Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:59 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 11 8 3 139 91 25 Max 13 9 4 140 102 28 Sum 399 311 129 5017 3463 959 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.7231 a.u. unit-cell volume = 81.1065 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.723085 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Fe 8.00 55.84500 Fe( 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: 5017 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 3463 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 38, 16) NL pseudopotentials 0.01 Mb ( 19, 34) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 140) G-vector shells 0.00 Mb ( 46) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 38, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 34, 2, 16) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 7.99946, renormalised to 8.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 13.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 10.7 secs total energy = -61.11886650 Ry Harris-Foulkes estimate = -61.22004846 Ry estimated scf accuracy < 0.13153249 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.8 secs total energy = -61.12465244 Ry Harris-Foulkes estimate = -61.27241021 Ry estimated scf accuracy < 0.36656644 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs total energy = -61.19007485 Ry Harris-Foulkes estimate = -61.19027521 Ry estimated scf accuracy < 0.00055191 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 3.4 total cpu time spent up to now is 30.3 secs total energy = -61.19050194 Ry Harris-Foulkes estimate = -61.19050192 Ry estimated scf accuracy < 0.00000553 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-08, avg # of iterations = 1.8 total cpu time spent up to now is 35.5 secs total energy = -61.19050213 Ry Harris-Foulkes estimate = -61.19050254 Ry estimated scf accuracy < 0.00000142 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.0 secs total energy = -61.19050246 Ry Harris-Foulkes estimate = -61.19050248 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 1.9 total cpu time spent up to now is 46.3 secs total energy = -61.19050247 Ry Harris-Foulkes estimate = -61.19050247 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.4 total cpu time spent up to now is 51.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 429 PWs) bands (ev): 4.1013 4.1013 10.7868 10.7868 10.7868 10.7868 10.8776 10.8776 12.2794 12.2794 12.2794 12.2794 36.5391 36.5391 36.5391 36.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9074 0.9074 0.9074 0.9074 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1021 ( 417 PWs) bands (ev): 4.3749 4.3749 10.7294 10.7294 10.8057 10.8057 10.9772 10.9772 12.2034 12.2034 12.2863 12.2863 34.7994 34.7994 36.0885 36.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8550 0.8550 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 418 PWs) bands (ev): 5.1622 5.1622 10.5320 10.5320 10.7359 10.7359 11.3853 11.3853 12.0726 12.0726 12.3090 12.3090 31.3533 31.3533 34.6077 34.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5277 0.5277 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 430 PWs) bands (ev): 6.3277 6.3277 10.2614 10.2614 10.6242 10.6242 11.9819 11.9819 12.0623 12.0623 12.3529 12.3529 27.5747 27.5747 32.8221 32.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 418 PWs) bands (ev): 7.4791 7.4791 10.0001 10.0001 10.8503 10.8503 12.1405 12.1405 12.4021 12.4021 12.6746 12.6746 23.9682 23.9682 31.3317 31.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5103 ( 424 PWs) bands (ev): 8.0306 8.0306 9.8140 9.8140 11.8421 11.8421 12.2690 12.2690 12.4582 12.4582 13.2089 13.2089 20.9615 20.9615 30.3660 30.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9548 0.9548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 436 PWs) bands (ev): 8.1249 8.1249 9.7463 9.7463 12.2379 12.2379 12.4736 12.4736 12.7189 12.7189 13.4172 13.4172 19.5754 19.5754 30.0324 30.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.0510 ( 417 PWs) bands (ev): 4.3749 4.3749 10.7294 10.7294 10.8057 10.8057 10.9772 10.9772 12.2034 12.2034 12.2863 12.2863 34.7994 34.7994 36.0884 36.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8550 0.8550 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.1531 ( 418 PWs) bands (ev): 4.9067 4.9067 10.6348 10.6348 10.7050 10.7050 11.2747 11.2747 12.0817 12.0817 12.3168 12.3168 32.8539 32.8539 33.9201 33.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3856 0.3856 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.2552 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.3572 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.4593 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8214 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.1021 ( 418 PWs) bands (ev): 5.1622 5.1622 10.5320 10.5320 10.7359 10.7359 11.3853 11.3853 12.0726 12.0726 12.3090 12.3090 31.3533 31.3533 34.6077 34.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5277 0.5277 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.2041 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.3062 ( 427 PWs) bands (ev): 6.9864 6.9864 10.2405 10.2405 10.2950 10.2950 11.9369 11.9369 12.4086 12.4086 12.6140 12.6140 27.6890 27.6890 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.4082 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9525 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.6428 8.6428 9.8028 9.8028 10.9355 10.9355 12.2100 12.2100 12.7049 12.7049 15.6613 15.6613 19.6783 19.6783 25.8041 25.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768-0.0000 ( 418 PWs) bands (ev): 4.9067 4.9067 10.6348 10.6348 10.7050 10.7050 11.2747 11.2747 12.0817 12.0817 12.3168 12.3168 32.8539 32.8539 33.9201 33.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3856 0.3856 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.1531 ( 430 PWs) bands (ev): 6.3277 6.3277 10.2614 10.2614 10.6242 10.6242 11.9819 11.9819 12.0623 12.0623 12.3529 12.3529 27.5747 27.5747 32.8221 32.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.2552 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.3572 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9525 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.8609 8.8609 9.7852 9.7852 10.2727 10.2727 12.1249 12.1249 12.5730 12.5730 14.9668 14.9668 23.0525 23.0525 23.8163 23.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.5613 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652-0.0510 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536 0.2041 ( 418 PWs) bands (ev): 7.4791 7.4791 10.0001 10.0001 10.8503 10.8503 12.1405 12.1405 12.4021 12.4021 12.6746 12.6746 23.9682 23.9682 31.3317 31.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536 0.3062 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536 0.6124 ( 430 PWs) bands (ev): 9.3918 9.3918 9.9101 9.9101 9.9581 9.9581 12.4053 12.4053 12.4723 12.4723 19.0250 19.0250 19.0500 19.0500 21.4130 21.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536-0.1021 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536-0.0000 ( 427 PWs) bands (ev): 6.9864 6.9864 10.2405 10.2405 10.2950 10.2950 11.9369 11.9369 12.4086 12.4086 12.6140 12.6140 27.6890 27.6890 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419 0.2552 ( 424 PWs) bands (ev): 8.0306 8.0306 9.8140 9.8140 11.8421 11.8421 12.2690 12.2690 12.4582 12.4582 13.2089 13.2089 20.9615 20.9615 30.3660 30.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9548 0.9548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419 0.3572 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8213 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419 0.4593 ( 429 PWs) bands (ev): 8.6428 8.6428 9.8028 9.8028 10.9355 10.9355 12.2100 12.2100 12.7049 12.7049 15.6613 15.6613 19.6783 19.6783 25.8041 25.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419 0.5613 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419-0.1531 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9525 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 436 PWs) bands (ev): 8.1249 8.1249 9.7463 9.7463 12.2379 12.2379 12.4736 12.4736 12.7189 12.7189 13.4172 13.4172 19.5754 19.5754 30.0324 30.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.2041 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8214 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.1021 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.8609 8.8609 9.7852 9.7852 10.2727 10.2727 12.1249 12.1249 12.5730 12.5730 14.9668 14.9668 23.0525 23.0525 23.8163 23.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.0510 ( 417 PWs) bands (ev): 4.3749 4.3749 10.7294 10.7294 10.8057 10.8057 10.9772 10.9772 12.2034 12.2034 12.2863 12.2863 34.7994 34.7994 36.0884 36.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8550 0.8550 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.1531 ( 418 PWs) bands (ev): 4.9067 4.9067 10.6348 10.6348 10.7050 10.7050 11.2747 11.2747 12.0817 12.0817 12.3168 12.3168 32.8539 32.8539 33.9201 33.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3856 0.3856 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.2552 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.3572 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0295 0.4593 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8214 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.1021 ( 418 PWs) bands (ev): 4.9067 4.9067 10.6348 10.6348 10.7050 10.7050 11.2747 11.2747 12.0817 12.0817 12.3168 12.3168 32.8539 32.8539 33.9201 33.