Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 10 4 183 117 31 Max 14 11 6 187 129 33 Sum 475 367 151 6603 4417 1157 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) = 5.0507 a.u. unit-cell volume = 99.1833 (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 = 48.0000 Ry charge density cutoff = 250.0000 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)= 5.050723 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 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: 6603 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 4417 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 42, 22) NL pseudopotentials 0.01 Mb ( 21, 34) Each V/rho on FFT grid 0.01 Mb ( 625) Each G-vector array 0.00 Mb ( 184) G-vector shells 0.00 Mb ( 59) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 42, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.08 Mb ( 625, 8) Initial potential from superposition of free atoms starting charge 13.99891, renormalised to 14.00000 Starting wfc are 18 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.3 secs per-process dynamical memory: 15.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.08E-05, avg # of iterations = 2.5 total cpu time spent up to now is 21.8 secs total energy = -162.68482458 Ry Harris-Foulkes estimate = -162.68869979 Ry estimated scf accuracy < 0.00716028 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 1.2 total cpu time spent up to now is 28.0 secs total energy = -162.68552987 Ry Harris-Foulkes estimate = -162.68580390 Ry estimated scf accuracy < 0.00053369 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-06, avg # of iterations = 2.5 total cpu time spent up to now is 36.5 secs total energy = -162.68567002 Ry Harris-Foulkes estimate = -162.68568605 Ry estimated scf accuracy < 0.00003793 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -162.68567725 Ry Harris-Foulkes estimate = -162.68567698 Ry estimated scf accuracy < 0.00000046 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 2.5 total cpu time spent up to now is 52.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 555 PWs) bands (ev): 0.2346 0.2346 0.2346 0.2346 1.0405 1.0405 1.6016 1.6016 1.6016 1.6016 6.2458 6.2458 37.0352 37.0352 37.0352 37.0352 38.0848 38.0848 39.8325 39.8325 39.8325 39.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 571 PWs) bands (ev): 0.2352 0.2352 0.2656 0.2656 1.0664 1.0664 1.5791 1.5791 1.6116 1.6116 6.4932 6.4932 34.9150 34.9150 36.4399 36.4399 36.7236 36.7236 37.1974 37.1974 38.1475 38.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 567 PWs) bands (ev): 0.2282 0.2282 0.3246 0.3246 1.1570 1.1570 1.5217 1.5217 1.6452 1.6452 7.2502 7.2502 30.7793 30.7793 34.5898 34.5898 35.2587 35.2587 36.1008 36.1008 37.1762 37.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 559 PWs) bands (ev): 0.2011 0.2011 0.3451 0.3451 1.3069 1.3069 1.4648 1.4648 1.7171 1.7171 8.5392 8.5392 26.5647 26.5647 32.7097 32.7097 33.2584 33.2584 35.5121 35.5121 36.7035 36.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 549 PWs) bands (ev): 0.1583 0.1583 0.3096 0.3096 1.3717 1.3717 1.5059 1.5059 1.8505 1.8505 10.3603 10.3603 22.5790 22.5790 31.1262 31.1262 31.8120 31.8120 35.0754 35.0754 36.4696 36.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 559 PWs) bands (ev): 0.1184 0.1184 0.2589 0.2589 1.3584 1.3584 1.5788 1.5788 2.0047 2.0047 12.6748 12.6748 18.9462 18.9462 30.0695 30.0695 30.9518 30.9518 34.8137 34.8137 36.3904 36.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 546 PWs) bands (ev): 0.1019 0.1019 0.2366 0.2366 1.3532 1.3532 1.6021 1.6021 2.0718 2.0718 14.8968 14.8968 16.2822 16.2822 29.7002 29.7002 30.6648 30.6648 34.7272 34.7272 36.3773 36.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0510 ( 571 PWs) bands (ev): 0.2352 0.2352 0.2656 0.2656 1.0664 1.0664 1.5791 1.5791 1.6116 1.6116 6.4932 6.4932 34.9150 34.9150 36.4399 36.4399 36.7236 36.7236 37.1974 37.1974 38.1475 38.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 563 PWs) bands (ev): 0.2373 0.2373 0.3064 0.3064 1.1239 1.1239 1.5407 1.5407 1.6307 1.6307 6.9964 6.9964 32.8066 32.8066 33.3033 33.3033 35.4233 35.4233 37.0455 37.0455 38.2739 38.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 567 PWs) bands (ev): 0.2282 0.2282 0.3246 0.3246 1.1570 1.1570 1.5217 1.5217 1.6452 1.6452 7.2502 7.2502 30.7793 30.7793 34.5898 34.5898 35.2587 35.2587 36.1008 36.1008 37.1762 37.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.2041 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.3062 ( 560 PWs) bands (ev): 0.2240 0.2240 0.3579 0.3579 1.3383 1.3383 1.4484 1.4484 1.7297 1.7297 9.3346 9.3346 26.8625 26.8625 27.4712 27.4712 32.0986 32.0986 37.0160 37.0160 38.9153 38.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768 0.4082 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0109 41.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 550 PWs) bands (ev): 0.1638 0.1638 0.3525 0.3525 1.3459 1.3459 1.5578 1.5578 1.9322 1.9322 15.8853 15.8853 16.8082 16.8082 24.8874 24.8874 29.9253 29.9253 36.6793 36.6793 41.6301 41.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 563 PWs) bands (ev): 0.2373 0.2373 0.3064 0.3064 1.1239 1.1239 1.5407 1.5407 1.6307 1.6307 6.9964 6.9964 32.8066 32.8066 33.3033 33.3033 35.4233 35.4233 37.0455 37.0455 38.2739 38.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.1531 ( 559 PWs) bands (ev): 0.2011 0.2011 0.3451 0.3451 1.3069 1.3069 1.4648 1.4648 1.7171 1.7171 8.5392 8.5392 26.5647 26.5647 32.7097 32.7097 33.2584 33.2584 35.5121 35.5121 36.7035 36.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.2552 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.3572 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 553 PWs) bands (ev): 0.1947 0.1947 0.4134 0.4134 1.3549 1.3549 1.5024 1.5024 1.8348 1.8348 13.2673 13.2673 21.8829 21.8829 22.5610 22.5610 30.1570 30.1570 37.7019 37.7019 39.7194 39.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.5613 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652-0.0510 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6428 38.8031 38.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.2041 ( 549 PWs) bands (ev): 0.1583 0.1583 0.3096 0.3096 1.3717 1.3717 1.5059 1.5059 1.8505 1.8505 10.3603 10.3603 22.5790 22.5790 31.1262 31.1262 31.8120 31.8120 35.0754 35.0754 36.4696 36.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0110 41.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.6124 ( 559 PWs) bands (ev): 0.1952 0.1952 0.4879 0.4879 1.3269 1.3269 1.5584 1.5584 1.7861 1.7861 18.3990 18.3990 18.5649 18.5649 18.7681 18.7681 29.6018 29.6018 39.3046 39.3046 39.4386 39.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536-0.1021 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536-0.0000 ( 560 PWs) bands (ev): 0.2240 0.2240 0.3579 0.3579 1.3383 1.3383 1.4484 1.4484 1.7297 1.7297 9.3346 9.3346 26.8625 26.8625 27.4712 27.4712 32.0986 32.0986 37.0160 37.0160 38.9153 38.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 559 PWs) bands (ev): 0.1184 0.1184 0.2589 0.2589 1.3584 1.3584 1.5788 1.5788 2.0047 2.0047 12.6748 12.6748 18.9462 18.9462 30.0695 30.0695 30.9518 30.9518 34.8137 34.8137 36.3904 36.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 550 PWs) bands (ev): 0.1638 0.1638 0.3525 0.3525 1.3459 1.3459 1.5578 1.5578 1.9322 1.9322 15.8853 15.8853 16.8082 16.8082 24.8874 24.8874 29.9253 29.9253 36.6793 36.6793 41.6301 41.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419-0.1531 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 546 PWs) bands (ev): 0.1019 0.1019 0.2366 0.2366 1.3532 1.3532 1.6021 1.6021 2.0718 2.0718 14.8968 14.8968 16.2822 16.2822 29.7002 29.7002 30.6648 30.6648 34.7272 34.7272 36.3773 36.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.2041 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.1021 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0107 41.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 553 PWs) bands (ev): 0.1947 0.1947 0.4134 0.4134 1.3549 1.3549 1.5024 1.5024 1.8348 1.8348 13.2673 13.2673 21.8829 21.8829 22.5610 22.5610 30.1570 30.1570 37.7019 37.7019 39.7194 39.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.0510 ( 571 PWs) bands (ev): 0.2352 0.2352 0.2656 0.2656 1.0664 1.0664 1.5791 1.5791 1.6116 1.6116 6.4932 6.4932 34.9150 34.9150 36.4399 36.4399 36.7236 36.7236 37.1974 37.1974 38.1475 38.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.0295 0.1531 ( 563 PWs) bands (ev): 0.2373 0.2373 0.3064 0.3064 1.1239 1.1239 1.5407 1.5407 1.6307 1.6307 6.9964 6.9964 32.8066 32.8066 33.3033 33.3033 35.4233 35.4233 37.0455 37.0455 38.2739 38.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.0295 0.2552 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6428 38.8031 38.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.0295 0.3572 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4854 38.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.0295 0.4593 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 563 PWs) bands (ev): 0.2373 0.2373 0.3064 0.3064 1.1239 1.1239 1.5407 1.5407 1.6307 1.6307 6.9964 6.9964 32.8066 32.8066 33.3033 33.3033 35.4233 35.4233 37.0455 37.0455 38.2739 38.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.1179 0.2041 ( 552 PWs) bands (ev): 0.2274 0.2274 0.3246 0.3246 1.2138 1.2138 1.5091 1.5091 1.6675 1.6675 7.7692 7.7692 30.7218 30.7218 31.3217 31.3217 31.4415 31.4415 38.3319 38.3319 40.2159 40.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.1179 0.3062 ( 560 PWs) bands (ev): 0.2156 0.2156 0.3306 0.3306 1.3267 1.3267 1.4700 1.4700 1.7324 1.7324 9.0788 9.0788 26.9165 26.9165 29.3473 29.3473 29.8103 29.8103 38.7341 38.7341 40.6128 40.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.1179 0.4082 ( 558 PWs) bands (ev): 0.1859 0.1859 0.3271 0.3271 1.3948 1.3948 1.4782 1.4782 1.8216 1.8216 10.9165 10.9165 22.9873 22.9873 28.0260 28.0260 28.6661 28.6661 38.4360 38.4360 40.2083 40.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.1566 0.1566 0.3111 0.3111 1.3935 1.3935 1.5383 1.5383 1.9085 1.9085 13.2431 13.2431 19.3892 19.3892 27.1754 27.1754 27.9666 27.9666 38.1098 38.1098 39.9406 39.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 560 PWs) bands (ev): 0.1449 0.1449 0.3017 0.3017 1.3911 1.3911 1.5627 1.5627 1.9457 1.9457 15.5783 15.5783 16.6286 16.6286 26.8799 26.8799 27.7308 27.7308 37.9886 37.9886 39.8591 39.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179-0.0000 ( 567 PWs) bands (ev): 0.2665 0.2665 0.2718 0.2718 1.0900 1.0900 1.5509 1.5509 1.6195 1.6195 6.7433 6.7433 34.8021 34.8021 34.8381 34.8381 35.4157 35.4158 36.0578 36.0578 38.2785 38.