.1895 -24.4873 -24.4873 -23.5841 -23.5841 -23.3476 -23.3476 15.5905 15.5905 16.2985 16.2985 18.5697 18.5697 19.4172 19.4172 21.6865 21.6865 25.6771 25.6771 28.7767 28.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.2041 ( 976 PWs) bands (ev): -52.1557 -52.1557 -24.5128 -24.5128 -23.5943 -23.5943 -23.4713 -23.4713 15.3304 15.3304 15.4778 15.4778 19.8094 19.8094 20.1900 20.1900 21.5978 21.5978 27.3874 27.3874 28.9248 28.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.1021 ( 984 PWs) bands (ev): -52.1337 -52.1337 -24.5424 -24.5424 -23.5928 -23.5928 -23.5590 -23.5590 14.9488 14.9488 14.9689 14.9689 20.9669 20.9669 21.1186 21.1186 21.5344 21.5344 28.7572 28.7572 29.1936 29.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 976 PWs) bands (ev): -52.1215 -52.1215 -24.5546 -24.5546 -23.5897 -23.5897 -23.5897 -23.5897 14.7966 14.7966 14.7966 14.7966 21.4994 21.4994 21.4994 21.4994 21.5639 21.5639 29.2101 29.2101 29.4405 29.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.0729 ev ! total energy = -171.29051886 Ry Harris-Foulkes estimate = -171.29051886 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -56.21001182 Ry hartree contribution = 35.57555020 Ry xc contribution = -19.77191322 Ry ewald contribution = -130.88411900 Ry smearing contrib. (-TS) = -0.00002502 Ry convergence has been achieved in 8 iterations Writing output data file Cr.save init_run : 2.28s CPU 2.49s WALL ( 1 calls) electrons : 63.18s CPU 78.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.32s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 57.36s CPU 71.65s WALL ( 8 calls) sum_band : 5.80s CPU 6.11s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.01s WALL ( 9 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 8092 calls) cegterg : 55.76s CPU 57.54s WALL ( 3808 calls) Called by sum_band: Called by *egterg: h_psi : 32.07s CPU 33.13s WALL ( 12891 calls) g_psi : 0.03s CPU 0.05s WALL ( 8607 calls) cdiaghg : 21.66s CPU 22.28s WALL ( 12415 calls) cegterg:over : 1.20s CPU 1.30s WALL ( 8607 calls) cegterg:upda : 0.89s CPU 0.99s WALL ( 8607 calls) cegterg:last : 0.52s CPU 0.51s WALL ( 3808 calls) cdiaghg:chol : 1.21s CPU 1.27s WALL ( 12415 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 12415 calls) cdiaghg:para : 1.61s CPU 1.61s WALL ( 24830 calls) Called by h_psi: h_psi:vloc : 29.64s CPU 30.86s WALL ( 12891 calls) h_psi:vnl : 2.37s CPU 2.22s WALL ( 12891 calls) add_vuspsi : 1.35s CPU 1.20s WALL ( 12891 calls) General routines calbec : 0.98s CPU 0.99s WALL ( 12891 calls) fft : 0.00s CPU 0.01s WALL ( 149 calls) fftw : 33.78s CPU 35.27s WALL ( 1029176 calls) Parallel routines fft_scatter : 18.73s CPU 19.58s WALL ( 1029325 calls) PWSCF : 1m11.47s CPU 1m47.94s WALL This run was terminated on: 17:35:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=