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3856 0.3856 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.2041 ( 411 PWs) bands (ev): 5.6642 5.6642 10.4364 10.4364 10.4555 10.4555 11.8198 11.8198 12.1796 12.1796 12.2268 12.2268 31.1771 31.1771 31.2378 31.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.3062 ( 425 PWs) bands (ev): 6.7951 6.7951 10.1568 10.1568 10.2528 10.2528 12.1488 12.1488 12.3127 12.3127 12.5681 12.5681 27.8173 27.8173 29.7383 29.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.4082 ( 429 PWs) bands (ev): 7.9279 7.9279 9.9079 9.9079 10.3066 10.3066 12.1998 12.1998 12.4059 12.4059 13.4532 13.4532 24.2614 24.2614 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.5103 ( 429 PWs) bands (ev): 8.4271 8.4271 9.7424 9.7424 10.9571 10.9571 12.2722 12.2722 12.4649 12.4649 14.4942 14.4942 21.1752 21.1752 27.8331 27.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.6124 ( 430 PWs) bands (ev): 8.4886 8.4886 9.6845 9.6845 11.4001 11.4001 12.3011 12.3011 12.4857 12.4857 15.2324 15.2324 19.6466 19.6466 27.5747 27.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6653 0.6653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179-0.0000 ( 410 PWs) bands (ev): 4.6442 4.6442 10.7835 10.7835 10.8302 10.8302 10.9808 10.9808 12.0236 12.0236 12.3773 12.3773 34.0489 34.0489 35.6802 35.6975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.1531 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.2552 ( 425 PWs) bands (ev): 6.7951 6.7951 10.1568 10.1568 10.2528 10.2528 12.1488 12.1488 12.3127 12.3127 12.5681 12.5681 27.8173 27.8173 29.7383 29.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.3572 ( 425 PWs) bands (ev): 7.9269 7.9269 9.9463 9.9463 9.9894 9.9894 12.2075 12.2075 12.3960 12.3960 13.5174 13.5174 26.1498 26.1498 26.8473 26.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.4593 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062 0.5613 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2062-0.0510 ( 415 PWs) bands (ev): 5.4173 5.4173 10.6570 10.6570 10.7775 10.7775 11.3464 11.3464 11.7935 11.7935 12.4606 12.4606 31.4415 31.4415 33.9381 33.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.2041 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.3062 ( 429 PWs) bands (ev): 7.9279 7.9279 9.9079 9.9079 10.3066 10.3066 12.1998 12.1998 12.4059 12.4059 13.4532 13.4532 24.2614 24.2614 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.4082 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.5103 ( 432 PWs) bands (ev): 9.2220 9.2220 9.7304 9.7304 10.1268 10.1268 12.3522 12.3522 12.5098 12.5098 16.4876 16.4876 21.8001 21.8001 22.7466 22.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946 0.6124 ( 436 PWs) bands (ev): 9.2786 9.2786 9.7609 9.7609 10.2002 10.2002 12.4044 12.4044 12.5039 12.5039 18.1169 18.1169 19.9038 19.9038 22.2074 22.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2946-0.1021 ( 423 PWs) bands (ev): 6.5567 6.5567 10.4059 10.4059 10.6217 10.6217 11.7620 11.7620 11.9650 11.9650 12.5464 12.5464 27.7676 27.7676 32.2764 32.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2946-0.0000 ( 423 PWs) bands (ev): 6.3596 6.3596 10.6057 10.6057 10.6264 10.6264 11.5806 11.5806 11.7922 11.7922 12.5927 12.5927 29.5556 29.5556 30.6462 30.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.4271 8.4271 9.7424 9.7424 10.9571 10.9571 12.2722 12.2722 12.4649 12.4649 14.4942 14.4942 21.1752 21.1752 27.8331 27.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830 0.4593 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830 0.5613 ( 436 PWs) bands (ev): 9.2786 9.2786 9.7609 9.7609 10.2002 10.2002 12.4044 12.4044 12.5039 12.5039 18.1169 18.1169 19.9038 19.9038 22.2074 22.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3830-0.1531 ( 424 PWs) bands (ev): 7.6787 7.6787 10.1574 10.1574 10.6306 10.6306 11.9619 11.9619 12.6261 12.6261 12.7393 12.7393 24.1469 24.1469 30.9680 30.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.3062 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8214 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.4082 ( 430 PWs) bands (ev): 8.4886 8.4886 9.6845 9.6845 11.4001 11.4001 12.3011 12.3011 12.4857 12.4857 15.2324 15.2324 19.6466 19.6466 27.5747 27.5747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6653 0.6653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.5103 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.6124 ( 432 PWs) bands (ev): 9.2220 9.2220 9.7304 9.7304 10.1268 10.1268 12.3522 12.3522 12.5098 12.5098 16.4876 16.4876 21.8001 21.8001 22.7466 22.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714-0.2041 ( 422 PWs) bands (ev): 8.2128 8.2128 9.9803 9.9803 11.0674 11.0674 12.0987 12.0987 13.1800 13.1800 13.3799 13.3799 21.0768 21.0768 30.1189 30.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 426 PWs) bands (ev): 8.4507 8.4507 9.9419 9.9419 10.5129 10.5129 11.7906 11.7906 12.6133 12.6133 13.8698 13.8698 24.7110 24.7110 25.3406 25.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.2552 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8213 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.1531 ( 429 PWs) bands (ev): 8.4271 8.4271 9.7424 9.7424 10.9571 10.9571 12.2722 12.2722 12.4649 12.4649 14.4942 14.4942 21.1752 21.1752 27.8331 27.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.0510 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.8675 ( 426 PWs) bands (ev): 8.2990 8.2990 9.9162 9.9162 11.3311 11.3311 12.0945 12.0945 13.3977 13.3977 14.0578 14.0578 19.6052 19.6052 29.8237 29.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125-0.2041 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 7.9279 7.9279 9.9079 9.9079 10.3066 10.3066 12.1998 12.1998 12.4059 12.4059 13.4532 13.4532 24.2614 24.2614 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125 0.0000 ( 425 PWs) bands (ev): 7.9269 7.9269 9.9463 9.9463 9.9894 9.9894 12.2075 12.2075 12.3960 12.3960 13.5174 13.5174 26.1498 26.1498 26.8473 26.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125 0.3062 ( 422 PWs) bands (ev): 8.2128 8.2128 9.9803 9.9803 11.0674 11.0674 12.0987 12.0987 13.1800 13.1800 13.3799 13.3799 21.0768 21.0768 30.1189 30.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 433 PWs) bands (ev): 9.0394 9.0394 10.0559 10.0559 10.1976 10.1976 12.0961 12.0961 12.8591 12.8591 16.8041 16.8041 19.8047 19.8047 23.9176 23.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4125-0.6124 ( 431 PWs) bands (ev): 9.5137 9.5137 9.6745 9.6745 10.0649 10.0649 12.2951 12.2951 12.6381 12.6381 17.6884 17.6884 20.4299 20.4299 21.8451 21.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7565 0.7565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241-0.1531 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241-0.0510 ( 425 PWs) bands (ev): 6.7951 6.7951 10.1568 10.1568 10.2528 10.2528 12.1488 12.1488 12.3127 12.3127 12.5681 12.5681 27.8173 27.8173 29.7383 29.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241 0.2552 ( 424 PWs) bands (ev): 7.6787 7.6787 10.1574 10.1574 10.6306 10.6306 11.9618 11.9618 12.6261 12.6261 12.7393 12.7393 24.1469 24.1469 30.9680 30.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3241-0.6634 ( 431 PWs) bands (ev): 9.5137 9.5137 9.6745 9.6745 10.0649 10.0649 12.2951 12.2951 12.6381 12.6381 17.6884 17.6884 20.4299 20.4299 21.8451 21.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7565 0.7565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357-0.1021 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357 0.0000 ( 411 PWs) bands (ev): 5.6642 5.6642 10.4364 10.4364 10.4555 10.4555 11.8198 11.8198 12.1796 12.1796 12.2268 12.2268 31.1771 31.1771 31.2378 31.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357 0.2041 ( 423 PWs) bands (ev): 6.5567 6.5567 10.4060 10.4060 10.6217 10.6217 11.7620 11.7620 11.9650 11.9650 12.5464 12.5464 27.7676 27.7676 32.2764 32.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2940 10.2940 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357 0.4082 ( 426 PWs) bands (ev): 8.4507 8.4507 9.9419 9.9419 10.5129 10.5129 11.7906 11.7906 12.6133 12.6133 13.8698 13.8698 24.7110 24.7110 25.3406 25.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357-0.7144 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2357-0.6124 ( 433 PWs) bands (ev): 9.0394 9.0394 10.0559 10.0559 10.1976 10.1976 12.0961 12.0961 12.8590 12.8590 16.8041 16.8041 19.8047 19.8047 23.9176 23.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473-0.0510 ( 418 PWs) bands (ev): 4.9067 4.9067 10.6347 10.6347 10.7050 10.7050 11.2747 11.2747 12.0817 12.0817 12.3168 12.3168 32.8539 32.8539 33.9201 33.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3856 0.3856 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473 0.1531 ( 415 PWs) bands (ev): 5.4173 5.4173 10.6570 10.6570 10.7775 10.7775 11.3464 11.3464 11.7935 11.7935 12.4606 12.4606 31.4415 31.4415 33.9381 33.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473 0.2552 ( 423 PWs) bands (ev): 6.3596 6.3596 10.6057 10.6057 10.6264 10.6264 11.5806 11.5806 11.7922 11.7922 12.5927 12.5927 29.5556 29.5556 30.6462 30.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2940 10.2940 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1473 0.4593 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 417 PWs) bands (ev): 4.3749 4.3749 10.7294 10.7294 10.8057 10.8057 10.9772 10.9772 12.2034 12.2034 12.2863 12.2863 34.7994 34.7994 36.0884 36.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8550 0.8550 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.1021 ( 410 PWs) bands (ev): 4.6442 4.6442 10.7835 10.7835 10.8302 10.8302 10.9808 10.9808 12.0236 12.0236 12.3773 12.3773 34.0489 34.0489 35.6773 35.