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2062 0.1531 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6428 38.8031 38.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2062 0.2552 ( 560 PWs) bands (ev): 0.2156 0.2156 0.3306 0.3306 1.3267 1.3267 1.4700 1.4700 1.7324 1.7324 9.0788 9.0788 26.9165 26.9165 29.3473 29.3473 29.8103 29.8103 38.7341 38.7341 40.6128 40.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2062 0.3572 ( 554 PWs) bands (ev): 0.2150 0.2150 0.3331 0.3331 1.3891 1.3891 1.4601 1.4601 1.7852 1.7852 10.6694 10.6694 25.1202 25.1202 25.8877 25.8877 28.2469 28.2469 39.8420 39.8420 42.3017 42.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2062 0.4593 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 572 PWs) bands (ev): 0.2692 0.2692 0.3364 0.3364 1.1738 1.1738 1.4934 1.4934 1.6347 1.6347 7.5057 7.5057 30.9637 30.9637 33.2045 33.2045 33.7046 33.7046 35.9329 35.9329 38.1018 38.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2946 0.2041 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2946 0.3062 ( 558 PWs) bands (ev): 0.1859 0.1859 0.3271 0.3271 1.3948 1.3948 1.4782 1.4782 1.8216 1.8216 10.9165 10.9165 22.9873 22.9873 28.0260 28.0260 28.6661 28.6661 38.4360 38.4360 40.2083 40.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2107 0.2107 0.4288 0.4288 1.4254 1.4254 1.4562 1.4562 1.7960 1.7960 15.0941 15.0941 20.6913 20.6913 21.3332 21.3332 26.6165 26.6165 41.1091 41.1091 42.9477 42.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 551 PWs) bands (ev): 0.2131 0.2131 0.4648 0.4648 1.4168 1.4168 1.4589 1.4589 1.7790 1.7790 17.7250 17.7250 17.9690 17.9690 20.7764 20.7764 26.3893 26.3893 41.4815 41.4815 43.0730 43.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946-0.1021 ( 566 PWs) bands (ev): 0.2501 0.2501 0.3668 0.3668 1.3062 1.3062 1.4454 1.4454 1.6864 1.6864 8.7990 8.7990 26.7701 26.7701 31.4153 31.4153 32.2047 32.2047 36.5919 36.5919 37.2853 37.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2946-0.0000 ( 565 PWs) bands (ev): 0.2878 0.2878 0.3766 0.3766 1.2735 1.2735 1.4407 1.4407 1.6456 1.6456 8.5398 8.5398 28.9460 28.9460 29.4531 29.4531 33.9832 33.9832 34.3569 34.3569 37.7759 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.3830 0.2552 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.1566 0.1566 0.3111 0.3111 1.3935 1.3935 1.5383 1.5383 1.9085 1.9085 13.2431 13.2431 19.3892 19.3892 27.1754 27.1754 27.9666 27.9666 38.1098 38.1098 39.9406 39.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2131 0.2131 0.4648 0.4648 1.4168 1.4168 1.4589 1.4589 1.7790 1.7790 17.7250 17.7250 17.9690 17.9690 20.7764 20.7764 26.3893 26.3893 41.4815 41.4815 43.0730 43.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3830-0.1531 ( 557 PWs) bands (ev): 0.2127 0.2127 0.3396 0.3396 1.3331 1.3331 1.5040 1.5040 1.8176 1.8176 10.6222 10.6222 22.7958 22.7958 29.9410 29.9410 31.0503 31.0503 36.5979 36.5979 37.1005 37.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.4714 0.3062 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 560 PWs) bands (ev): 0.1449 0.1449 0.3017 0.3017 1.3911 1.3911 1.5627 1.5627 1.9457 1.9457 15.5783 15.5783 16.6286 16.6286 26.8799 26.8799 27.7308 27.7308 37.9886 37.9886 39.8591 39.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.5103 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2107 0.2107 0.4288 0.4288 1.4254 1.4254 1.4562 1.4562 1.7960 1.7960 15.0941 15.0941 20.6913 20.6913 21.3332 21.3332 26.6165 26.6165 41.1091 41.1091 42.9477 42.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714-0.2041 ( 551 PWs) bands (ev): 0.1744 0.1744 0.2951 0.2951 1.3130 1.3130 1.5622 1.5622 1.9799 1.9799 12.9408 12.9408 19.1666 19.1666 28.9679 28.9679 30.3281 30.3281 36.2084 36.2084 37.2928 37.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 560 PWs) bands (ev): 0.2641 0.2641 0.4128 0.4128 1.2885 1.2885 1.5087 1.5087 1.7944 1.7944 11.9373 11.9373 23.5456 23.5456 24.2081 24.2081 32.8580 32.8580 34.5623 34.5623 37.4456 37.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4541 0.4541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.2552 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.1531 ( 556 PWs) bands (ev): 0.1566 0.1566 0.3111 0.3111 1.3935 1.3935 1.5383 1.5383 1.9085 1.9085 13.2431 13.2431 19.3892 19.3892 27.1754 27.1754 27.9666 27.9666 38.1098 38.1098 39.9406 39.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 552 PWs) bands (ev): 0.1578 0.1578 0.2756 0.2756 1.3059 1.3059 1.5798 1.5798 2.0501 2.0501 15.2159 15.2159 16.4519 16.4519 28.6275 28.6275 30.0827 30.0827 36.0791 36.0791 37.3468 37.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.4125-0.2041 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.1859 0.1859 0.3271 0.3271 1.3948 1.3948 1.4782 1.4782 1.8216 1.8216 10.9165 10.9165 22.9873 22.9873 28.0260 28.0260 28.6661 28.6661 38.4360 38.4360 40.2083 40.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2150 0.2150 0.3331 0.3331 1.3891 1.3891 1.4601 1.4601 1.7852 1.7852 10.6694 10.6694 25.1202 25.1202 25.8877 25.8877 28.2469 28.2469 39.8420 39.8420 42.3017 42.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.4125 0.3062 ( 551 PWs) bands (ev): 0.1744 0.1744 0.2951 0.2951 1.3130 1.3130 1.5622 1.5622 1.9799 1.9799 12.9408 12.9408 19.1666 19.1666 28.9679 28.9679 30.3281 30.3281 36.2084 36.2084 37.2928 37.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2413 0.2413 0.4178 0.4178 1.2263 1.2263 1.5982 1.5982 1.8980 1.8980 16.7653 16.7653 17.3679 17.3679 22.8360 22.8360 32.1137 32.1137 35.6028 35.6028 38.2902 38.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.4125-0.6124 ( 561 PWs) bands (ev): 0.2553 0.2553 0.4499 0.4499 1.2071 1.2071 1.6605 1.6605 1.8139 1.8139 16.7998 16.7998 19.5920 19.5920 19.9528 19.9528 32.6815 32.6815 35.9024 35.9024 37.2104 37.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.3241-0.1531 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4854 38.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.3241-0.0510 ( 560 PWs) bands (ev): 0.2156 0.2156 0.3306 0.3306 1.3267 1.3267 1.4700 1.4700 1.7324 1.7324 9.0788 9.0788 26.9165 26.9165 29.3473 29.3473 29.8103 29.8103 38.7341 38.7341 40.6128 40.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.3241 0.2552 ( 557 PWs) bands (ev): 0.2127 0.2127 0.3396 0.3396 1.3331 1.3331 1.5040 1.5040 1.8176 1.8176 10.6222 10.6222 22.7958 22.7958 29.9410 29.9410 31.0503 31.0503 36.5979 36.5979 37.1005 37.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.3241-0.6634 ( 561 PWs) bands (ev): 0.2553 0.2553 0.4499 0.4499 1.2071 1.2071 1.6605 1.6605 1.8139 1.8139 16.7998 16.7998 19.5920 19.5920 19.9528 19.9528 32.6815 32.6815 35.9024 35.9024 37.2104 37.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.2357-0.1021 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.2357 0.0000 ( 552 PWs) bands (ev): 0.2274 0.2274 0.3246 0.3246 1.2138 1.2138 1.5091 1.5091 1.6675 1.6675 7.7692 7.7692 30.7218 30.7218 31.3217 31.3217 31.4415 31.4415 38.3319 38.3319 40.2159 40.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.2357 0.2041 ( 566 PWs) bands (ev): 0.2501 0.2501 0.3668 0.3668 1.3062 1.3062 1.4454 1.4454 1.6864 1.6864 8.7990 8.7990 26.7701 26.7701 31.4153 31.4153 32.2047 32.2047 36.5919 36.5919 37.2853 37.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.2357 0.3062 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.2357 0.4082 ( 560 PWs) bands (ev): 0.2641 0.2641 0.4128 0.4128 1.2885 1.2885 1.5087 1.5087 1.7944 1.7944 11.9373 11.9373 23.5456 23.5456 24.2081 24.2081 32.8580 32.8580 34.5623 34.5623 37.4456 37.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4541 0.4541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357-0.7144 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.2357-0.6124 ( 558 PWs) bands (ev): 0.2413 0.2413 0.4178 0.4178 1.2263 1.2263 1.5982 1.5982 1.8980 1.8980 16.7653 16.7653 17.3679 17.3679 22.8360 22.8360 32.1137 32.1137 35.6028 35.6028 38.2902 38.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.1473-0.0510 ( 563 PWs) bands (ev): 0.2373 0.2373 0.3064 0.3064 1.1239 1.1239 1.5407 1.5407 1.6307 1.6307 6.9964 6.9964 32.8066 32.8066 33.3033 33.3033 35.4233 35.4233 37.0455 37.0456 38.2739 38.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.1473 0.1531 ( 572 PWs) bands (ev): 0.2692 0.2692 0.3364 0.3364 1.1738 1.1738 1.4934 1.4934 1.6347 1.6347 7.5057 7.5057 30.9637 30.9637 33.2045 33.2045 33.7046 33.7046 35.9329 35.9329 38.1018 38.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.1473 0.2552 ( 565 PWs) bands (ev): 0.2878 0.2878 0.3766 0.3766 1.2735 1.2735 1.4407 1.4407 1.6456 1.6456 8.5398 8.5398 28.9460 28.9460 29.4531 29.4531 33.9832 33.9832 34.3569 34.3569 37.7759 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.1473 0.3572 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.1473 0.4593 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 571 PWs) bands (ev): 0.2352 0.2352 0.2656 0.2656 1.0664 1.0664 1.5791 1.5791 1.6116 1.6116 6.4932 6.4932 34.9150 34.9150 36.4399 36.4399 36.7236 36.7236 37.1974 37.1974 38.1475 38.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.0589 0.1021 ( 567 PWs) bands (ev): 0.2665 0.2665 0.2718 0.2718 1.0900 1.0900 1.5509 1.5509 1.6195 1.6195 6.7433 6.7433 34.8021 34.8021 34.8381 34.8381 35.4157 35.4158 36.0578 36.0578 38.2785 38.2785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.0589 0.2041 ( 572 PWs) bands (ev): 0.2692 0.2692 0.3364 0.3364 1.1738 1.1738 1.4934 1.4934 1.6347 1.6347 7.5057 7.5057 30.9637 30.9637 33.2045 33.2045 33.7046 33.7046 35.9329 35.9330 38.1018 38.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.0589 0.3062 ( 566 PWs) bands (ev): 0.2501 0.2501 0.3668 0.3668 1.3062 1.3062 1.4454 1.4454 1.6864 1.6864 8.7990 8.7990 26.7701 26.7701 31.4153 31.4153 32.2047 32.2047 36.5919 36.5919 37.2853 37.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.0589 0.4082 ( 557 PWs) bands (ev): 0.2127 0.2127 0.3396 0.3396 1.3331 1.3331 1.5040 1.5040 1.8176 1.8176 10.6222 10.6222 22.7958 22.7958 29.9410 29.9410 31.0503 31.0503 36.5979 36.5979 37.1005 37.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.1744 0.1744 0.2951 0.2951 1.3130 1.3130 1.5622 1.5622 1.9799 1.9799 12.9408 12.9408 19.1666 19.1666 28.9679 28.9679 30.3281 30.3281 36.2084 36.2084 37.2928 37.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 552 PWs) bands (ev): 0.1578 0.1578 0.2756 0.2756 1.3059 1.3059 1.5798 1.5798 2.0501 2.0501 15.2159 15.2159 16.4519 16.4519 28.6275 28.6275 30.0827 30.0827 36.0791 36.0791 37.3468 37.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 567 PWs) bands (ev): 0.2282 0.2282 0.3246 0.3246 1.1570 1.1570 1.5217 1.5217 1.6452 1.6452 7.2502 7.2502 30.7793 30.7793 34.5898 34.5898 35.2587 35.2587 36.1008 36.1008 37.1762 37.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0589 0.2041 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0589 0.3062 ( 560 PWs) bands (ev): 0.2240 0.2240 0.3579 0.3579 1.3383 1.3383 1.4484 1.4484 1.7297 1.7297 9.3346 9.3346 26.8625 26.8625 27.4712 27.4712 32.0986 32.0986 37.0160 37.0160 38.9153 38.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0589 0.4082 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0107 41.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 550 PWs) bands (ev): 0.1638 0.1638 0.3525 0.3525 1.3459 1.3459 1.5578 1.5578 1.9322 1.9322 15.8853 15.8853 16.8082 16.8082 24.8874 24.8874 29.9253 29.9253 36.6793 36.6793 41.6301 41.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 563 PWs) bands (ev): 0.2373 0.2373 0.3064 0.3064 1.1239 1.1239 1.5407 1.5407 1.6307 1.6307 6.9964 6.9964 32.8066 32.8066 33.3033 33.3033 35.4233 35.4233 37.0455 37.0456 38.2739 38.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1473 0.1531 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1473 0.2552 ( 560 PWs) bands (ev): 0.2156 0.2156 0.3306 0.3306 1.3267 1.3267 1.4700 1.4700 1.7324 1.7324 9.0788 9.0788 26.9165 26.9165 29.3473 29.3473 29.8103 29.8103 38.7341 38.7341 40.6128 40.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1473 0.3572 ( 554 PWs) bands (ev): 0.2150 0.2150 0.3331 0.3331 1.3891 1.3891 1.4601 1.4601 1.7852 1.7852 10.6694 10.6694 25.1202 25.1202 25.8877 25.8877 28.2469 28.2469 39.8420 39.8420 42.3017 42.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1473 0.4593 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 572 PWs) bands (ev): 0.2692 0.2692 0.3364 0.3364 1.1738 1.1738 1.4934 1.4934 1.6347 1.6347 7.5057 7.5057 30.9637 30.9637 33.2045 33.2045 33.7046 33.7046 35.9329 35.9329 38.1018 38.1018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2357 0.2041 ( 560 PWs) bands (ev): 0.2240 0.2240 0.3579 0.3579 1.3383 1.3383 1.4484 1.4484 1.7297 1.7297 9.3346 9.3346 26.8625 26.8625 27.4712 27.4712 32.0986 32.0986 37.0160 37.0160 38.9153 38.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2357 0.3062 ( 554 PWs) bands (ev): 0.2150 0.2150 0.3331 0.3331 1.3891 1.3891 1.4601 1.4601 1.7852 1.7852 10.6694 10.6694 25.1202 25.1202 25.8877 25.8877 28.2469 28.2469 39.8420 39.8420 42.3017 42.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2357 0.4082 ( 559 PWs) bands (ev): 0.2469 0.2469 0.3347 0.3347 1.3986 1.3986 1.4814 1.4814 1.7943 1.7943 12.5224 12.5224 23.5709 23.5709 24.5917 24.5917 24.8833 24.8833 42.2126 42.2126 44.6249 44.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1145 0.1145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.5103 ( 551 PWs) bands (ev): 0.2606 0.2606 0.3835 0.3835 1.3771 1.3771 1.5074 1.5074 1.7780 1.7780 14.8493 14.8493 20.7076 20.7076 23.2958 23.2958 24.0575 24.0575 42.9821 42.9821 45.1005 45.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 552 PWs) bands (ev): 0.2618 0.2618 0.4136 0.4136 1.3639 1.3639 1.5186 1.5186 1.7672 1.7672 17.4552 17.4552 17.7553 17.7553 22.9889 22.9889 23.8177 23.8177 43.0001 43.0001 45.3355 45.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2357-0.1021 ( 565 PWs) bands (ev): 0.2878 0.2878 0.3766 0.3766 1.2735 1.2735 1.4407 1.4407 1.6456 1.6456 8.5398 8.5398 28.9460 28.9460 29.4531 29.4531 33.9832 33.9832 34.3569 34.3569 37.7759 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2357-0.0000 ( 555 PWs) bands (ev): 0.3544 0.3544 0.3580 0.3580 1.2389 1.2389 1.4408 1.4408 1.6011 1.6011 8.2782 8.2782 30.8056 30.8056 31.4906 31.4906 32.0680 32.0680 32.2666 32.2666 40.0115 40.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3241 0.2552 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2606 0.2606 0.3835 0.3835 1.3771 1.3771 1.5074 1.5074 1.7780 1.7780 14.8493 14.8493 20.7076 20.7076 23.2958 23.2958 24.0575 24.0575 42.9821 42.9821 45.1005 45.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3241 0.5613 ( 542 PWs) bands (ev): 0.3027 0.3027 0.4371 0.4371 1.2981 1.2981 1.5548 1.5548 1.7295 1.7295 17.3619 17.3619 19.9846 19.9846 20.5762 20.5762 23.2509 23.2509 44.7463 44.7463 45.8153 45.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3241-0.1531 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3241-0.0510 ( 564 PWs) bands (ev): 0.3547 0.3547 0.4118 0.4118 1.3172 1.3172 1.4342 1.4342 1.5987 1.5987 9.5764 9.5764 27.3325 27.3325 29.3963 29.3963 30.8373 30.8373 32.8303 32.8303 40.0834 40.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4125 0.3062 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0108 41.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 552 PWs) bands (ev): 0.2618 0.2618 0.4136 0.4136 1.3639 1.3639 1.5186 1.5186 1.7672 1.7672 17.4552 17.4552 17.7553 17.7553 22.9889 22.9889 23.8177 23.8177 43.0001 43.0001 45.3355 45.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 542 PWs) bands (ev): 0.3027 0.3027 0.4371 0.4371 1.2981 1.2981 1.5548 1.5548 1.7295 1.7295 17.3619 17.3619 19.9846 19.9846 20.5762 20.5762 23.2509 23.2509 44.7463 44.7463 45.8153 45.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4125-0.2041 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 561 PWs) bands (ev): 0.3246 0.3246 0.4061 0.4061 1.2722 1.2722 1.5045 1.5045 1.7428 1.7428 11.3971 11.3971 23.4271 23.4271 27.9494 27.9494 29.8748 29.8748 34.2721 34.2721 39.3684 39.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125-0.0000 ( 562 PWs) bands (ev): 0.3569 0.3569 0.4373 0.4373 1.2929 1.2929 1.4915 1.4915 1.6547 1.6547 11.1346 11.1346 25.6006 25.6006 26.1884 26.1884 31.3974 31.3974 31.7786 31.7786 39.7022 39.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.5009 0.3572 ( 550 PWs) bands (ev): 0.1638 0.1638 0.3525 0.3525 1.3459 1.3459 1.5578 1.5578 1.9322 1.9322 15.8853 15.8853 16.8082 16.8082 24.8874 24.8874 29.9253 29.9253 36.6793 36.6793 41.6301 41.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2606 0.2606 0.3835 0.3835 1.3771 1.3771 1.5074 1.5074 1.7780 1.7780 14.8493 14.8493 20.7076 20.7076 23.2958 23.2958 24.0575 24.0575 42.9821 42.9821 45.1005 45.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5009-0.2552 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.2823 0.2823 0.3814 0.3814 1.2215 1.2215 1.5418 1.5418 1.9295 1.9295 13.7153 13.7153 19.8238 19.8238 27.0163 27.0163 29.2854 29.2854 36.1041 36.1041 38.8796 38.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0108 41.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0252 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 559 PWs) bands (ev): 0.2469 0.2469 0.3347 0.3347 1.3986 1.3986 1.4814 1.4814 1.7943 1.7943 12.5224 12.5224 23.5709 23.5709 24.5917 24.5917 24.8833 24.8833 42.2126 42.2126 44.6249 44.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1145 0.1145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714 0.3062 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 562 PWs) bands (ev): 0.2622 0.2622 0.3706 0.3706 1.2028 1.2028 1.5552 1.5552 2.0066 2.0066 16.1267 16.1267 16.9803 16.9803 26.6919 26.6919 29.0868 29.0868 37.9080 37.9080 38.5787 38.5787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.6124 ( 555 PWs) bands (ev): 0.3207 0.3207 0.4131 0.4131 1.1778 1.1778 1.6377 1.6377 1.8712 1.8712 15.4928 15.4928 21.1349 21.1349 21.6444 21.6444 32.3904 32.3904 32.7900 32.7900 37.3994 37.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3830-0.1531 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2150 0.2150 0.3331 0.3331 1.3891 1.3891 1.4601 1.4601 1.7852 1.7852 10.6694 10.6694 25.1202 25.1202 25.8877 25.8877 28.2469 28.2469 39.8420 39.8420 42.3017 42.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3830 0.2552 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.2823 0.2823 0.3814 0.3814 1.2215 1.2215 1.5418 1.5418 1.9295 1.9295 13.7153 13.7153 19.8238 19.8238 27.0163 27.0163 29.2854 29.2854 36.1041 36.1041 38.8796 38.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830-0.6634 ( 557 PWs) bands (ev): 0.3231 0.3231 0.3971 0.3971 1.1546 1.1546 1.6975 1.6975 1.8771 1.8771 18.0876 18.0876 18.3786 18.3786 21.1339 21.1339 32.3480 32.3480 34.7610 34.7610 35.0481 35.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946-0.1021 ( 560 PWs) bands (ev): 0.2240 0.2240 0.3579 0.3579 1.3383 1.3383 1.4484 1.4484 1.7297 1.7297 9.3346 9.3346 26.8625 26.8625 27.4712 27.4712 32.0986 32.0986 37.0160 37.0160 38.9153 38.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946 0.0000 ( 560 PWs) bands (ev): 0.2156 0.2156 0.3306 0.3306 1.3267 1.3267 1.4700 1.4700 1.7324 1.7324 9.0788 9.0788 26.9165 26.9165 29.3473 29.3473 29.8103 29.8103 38.7341 38.7341 40.6128 40.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946 0.2041 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946 0.3062 ( 561 PWs) bands (ev): 0.3246 0.3246 0.4061 0.4061 1.2722 1.2722 1.5045 1.5045 1.7428 1.7428 11.3971 11.3971 23.4271 23.4271 27.9494 27.9494 29.8748 29.8748 34.2721 34.2721 39.3684 39.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.4082 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 555 PWs) bands (ev): 0.3207 0.3207 0.4131 0.4131 1.1778 1.1778 1.6377 1.6377 1.8712 1.8712 15.4928 15.4928 21.1349 21.1349 21.6444 21.6444 32.3904 32.3904 32.7900 32.7900 37.3994 37.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2946-0.6124 ( 557 PWs) bands (ev): 0.3231 0.3231 0.3971 0.3971 1.1546 1.1546 1.6975 1.6975 1.8771 1.8771 18.0876 18.0876 18.3786 18.3786 21.1339 21.1339 32.3480 32.3480 34.7610 34.7610 35.0481 35.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2062-0.0510 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2062 0.1531 ( 565 PWs) bands (ev): 0.2878 0.2878 0.3766 0.3766 1.2735 1.2735 1.4407 1.4407 1.6456 1.6456 8.5398 8.5398 28.9460 28.9460 29.4531 29.4531 33.9832 33.9832 34.3569 34.3569 37.7759 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2062 0.2552 ( 564 PWs) bands (ev): 0.3547 0.3547 0.4118 0.4118 1.3172 1.3172 1.4342 1.4342 1.5987 1.5987 9.5764 9.5764 27.3325 27.3325 29.3963 29.3963 30.8373 30.8373 32.8303 32.8303 40.0835 40.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2062 0.3572 ( 562 PWs) bands (ev): 0.3569 0.3569 0.4373 0.4373 1.2929 1.2929 1.4915 1.4915 1.6547 1.6547 11.1346 11.1346 25.6006 25.6006 26.1884 26.1884 31.3974 31.3974 31.7786 31.7786 39.7022 39.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2062 0.4593 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.0000 ( 567 PWs) bands (ev): 0.2282 0.2282 0.3246 0.3246 1.1570 1.1570 1.5217 1.5217 1.6452 1.6452 7.2502 7.2502 30.7793 30.7793 34.5898 34.5898 35.2587 35.2587 36.1008 36.1008 37.1762 37.