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.2041 ( 415 PWs) bands (ev): 5.4173 5.4173 10.6570 10.6570 10.7775 10.7775 11.3464 11.3464 11.7935 11.7935 12.4606 12.4606 31.4415 31.4415 33.9381 33.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.3062 ( 423 PWs) bands (ev): 6.5567 6.5567 10.4059 10.4059 10.6217 10.6217 11.7620 11.7620 11.9650 11.9650 12.5464 12.5464 27.7676 27.7676 32.2764 32.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0589 0.4082 ( 424 PWs) bands (ev): 7.6787 7.6787 10.1574 10.1574 10.6306 10.6306 11.9619 11.9619 12.6261 12.6261 12.7393 12.7393 24.1469 24.1469 30.9680 30.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 422 PWs) bands (ev): 8.2128 8.2128 9.9803 9.9803 11.0674 11.0674 12.0987 12.0987 13.1800 13.1800 13.3799 13.3799 21.0768 21.0768 30.1189 30.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 426 PWs) bands (ev): 8.2990 8.2990 9.9162 9.9162 11.3311 11.3311 12.0945 12.0945 13.3977 13.3977 14.0578 14.0578 19.6052 19.6052 29.8237 29.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 418 PWs) bands (ev): 5.1622 5.1622 10.5320 10.5320 10.7359 10.7359 11.3853 11.3853 12.0726 12.0726 12.3090 12.3090 31.3533 31.3533 34.6077 34.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5277 0.5277 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.2041 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.3062 ( 427 PWs) bands (ev): 6.9864 6.9864 10.2405 10.2405 10.2950 10.2950 11.9369 11.9369 12.4086 12.4086 12.6140 12.6140 27.6890 27.6890 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.4082 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9525 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.6428 8.6428 9.8028 9.8028 10.9355 10.9355 12.2100 12.2100 12.7049 12.7049 15.6613 15.6613 19.6783 19.6783 25.8041 25.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589-0.0000 ( 418 PWs) bands (ev): 4.9067 4.9067 10.6348 10.6348 10.7050 10.7050 11.2747 11.2747 12.0817 12.0817 12.3168 12.3168 32.8539 32.8539 33.9201 33.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3856 0.3856 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.1531 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.2552 ( 425 PWs) bands (ev): 6.7951 6.7951 10.1568 10.1568 10.2528 10.2528 12.1488 12.1488 12.3127 12.3127 12.5681 12.5681 27.8173 27.8173 29.7383 29.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.3572 ( 425 PWs) bands (ev): 7.9269 7.9269 9.9463 9.9463 9.9894 9.9894 12.2075 12.2075 12.3960 12.3960 13.5174 13.5174 26.1498 26.1498 26.8473 26.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.4593 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473 0.5613 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1473-0.0510 ( 415 PWs) bands (ev): 5.4173 5.4173 10.6570 10.6570 10.7775 10.7775 11.3464 11.3464 11.7935 11.7935 12.4606 12.4606 31.4415 31.4415 33.9381 33.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.2041 ( 427 PWs) bands (ev): 6.9864 6.9864 10.2405 10.2405 10.2950 10.2950 11.9369 11.9369 12.4086 12.4086 12.6140 12.6140 27.6890 27.6890 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.3062 ( 425 PWs) bands (ev): 7.9269 7.9269 9.9463 9.9463 9.9894 9.9894 12.2075 12.2075 12.3960 12.3960 13.5174 13.5174 26.1498 26.1498 26.8473 26.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.4082 ( 426 PWs) bands (ev): 8.9494 8.9494 9.7485 9.7485 9.7495 9.7495 12.3573 12.3573 12.4135 12.4135 14.7562 14.7562 24.9632 24.9632 25.0461 25.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0309 0.0309 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.5103 ( 432 PWs) bands (ev): 9.3370 9.3370 9.6416 9.6416 10.0211 10.0211 12.4093 12.4093 12.4820 12.4820 16.3710 16.3710 22.0286 22.0286 24.2954 24.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357 0.6124 ( 438 PWs) bands (ev): 9.2970 9.2970 9.6084 9.6084 10.3194 10.3194 12.4307 12.4307 12.5053 12.5053 17.7925 17.7925 20.0361 20.0361 24.0546 24.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2357-0.1021 ( 423 PWs) bands (ev): 6.3596 6.3596 10.6057 10.6057 10.6264 10.6264 11.5806 11.5806 11.7922 11.7922 12.5927 12.5927 29.5556 29.5556 30.6462 30.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2357-0.0000 ( 418 PWs) bands (ev): 6.1419 6.1419 10.8556 10.8556 10.9097 10.9097 11.2858 11.2858 11.4187 11.4187 12.6350 12.6350 31.2389 31.2389 32.4012 32.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9524 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241 0.4593 ( 432 PWs) bands (ev): 9.3370 9.3370 9.6416 9.6416 10.0211 10.0211 12.4093 12.4093 12.4820 12.4820 16.3710 16.3710 22.0286 22.0286 24.2954 24.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241 0.5613 ( 437 PWs) bands (ev): 9.5066 9.5066 9.7394 9.7394 9.9675 9.9675 12.4651 12.4651 12.5070 12.5070 18.4531 18.4531 21.0187 21.0187 22.0487 22.0487 occupation numbers 1.0000 1.0000 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 0.3241-0.1531 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241-0.0510 ( 422 PWs) bands (ev): 7.1836 7.1836 10.6205 10.6205 10.7937 10.7937 11.2997 11.2997 11.8892 11.8892 12.8434 12.8434 28.3265 28.3265 30.6883 30.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.3062 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.5103 ( 438 PWs) bands (ev): 9.2970 9.2970 9.6084 9.6084 10.3194 10.3194 12.4307 12.4307 12.5053 12.5053 17.7925 17.7925 20.0361 20.0361 24.0546 24.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125 0.6124 ( 437 PWs) bands (ev): 9.5066 9.5066 9.7394 9.7394 9.9675 9.9675 12.4651 12.4651 12.5070 12.5070 18.4531 18.4531 21.0187 21.0187 22.0487 22.0487 occupation numbers 1.0000 1.0000 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 0.4125-0.2041 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.1813 8.1813 10.2335 10.2335 10.6062 10.6062 11.6374 11.6374 12.5624 12.5624 13.3507 13.3507 24.6767 24.6767 29.1946 29.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4125-0.0000 ( 425 PWs) bands (ev): 8.1226 8.1226 10.1816 10.1816 10.8908 10.8908 11.4205 11.4205 12.3341 12.3341 13.3442 13.3442 26.7090 26.7090 27.2607 27.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1496 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009 0.3572 ( 429 PWs) bands (ev): 8.6428 8.6428 9.8028 9.8028 10.9355 10.9355 12.2100 12.2100 12.7049 12.7049 15.6613 15.6613 19.6783 19.6783 25.8041 25.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009 0.4593 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009 0.5613 ( 432 PWs) bands (ev): 9.3370 9.3370 9.6416 9.6416 10.0211 10.0211 12.4093 12.4093 12.4820 12.4820 16.3710 16.3710 22.0286 22.0286 24.2954 24.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009-0.2552 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 8.6513 8.6513 10.2036 10.2036 10.4606 10.4606 11.7905 11.7905 13.1266 13.1266 14.5859 14.5859 21.4505 21.4505 28.1503 28.1504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.8038 8.8038 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714 0.0000 ( 426 PWs) bands (ev): 8.9494 8.9494 9.7485 9.7485 9.7495 9.7495 12.3573 12.3573 12.4135 12.4135 14.7562 14.7562 24.9632 24.9632 25.0461 25.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0310 0.0310 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714 0.3062 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.7118 8.7118 10.2939 10.2939 10.4084 10.4084 11.7948 11.7948 13.3500 13.3500 15.6819 15.6819 19.7230 19.7230 27.7680 27.7681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.2622 9.2622 9.4978 9.4978 10.6011 10.6011 12.1050 12.1050 12.8537 12.8537 16.5075 16.5075 22.1592 22.1592 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830-0.1531 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9525 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 7.9269 7.9269 9.9463 9.9463 9.9894 9.9894 12.2075 12.2075 12.3960 12.3960 13.5174 13.5174 26.1498 26.1498 26.8473 26.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3830 0.2552 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 8.6513 8.6513 10.2036 10.2036 10.4606 10.4606 11.7905 11.7905 13.1266 13.1266 14.5859 14.5859 21.4505 21.4505 28.1503 28.1504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 435 PWs) bands (ev): 9.3080 9.3080 9.5521 9.5521 10.4330 10.4330 12.3193 12.3193 12.8561 12.8561 18.3665 18.3665 20.0759 20.0759 22.3630 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3434 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946-0.1021 ( 427 PWs) bands (ev): 6.9864 6.9864 10.2405 10.2405 10.2950 10.2950 11.9369 11.9369 12.4086 12.4086 12.6140 12.6140 27.6890 27.6890 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.0000 ( 425 PWs) bands (ev): 6.7951 6.7951 10.1568 10.1568 10.2528 10.2528 12.1488 12.1488 12.3127 12.3127 12.5681 12.5681 27.8173 27.8173 29.7383 29.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.2041 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.3062 ( 428 PWs) bands (ev): 8.1813 8.1813 10.2335 10.2335 10.6062 10.6062 11.6374 11.6374 12.5624 12.5624 13.3507 13.3507 24.6767 24.6767 29.1946 29.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946 0.4082 ( 427 PWs) bands (ev): 8.8039 8.8039 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.2622 9.2622 9.4978 9.4978 10.6011 10.6011 12.1050 12.1050 12.8537 12.8537 16.5075 16.5075 22.1592 22.1592 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2946-0.6124 ( 435 PWs) bands (ev): 9.3080 9.3080 9.5521 9.5521 10.4330 10.4330 12.3193 12.3193 12.8561 12.8561 18.3665 18.3665 20.0759 20.0759 22.3630 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3434 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062-0.0510 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062 0.1531 ( 423 PWs) bands (ev): 6.3596 6.3596 10.6057 10.6057 10.6264 10.6264 11.5806 11.5806 11.7922 11.7922 12.5927 12.5927 29.5556 29.5556 30.6462 30.