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.1021 ( 572 PWs) bands (ev): 0.2692 0.2692 0.3364 0.3364 1.1738 1.1738 1.4934 1.4934 1.6347 1.6347 7.5057 7.5057 30.9637 30.9637 33.2045 33.2045 33.7046 33.7046 35.9329 35.9329 38.1018 38.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.2041 ( 555 PWs) bands (ev): 0.3544 0.3544 0.3580 0.3580 1.2389 1.2389 1.4408 1.4408 1.6011 1.6011 8.2782 8.2782 30.8056 30.8056 31.4906 31.4906 32.0680 32.0680 32.2666 32.2666 40.0116 40.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.3062 ( 564 PWs) bands (ev): 0.3547 0.3547 0.4118 0.4118 1.3172 1.3172 1.4342 1.4342 1.5987 1.5987 9.5764 9.5764 27.3325 27.3325 29.3963 29.3963 30.8373 30.8373 32.8303 32.8303 40.0834 40.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1179 0.4082 ( 561 PWs) bands (ev): 0.3246 0.3246 0.4061 0.4061 1.2722 1.2722 1.5045 1.5045 1.7428 1.7428 11.3971 11.3971 23.4271 23.4271 27.9494 27.9494 29.8748 29.8748 34.2721 34.2721 39.3684 39.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.5103 ( 556 PWs) bands (ev): 0.2823 0.2823 0.3814 0.3814 1.2215 1.2215 1.5418 1.5418 1.9295 1.9295 13.7153 13.7153 19.8238 19.8238 27.0163 27.0163 29.2854 29.2854 36.1041 36.1041 38.8796 38.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 562 PWs) bands (ev): 0.2622 0.2622 0.3706 0.3706 1.2028 1.2028 1.5552 1.5552 2.0066 2.0066 16.1267 16.1267 16.9803 16.9803 26.6919 26.6919 29.0868 29.0868 37.9080 37.9080 38.5787 38.5787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 563 PWs) bands (ev): 0.2373 0.2373 0.3064 0.3064 1.1239 1.1239 1.5407 1.5407 1.6307 1.6307 6.9964 6.9964 32.8066 32.8066 33.3033 33.3033 35.4233 35.4233 37.0455 37.0456 38.2739 38.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0295 0.1531 ( 572 PWs) bands (ev): 0.2692 0.2692 0.3364 0.3364 1.1738 1.1738 1.4934 1.4934 1.6347 1.6347 7.5057 7.5057 30.9637 30.9637 33.2045 33.2045 33.7046 33.7046 35.9329 35.9329 38.1018 38.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0295 0.2552 ( 565 PWs) bands (ev): 0.2878 0.2878 0.3766 0.3766 1.2735 1.2735 1.4407 1.4407 1.6456 1.6456 8.5398 8.5398 28.9460 28.9460 29.4531 29.4531 33.9832 33.9832 34.3569 34.3569 37.7759 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0295 0.3572 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0295 0.4593 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 559 PWs) bands (ev): 0.2011 0.2011 0.3451 0.3451 1.3069 1.3069 1.4648 1.4648 1.7171 1.7171 8.5392 8.5392 26.5647 26.5647 32.7097 32.7097 33.2584 33.2584 35.5121 35.5121 36.7035 36.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0884 0.2552 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.3572 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 553 PWs) bands (ev): 0.1947 0.1947 0.4134 0.4134 1.3549 1.3549 1.5024 1.5024 1.8348 1.8348 13.2673 13.2673 21.8829 21.8829 22.5610 22.5610 30.1570 30.1570 37.7019 37.7019 39.7194 39.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.5613 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.0510 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1768 0.2041 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1768 0.3062 ( 558 PWs) bands (ev): 0.1859 0.1859 0.3271 0.3271 1.3948 1.3948 1.4782 1.4782 1.8216 1.8216 10.9165 10.9165 22.9873 22.9873 28.0260 28.0260 28.6661 28.6661 38.4360 38.4360 40.2083 40.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2107 0.2107 0.4288 0.4288 1.4254 1.4254 1.4562 1.4562 1.7960 1.7960 15.0941 15.0941 20.6913 20.6913 21.3332 21.3332 26.6165 26.6165 41.1091 41.1091 42.9477 42.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 551 PWs) bands (ev): 0.2131 0.2131 0.4648 0.4648 1.4168 1.4168 1.4589 1.4589 1.7790 1.7790 17.7250 17.7250 17.9690 17.9690 20.7764 20.7764 26.3893 26.3893 41.4815 41.4815 43.0730 43.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.1021 ( 566 PWs) bands (ev): 0.2501 0.2501 0.3668 0.3668 1.3062 1.3062 1.4454 1.4454 1.6864 1.6864 8.7990 8.7990 26.7701 26.7701 31.4153 31.4153 32.2047 32.2047 36.5919 36.5919 37.2853 37.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1768-0.0000 ( 565 PWs) bands (ev): 0.2878 0.2878 0.3766 0.3766 1.2735 1.2735 1.4407 1.4407 1.6456 1.6456 8.5398 8.5398 28.9460 28.9460 29.4531 29.4531 33.9832 33.9832 34.3569 34.3569 37.7759 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2652 0.2552 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0360 43.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2606 0.2606 0.3835 0.3835 1.3771 1.3771 1.5074 1.5074 1.7780 1.7780 14.8493 14.8493 20.7076 20.7076 23.2958 23.2958 24.0575 24.0575 42.9821 42.9821 45.1005 45.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5613 ( 542 PWs) bands (ev): 0.3027 0.3027 0.4371 0.4371 1.2981 1.2981 1.5548 1.5548 1.7295 1.7295 17.3619 17.3619 19.9846 19.9846 20.5762 20.5762 23.2509 23.2509 44.7463 44.7463 45.8153 45.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2652-0.1531 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2652-0.0510 ( 564 PWs) bands (ev): 0.3547 0.3547 0.4118 0.4118 1.3172 1.3172 1.4342 1.4342 1.5987 1.5987 9.5764 9.5764 27.3325 27.3325 29.3963 29.3963 30.8373 30.8373 32.8303 32.8303 40.0835 40.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536 0.3062 ( 553 PWs) bands (ev): 0.1947 0.1947 0.4134 0.4134 1.3549 1.3549 1.5024 1.5024 1.8348 1.8348 13.2673 13.2673 21.8829 21.8829 22.5610 22.5610 30.1570 30.1570 37.7019 37.7019 39.7194 39.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.4082 ( 551 PWs) bands (ev): 0.2107 0.2107 0.4288 0.4288 1.4254 1.4254 1.4562 1.4562 1.7960 1.7960 15.0941 15.0941 20.6913 20.6913 21.3332 21.3332 26.6165 26.6165 41.1091 41.1091 42.9477 42.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 542 PWs) bands (ev): 0.3027 0.3027 0.4371 0.4371 1.2981 1.2981 1.5548 1.5548 1.7295 1.7295 17.3619 17.3619 19.9846 19.9846 20.5762 20.5762 23.2509 23.2509 44.7463 44.7463 45.8153 45.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536 0.6124 ( 544 PWs) bands (ev): 0.4006 0.4006 0.4006 0.4006 1.2234 1.2234 1.6492 1.6492 1.6492 1.6492 19.4298 19.4298 19.9373 19.9373 20.4726 20.4726 20.4726 20.4726 48.1687 48.1691 48.2930 48.2930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536-0.2041 ( 560 PWs) bands (ev): 0.2641 0.2641 0.4128 0.4128 1.2885 1.2885 1.5087 1.5087 1.7944 1.7944 11.9373 11.9373 23.5456 23.5456 24.2081 24.2081 32.8580 32.8580 34.5623 34.5623 37.4456 37.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4541 0.4541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.1021 ( 562 PWs) bands (ev): 0.3569 0.3569 0.4373 0.4373 1.2929 1.2929 1.4915 1.4915 1.6547 1.6547 11.1346 11.1346 25.6006 25.6006 26.1884 26.1884 31.3974 31.3974 31.7786 31.7786 39.7022 39.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536-0.0000 ( 570 PWs) bands (ev): 0.3878 0.3878 0.4644 0.4644 1.3550 1.3550 1.4933 1.4933 1.5170 1.5170 10.8673 10.8673 27.2096 27.2096 27.8558 27.8558 29.4279 29.4279 29.9616 29.9616 42.8827 42.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4419 0.3572 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 551 PWs) bands (ev): 0.2131 0.2131 0.4648 0.4648 1.4168 1.4168 1.4589 1.4589 1.7790 1.7790 17.7250 17.7250 17.9690 17.9690 20.7764 20.7764 26.3893 26.3893 41.4815 41.4815 43.0730 43.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5613 ( 542 PWs) bands (ev): 0.3027 0.3027 0.4371 0.4371 1.2981 1.2981 1.5548 1.5548 1.7295 1.7295 17.3619 17.3619 19.9846 19.9846 20.5762 20.5762 23.2509 23.2509 44.7463 44.7463 45.8153 45.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4419-0.2552 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4419-0.1531 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.3502 0.3502 0.4626 0.4626 1.3103 1.3103 1.5057 1.5057 1.7086 1.7086 12.6651 12.6651 24.3389 24.3389 26.1308 26.1308 28.8368 28.8368 30.5745 30.5745 40.8930 40.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5303 0.4082 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303 0.5103 ( 551 PWs) bands (ev): 0.2107 0.2107 0.4288 0.4288 1.4254 1.4254 1.4562 1.4562 1.7960 1.7960 15.0941 15.0941 20.6913 20.6913 21.3332 21.3332 26.6165 26.6165 41.1091 41.1091 42.9477 42.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303 0.6124 ( 551 PWs) bands (ev): 0.2606 0.2606 0.3835 0.3835 1.3771 1.3771 1.5074 1.5074 1.7780 1.7780 14.8493 14.8493 20.7076 20.7076 23.2958 23.2958 24.0575 24.0575 42.9821 42.9821 45.1005 45.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303 0.9186 ( 558 PWs) bands (ev): 0.2413 0.2413 0.4178 0.4178 1.2263 1.2263 1.5982 1.5982 1.8980 1.8980 16.7653 16.7653 17.3679 17.3679 22.8360 22.8360 32.1137 32.1137 35.6028 35.6028 38.2902 38.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303-0.2041 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5303-0.1021 ( 557 PWs) bands (ev): 0.3039 0.3039 0.4251 0.4251 1.2383 1.2383 1.5670 1.5670 1.9034 1.9034 14.9525 14.9525 20.8819 20.8819 25.1716 25.1716 28.3736 28.3736 32.4572 32.4572 37.7371 37.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5303-0.0000 ( 558 PWs) bands (ev): 0.3053 0.3053 0.4216 0.4216 1.2930 1.2930 1.5768 1.5768 1.8489 1.8489 14.6847 14.6847 23.0290 23.0290 23.5744 23.5744 29.5705 29.5705 30.0332 30.0332 37.5536 37.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 553 PWs) bands (ev): 0.1947 0.1947 0.4134 0.4134 1.3549 1.3549 1.5024 1.5024 1.8348 1.8348 13.2673 13.2673 21.8829 21.8829 22.5610 22.5610 30.1570 30.1570 37.7019 37.7019 39.7194 39.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.0510 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 552 PWs) bands (ev): 0.2844 0.2844 0.4059 0.4059 1.2116 1.2116 1.5924 1.5924 1.9830 1.9830 17.5013 17.5013 17.9239 17.9239 24.8437 24.8437 28.2149 28.2149 34.4459 34.4459 35.3361 35.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 550 PWs) bands (ev): 0.2804 0.2804 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3536-0.1021 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.1859 0.1859 0.3271 0.3271 1.3948 1.3948 1.4782 1.4782 1.8216 1.8216 10.9165 10.9165 22.9873 22.9873 28.0260 28.0260 28.6661 28.6661 38.4360 38.4360 40.2083 40.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 560 PWs) bands (ev): 0.2641 0.2641 0.4128 0.4128 1.2885 1.2885 1.5087 1.5087 1.7944 1.7944 11.9373 11.9373 23.5456 23.5456 24.2081 24.2081 32.8580 32.8580 34.5623 34.5623 37.4456 37.