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 422 PWs) bands (ev): 7.1836 7.1836 10.6205 10.6205 10.7937 10.7937 11.2997 11.2997 11.8892 11.8892 12.8434 12.8434 28.3265 28.3265 30.6883 30.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062 0.3572 ( 425 PWs) bands (ev): 8.1226 8.1226 10.1816 10.1816 10.8908 10.8908 11.4205 11.4205 12.3341 12.3341 13.3442 13.3442 26.7090 26.7090 27.2607 27.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1496 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2062 0.4593 ( 427 PWs) bands (ev): 8.8039 8.8039 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 418 PWs) bands (ev): 5.1622 5.1622 10.5320 10.5320 10.7359 10.7359 11.3853 11.3853 12.0726 12.0726 12.3090 12.3090 31.3533 31.3533 34.6077 34.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5277 0.5277 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.1021 ( 415 PWs) bands (ev): 5.4173 5.4173 10.6570 10.6570 10.7775 10.7775 11.3464 11.3464 11.7935 11.7935 12.4606 12.4606 31.4415 31.4415 33.9381 33.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.2041 ( 418 PWs) bands (ev): 6.1419 6.1419 10.8556 10.8556 10.9097 10.9097 11.2858 11.2858 11.4187 11.4187 12.6350 12.6350 31.2389 31.2389 32.4012 32.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.3062 ( 422 PWs) bands (ev): 7.1836 7.1836 10.6205 10.6205 10.7937 10.7937 11.2997 11.2997 11.8892 11.8892 12.8434 12.8434 28.3265 28.3265 30.6883 30.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.4082 ( 428 PWs) bands (ev): 8.1813 8.1813 10.2335 10.2335 10.6062 10.6062 11.6374 11.6374 12.5624 12.5624 13.3507 13.3507 24.6767 24.6767 29.1946 29.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1179 0.5103 ( 431 PWs) bands (ev): 8.6513 8.6513 10.2036 10.2036 10.4606 10.4606 11.7905 11.7905 13.1266 13.1266 14.5859 14.5859 21.4505 21.4505 28.1504 28.1504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.7118 8.7118 10.2939 10.2939 10.4084 10.4084 11.7948 11.7948 13.3500 13.3500 15.6819 15.6819 19.7230 19.7230 27.7680 27.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 418 PWs) bands (ev): 4.9067 4.9067 10.6347 10.6347 10.7050 10.7050 11.2747 11.2747 12.0817 12.0817 12.3168 12.3168 32.8539 32.8539 33.9201 33.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3856 0.3856 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.1531 ( 415 PWs) bands (ev): 5.4173 5.4173 10.6570 10.6570 10.7775 10.7775 11.3464 11.3464 11.7935 11.7935 12.4606 12.4606 31.4415 31.4415 33.9381 33.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.2552 ( 423 PWs) bands (ev): 6.3596 6.3596 10.6057 10.6057 10.6264 10.6264 11.5806 11.5806 11.7922 11.7922 12.5927 12.5927 29.5556 29.5556 30.6462 30.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.3572 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.4593 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 6.3277 6.3277 10.2614 10.2614 10.6242 10.6242 11.9819 11.9819 12.0623 12.0623 12.3529 12.3529 27.5747 27.5747 32.8221 32.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.2552 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.3572 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9525 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.8609 8.8609 9.7852 9.7852 10.2727 10.2727 12.1249 12.1249 12.5730 12.5730 14.9668 14.9668 23.0525 23.0525 23.8163 23.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884-0.0510 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.2041 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.3062 ( 429 PWs) bands (ev): 7.9279 7.9279 9.9079 9.9079 10.3066 10.3066 12.1998 12.1998 12.4059 12.4059 13.4532 13.4532 24.2614 24.2614 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.4082 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.5103 ( 432 PWs) bands (ev): 9.2220 9.2220 9.7304 9.7304 10.1268 10.1268 12.3522 12.3522 12.5098 12.5098 16.4876 16.4876 21.8001 21.8001 22.7466 22.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.6124 ( 436 PWs) bands (ev): 9.2786 9.2786 9.7609 9.7609 10.2002 10.2002 12.4044 12.4044 12.5039 12.5039 18.1169 18.1169 19.9038 19.9038 22.2074 22.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768-0.1021 ( 423 PWs) bands (ev): 6.5567 6.5567 10.4059 10.4059 10.6217 10.6217 11.7620 11.7620 11.9650 11.9650 12.5464 12.5464 27.7676 27.7676 32.2764 32.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 423 PWs) bands (ev): 6.3596 6.3596 10.6057 10.6057 10.6264 10.6264 11.5806 11.5806 11.7922 11.7922 12.5927 12.5927 29.5556 29.5556 30.6462 30.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9524 26.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2652 0.4593 ( 432 PWs) bands (ev): 9.3370 9.3370 9.6416 9.6416 10.0211 10.0211 12.4093 12.4093 12.4820 12.4820 16.3710 16.3710 22.0286 22.0286 24.2954 24.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2652 0.5613 ( 437 PWs) bands (ev): 9.5066 9.5066 9.7394 9.7394 9.9675 9.9675 12.4651 12.4651 12.5070 12.5070 18.4531 18.4531 21.0187 21.0187 22.0487 22.0487 occupation numbers 1.0000 1.0000 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 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2652-0.0510 ( 422 PWs) bands (ev): 7.1836 7.1836 10.6205 10.6205 10.7937 10.7937 11.2997 11.2997 11.8892 11.8892 12.8434 12.8434 28.3265 28.3265 30.6884 30.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.3062 ( 425 PWs) bands (ev): 8.8609 8.8609 9.7852 9.7852 10.2727 10.2727 12.1249 12.1249 12.5730 12.5730 14.9668 14.9668 23.0525 23.0525 23.8163 23.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 432 PWs) bands (ev): 9.2220 9.2220 9.7304 9.7304 10.1268 10.1268 12.3522 12.3522 12.5098 12.5098 16.4876 16.4876 21.8001 21.8001 22.7466 22.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.5103 ( 437 PWs) bands (ev): 9.5066 9.5066 9.7394 9.7394 9.9675 9.9675 12.4651 12.4651 12.5070 12.5070 18.4531 18.4531 21.0187 21.0187 22.0487 22.0487 occupation numbers 1.0000 1.0000 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 0.6124 ( 420 PWs) bands (ev): 9.7453 9.7453 9.7453 9.7453 9.7709 9.7709 12.5076 12.5076 12.5076 12.5076 20.6994 20.6994 20.7810 20.7810 20.7810 20.7810 occupation numbers 1.0000 1.0000 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 0.3536-0.2041 ( 426 PWs) bands (ev): 8.4507 8.4507 9.9419 9.9419 10.5129 10.5129 11.7906 11.7906 12.6133 12.6133 13.8698 13.8698 24.7110 24.7110 25.3406 25.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.1021 ( 425 PWs) bands (ev): 8.1226 8.1226 10.1816 10.1816 10.8908 10.8908 11.4205 11.4205 12.3341 12.3341 13.3442 13.3442 26.7090 26.7090 27.2607 27.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1496 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.0000 ( 426 PWs) bands (ev): 7.9985 7.9985 10.3384 10.3384 11.1756 11.1756 11.2409 11.2409 11.9675 11.9675 13.2689 13.2689 28.6563 28.6563 28.8016 28.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4419 0.4593 ( 436 PWs) bands (ev): 9.2786 9.2786 9.7609 9.7609 10.2002 10.2002 12.4044 12.4044 12.5039 12.5039 18.1169 18.1169 19.9038 19.9038 22.2074 22.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4419 0.5613 ( 437 PWs) bands (ev): 9.5066 9.5066 9.7394 9.7394 9.9675 9.9675 12.4651 12.4651 12.5070 12.5070 18.4531 18.4531 21.0187 21.0187 22.0487 22.0487 occupation numbers 1.0000 1.0000 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 0.4419-0.2552 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4419-0.1531 ( 427 PWs) bands (ev): 8.8038 8.8038 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 424 PWs) bands (ev): 8.6674 8.6674 9.8285 9.8285 11.2550 11.2550 11.5460 11.5460 12.4859 12.4859 14.1616 14.1616 25.4436 25.4436 27.1138 27.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5303 0.5103 ( 432 PWs) bands (ev): 9.2220 9.2220 9.7304 9.7304 10.1268 10.1268 12.3522 12.3522 12.5098 12.5098 16.4876 16.4876 21.8001 21.8001 22.7466 22.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5303 0.6124 ( 432 PWs) bands (ev): 9.3370 9.3370 9.6416 9.6416 10.0211 10.0211 12.4093 12.4093 12.4820 12.4820 16.3710 16.3710 22.0286 22.0286 24.2954 24.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5303 0.9186 ( 433 PWs) bands (ev): 9.0394 9.0394 10.0559 10.0559 10.1976 10.1976 12.0961 12.0961 12.8590 12.8590 16.8041 16.8041 19.8047 19.8047 23.9176 23.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5303-0.2041 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9711 8.9711 9.5256 9.5256 11.1853 11.1853 11.7430 11.7430 13.0504 13.0504 15.8562 15.8562 22.1125 22.1125 25.9922 25.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9700 8.9700 9.4118 9.4118 11.3424 11.3424 11.9392 11.9392 12.8112 12.8112 15.6850 15.6850 24.0620 24.0620 24.4116 24.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 425 PWs) bands (ev): 8.8609 8.8609 9.7852 9.7852 10.2727 10.2727 12.1249 12.1249 12.5730 12.5730 14.9668 14.9668 23.0525 23.0525 23.8163 23.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419 0.2552 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419 0.3572 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 438 PWs) bands (ev): 8.9894 8.9894 9.4909 9.4909 11.1520 11.1520 11.7823 11.7823 13.2846 13.2846 17.4400 17.4400 20.0078 20.0078 25.5816 25.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536-0.1021 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9524 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 7.9279 7.9279 9.9079 9.9079 10.3066 10.3066 12.1998 12.1998 12.4059 12.4059 13.4532 13.4532 24.2614 24.2614 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536 0.2041 ( 426 PWs) bands (ev): 8.4507 8.4507 9.9419 9.9419 10.5129 10.5129 11.7906 11.7906 12.6133 12.6133 13.8698 13.8698 24.7110 24.7110 25.3406 25.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536 0.3062 ( 427 PWs) bands (ev): 8.8039 8.8039 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9711 8.9711 9.5256 9.5256 11.1853 11.1853 11.7430 11.7430 13.0504 13.0504 15.8562 15.8562 22.1125 22.1125 25.9922 25.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3536-0.6124 ( 421 PWs) bands (ev): 9.0784 9.0784 9.0884 9.0884 11.2211 11.2211 12.7839 12.7839 12.8056 12.8056 20.0930 20.0930 20.1789 20.1789 21.6091 21.6091 occupation numbers 1.0000 1.0000 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 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652 0.1531 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652 0.2552 ( 425 PWs) bands (ev): 8.1226 8.1226 10.1816 10.1816 10.8908 10.8908 11.4205 11.4205 12.3341 12.3341 13.3442 13.3442 26.7090 26.7090 27.2607 27.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1496 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652 0.3572 ( 424 PWs) bands (ev): 8.6674 8.6674 9.8285 9.8285 11.2550 11.2550 11.5460 11.5460 12.4859 12.4859 14.1616 14.1616 25.4436 25.4436 27.1138 27.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9700 8.9700 9.4118 9.4118 11.3424 11.3424 11.9392 11.9392 12.8112 12.8112 15.6850 15.6850 24.0620 24.0620 24.4116 24.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2652-0.6634 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.0000 ( 430 PWs) bands (ev): 6.3277 6.3277 10.2614 10.2614 10.6242 10.6242 11.9819 11.9819 12.0623 12.0623 12.3529 12.3529 27.5747 27.5747 32.8221 32.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.1021 ( 423 PWs) bands (ev): 6.5567 6.5567 10.4059 10.4059 10.6217 10.6217 11.7620 11.7620 11.9650 11.9650 12.5464 12.5464 27.7676 27.7676 32.2764 32.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 422 PWs) bands (ev): 7.1836 7.1836 10.6205 10.6205 10.7937 10.7937 11.2997 11.2997 11.8892 11.8892 12.8434 12.8434 28.3265 28.3265 30.6884 30.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 426 PWs) bands (ev): 7.9985 7.9985 10.3384 10.3384 11.1756 11.1756 11.2409 11.2409 11.9675 11.9675 13.2689 13.2689 28.6563 28.6563 28.8016 28.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.4082 ( 424 PWs) bands (ev): 8.6674 8.6674 9.8285 9.8285 11.2550 11.2550 11.5460 11.5460 12.4859 12.4859 14.1616 14.1616 25.4436 25.4436 27.1138 27.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9711 8.9711 9.5256 9.5256 11.1853 11.1853 11.7430 11.7430 13.0504 13.0504 15.8562 15.8562 22.1125 22.1125 25.9922 25.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 438 PWs) bands (ev): 8.9894 8.9894 9.4909 9.4909 11.1520 11.1520 11.7823 11.7823 13.2846 13.2846 17.4400 17.4400 20.0078 20.0078 25.5816 25.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.1531 ( 423 PWs) bands (ev): 6.3596 6.3596 10.6057 10.6057 10.6264 10.6264 11.5806 11.5806 11.7922 11.7922 12.5927 12.5927 29.5556 29.5556 30.6462 30.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 422 PWs) bands (ev): 7.1836 7.1836 10.6205 10.6205 10.7937 10.7937 11.2997 11.2997 11.8892 11.8892 12.8434 12.8434 28.3265 28.3265 30.6883 30.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.3572 ( 425 PWs) bands (ev): 8.1226 8.1226 10.1816 10.1816 10.8908 10.8908 11.4205 11.4205 12.3341 12.3341 13.3442 13.3442 26.7090 26.7090 27.2607 27.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1496 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0884 0.4593 ( 427 PWs) bands (ev): 8.8038 8.8038 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 421 PWs) bands (ev): 5.8970 5.8970 10.4053 10.4053 10.5604 10.5604 11.8172 11.8172 11.9887 11.9887 12.3767 12.3767 29.5438 29.5438 31.9753 31.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2041 ( 423 PWs) bands (ev): 6.5567 6.5567 10.4059 10.4059 10.6217 10.6217 11.7620 11.7620 11.9650 11.9650 12.5464 12.5464 27.7676 27.7676 32.2764 32.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.4082 ( 426 PWs) bands (ev): 8.4507 8.4507 9.9419 9.9419 10.5129 10.5129 11.7906 11.7906 12.6133 12.6133 13.8698 13.8698 24.7110 24.7110 25.3406 25.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.5103 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.6124 ( 433 PWs) bands (ev): 9.0394 9.0394 10.0559 10.0559 10.1976 10.1976 12.0961 12.0961 12.8590 12.8590 16.8041 16.8041 19.8047 19.8047 23.9176 23.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 411 PWs) bands (ev): 5.6642 5.6642 10.4364 10.4364 10.4555 10.4555 11.8198 11.8198 12.1796 12.1796 12.2268 12.2268 31.1771 31.1771 31.2378 31.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.2041 ( 418 PWs) bands (ev): 7.4791 7.4791 10.0001 10.0001 10.8503 10.8503 12.1405 12.1405 12.4021 12.4021 12.6746 12.6746 23.9682 23.9682 31.3317 31.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.3062 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179 0.6124 ( 430 PWs) bands (ev): 9.3918 9.3918 9.9101 9.9101 9.9581 9.9581 12.4053 12.4053 12.4723 12.4723 19.0250 19.0250 19.0500 19.0500 21.4130 21.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179-0.1021 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179-0.0000 ( 427 PWs) bands (ev): 6.9864 6.9864 10.2405 10.2405 10.2950 10.2950 11.9369 11.9369 12.4086 12.4086 12.6140 12.6140 27.6890 27.6890 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062 0.2552 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.4271 8.4271 9.7424 9.7424 10.9571 10.9571 12.2722 12.2722 12.4649 12.4649 14.4942 14.4942 21.1752 21.1752 27.8331 27.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062 0.4593 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062 0.5613 ( 436 PWs) bands (ev): 9.2786 9.2786 9.7609 9.7609 10.2002 10.2002 12.4044 12.4044 12.5039 12.5039 18.1169 18.1169 19.9038 19.9038 22.2074 22.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2062-0.1531 ( 424 PWs) bands (ev): 7.6787 7.6787 10.1574 10.1574 10.6306 10.6306 11.9618 11.9618 12.6261 12.6261 12.7393 12.7393 24.1469 24.1469 30.9680 30.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.3062 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.5103 ( 438 PWs) bands (ev): 9.2970 9.2970 9.6084 9.6084 10.3194 10.3194 12.4307 12.4307 12.5053 12.5053 17.7925 17.7925 20.0361 20.0361 24.0546 24.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946 0.6124 ( 437 PWs) bands (ev): 9.5066 9.5066 9.7394 9.7394 9.9675 9.9675 12.4651 12.4651 12.5070 12.5070 18.4531 18.4531 21.0187 21.0187 22.0487 22.0487 occupation numbers 1.0000 1.0000 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 0.2946-0.2041 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.1813 8.1813 10.2335 10.2335 10.6062 10.6062 11.6374 11.6374 12.5624 12.5624 13.3507 13.3507 24.6767 24.6767 29.1946 29.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2946-0.0000 ( 425 PWs) bands (ev): 8.1226 8.1226 10.1816 10.1816 10.8908 10.8908 11.4205 11.4205 12.3341 12.3341 13.3442 13.3442 26.7090 26.7090 27.2607 27.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1496 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830 0.3572 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830 0.4593 ( 436 PWs) bands (ev): 9.2786 9.2786 9.7609 9.7609 10.2002 10.2002 12.4044 12.4044 12.5039 12.5039 18.1169 18.1169 19.9038 19.9038 22.2074 22.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830 0.5613 ( 437 PWs) bands (ev): 9.5066 9.5066 9.7394 9.7394 9.9675 9.9675 12.4651 12.4651 12.5070 12.5070 18.4531 18.4531 21.0187 21.0187 22.0487 22.0487 occupation numbers 1.0000 1.0000 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 0.3830-0.2552 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3830-0.1531 ( 427 PWs) bands (ev): 8.8038 8.8038 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 424 PWs) bands (ev): 8.6674 8.6674 9.8285 9.8285 11.2550 11.2550 11.5460 11.5460 12.4859 12.4859 14.1616 14.1616 25.4436 25.4436 27.1138 27.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.4082 ( 430 PWs) bands (ev): 9.3918 9.3918 9.9101 9.9101 9.9581 9.9581 12.4053 12.4053 12.4723 12.4723 19.0250 19.0250 19.0500 19.0500 21.4130 21.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.5103 ( 436 PWs) bands (ev): 9.2786 9.2786 9.7609 9.7609 10.2002 10.2002 12.4044 12.4044 12.5039 12.5039 18.1169 18.1169 19.9038 19.9038 22.2074 22.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.6124 ( 438 PWs) bands (ev): 9.2970 9.2970 9.6084 9.6084 10.3194 10.3194 12.4307 12.4307 12.5053 12.5053 17.7925 17.7925 20.0361 20.0361 24.0546 24.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.9186 ( 431 PWs) bands (ev): 9.5137 9.5137 9.6745 9.6745 10.0649 10.0649 12.2951 12.2951 12.6381 12.6381 17.6884 17.6884 20.4299 20.4299 21.8451 21.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7565 0.7565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.2041 ( 428 PWs) bands (ev): 9.2622 9.2622 9.4978 9.4978 10.6011 10.6011 12.1050 12.1050 12.8537 12.8537 16.5075 16.5075 22.1592 22.1592 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.1021 ( 427 PWs) bands (ev): 8.9700 8.9700 9.4118 9.4118 11.3424 11.3424 11.9392 11.9392 12.8112 12.8112 15.6850 15.6850 24.0620 24.0620 24.4116 24.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714-0.0000 ( 434 PWs) bands (ev): 8.8537 8.8537 9.3889 9.3889 11.8346 11.8346 11.9007 11.9007 12.5570 12.5570 15.3921 15.3921 25.2947 25.2947 25.4527 25.