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4541 0.4541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536 0.3062 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.3039 0.3039 0.4251 0.4251 1.2383 1.2383 1.5670 1.5670 1.9034 1.9034 14.9525 14.9525 20.8819 20.8819 25.1716 25.1716 28.3736 28.3736 32.4572 32.4572 37.7371 37.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536-0.7144 ( 550 PWs) bands (ev): 0.2804 0.2804 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3536-0.6124 ( 541 PWs) bands (ev): 0.2940 0.2940 0.3118 0.3118 1.2636 1.2636 1.7238 1.7238 1.9535 1.9535 19.4924 19.4924 19.8414 19.8414 20.0891 20.0891 31.5035 31.5035 31.7501 31.7501 31.9488 31.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2652-0.0510 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652 0.1531 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2652 0.2552 ( 562 PWs) bands (ev): 0.3569 0.3569 0.4373 0.4373 1.2929 1.2929 1.4915 1.4915 1.6547 1.6547 11.1346 11.1346 25.6006 25.6006 26.1884 26.1884 31.3974 31.3974 31.7786 31.7786 39.7022 39.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2652 0.3572 ( 558 PWs) bands (ev): 0.3502 0.3502 0.4626 0.4626 1.3103 1.3103 1.5057 1.5057 1.7086 1.7086 12.6651 12.6651 24.3389 24.3389 26.1308 26.1308 28.8368 28.8368 30.5745 30.5745 40.8930 40.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2652 0.4593 ( 558 PWs) bands (ev): 0.3053 0.3053 0.4216 0.4216 1.2930 1.2930 1.5768 1.5768 1.8489 1.8489 14.6847 14.6847 23.0290 23.0290 23.5744 23.5744 29.5705 29.5705 30.0332 30.0332 37.5536 37.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652-0.6634 ( 550 PWs) bands (ev): 0.2805 0.2805 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 559 PWs) bands (ev): 0.2011 0.2011 0.3451 0.3451 1.3069 1.3069 1.4648 1.4648 1.7171 1.7171 8.5392 8.5392 26.5647 26.5647 32.7097 32.7097 33.2584 33.2584 35.5121 35.5121 36.7035 36.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.1021 ( 566 PWs) bands (ev): 0.2501 0.2501 0.3668 0.3668 1.3062 1.3062 1.4454 1.4454 1.6864 1.6864 8.7990 8.7990 26.7701 26.7701 31.4153 31.4153 32.2047 32.2047 36.5919 36.5919 37.2853 37.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.2041 ( 564 PWs) bands (ev): 0.3547 0.3547 0.4118 0.4118 1.3172 1.3172 1.4342 1.4342 1.5987 1.5987 9.5764 9.5764 27.3325 27.3325 29.3963 29.3963 30.8373 30.8373 32.8303 32.8303 40.0835 40.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.3062 ( 570 PWs) bands (ev): 0.3878 0.3878 0.4644 0.4644 1.3550 1.3550 1.4933 1.4933 1.5170 1.5170 10.8673 10.8673 27.2096 27.2096 27.8558 27.8558 29.4279 29.4279 29.9616 29.9616 42.8827 42.8831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.4082 ( 558 PWs) bands (ev): 0.3502 0.3502 0.4626 0.4626 1.3103 1.3103 1.5057 1.5057 1.7086 1.7086 12.6651 12.6651 24.3389 24.3389 26.1308 26.1308 28.8368 28.8368 30.5745 30.5745 40.8930 40.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.5103 ( 557 PWs) bands (ev): 0.3039 0.3039 0.4251 0.4251 1.2383 1.2383 1.5670 1.5670 1.9034 1.9034 14.9525 14.9525 20.8819 20.8819 25.1716 25.1716 28.3736 28.3736 32.4572 32.4572 37.7371 37.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.6124 ( 552 PWs) bands (ev): 0.2844 0.2844 0.4059 0.4059 1.2116 1.2116 1.5924 1.5924 1.9830 1.9830 17.5013 17.5013 17.9239 17.9239 24.8437 24.8437 28.2149 28.2149 34.4459 34.4459 35.3361 35.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0884 0.1531 ( 565 PWs) bands (ev): 0.2878 0.2878 0.3766 0.3766 1.2735 1.2735 1.4407 1.4407 1.6456 1.6456 8.5398 8.5398 28.9460 28.9460 29.4531 29.4531 33.9832 33.9832 34.3569 34.3569 37.7759 37.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0884 0.2552 ( 564 PWs) bands (ev): 0.3547 0.3547 0.4118 0.4118 1.3172 1.3172 1.4342 1.4342 1.5987 1.5987 9.5764 9.5764 27.3325 27.3325 29.3963 29.3963 30.8373 30.8373 32.8303 32.8303 40.0834 40.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0884 0.3572 ( 562 PWs) bands (ev): 0.3569 0.3569 0.4373 0.4373 1.2929 1.2929 1.4915 1.4915 1.6547 1.6547 11.1346 11.1346 25.6006 25.6006 26.1884 26.1884 31.3974 31.3974 31.7786 31.7786 39.7022 39.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0884 0.4593 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0217 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1021 ( 565 PWs) bands (ev): 0.2281 0.2281 0.3436 0.3436 1.2425 1.2425 1.4832 1.4832 1.6762 1.6762 8.0242 8.0242 28.7862 28.7862 31.3185 31.3185 33.5633 33.5633 36.6427 36.6427 38.8031 38.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.2041 ( 566 PWs) bands (ev): 0.2501 0.2501 0.3668 0.3668 1.3062 1.3062 1.4454 1.4454 1.6864 1.6864 8.7990 8.7990 26.7701 26.7701 31.4153 31.4153 32.2047 32.2047 36.5919 36.5919 37.2853 37.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.3062 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.4082 ( 560 PWs) bands (ev): 0.2641 0.2641 0.4128 0.4128 1.2885 1.2885 1.5087 1.5087 1.7944 1.7944 11.9373 11.9373 23.5456 23.5456 24.2081 24.2081 32.8580 32.8580 34.5623 34.5623 37.4456 37.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4541 0.4541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.5103 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.6124 ( 558 PWs) bands (ev): 0.2413 0.2413 0.4178 0.4178 1.2263 1.2263 1.5982 1.5982 1.8980 1.8980 16.7653 16.7653 17.3679 17.3679 22.8360 22.8360 32.1137 32.1137 35.6028 35.6028 38.2902 38.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.0000 ( 552 PWs) bands (ev): 0.2274 0.2274 0.3246 0.3246 1.2138 1.2138 1.5091 1.5091 1.6675 1.6675 7.7692 7.7692 30.7218 30.7218 31.3217 31.3217 31.4415 31.4415 38.3319 38.3319 40.2159 40.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179 0.2041 ( 549 PWs) bands (ev): 0.1583 0.1583 0.3096 0.3096 1.3717 1.3717 1.5059 1.5059 1.8505 1.8505 10.3603 10.3603 22.5790 22.5790 31.1262 31.1262 31.8120 31.8120 35.0754 35.0754 36.4696 36.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0108 41.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179 0.6124 ( 559 PWs) bands (ev): 0.1952 0.1952 0.4879 0.4879 1.3269 1.3269 1.5584 1.5584 1.7861 1.7861 18.3990 18.3990 18.5649 18.5649 18.7681 18.7681 29.6018 29.6018 39.3046 39.3046 39.4386 39.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179-0.1021 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1179-0.0000 ( 560 PWs) bands (ev): 0.2240 0.2240 0.3579 0.3579 1.3383 1.3383 1.4484 1.4484 1.7297 1.7297 9.3346 9.3346 26.8625 26.8625 27.4712 27.4712 32.0986 32.0986 37.0160 37.0160 38.9153 38.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2062 0.2552 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.1566 0.1566 0.3111 0.3111 1.3935 1.3935 1.5383 1.5383 1.9085 1.9085 13.2431 13.2431 19.3892 19.3892 27.1754 27.1754 27.9666 27.9666 38.1098 38.1098 39.9406 39.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2131 0.2131 0.4648 0.4648 1.4168 1.4168 1.4589 1.4589 1.7790 1.7790 17.7250 17.7250 17.9690 17.9690 20.7764 20.7764 26.3893 26.3893 41.4815 41.4815 43.0730 43.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2062-0.1531 ( 557 PWs) bands (ev): 0.2127 0.2127 0.3396 0.3396 1.3331 1.3331 1.5040 1.5040 1.8176 1.8176 10.6222 10.6222 22.7958 22.7958 29.9410 29.9410 31.0503 31.0503 36.5979 36.5979 37.1005 37.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946 0.3062 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0108 41.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 552 PWs) bands (ev): 0.2618 0.2618 0.4136 0.4136 1.3639 1.3639 1.5186 1.5186 1.7672 1.7672 17.4552 17.4552 17.7553 17.7553 22.9889 22.9889 23.8177 23.8177 43.0001 43.0001 45.3355 45.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946 0.6124 ( 542 PWs) bands (ev): 0.3027 0.3027 0.4371 0.4371 1.2981 1.2981 1.5548 1.5548 1.7295 1.7295 17.3619 17.3619 19.9846 19.9846 20.5762 20.5762 23.2509 23.2509 44.7463 44.7463 45.8153 45.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2946-0.2041 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 561 PWs) bands (ev): 0.3246 0.3246 0.4061 0.4061 1.2722 1.2722 1.5045 1.5045 1.7428 1.7428 11.3971 11.3971 23.4271 23.4271 27.9494 27.9494 29.8748 29.8748 34.2721 34.2721 39.3684 39.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946-0.0000 ( 562 PWs) bands (ev): 0.3569 0.3569 0.4373 0.4373 1.2929 1.2929 1.4915 1.4915 1.6547 1.6547 11.1346 11.1346 25.6006 25.6006 26.1884 26.1884 31.3974 31.3974 31.7786 31.7786 39.7022 39.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3830 0.3572 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 551 PWs) bands (ev): 0.2131 0.2131 0.4648 0.4648 1.4168 1.4168 1.4589 1.4589 1.7790 1.7790 17.7250 17.7250 17.9690 17.9690 20.7764 20.7764 26.3893 26.3893 41.4815 41.4815 43.0730 43.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5613 ( 542 PWs) bands (ev): 0.3027 0.3027 0.4371 0.4371 1.2981 1.2981 1.5548 1.5548 1.7295 1.7295 17.3619 17.3619 19.9846 19.9846 20.5762 20.5762 23.2509 23.2509 44.7463 44.7463 45.8153 45.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3830-0.2552 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3830-0.1531 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.3502 0.3502 0.4626 0.4626 1.3103 1.3103 1.5057 1.5057 1.7086 1.7086 12.6651 12.6651 24.3389 24.3389 26.1308 26.1308 28.8368 28.8368 30.5745 30.5745 40.8930 40.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714 0.4082 ( 559 PWs) bands (ev): 0.1952 0.1952 0.4879 0.4879 1.3269 1.3269 1.5584 1.5584 1.7861 1.7861 18.3990 18.3990 18.5649 18.5649 18.7681 18.7681 29.6018 29.6018 39.3046 39.3046 39.4386 39.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714 0.5103 ( 551 PWs) bands (ev): 0.2131 0.2131 0.4648 0.4648 1.4168 1.4168 1.4589 1.4589 1.7790 1.7790 17.7250 17.7250 17.9690 17.9690 20.7764 20.7764 26.3893 26.3893 41.4815 41.4815 43.0730 43.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714 0.6124 ( 552 PWs) bands (ev): 0.2618 0.2618 0.4136 0.4136 1.3639 1.3639 1.5186 1.5186 1.7672 1.7672 17.4552 17.4552 17.7553 17.7553 22.9889 22.9889 23.8177 23.8177 43.0001 43.0001 45.3355 45.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714 0.9186 ( 561 PWs) bands (ev): 0.2553 0.2553 0.4499 0.4499 1.2071 1.2071 1.6605 1.6605 1.8139 1.8139 16.7998 16.7998 19.5920 19.5920 19.9528 19.9528 32.6815 32.6815 35.9024 35.9024 37.2104 37.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714-0.2041 ( 555 PWs) bands (ev): 0.3207 0.3207 0.4131 0.4131 1.1778 1.1778 1.6377 1.6377 1.8712 1.8712 15.4928 15.4928 21.1349 21.1349 21.6444 21.6444 32.3904 32.3904 32.7900 32.7900 37.3994 37.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4714-0.1021 ( 558 PWs) bands (ev): 0.3053 0.3053 0.4216 0.4216 1.2930 1.2930 1.5768 1.5768 1.8489 1.8489 14.6847 14.6847 23.0290 23.0290 23.5744 23.5744 29.5705 29.5705 30.0332 30.0332 37.5536 37.