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598 0.5613 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598 0.8675 ( 431 PWs) bands (ev): 9.5137 9.5137 9.6745 9.6745 10.0649 10.0649 12.2951 12.2951 12.6381 12.6381 17.6884 17.6884 20.4299 20.4299 21.8451 21.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7565 0.7565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598 0.9696 ( 435 PWs) bands (ev): 9.3080 9.3080 9.5521 9.5521 10.4330 10.4330 12.3193 12.3193 12.8561 12.8561 18.3665 18.3665 20.0759 20.0759 22.3630 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3434 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598-0.1531 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5598-0.0510 ( 430 PWs) bands (ev): 8.8673 8.8673 9.0383 9.0383 12.0233 12.0233 12.2029 12.2029 12.9820 12.9820 17.2873 17.2873 22.8841 22.8841 24.1576 24.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.1021 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.4271 8.4271 9.7424 9.7424 10.9571 10.9571 12.2722 12.2722 12.4649 12.4649 14.4942 14.4942 21.1752 21.1752 27.8331 27.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125 0.2041 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125 0.3062 ( 428 PWs) bands (ev): 9.2622 9.2622 9.4978 9.4978 10.6011 10.6011 12.1050 12.1050 12.8537 12.8537 16.5076 16.5076 22.1592 22.1592 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125 0.4082 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.7144 ( 432 PWs) bands (ev): 8.8479 8.8479 8.9196 8.9196 12.0307 12.0307 12.3074 12.3074 13.2209 13.2209 19.2608 19.2608 20.5588 20.5588 23.7021 23.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5562 0.5562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4125-0.6124 ( 426 PWs) bands (ev): 8.7781 8.7781 8.8032 8.8032 12.1294 12.1294 12.7342 12.7342 13.0851 13.0851 19.4265 19.4265 21.8765 21.8765 22.2850 22.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241-0.0510 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.8039 8.8039 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9700 8.9700 9.4118 9.4118 11.3424 11.3424 11.9392 11.9392 12.8112 12.8112 15.6850 15.6850 24.0620 24.0620 24.4116 24.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241 0.4593 ( 430 PWs) bands (ev): 8.8673 8.8673 9.0383 9.0383 12.0233 12.0233 12.2029 12.2029 12.9820 12.9820 17.2873 17.2873 22.8841 22.8841 24.1576 24.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3241-0.6634 ( 426 PWs) bands (ev): 8.7781 8.7781 8.8032 8.8032 12.1294 12.1294 12.7342 12.7342 13.0851 13.0851 19.4265 19.4265 21.8765 21.8765 22.2850 22.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.0000 ( 418 PWs) bands (ev): 7.4791 7.4791 10.0001 10.0001 10.8503 10.8503 12.1405 12.1405 12.4021 12.4021 12.6746 12.6746 23.9682 23.9682 31.3317 31.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.1021 ( 424 PWs) bands (ev): 7.6787 7.6787 10.1574 10.1574 10.6306 10.6306 11.9618 11.9618 12.6261 12.6261 12.7393 12.7393 24.1469 24.1469 30.9680 30.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.1813 8.1813 10.2335 10.2335 10.6062 10.6062 11.6374 11.6374 12.5624 12.5624 13.3507 13.3507 24.6767 24.6767 29.1946 29.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357 0.3062 ( 424 PWs) bands (ev): 8.6674 8.6674 9.8285 9.8285 11.2550 11.2550 11.5460 11.5460 12.4859 12.4859 14.1616 14.1616 25.4436 25.4436 27.1138 27.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 434 PWs) bands (ev): 8.8537 8.8537 9.3889 9.3889 11.8346 11.8346 11.9007 11.9007 12.5570 12.5570 15.3921 15.3921 25.2947 25.2947 25.4527 25.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 430 PWs) bands (ev): 8.8673 8.8673 9.0383 9.0383 12.0233 12.0233 12.2029 12.2029 12.9820 12.9820 17.2873 17.2873 22.8841 22.8841 24.1576 24.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2357-0.6124 ( 432 PWs) bands (ev): 8.8479 8.8479 8.9196 8.9196 12.0307 12.0307 12.3074 12.3074 13.2209 13.2209 19.2608 19.2608 20.5588 20.5588 23.7021 23.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5561 0.5561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.0510 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.1531 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.2552 ( 425 PWs) bands (ev): 8.1226 8.1226 10.1816 10.1816 10.8908 10.8908 11.4205 11.4205 12.3341 12.3341 13.3442 13.3442 26.7090 26.7090 27.2607 27.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1496 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.3572 ( 424 PWs) bands (ev): 8.6674 8.6674 9.8285 9.8285 11.2550 11.2550 11.5460 11.5460 12.4859 12.4859 14.1616 14.1616 25.4436 25.4436 27.1138 27.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.4593 ( 427 PWs) bands (ev): 8.9700 8.9700 9.4118 9.4118 11.3424 11.3424 11.9392 11.9392 12.8112 12.8112 15.6850 15.6850 24.0620 24.0620 24.4116 24.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1473 0.5613 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5502 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.1021 ( 427 PWs) bands (ev): 6.9864 6.9864 10.2405 10.2405 10.2950 10.2950 11.9369 11.9369 12.4086 12.4086 12.6140 12.6140 27.6890 27.6890 28.5752 28.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.2041 ( 426 PWs) bands (ev): 7.5049 7.5049 10.2941 10.2941 10.5132 10.5132 11.6809 11.6809 12.3906 12.3906 12.8624 12.8624 26.2140 26.2140 28.7729 28.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.3062 ( 428 PWs) bands (ev): 8.1813 8.1813 10.2335 10.2335 10.6062 10.6062 11.6374 11.6374 12.5624 12.5624 13.3507 13.3507 24.6767 24.6767 29.1946 29.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.4082 ( 427 PWs) bands (ev): 8.8039 8.8039 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.2622 9.2622 9.4978 9.4978 10.6011 10.6011 12.1050 12.1050 12.8537 12.8537 16.5076 16.5076 22.1592 22.1592 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589 0.6124 ( 435 PWs) bands (ev): 9.3080 9.3080 9.5521 9.5521 10.4330 10.4330 12.3193 12.3193 12.8561 12.8561 18.3665 18.3665 20.0759 20.0759 22.3630 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3434 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0589-0.0000 ( 425 PWs) bands (ev): 6.7951 6.7951 10.1568 10.1568 10.2528 10.2528 12.1488 12.1488 12.3127 12.3127 12.5681 12.5681 27.8173 27.8173 29.7383 29.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295 0.1531 ( 424 PWs) bands (ev): 7.1163 7.1163 10.1316 10.1316 10.4960 10.4960 12.0238 12.0238 12.4104 12.4104 12.5717 12.5717 25.8467 25.8467 30.5035 30.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295 0.2552 ( 424 PWs) bands (ev): 7.6787 7.6787 10.1574 10.1574 10.6306 10.6306 11.9618 11.9618 12.6261 12.6261 12.7393 12.7393 24.1469 24.1469 30.9680 30.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295 0.5613 ( 431 PWs) bands (ev): 9.5137 9.5137 9.6745 9.6745 10.0649 10.0649 12.2951 12.2951 12.6381 12.6381 17.6884 17.6884 20.4299 20.4299 21.8451 21.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7565 0.7565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0295-0.0510 ( 425 PWs) bands (ev): 6.7951 6.7951 10.1568 10.1568 10.2528 10.2528 12.1488 12.1488 12.3127 12.3127 12.5681 12.5681 27.8173 27.8173 29.7383 29.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.2552 ( 424 PWs) bands (ev): 8.0306 8.0306 9.8140 9.8140 11.8421 11.8421 12.2690 12.2690 12.4582 12.4582 13.2089 13.2089 20.9615 20.9615 30.3660 30.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9548 0.9548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.3572 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8214 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.4593 ( 429 PWs) bands (ev): 8.6428 8.6428 9.8028 9.8028 10.9355 10.9355 12.2100 12.2100 12.7049 12.7049 15.6613 15.6613 19.6783 19.6783 25.8041 25.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.5613 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473-0.1531 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9524 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8214 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.4082 ( 430 PWs) bands (ev): 8.4886 8.4886 9.6845 9.6845 11.4001 11.4001 12.3011 12.3011 12.4857 12.4857 15.2324 15.2324 19.6466 19.6466 27.5747 27.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6654 0.6654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.5103 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.6124 ( 432 PWs) bands (ev): 9.2220 9.2220 9.7304 9.7304 10.1268 10.1268 12.3522 12.3522 12.5098 12.5098 16.4876 16.4876 21.8001 21.8001 22.7466 22.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357-0.2041 ( 422 PWs) bands (ev): 8.2128 8.2128 9.9803 9.9803 11.0674 11.0674 12.0987 12.0987 13.1800 13.1800 13.3799 13.3799 21.0768 21.0768 30.1189 30.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 426 PWs) bands (ev): 8.4507 8.4507 9.9419 9.9419 10.5129 10.5129 11.7906 11.7906 12.6133 12.6133 13.8698 13.8698 24.7110 24.7110 25.3406 25.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241 0.3572 ( 429 PWs) bands (ev): 8.6428 8.6428 9.8028 9.8028 10.9355 10.9355 12.2100 12.2100 12.7049 12.7049 15.6613 15.6613 19.6783 19.6783 25.8041 25.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241 0.4593 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241 0.5613 ( 432 PWs) bands (ev): 9.3370 9.3370 9.6416 9.6416 10.0211 10.0211 12.4093 12.4093 12.4820 12.4820 16.3710 16.3710 22.0286 22.0286 24.2954 24.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241-0.2552 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 8.6513 8.6513 10.2036 10.2036 10.4606 10.4606 11.7905 11.7905 13.1266 13.1266 14.5859 14.5859 21.4505 21.4505 28.1503 28.1503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.8039 8.8039 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125 0.5103 ( 432 PWs) bands (ev): 9.2220 9.2220 9.7304 9.7304 10.1268 10.1268 12.3522 12.3522 12.5098 12.5098 16.4876 16.4876 21.8001 21.8001 22.7466 22.7466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125 0.6124 ( 432 PWs) bands (ev): 9.3370 9.3370 9.6416 9.6416 10.0211 10.0211 12.4093 12.4093 12.4820 12.4820 16.3710 16.3710 22.0286 22.0286 24.2954 24.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125 0.9186 ( 433 PWs) bands (ev): 9.0394 9.0394 10.0559 10.0559 10.1976 10.1976 12.0961 12.0961 12.8590 12.8590 16.8041 16.8041 19.8047 19.8047 23.9176 23.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4125-0.2041 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9711 8.9711 9.5256 9.5256 11.1853 11.1853 11.7430 11.7430 13.0504 13.0504 15.8562 15.8562 22.1125 22.1125 25.9922 25.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9700 8.9700 9.4118 9.4118 11.3424 11.3424 11.9392 11.9392 12.8112 12.8112 15.6850 15.6850 24.0620 24.0620 24.4116 24.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.4593 ( 428 PWs) bands (ev): 9.1208 9.1208 9.7895 9.7895 10.3166 10.3166 12.2588 12.2588 12.5879 12.5879 16.7540 16.7540 20.4392 20.4392 22.9751 22.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.5613 ( 433 PWs) bands (ev): 8.9041 8.9041 9.6717 9.6717 10.6403 10.6403 12.3403 12.3403 12.5095 12.5095 16.1838 16.1838 20.3174 20.3174 24.9935 24.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.8675 ( 431 PWs) bands (ev): 9.5137 9.5137 9.6745 9.6745 10.0649 10.0649 12.2951 12.2951 12.6381 12.6381 17.6884 17.6884 20.4299 20.4299 21.8451 21.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7565 0.7565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009 0.9696 ( 435 PWs) bands (ev): 9.3080 9.3080 9.5521 9.5521 10.4330 10.4330 12.3193 12.3193 12.8561 12.8561 18.3665 18.3665 20.0759 20.0759 22.3630 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3434 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009-0.1531 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5009-0.0510 ( 430 PWs) bands (ev): 8.8673 8.8673 9.0383 9.0383 12.0233 12.0233 12.2029 12.2029 12.9820 12.9820 17.2873 17.2873 22.8841 22.8841 24.1576 24.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.5103 ( 429 PWs) bands (ev): 8.6428 8.6428 9.8028 9.8028 10.9355 10.9355 12.2100 12.2100 12.7049 12.7049 15.6613 15.6613 19.6783 19.6783 25.8041 25.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.6124 ( 430 PWs) bands (ev): 8.4886 8.4886 9.6845 9.6845 11.4001 11.4001 12.3011 12.3011 12.4857 12.4857 15.2324 15.2324 19.6466 19.6466 27.5747 27.5747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6654 0.6654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.8165 ( 433 PWs) bands (ev): 9.0394 9.0394 10.0559 10.0559 10.1976 10.1976 12.0961 12.0961 12.8591 12.8591 16.8041 16.8041 19.8047 19.8047 23.9176 23.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.9186 ( 435 PWs) bands (ev): 9.3080 9.3080 9.5521 9.5521 10.4330 10.4330 12.3193 12.3193 12.8561 12.8561 18.3665 18.3665 20.0759 20.0759 22.3630 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3434 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 1.0206 ( 421 PWs) bands (ev): 9.0784 9.0784 9.0884 9.0884 11.2211 11.2211 12.7839 12.7839 12.8056 12.8056 20.0930 20.0930 20.1789 20.1789 21.6091 21.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893-0.1021 ( 426 PWs) bands (ev): 8.7781 8.7781 8.8032 8.8032 12.1294 12.1294 12.7342 12.7342 13.0851 13.0851 19.4265 19.4265 21.8765 21.8765 22.2850 22.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893-0.0000 ( 430 PWs) bands (ev): 8.6556 8.6556 8.7099 8.7099 12.6740 12.6740 12.7359 12.7359 13.0024 13.0024 19.0613 19.0613 22.7542 22.7542 22.9168 22.9168 occupation numbers 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 0.0000 0.0000 k = 0.4167-0.3830-0.0510 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7842 9.7842 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8213 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830 0.1531 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5502 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830 0.4593 ( 426 PWs) bands (ev): 8.7781 8.7781 8.8032 8.8032 12.1294 12.1294 12.7342 12.7342 13.0851 13.0851 19.4265 19.4265 21.8765 21.8765 22.2850 22.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830-0.6634 ( 434 PWs) bands (ev): 8.5783 8.5783 8.5807 8.5807 12.8064 12.8064 12.9155 12.9155 13.1805 13.1805 20.9405 20.9405 21.3500 21.3500 22.3432 22.3432 occupation numbers 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 0.0000 0.0000 k = 0.4167-0.2946 0.0000 ( 424 PWs) bands (ev): 8.0306 8.0306 9.8140 9.8140 11.8421 11.8421 12.2690 12.2690 12.4582 12.4582 13.2089 13.2089 20.9615 20.9615 30.3660 30.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9548 0.9548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.1021 ( 422 PWs) bands (ev): 8.2128 8.2128 9.9803 9.9803 11.0674 11.0674 12.0987 12.0987 13.1800 13.1800 13.3799 13.3799 21.0768 21.0768 30.1189 30.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 8.6513 8.6513 10.2036 10.2036 10.4606 10.4606 11.7905 11.7905 13.1266 13.1266 14.5859 14.5859 21.4505 21.4505 28.1504 28.1504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9711 8.9711 9.5256 9.5256 11.1853 11.1853 11.7430 11.7430 13.0504 13.0504 15.8562 15.8562 22.1125 22.1125 25.9922 25.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.8673 8.8673 9.0383 9.0383 12.0233 12.0233 12.2029 12.2029 12.9820 12.9820 17.2873 17.2873 22.8841 22.8841 24.1576 24.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2946 0.5103 ( 430 PWs) bands (ev): 8.6556 8.6556 8.7099 8.7099 12.6740 12.6740 12.7359 12.7359 13.0024 13.0024 19.0613 19.0613 22.7542 22.7542 22.9168 22.9168 occupation numbers 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 0.0000 0.0000 k = 0.4167-0.2946-0.6124 ( 434 PWs) bands (ev): 8.5783 8.5783 8.5807 8.5807 12.8064 12.8064 12.9155 12.9155 13.1805 13.1805 20.9405 20.9405 21.3500 21.3500 22.3432 22.3432 occupation numbers 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 0.0000 0.0000 k = 0.4167-0.2062 0.0510 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1568 12.1568 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.8039 8.8039 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9700 8.9700 9.4118 9.4118 11.3424 11.3424 11.9392 11.9392 12.8112 12.8112 15.6850 15.6850 24.0620 24.0620 24.4116 24.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.4593 ( 430 PWs) bands (ev): 8.8673 8.8673 9.0383 9.0383 12.0233 12.0233 12.2029 12.2029 12.9820 12.9820 17.2873 17.2873 22.8841 22.8841 24.1576 24.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.2062 0.5613 ( 426 PWs) bands (ev): 8.7781 8.7781 8.8032 8.8032 12.1294 12.1294 12.7342 12.7342 13.0851 13.0851 19.4265 19.4265 21.8765 21.8765 22.2850 22.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.1021 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9525 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 426 PWs) bands (ev): 8.4507 8.4507 9.9419 9.9419 10.5129 10.5129 11.7906 11.7906 12.6133 12.6133 13.8698 13.8698 24.7110 24.7110 25.3406 25.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.3062 ( 427 PWs) bands (ev): 8.8039 8.8039 9.8254 9.8254 10.7637 10.7637 11.7309 11.7309 12.7845 12.7845 14.5598 14.5598 23.4039 23.4039 25.8949 25.8949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9711 8.9711 9.5256 9.5256 11.1853 11.1853 11.7430 11.7430 13.0504 13.0504 15.8562 15.8562 22.1125 22.1125 25.9922 25.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179 0.6124 ( 421 PWs) bands (ev): 9.0784 9.0784 9.0884 9.0884 11.2211 11.2211 12.7839 12.7839 12.8056 12.8056 20.0930 20.0930 20.1789 20.1789 21.6091 21.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1179-0.0000 ( 429 PWs) bands (ev): 7.9279 7.9279 9.9079 9.9079 10.3066 10.3066 12.1998 12.1998 12.4059 12.4059 13.4532 13.4532 24.2614 24.2614 28.5796 28.5797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295 0.1531 ( 430 PWs) bands (ev): 8.0783 8.0783 9.9753 9.9753 10.3025 10.3025 12.0257 12.0257 12.5212 12.5212 13.5366 13.5366 24.4274 24.4274 26.9525 26.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 8.3406 8.3406 10.1223 10.1223 10.5027 10.5027 11.9150 11.9150 12.7637 12.7637 13.7314 13.7314 22.7698 22.7698 27.6670 27.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 8.6513 8.6513 10.2036 10.2036 10.4606 10.4606 11.7905 11.7905 13.1266 13.1266 14.5859 14.5859 21.4505 21.4505 28.1503 28.1503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 435 PWs) bands (ev): 9.3080 9.3080 9.5521 9.5521 10.4330 10.4330 12.3193 12.3193 12.8561 12.8561 18.3665 18.3665 20.0759 20.0759 22.3630 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3434 0.3434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0295-0.0510 ( 425 PWs) bands (ev): 7.9269 7.9269 9.9463 9.9463 9.9894 9.9894 12.2075 12.2075 12.3960 12.3960 13.5174 13.5174 26.1498 26.1498 26.8473 26.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589 0.2041 ( 424 PWs) bands (ev): 7.9999 7.9999 9.9076 9.9076 10.9362 10.9362 12.1569 12.1569 12.5211 12.5211 13.3285 13.3285 22.4536 22.4536 29.4139 29.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 422 PWs) bands (ev): 8.2128 8.2128 9.9803 9.9803 11.0674 11.0674 12.0987 12.0987 13.1800 13.1800 13.3799 13.3799 21.0768 21.0768 30.1189 30.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 433 PWs) bands (ev): 9.0394 9.0394 10.0559 10.0559 10.1976 10.1976 12.0961 12.0961 12.8591 12.8591 16.8041 16.8041 19.8047 19.8047 23.9176 23.