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.0000 ( 558 PWs) bands (ev): 0.2918 0.2918 0.4210 0.4210 1.4667 1.4667 1.4679 1.4679 1.8074 1.8074 14.4109 14.4109 24.3188 24.3188 24.9382 24.9382 27.7293 27.7293 28.5538 28.5538 37.3995 37.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5598 0.5613 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 561 PWs) bands (ev): 0.2553 0.2553 0.4499 0.4499 1.2071 1.2071 1.6605 1.6605 1.8139 1.8139 16.7998 16.7998 19.5920 19.5920 19.9528 19.9528 32.6815 32.6815 35.9024 35.9024 37.2104 37.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5598 0.9696 ( 557 PWs) bands (ev): 0.3231 0.3231 0.3971 0.3971 1.1546 1.1546 1.6975 1.6975 1.8771 1.8771 18.0876 18.0876 18.3786 18.3786 21.1339 21.1339 32.3480 32.3480 34.7610 34.7610 35.0481 35.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5598-0.1531 ( 550 PWs) bands (ev): 0.2804 0.2804 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5598-0.0510 ( 550 PWs) bands (ev): 0.2342 0.2342 0.3314 0.3314 1.4275 1.4275 1.6102 1.6102 1.9560 1.9560 16.6163 16.6163 22.1432 22.1432 23.7232 23.7232 27.6595 27.6595 29.2174 29.2174 34.2186 34.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.1021 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0109 41.0111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.1566 0.1566 0.3111 0.3111 1.3935 1.3935 1.5383 1.5383 1.9085 1.9085 13.2431 13.2431 19.3892 19.3892 27.1754 27.1754 27.9666 27.9666 38.1098 38.1098 39.9406 39.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125 0.3062 ( 555 PWs) bands (ev): 0.3207 0.3207 0.4131 0.4131 1.1778 1.1778 1.6377 1.6377 1.8712 1.8712 15.4928 15.4928 21.1349 21.1349 21.6444 21.6444 32.3904 32.3904 32.7900 32.7900 37.3994 37.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125 0.4082 ( 550 PWs) bands (ev): 0.2804 0.2804 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125-0.7144 ( 546 PWs) bands (ev): 0.2174 0.2174 0.2850 0.2850 1.4127 1.4127 1.6623 1.6623 2.0242 2.0242 19.0834 19.0834 19.4078 19.4078 23.3665 23.3665 27.5739 27.5739 31.2921 31.2921 31.5798 31.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4125-0.6124 ( 547 PWs) bands (ev): 0.1971 0.1971 0.2416 0.2416 1.4686 1.4686 1.6878 1.6878 2.0411 2.0411 18.9424 18.9424 21.3748 21.3748 21.8473 21.8473 28.5840 28.5840 29.0635 29.0635 31.2647 31.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3241-0.0510 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.3053 0.3053 0.4216 0.4216 1.2930 1.2930 1.5768 1.5768 1.8489 1.8489 14.6847 14.6847 23.0290 23.0290 23.5744 23.5744 29.5705 29.5705 30.0332 30.0332 37.5536 37.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.4593 ( 550 PWs) bands (ev): 0.2342 0.2342 0.3314 0.3314 1.4275 1.4275 1.6102 1.6102 1.9560 1.9560 16.6163 16.6163 22.1432 22.1432 23.7232 23.7232 27.6595 27.6595 29.2174 29.2174 34.2186 34.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241-0.6634 ( 547 PWs) bands (ev): 0.1971 0.1971 0.2416 0.2416 1.4686 1.4686 1.6878 1.6878 2.0411 2.0411 18.9424 18.9424 21.3748 21.3748 21.8473 21.8473 28.5840 28.5840 29.0635 29.0635 31.2647 31.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2357 0.0000 ( 549 PWs) bands (ev): 0.1583 0.1583 0.3096 0.3096 1.3717 1.3717 1.5059 1.5059 1.8505 1.8505 10.3603 10.3603 22.5790 22.5790 31.1262 31.1262 31.8120 31.8120 35.0754 35.0754 36.4696 36.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.2127 0.2127 0.3396 0.3396 1.3331 1.3331 1.5040 1.5040 1.8176 1.8176 10.6222 10.6222 22.7958 22.7958 29.9410 29.9410 31.0503 31.0503 36.5979 36.5979 37.1005 37.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 561 PWs) bands (ev): 0.3246 0.3246 0.4061 0.4061 1.2722 1.2722 1.5045 1.5045 1.7428 1.7428 11.3971 11.3971 23.4271 23.4271 27.9494 27.9494 29.8748 29.8748 34.2721 34.2721 39.3684 39.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.3062 ( 558 PWs) bands (ev): 0.3502 0.3502 0.4626 0.4626 1.3103 1.3103 1.5057 1.5057 1.7086 1.7086 12.6651 12.6651 24.3389 24.3389 26.1308 26.1308 28.8368 28.8368 30.5745 30.5745 40.8929 40.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 558 PWs) bands (ev): 0.2918 0.2918 0.4210 0.4210 1.4667 1.4667 1.4679 1.4679 1.8074 1.8074 14.4109 14.4109 24.3188 24.3188 24.9382 24.9382 27.7293 27.7293 28.5538 28.5538 37.3995 37.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 550 PWs) bands (ev): 0.2342 0.2342 0.3314 0.3314 1.4275 1.4275 1.6102 1.6102 1.9560 1.9560 16.6163 16.6163 22.1432 22.1432 23.7232 23.7232 27.6595 27.6595 29.2174 29.2174 34.2186 34.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357-0.6124 ( 546 PWs) bands (ev): 0.2174 0.2174 0.2850 0.2850 1.4127 1.4127 1.6623 1.6623 2.0242 2.0242 19.0834 19.0834 19.4078 19.4078 23.3665 23.3665 27.5739 27.5739 31.2921 31.2921 31.5798 31.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0510 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 562 PWs) bands (ev): 0.3569 0.3569 0.4373 0.4373 1.2929 1.2929 1.4915 1.4915 1.6547 1.6547 11.1346 11.1346 25.6006 25.6006 26.1884 26.1884 31.3974 31.3974 31.7786 31.7786 39.7022 39.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 558 PWs) bands (ev): 0.3502 0.3502 0.4626 0.4626 1.3103 1.3103 1.5057 1.5057 1.7086 1.7086 12.6651 12.6651 24.3389 24.3389 26.1308 26.1308 28.8368 28.8368 30.5745 30.5745 40.8930 40.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 558 PWs) bands (ev): 0.3053 0.3053 0.4216 0.4216 1.2930 1.2930 1.5768 1.5768 1.8489 1.8489 14.6847 14.6847 23.0290 23.0290 23.5744 23.5744 29.5705 29.5705 30.0332 30.0332 37.5536 37.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.5613 ( 550 PWs) bands (ev): 0.2805 0.2805 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0589 0.1021 ( 560 PWs) bands (ev): 0.2240 0.2240 0.3579 0.3579 1.3383 1.3383 1.4484 1.4484 1.7297 1.7297 9.3346 9.3346 26.8625 26.8625 27.4712 27.4712 32.0986 32.0986 37.0160 37.0160 38.9153 38.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0589 0.2041 ( 564 PWs) bands (ev): 0.2715 0.2715 0.3892 0.3892 1.3229 1.3229 1.4598 1.4598 1.7179 1.7179 10.1058 10.1058 25.0913 25.0913 27.7723 27.7723 32.5990 32.5990 35.0750 35.0750 37.5728 37.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0589 0.3062 ( 561 PWs) bands (ev): 0.3246 0.3246 0.4061 0.4061 1.2722 1.2722 1.5045 1.5045 1.7428 1.7428 11.3971 11.3971 23.4271 23.4271 27.9494 27.9494 29.8748 29.8748 34.2721 34.2721 39.3684 39.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.4082 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0217 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 555 PWs) bands (ev): 0.3207 0.3207 0.4131 0.4131 1.1778 1.1778 1.6377 1.6377 1.8712 1.8712 15.4928 15.4928 21.1349 21.1349 21.6444 21.6444 32.3904 32.3904 32.7900 32.7900 37.3994 37.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0589 0.6124 ( 557 PWs) bands (ev): 0.3231 0.3231 0.3971 0.3971 1.1546 1.1546 1.6975 1.6975 1.8771 1.8771 18.0876 18.0876 18.3786 18.3786 21.1339 21.1339 32.3480 32.3480 34.7610 34.7610 35.0481 35.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0589-0.0000 ( 560 PWs) bands (ev): 0.2156 0.2156 0.3306 0.3306 1.3267 1.3267 1.4700 1.4700 1.7324 1.7324 9.0788 9.0788 26.9165 26.9165 29.3473 29.3473 29.8103 29.8103 38.7341 38.7341 40.6128 40.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0295 0.1531 ( 561 PWs) bands (ev): 0.1967 0.1967 0.3411 0.3411 1.3603 1.3603 1.4615 1.4615 1.7681 1.7681 9.5878 9.5878 24.6845 24.6845 29.8311 29.8311 31.9778 31.9778 36.1397 36.1397 38.4853 38.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0295 0.2552 ( 557 PWs) bands (ev): 0.2127 0.2127 0.3396 0.3396 1.3331 1.3331 1.5040 1.5040 1.8176 1.8176 10.6222 10.6222 22.7958 22.7958 29.9410 29.9410 31.0503 31.0503 36.5979 36.5979 37.1005 37.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0295 0.5613 ( 561 PWs) bands (ev): 0.2553 0.2553 0.4499 0.4499 1.2071 1.2071 1.6605 1.6605 1.8139 1.8139 16.7998 16.7998 19.5920 19.5920 19.9528 19.9528 32.6815 32.6815 35.9024 35.9024 37.2104 37.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0295-0.0510 ( 560 PWs) bands (ev): 0.2156 0.2156 0.3306 0.3306 1.3267 1.3267 1.4700 1.4700 1.7324 1.7324 9.0788 9.0788 26.9165 26.9165 29.3473 29.3473 29.8103 29.8103 38.7341 38.7341 40.6128 40.6128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 559 PWs) bands (ev): 0.1184 0.1184 0.2589 0.2589 1.3584 1.3584 1.5788 1.5788 2.0047 2.0047 12.6748 12.6748 18.9462 18.9462 30.0695 30.0695 30.9518 30.9518 34.8137 34.8137 36.3904 36.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 550 PWs) bands (ev): 0.1638 0.1638 0.3525 0.3525 1.3459 1.3459 1.5578 1.5578 1.9322 1.9322 15.8853 15.8853 16.8082 16.8082 24.8874 24.8874 29.9253 29.9253 36.6793 36.6793 41.6301 41.6302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.1473-0.1531 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 560 PWs) bands (ev): 0.1449 0.1449 0.3017 0.3017 1.3911 1.3911 1.5627 1.5627 1.9457 1.9457 15.5783 15.5783 16.6286 16.6286 26.8799 26.8799 27.7308 27.7308 37.9886 37.9886 39.8591 39.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.5103 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2107 0.2107 0.4288 0.4288 1.4254 1.4254 1.4562 1.4562 1.7960 1.7960 15.0941 15.0941 20.6913 20.6913 21.3332 21.3332 26.6165 26.6165 41.1091 41.1091 42.9477 42.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.2357-0.2041 ( 551 PWs) bands (ev): 0.1744 0.1744 0.2951 0.2951 1.3130 1.3130 1.5622 1.5622 1.9799 1.9799 12.9408 12.9408 19.1666 19.1666 28.9679 28.9679 30.3281 30.3281 36.2084 36.2084 37.2928 37.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 560 PWs) bands (ev): 0.2641 0.2641 0.4128 0.4128 1.2885 1.2885 1.5087 1.5087 1.7944 1.7944 11.9373 11.9373 23.5456 23.5456 24.2081 24.2081 32.8580 32.8580 34.5623 34.5623 37.4456 37.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4541 0.4541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241 0.3572 ( 550 PWs) bands (ev): 0.1638 0.1638 0.3525 0.3525 1.3459 1.3459 1.5578 1.5578 1.9322 1.9322 15.8853 15.8853 16.8082 16.8082 24.8874 24.8874 29.9253 29.9253 36.6793 36.6793 41.6301 41.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.2606 0.2606 0.3835 0.3835 1.3771 1.3771 1.5074 1.5074 1.7780 1.7780 14.8493 14.8493 20.7076 20.7076 23.2958 23.2958 24.0575 24.0575 42.9821 42.9821 45.1005 45.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.3241-0.2552 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.2823 0.2823 0.3814 0.3814 1.2215 1.2215 1.5418 1.5418 1.9295 1.9295 13.7153 13.7153 19.8238 19.8238 27.0163 27.0163 29.2854 29.2854 36.1041 36.1041 38.8796 38.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.4125 0.5103 ( 551 PWs) bands (ev): 0.2107 0.2107 0.4288 0.4288 1.4254 1.4254 1.4562 1.4562 1.7960 1.7960 15.0941 15.0941 20.6913 20.6913 21.3332 21.3332 26.6165 26.6165 41.1091 41.1091 42.9477 42.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.4125 0.6124 ( 551 PWs) bands (ev): 0.2606 0.2606 0.3835 0.3835 1.3771 1.3771 1.5074 1.5074 1.7780 1.7780 14.8493 14.8493 20.7076 20.7076 23.2958 23.2958 24.0575 24.0575 42.9821 42.9821 45.1005 45.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.4125 0.9186 ( 558 PWs) bands (ev): 0.2413 0.2413 0.4178 0.4178 1.2263 1.2263 1.5982 1.5982 1.8980 1.8980 16.7653 16.7653 17.3679 17.3679 22.8360 22.8360 32.1137 32.1137 35.6028 35.6028 38.2902 38.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.4125-0.2041 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125-0.1021 ( 557 PWs) bands (ev): 0.3039 0.3039 0.4251 0.4251 1.2383 1.2383 1.5670 1.5670 1.9034 1.9034 14.9525 14.9525 20.8819 20.8819 25.1716 25.1716 28.3736 28.3736 32.4572 32.4572 37.7371 37.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125-0.0000 ( 558 PWs) bands (ev): 0.3053 0.3053 0.4216 0.4216 1.2930 1.2930 1.5768 1.5768 1.8489 1.8489 14.6847 14.6847 23.0290 23.0290 23.5744 23.5744 29.5705 29.5705 30.0332 30.0332 37.5536 37.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.4593 ( 557 PWs) bands (ev): 0.1892 0.1892 0.4455 0.4455 1.3385 1.3385 1.5395 1.5395 1.8325 1.8325 15.8191 15.8191 18.8340 18.8340 21.7222 21.7222 29.7504 29.7504 38.0088 38.0088 40.3821 40.3821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.5009 0.5613 ( 554 PWs) bands (ev): 0.1901 0.1901 0.3783 0.3783 1.4213 1.4213 1.4960 1.4960 1.8416 1.8416 15.3127 15.3127 18.3801 18.3801 24.0037 24.0037 26.8227 26.8227 39.9237 39.9237 43.2184 43.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 561 PWs) bands (ev): 0.2553 0.2553 0.4499 0.4499 1.2071 1.2071 1.6605 1.6605 1.8139 1.8139 16.7998 16.7998 19.5920 19.5920 19.9528 19.9528 32.6815 32.6815 35.9024 35.9024 37.2104 37.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.5009 0.9696 ( 557 PWs) bands (ev): 0.3231 0.3231 0.3971 0.3971 1.1546 1.1546 1.6975 1.6975 1.8771 1.8771 18.0876 18.0876 18.3786 18.3786 21.1339 21.1339 32.3480 32.3480 34.7610 34.7610 35.0481 35.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.5009-0.1531 ( 550 PWs) bands (ev): 0.2804 0.2804 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.5009-0.0510 ( 550 PWs) bands (ev): 0.2342 0.2342 0.3314 0.3314 1.4275 1.4275 1.6102 1.6102 1.9560 1.9560 16.6163 16.6163 22.1432 22.1432 23.7232 23.7232 27.6595 27.6595 29.2174 29.2174 34.2186 34.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 550 PWs) bands (ev): 0.1638 0.1638 0.3525 0.3525 1.3459 1.3459 1.5578 1.5578 1.9322 1.9322 15.8853 15.8853 16.8082 16.8082 24.8874 24.8874 29.9253 29.9253 36.6793 36.6793 41.6301 41.6302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 560 PWs) bands (ev): 0.1449 0.1449 0.3017 0.3017 1.3911 1.3911 1.5627 1.5627 1.9457 1.9457 15.5783 15.5783 16.6286 16.6286 26.8799 26.8799 27.7308 27.7308 37.9886 37.9886 39.8591 39.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.8165 ( 558 PWs) bands (ev): 0.2413 0.2413 0.4178 0.4178 1.2263 1.2263 1.5982 1.5982 1.8980 1.8980 16.7653 16.7653 17.3679 17.3679 22.8360 22.8360 32.1137 32.1137 35.6028 35.6028 38.2902 38.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.5893 0.9186 ( 557 PWs) bands (ev): 0.3231 0.3231 0.3971 0.3971 1.1546 1.1546 1.6975 1.6975 1.8771 1.8771 18.0876 18.0876 18.3786 18.3786 21.1339 21.1339 32.3480 32.3480 34.7610 34.7610 35.0481 35.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.5893 1.0206 ( 541 PWs) bands (ev): 0.2940 0.2940 0.3118 0.3118 1.2636 1.2636 1.7238 1.7238 1.9535 1.9535 19.4924 19.4924 19.8414 19.8414 20.0891 20.0891 31.5035 31.5035 31.7501 31.7501 31.9488 31.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.5893-0.1021 ( 547 PWs) bands (ev): 0.1971 0.1971 0.2416 0.2416 1.4686 1.4686 1.6878 1.6878 2.0411 2.0411 18.9424 18.9424 21.3748 21.3748 21.8473 21.8473 28.5840 28.5840 29.0635 29.0635 31.2647 31.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.5893-0.0000 ( 542 PWs) bands (ev): 0.1572 0.1572 0.2102 0.2102 1.6111 1.6111 1.6276 1.6276 2.0669 2.0669 18.6614 18.6614 22.4324 22.4324 23.0182 23.0182 26.8896 26.8896 27.7605 27.7605 31.0972 31.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.3830-0.0510 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830 0.3572 ( 550 PWs) bands (ev): 0.2805 0.2805 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.3830 0.4593 ( 547 PWs) bands (ev): 0.1971 0.1971 0.2416 0.2416 1.4686 1.4686 1.6878 1.6878 2.0411 2.0411 18.9424 18.9424 21.3748 21.3748 21.8473 21.8473 28.5840 28.5840 29.0635 29.0635 31.2647 31.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.3830-0.6634 ( 550 PWs) bands (ev): 0.1345 0.1345 0.1517 0.1517 1.6178 1.6178 1.6929 1.6929 2.1228 2.1228 20.6790 20.6790 21.2209 21.2209 22.4579 22.4579 27.0422 27.0422 28.4450 28.4450 28.7565 28.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.2946 0.0000 ( 559 PWs) bands (ev): 0.1184 0.1184 0.2589 0.2589 1.3584 1.3584 1.5788 1.5788 2.0047 2.0047 12.6748 12.6748 18.9462 18.9462 30.0695 30.0695 30.9518 30.9518 34.8137 34.8137 36.3904 36.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 551 PWs) bands (ev): 0.1744 0.1744 0.2951 0.2951 1.3130 1.3130 1.5622 1.5622 1.9799 1.9799 12.9408 12.9408 19.1666 19.1666 28.9679 28.9679 30.3281 30.3281 36.2084 36.2084 37.2928 37.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.2823 0.2823 0.3814 0.3814 1.2215 1.2215 1.5418 1.5418 1.9295 1.9295 13.7153 13.7153 19.8238 19.8238 27.0163 27.0163 29.2854 29.2854 36.1041 36.1041 38.8796 38.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.3039 0.3039 0.4251 0.4251 1.2383 1.2383 1.5670 1.5670 1.9034 1.9034 14.9525 14.9525 20.8819 20.8819 25.1716 25.1716 28.3736 28.3736 32.4572 32.4572 37.7371 37.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.4082 ( 550 PWs) bands (ev): 0.2342 0.2342 0.3314 0.3314 1.4275 1.4275 1.6102 1.6102 1.9560 1.9560 16.6163 16.6163 22.1432 22.1432 23.7232 23.7232 27.6595 27.6595 29.2174 29.2174 34.2186 34.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 542 PWs) bands (ev): 0.1572 0.1572 0.2102 0.2102 1.6111 1.6111 1.6276 1.6276 2.0669 2.0669 18.6614 18.6614 22.4324 22.4324 23.0182 23.0182 26.8896 26.8896 27.7605 27.7605 31.0972 31.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.2946-0.6124 ( 550 PWs) bands (ev): 0.1345 0.1345 0.1517 0.1517 1.6178 1.6178 1.6929 1.6929 2.1228 2.1228 20.6790 20.6790 21.2209 21.2209 22.4579 22.4579 27.0422 27.0422 28.4450 28.4450 28.7565 28.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.2062 0.0510 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.3053 0.3053 0.4216 0.4216 1.2930 1.2930 1.5768 1.5768 1.8489 1.8489 14.6847 14.6847 23.0290 23.0290 23.5744 23.5744 29.5705 29.5705 30.0332 30.0332 37.5536 37.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.4593 ( 550 PWs) bands (ev): 0.2342 0.2342 0.3314 0.3314 1.4275 1.4275 1.6102 1.6102 1.9560 1.9560 16.6163 16.6163 22.1432 22.1432 23.7232 23.7232 27.6595 27.6595 29.2174 29.2174 34.2186 34.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5613 ( 547 PWs) bands (ev): 0.1971 0.1971 0.2416 0.2416 1.4686 1.4686 1.6878 1.6878 2.0411 2.0411 18.9424 18.9424 21.3748 21.3748 21.8473 21.8473 28.5840 28.5840 29.0635 29.0635 31.2647 31.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.1179 0.1021 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 560 PWs) bands (ev): 0.2641 0.2641 0.4128 0.4128 1.2885 1.2885 1.5087 1.5087 1.7944 1.7944 11.9373 11.9373 23.5456 23.5456 24.2081 24.2081 32.8580 32.8580 34.5623 34.5623 37.4456 37.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4541 0.4541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.3062 ( 557 PWs) bands (ev): 0.3256 0.3256 0.4269 0.4269 1.2272 1.2272 1.5445 1.5445 1.8210 1.8210 13.2013 13.2013 22.1507 22.1507 24.8686 24.8686 30.7025 30.7025 33.2720 33.2720 39.0216 39.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 557 PWs) bands (ev): 0.3039 0.3039 0.4251 0.4251 1.2383 1.2383 1.5670 1.5670 1.9034 1.9034 14.9525 14.9525 20.8819 20.8819 25.1716 25.1716 28.3736 28.3736 32.4572 32.4572 37.7371 37.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.5103 ( 550 PWs) bands (ev): 0.2804 0.2804 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.1179 0.6124 ( 541 PWs) bands (ev): 0.2940 0.2940 0.3118 0.3118 1.2636 1.2636 1.7238 1.7238 1.9535 1.9535 19.4924 19.4924 19.8414 19.8414 20.0891 20.0891 31.5035 31.5035 31.7501 31.7501 31.9488 31.9488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.1179-0.0000 ( 558 PWs) bands (ev): 0.1859 0.1859 0.3271 0.3271 1.3948 1.3948 1.4782 1.4782 1.8216 1.8216 10.9165 10.9165 22.9873 22.9873 28.0260 28.0260 28.6661 28.6661 38.4360 38.4360 40.2083 40.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2003 0.2003 0.3656 0.3656 1.3665 1.3665 1.4772 1.4772 1.8127 1.8127 11.1728 11.1728 23.1908 23.1908 25.9700 25.9700 30.9300 30.9300 36.9261 36.9261 39.7506 39.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2379 0.2379 0.3669 0.3669 1.2893 1.2893 1.5280 1.5280 1.8646 1.8646 12.1875 12.1875 21.3106 21.3106 26.7048 26.7048 31.5162 31.5162 35.6987 35.6987 38.1013 38.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.2823 0.2823 0.3814 0.3814 1.2215 1.2215 1.5418 1.5418 1.9295 1.9295 13.7153 13.7153 19.8238 19.8238 27.0163 27.0163 29.2854 29.2854 36.1041 36.1041 38.8796 38.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295 0.5613 ( 557 PWs) bands (ev): 0.3231 0.3231 0.3971 0.3971 1.1546 1.1546 1.6975 1.6975 1.8771 1.8771 18.0876 18.0876 18.3786 18.3786 21.1339 21.1339 32.3480 32.3480 34.7610 34.7610 35.0481 35.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.0295-0.0510 ( 554 PWs) bands (ev): 0.2150 0.2150 0.3331 0.3331 1.3891 1.3891 1.4601 1.4601 1.7852 1.7852 10.6694 10.6694 25.1202 25.1202 25.8877 25.8877 28.2469 28.2469 39.8420 39.8420 42.3017 42.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0589 0.2041 ( 560 PWs) bands (ev): 0.1565 0.1565 0.3039 0.3039 1.3622 1.3622 1.5366 1.5366 1.9068 1.9068 11.6687 11.6687 20.8734 20.8734 28.7370 28.7370 30.8528 30.8528 35.7949 35.7949 38.1639 38.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 551 PWs) bands (ev): 0.1744 0.1744 0.2951 0.2951 1.3130 1.3130 1.5622 1.5622 1.9799 1.9799 12.9408 12.9408 19.1666 19.1666 28.9679 28.9679 30.3281 30.3281 36.2084 36.2084 37.2928 37.