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589 0.6124 ( 431 PWs) bands (ev): 9.5137 9.5137 9.6745 9.6745 10.0649 10.0649 12.2951 12.2951 12.6381 12.6381 17.6884 17.6884 20.4299 20.4299 21.8451 21.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7565 0.7565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589-0.1021 ( 429 PWs) bands (ev): 7.9279 7.9279 9.9079 9.9079 10.3066 10.3066 12.1998 12.1998 12.4059 12.4059 13.4532 13.4532 24.2614 24.2614 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0589-0.0000 ( 425 PWs) bands (ev): 7.9269 7.9269 9.9463 9.9463 9.9894 9.9894 12.2075 12.2075 12.3960 12.3960 13.5174 13.5174 26.1498 26.1498 26.8473 26.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.3062 ( 436 PWs) bands (ev): 8.1249 8.1249 9.7463 9.7463 12.2379 12.2379 12.4736 12.4736 12.7189 12.7189 13.4172 13.4172 19.5754 19.5754 30.0324 30.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.2041 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8213 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.1021 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.8609 8.8609 9.7852 9.7852 10.2727 10.2727 12.1249 12.1249 12.5730 12.5730 14.9668 14.9668 23.0525 23.0525 23.8163 23.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7843 9.7843 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8213 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.1531 ( 429 PWs) bands (ev): 8.4271 8.4271 9.7424 9.7424 10.9571 10.9571 12.2722 12.2722 12.4649 12.4649 14.4942 14.4942 21.1752 21.1752 27.8332 27.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.0510 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.8675 ( 426 PWs) bands (ev): 8.2990 8.2990 9.9162 9.9162 11.3311 11.3311 12.0945 12.0945 13.3977 13.3977 14.0578 14.0578 19.6052 19.6052 29.8237 29.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2041 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 426 PWs) bands (ev): 8.9494 8.9494 9.7485 9.7485 9.7495 9.7495 12.3573 12.3573 12.4135 12.4135 14.7562 14.7562 24.9632 24.9632 25.0461 25.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0310 0.0310 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.3062 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.7118 8.7118 10.2939 10.2939 10.4084 10.4084 11.7948 11.7948 13.3500 13.3500 15.6819 15.6819 19.7230 19.7230 27.7680 27.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 428 PWs) bands (ev): 9.2622 9.2622 9.4978 9.4978 10.6011 10.6011 12.1050 12.1050 12.8537 12.8537 16.5075 16.5075 22.1592 22.1592 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.8609 8.8609 9.7852 9.7852 10.2727 10.2727 12.1249 12.1249 12.5730 12.5730 14.9668 14.9668 23.0525 23.0525 23.8163 23.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 425 PWs) bands (ev): 8.7588 8.7588 9.7593 9.7593 10.1377 10.1377 12.2759 12.2759 12.4725 12.4725 14.7406 14.7406 23.0277 23.0277 25.5490 25.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884 0.2552 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884 0.3572 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 438 PWs) bands (ev): 8.9894 8.9894 9.4909 9.4909 11.1520 11.1520 11.7823 11.7823 13.2846 13.2846 17.4400 17.4400 20.0078 20.0078 25.5816 25.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.1021 ( 425 PWs) bands (ev): 8.5808 8.5808 9.8424 9.8424 10.6778 10.6778 12.1629 12.1629 12.6201 12.6201 14.7500 14.7500 21.3001 21.3001 26.1023 26.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.4271 8.4271 9.7424 9.7424 10.9571 10.9571 12.2722 12.2722 12.4649 12.4649 14.4942 14.4942 21.1752 21.1752 27.8331 27.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768 0.2041 ( 427 PWs) bands (ev): 8.9759 8.9759 9.8499 9.8499 10.3917 10.3917 12.0115 12.0115 12.7611 12.7611 15.4699 15.4699 21.6997 21.6997 24.2332 24.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768 0.3062 ( 428 PWs) bands (ev): 9.2622 9.2622 9.4978 9.4978 10.6011 10.6011 12.1050 12.1050 12.8537 12.8537 16.5076 16.5076 22.1592 22.1592 22.9202 22.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768 0.4082 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5503 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.7144 ( 432 PWs) bands (ev): 8.8479 8.8479 8.9196 8.9196 12.0307 12.0307 12.3074 12.3074 13.2209 13.2209 19.2608 19.2608 20.5588 20.5588 23.7021 23.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5562 0.5562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1768-0.6124 ( 426 PWs) bands (ev): 8.7781 8.7781 8.8032 8.8032 12.1294 12.1294 12.7342 12.7342 13.0851 13.0851 19.4265 19.4265 21.8765 21.8765 22.2850 22.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652-0.0510 ( 430 PWs) bands (ev): 8.2476 8.2476 9.7842 9.7842 11.6340 11.6340 12.2241 12.2241 12.7190 12.7190 14.0940 14.0940 20.0009 20.0009 28.8213 28.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652 0.1531 ( 430 PWs) bands (ev): 8.5679 8.5679 10.0712 10.0712 10.6894 10.6894 11.9954 11.9954 13.0907 13.0907 14.9730 14.9730 20.1402 20.1402 27.0618 27.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 429 PWs) bands (ev): 8.9851 8.9851 9.8343 9.8343 10.5981 10.5981 11.8659 11.8659 13.1233 13.1233 16.3406 16.3406 20.4960 20.4960 25.2454 25.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 431 PWs) bands (ev): 9.0467 9.0467 9.2132 9.2132 11.2714 11.2714 12.2263 12.2263 13.0831 13.0831 17.8394 17.8394 21.1618 21.1618 23.5502 23.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652 0.4593 ( 426 PWs) bands (ev): 8.7781 8.7781 8.8032 8.8032 12.1294 12.1294 12.7342 12.7342 13.0851 13.0851 19.4265 19.4265 21.8765 21.8765 22.2850 22.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652-0.6634 ( 434 PWs) bands (ev): 8.5783 8.5783 8.5807 8.5807 12.8064 12.8064 12.9155 12.9155 13.1805 13.1805 20.9405 20.9405 21.3500 21.3500 22.3432 22.3432 occupation numbers 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 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 436 PWs) bands (ev): 8.1249 8.1249 9.7463 9.7463 12.2379 12.2379 12.4736 12.4736 12.7189 12.7189 13.4172 13.4172 19.5754 19.5754 30.0324 30.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.5103 ( 426 PWs) bands (ev): 8.2990 8.2990 9.9162 9.9162 11.3311 11.3311 12.0945 12.0945 13.3977 13.3977 14.0578 14.0578 19.6052 19.6052 29.8237 29.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 430 PWs) bands (ev): 8.7118 8.7118 10.2939 10.2939 10.4084 10.4084 11.7948 11.7948 13.3500 13.3500 15.6819 15.6819 19.7230 19.7230 27.7680 27.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 438 PWs) bands (ev): 8.9894 8.9894 9.4909 9.4909 11.1520 11.1520 11.7823 11.7823 13.2846 13.2846 17.4400 17.4400 20.0078 20.0078 25.5816 25.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 432 PWs) bands (ev): 8.8479 8.8479 8.9196 8.9196 12.0307 12.0307 12.3074 12.3074 13.2209 13.2209 19.2608 19.2608 20.5588 20.5588 23.7021 23.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5561 0.5561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.1021 ( 434 PWs) bands (ev): 8.5783 8.5783 8.5807 8.5807 12.8064 12.8064 12.9155 12.9155 13.1805 13.1805 20.9405 20.9405 21.3500 21.3500 22.3432 22.3432 occupation numbers 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 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 418 PWs) bands (ev): 8.4661 8.4661 8.4661 8.4661 13.1205 13.1205 13.1205 13.1205 13.2263 13.2263 21.6437 21.6437 21.8940 21.8940 21.8940 21.8940 occupation numbers 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 0.0000 0.0000 the Fermi energy is 12.3105 ev ! total energy = -61.19050247 Ry Harris-Foulkes estimate = -61.19050247 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.63064177 Ry hartree contribution = 8.54998589 Ry xc contribution = -30.66437572 Ry ewald contribution = -42.70657342 Ry smearing contrib. (-TS) = -0.00018099 Ry convergence has been achieved in 8 iterations Writing output data file Fe.save init_run : 1.65s CPU 1.86s WALL ( 1 calls) electrons : 45.19s CPU 48.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.71s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 37.66s CPU 40.51s WALL ( 8 calls) sum_band : 7.42s CPU 7.61s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.00s WALL ( 9 calls) newd : 0.09s CPU 0.09s WALL ( 9 calls) mix_rho : 0.01s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 8092 calls) cegterg : 36.76s CPU 38.27s WALL ( 3808 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.71s WALL ( 3808 calls) addusdens : 0.01s CPU 0.01s WALL ( 8 calls) Called by *egterg: h_psi : 18.05s CPU 19.20s WALL ( 13035 calls) s_psi : 0.60s CPU 0.64s WALL ( 13035 calls) g_psi : 0.02s CPU 0.02s WALL ( 8751 calls) cdiaghg : 16.27s CPU 16.79s WALL ( 12559 calls) cegterg:over : 0.95s CPU 0.87s WALL ( 8751 calls) cegterg:upda : 0.62s CPU 0.62s WALL ( 8751 calls) cegterg:last : 0.38s CPU 0.36s WALL ( 3808 calls) cdiaghg:chol : 1.09s CPU 1.07s WALL ( 12559 calls) cdiaghg:inve : 0.24s CPU 0.27s WALL ( 12559 calls) cdiaghg:para : 1.23s CPU 1.30s WALL ( 25118 calls) Called by h_psi: h_psi:vloc : 16.46s CPU 17.53s WALL ( 13035 calls) h_psi:vnl : 1.55s CPU 1.63s WALL ( 13035 calls) add_vuspsi : 0.86s CPU 0.85s WALL ( 13035 calls) General routines calbec : 0.91s CPU 0.98s WALL ( 16843 calls) fft : 0.01s CPU 0.01s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 19.00s CPU 20.07s WALL ( 739996 calls) interpolate : 0.00s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 11.90s CPU 12.59s WALL ( 740327 calls) PWSCF : 0m51.61s CPU 1m 2.54s WALL This run was terminated on: 18:15: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=