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2413 0.2413 0.4178 0.4178 1.2263 1.2263 1.5982 1.5982 1.8980 1.8980 16.7653 16.7653 17.3679 17.3679 22.8360 22.8360 32.1137 32.1137 35.6028 35.6028 38.2902 38.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.0589 0.6124 ( 561 PWs) bands (ev): 0.2553 0.2553 0.4499 0.4499 1.2071 1.2071 1.6605 1.6605 1.8139 1.8139 16.7998 16.7998 19.5920 19.5920 19.9528 19.9528 32.6815 32.6815 35.9024 35.9024 37.2104 37.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.0589-0.1021 ( 558 PWs) bands (ev): 0.1859 0.1859 0.3271 0.3271 1.3948 1.3948 1.4782 1.4782 1.8216 1.8216 10.9165 10.9165 22.9873 22.9873 28.0260 28.0260 28.6661 28.6661 38.4360 38.4360 40.2083 40.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2150 0.2150 0.3331 0.3331 1.3891 1.3891 1.4601 1.4601 1.7852 1.7852 10.6694 10.6694 25.1202 25.1202 25.8877 25.8877 28.2469 28.2469 39.8420 39.8420 42.3017 42.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1768-0.3062 ( 546 PWs) bands (ev): 0.1019 0.1019 0.2366 0.2366 1.3532 1.3532 1.6021 1.6021 2.0718 2.0718 14.8968 14.8968 16.2822 16.2822 29.7002 29.7002 30.6648 30.6648 34.7272 34.7272 36.3773 36.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0108 41.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 553 PWs) bands (ev): 0.1947 0.1947 0.4134 0.4134 1.3549 1.3549 1.5024 1.5024 1.8348 1.8348 13.2673 13.2673 21.8829 21.8829 22.5610 22.5610 30.1570 30.1570 37.7019 37.7019 39.7194 39.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.2552 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.1566 0.1566 0.3111 0.3111 1.3935 1.3935 1.5383 1.5383 1.9085 1.9085 13.2431 13.2431 19.3892 19.3892 27.1754 27.1754 27.9666 27.9666 38.1098 38.1098 39.9406 39.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 552 PWs) bands (ev): 0.1578 0.1578 0.2756 0.2756 1.3059 1.3059 1.5798 1.5798 2.0501 2.0501 15.2159 15.2159 16.4519 16.4519 28.6275 28.6275 30.0827 30.0827 36.0791 36.0791 37.3468 37.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2041 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0108 41.0111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0252 43.0359 43.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 559 PWs) bands (ev): 0.2469 0.2469 0.3347 0.3347 1.3986 1.3986 1.4814 1.4814 1.7943 1.7943 12.5224 12.5224 23.5709 23.5709 24.5917 24.5917 24.8833 24.8833 42.2126 42.2126 44.6249 44.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1145 0.1145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.3062 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 562 PWs) bands (ev): 0.2622 0.2622 0.3706 0.3706 1.2028 1.2028 1.5552 1.5552 2.0066 2.0066 16.1267 16.1267 16.9803 16.9803 26.6919 26.6919 29.0868 29.0868 37.9080 37.9080 38.5786 38.5787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.6124 ( 555 PWs) bands (ev): 0.3207 0.3207 0.4131 0.4131 1.1778 1.1778 1.6377 1.6377 1.8712 1.8712 15.4928 15.4928 21.1349 21.1349 21.6444 21.6444 32.3904 32.3904 32.7900 32.7900 37.3994 37.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884-0.1531 ( 553 PWs) bands (ev): 0.1947 0.1947 0.4134 0.4134 1.3549 1.3549 1.5024 1.5024 1.8348 1.8348 13.2673 13.2673 21.8829 21.8829 22.5610 22.5610 30.1570 30.1570 37.7019 37.7019 39.7194 39.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884-0.0510 ( 554 PWs) bands (ev): 0.2017 0.2017 0.3597 0.3597 1.4162 1.4162 1.4725 1.4725 1.8235 1.8235 12.7666 12.7666 21.7181 21.7181 24.5543 24.5543 27.3019 27.3019 40.0251 40.0251 43.0359 43.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884 0.3572 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884-0.7655 ( 552 PWs) bands (ev): 0.2844 0.2844 0.4059 0.4059 1.2116 1.2116 1.5924 1.5924 1.9830 1.9830 17.5013 17.5013 17.9239 17.9239 24.8437 24.8437 28.2149 28.2149 34.4459 34.4459 35.3361 35.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 550 PWs) bands (ev): 0.2804 0.2804 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.1021 ( 554 PWs) bands (ev): 0.1746 0.1746 0.3585 0.3585 1.3521 1.3521 1.5351 1.5351 1.8964 1.8964 13.5017 13.5017 19.6121 19.6121 25.1629 25.1629 30.1821 30.1821 36.7470 36.7470 41.0109 41.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 556 PWs) bands (ev): 0.1566 0.1566 0.3111 0.3111 1.3935 1.3935 1.5383 1.5383 1.9085 1.9085 13.2431 13.2431 19.3892 19.3892 27.1754 27.1754 27.9666 27.9666 38.1098 38.1098 39.9406 39.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2485 0.2485 0.4187 0.4187 1.2454 1.2454 1.5694 1.5694 1.8686 1.8686 14.2620 14.2620 20.2732 20.2732 23.1226 23.1226 32.3479 32.3479 35.2634 35.2634 37.7378 37.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768 0.3062 ( 555 PWs) bands (ev): 0.3207 0.3207 0.4131 0.4131 1.1778 1.1778 1.6377 1.6377 1.8712 1.8712 15.4928 15.4928 21.1349 21.1349 21.6444 21.6444 32.3904 32.3904 32.7900 32.7900 37.3994 37.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768 0.4082 ( 550 PWs) bands (ev): 0.2804 0.2804 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.7144 ( 546 PWs) bands (ev): 0.2174 0.2174 0.2850 0.2850 1.4127 1.4127 1.6623 1.6623 2.0242 2.0242 19.0834 19.0834 19.4078 19.4078 23.3665 23.3665 27.5739 27.5739 31.2921 31.2921 31.5798 31.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.6124 ( 547 PWs) bands (ev): 0.1971 0.1971 0.2416 0.2416 1.4686 1.4686 1.6878 1.6878 2.0411 2.0411 18.9424 18.9424 21.3748 21.3748 21.8473 21.8473 28.5840 28.5840 29.0635 29.0635 31.2647 31.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652-0.0510 ( 554 PWs) bands (ev): 0.1287 0.1287 0.2707 0.2707 1.3522 1.3522 1.5826 1.5826 2.0152 2.0152 14.1826 14.1826 17.4867 17.4867 28.1487 28.1487 30.2757 30.2757 35.6239 35.6239 38.0270 38.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 555 PWs) bands (ev): 0.2111 0.2111 0.3436 0.3436 1.2664 1.2664 1.5618 1.5618 1.9803 1.9803 14.7210 14.7210 17.9167 17.9167 26.1415 26.1415 30.9584 30.9584 35.8687 35.8687 39.3728 39.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 558 PWs) bands (ev): 0.2980 0.2980 0.4100 0.4100 1.1801 1.1801 1.5843 1.5843 1.9429 1.9429 15.7375 15.7375 18.7886 18.7886 24.2907 24.2907 30.2670 30.2670 35.3223 35.3223 37.6551 37.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652 0.3572 ( 550 PWs) bands (ev): 0.2805 0.2805 0.3664 0.3664 1.2619 1.2619 1.6542 1.6542 1.9529 1.9529 17.1643 17.1643 20.0707 20.0707 22.7538 22.7538 29.4241 29.4241 31.9081 31.9081 34.5631 34.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652 0.4593 ( 547 PWs) bands (ev): 0.1971 0.1971 0.2416 0.2416 1.4686 1.4686 1.6878 1.6878 2.0411 2.0411 18.9424 18.9424 21.3748 21.3748 21.8473 21.8473 28.5840 28.5840 29.0635 29.0635 31.2647 31.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652-0.6634 ( 550 PWs) bands (ev): 0.1345 0.1345 0.1517 0.1517 1.6178 1.6178 1.6929 1.6929 2.1228 2.1228 20.6790 20.6790 21.2209 21.2209 22.4579 22.4579 27.0422 27.0422 28.4450 28.4450 28.7565 28.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 546 PWs) bands (ev): 0.1019 0.1019 0.2366 0.2366 1.3532 1.3532 1.6021 1.6021 2.0718 2.0718 14.8968 14.8968 16.2822 16.2822 29.7002 29.7002 30.6648 30.6648 34.7272 34.7272 36.3773 36.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.5103 ( 552 PWs) bands (ev): 0.1578 0.1578 0.2756 0.2756 1.3059 1.3059 1.5798 1.5798 2.0501 2.0501 15.2159 15.2159 16.4519 16.4519 28.6275 28.6275 30.0827 30.0827 36.0791 36.0791 37.3468 37.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 562 PWs) bands (ev): 0.2622 0.2622 0.3706 0.3706 1.2028 1.2028 1.5552 1.5552 2.0066 2.0066 16.1267 16.1267 16.9803 16.9803 26.6919 26.6919 29.0868 29.0868 37.9080 37.9080 38.5786 38.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 552 PWs) bands (ev): 0.2844 0.2844 0.4059 0.4059 1.2116 1.2116 1.5924 1.5924 1.9830 1.9830 17.5013 17.5013 17.9239 17.9239 24.8437 24.8437 28.2149 28.2149 34.4459 34.4459 35.3361 35.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 546 PWs) bands (ev): 0.2174 0.2174 0.2850 0.2850 1.4127 1.4127 1.6623 1.6623 2.0242 2.0242 19.0834 19.0834 19.4078 19.4078 23.3665 23.3665 27.5739 27.5739 31.2921 31.2921 31.5798 31.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.1021 ( 550 PWs) bands (ev): 0.1345 0.1345 0.1517 0.1517 1.6178 1.6178 1.6929 1.6929 2.1228 2.1228 20.6790 20.6790 21.2209 21.2209 22.4579 22.4579 27.0422 27.0422 28.4450 28.4450 28.7565 28.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 586 PWs) bands (ev): 0.0995 0.0995 0.0995 0.0995 1.6975 1.6975 1.6975 1.6975 2.1747 2.1747 21.4480 21.4480 22.3423 22.3423 22.3423 22.3423 26.2050 26.2050 27.5052 27.5052 27.5052 27.5052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 23.5431 ev ! total energy = -162.68567735 Ry Harris-Foulkes estimate = -162.68567736 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.59790640 Ry hartree contribution = 24.80479126 Ry xc contribution = -48.58784884 Ry ewald contribution = -122.30468240 Ry smearing contrib. (-TS) = -0.00003097 Ry convergence has been achieved in 5 iterations Writing output data file Sn.save init_run : 2.07s CPU 2.25s WALL ( 1 calls) electrons : 46.80s CPU 48.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.09s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 39.93s CPU 41.81s WALL ( 6 calls) sum_band : 6.80s CPU 6.96s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.06s CPU 0.06s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 6188 calls) cegterg : 39.06s CPU 40.43s WALL ( 2856 calls) Called by sum_band: sum_band:bec : 2.74s CPU 2.81s WALL ( 2856 calls) addusdens : 0.01s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 20.50s CPU 21.10s WALL ( 10435 calls) s_psi : 0.66s CPU 0.66s WALL ( 10435 calls) g_psi : 0.05s CPU 0.03s WALL ( 7103 calls) cdiaghg : 16.78s CPU 17.46s WALL ( 9483 calls) cegterg:over : 0.86s CPU 0.92s WALL ( 7103 calls) cegterg:upda : 0.60s CPU 0.71s WALL ( 7103 calls) cegterg:last : 0.37s CPU 0.36s WALL ( 2856 calls) cdiaghg:chol : 0.91s CPU 0.99s WALL ( 9483 calls) cdiaghg:inve : 0.24s CPU 0.21s WALL ( 9483 calls) cdiaghg:para : 1.24s CPU 1.26s WALL ( 18966 calls) Called by h_psi: h_psi:vloc : 18.98s CPU 19.45s WALL ( 10435 calls) h_psi:vnl : 1.48s CPU 1.63s WALL ( 10435 calls) add_vuspsi : 0.87s CPU 0.90s WALL ( 10435 calls) General routines calbec : 0.78s CPU 0.92s WALL ( 13291 calls) fft : 0.01s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 21.61s CPU 22.19s WALL ( 773360 calls) interpolate : 0.00s CPU 0.00s WALL ( 48 calls) Parallel routines fft_scatter : 13.37s CPU 13.96s WALL ( 773588 calls) PWSCF : 0m54.85s CPU 1m 5.74s WALL This run was terminated on: 21:16:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=