Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:42:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 11 4 305 143 35 Max 19 12 5 309 155 37 Sum 677 411 165 11057 5425 1289 bravais-lattice index = 14 lattice parameter (alat) = 4.8327 a.u. unit-cell volume = 86.8874 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.832734 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 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: 11057 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 5425 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 44, 18) NL pseudopotentials 0.00 Mb ( 22, 14) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 306) G-vector shells 0.00 Mb ( 91) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 44, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.01 Mb ( 14, 2, 18) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000032 0.000000 Initial potential from superposition of free atoms starting charge 9.99908, renormalised to 10.00000 Starting wfc are 10 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.27E-05, avg # of iterations = 2.3 total cpu time spent up to now is 18.7 secs total energy = -126.62335525 Ry Harris-Foulkes estimate = -126.62448412 Ry estimated scf accuracy < 0.00425252 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23.1 secs total energy = -126.62337113 Ry Harris-Foulkes estimate = -126.62344711 Ry estimated scf accuracy < 0.00034788 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 1.3 total cpu time spent up to now is 27.8 secs total energy = -126.62338031 Ry Harris-Foulkes estimate = -126.62338072 Ry estimated scf accuracy < 0.00000120 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.0 total cpu time spent up to now is 35.1 secs total energy = -126.62338116 Ry Harris-Foulkes estimate = -126.62338117 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-10, avg # of iterations = 2.1 total cpu time spent up to now is 41.0 secs total energy = -126.62338117 Ry Harris-Foulkes estimate = -126.62338117 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 46.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 675 PWs) bands (ev): -64.1684 -64.1684 -30.9616 -30.9616 -30.6735 -30.6735 -30.6735 -30.6735 1.6103 1.6103 28.8911 28.8911 28.8911 28.8911 28.8911 28.8912 31.6262 31.6262 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 0.0000 0.0000 k = 0.0000 0.0000 0.1021 ( 659 PWs) bands (ev): -64.1653 -64.1653 -30.9695 -30.9695 -30.6865 -30.6865 -30.6760 -30.6760 1.8542 1.8542 26.7283 26.7283 27.7231 27.7231 28.6242 28.6243 30.3504 30.3549 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 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 649 PWs) bands (ev): -64.1568 -64.1568 -30.9932 -30.9932 -30.7206 -30.7206 -30.6825 -30.6825 2.5780 2.5780 22.8412 22.8412 25.9131 25.9131 28.0317 28.0317 28.8086 28.8087 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 656 PWs) bands (ev): -64.1453 -64.1453 -31.0305 -31.0305 -30.7627 -30.7627 -30.6907 -30.6907 3.7588 3.7588 19.1059 19.1059 24.3664 24.3664 27.4161 27.4161 27.5915 27.5915 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 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 662 PWs) bands (ev): -64.1338 -64.1338 -31.0729 -31.0729 -30.7996 -30.7996 -30.6981 -30.6981 5.3627 5.3627 15.6968 15.6968 23.2304 23.2304 26.7321 26.7321 26.9325 26.9325 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 0.0000 0.0000 k = 0.0000 0.0000 0.5103 ( 662 PWs) bands (ev): -64.1253 -64.1253 -31.1068 -31.1068 -30.8238 -30.8238 -30.7029 -30.7029 7.3358 7.3358 12.6566 12.6566 22.5412 22.5412 26.2247 26.2247 26.6317 26.6317 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 678 PWs) bands (ev): -64.1223 -64.1223 -31.1200 -31.1200 -30.8322 -30.8322 -30.7047 -30.7047 9.1209 9.1209 10.5183 10.5183 22.3103 22.3103 26.0566 26.0566 26.5305 26.5305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0884 0.0510 ( 659 PWs) bands (ev): -64.1653 -64.1653 -30.9695 -30.9695 -30.6865 -30.6865 -30.6760 -30.6760 1.8542 1.8542 26.7283 26.7283 27.7231 27.7231 28.6242 28.6242 30.3503 30.3512 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 0.0000 0.0000 k = 0.0000 0.0884 0.1531 ( 657 PWs) bands (ev): -64.1595 -64.1595 -30.9853 -30.9853 -30.7095 -30.7095 -30.6812 -30.6812 2.3380 2.3380 24.4342 24.4342 25.3342 25.3342 28.1254 28.1254 29.4796 29.4797 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 0.0000 0.0000 k = 0.0000 0.0884 0.2552 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.0000 0.0884 0.3572 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.0000 0.0884 0.4593 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.0000 0.0884 0.5613 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768 0.1021 ( 649 PWs) bands (ev): -64.1568 -64.1568 -30.9932 -30.9932 -30.7206 -30.7206 -30.6825 -30.6825 2.5780 2.5780 22.8412 22.8412 25.9131 25.9131 28.0317 28.0317 28.8086 28.8086 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 0.0000 0.0000 k = 0.0000 0.1768 0.2041 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.0000 0.1768 0.3062 ( 662 PWs) bands (ev): -64.1396 -64.1396 -31.0471 -31.0471 -30.7777 -30.7777 -30.7028 -30.7028 4.4528 4.4528 18.8274 18.8274 20.7208 20.7208 26.3457 26.3457 29.0647 29.0647 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 0.0000 0.0000 k = 0.0000 0.1768 0.4082 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.0000 0.1768 0.5103 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.0000 0.1768 0.6124 ( 666 PWs) bands (ev): -64.1196 -64.1196 -31.1111 -31.1111 -30.8405 -30.8405 -30.7250 -30.7250 9.7022 9.7022 11.1231 11.1231 18.2397 18.2397 24.8050 24.8050 28.6162 28.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1768-0.0000 ( 657 PWs) bands (ev): -64.1595 -64.1595 -30.9853 -30.9853 -30.7095 -30.7095 -30.6812 -30.6812 2.3380 2.3380 24.4342 24.4342 25.3342 25.3342 28.1254 28.1254 29.4796 29.4797 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 0.0000 0.0000 k = 0.0000 0.2652 0.1531 ( 656 PWs) bands (ev): -64.1453 -64.1453 -31.0305 -31.0305 -30.7627 -30.7627 -30.6907 -30.6907 3.7588 3.7588 19.1059 19.1059 24.3664 24.3664 27.4161 27.4161 27.5915 27.5915 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 0.0000 0.0000 k = 0.0000 0.2652 0.2552 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.0000 0.2652 0.3572 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.0000 0.2652 0.4593 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.0965 -31.0965 -30.8317 -30.8317 -30.7286 -30.7286 7.7643 7.7643 14.4918 14.4918 16.8712 16.8712 24.7501 24.7501 29.8345 29.8345 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 0.0000 0.0000 k = 0.0000 0.2652 0.5613 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2534 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 0.0000 0.0000 k = 0.0000 0.2652-0.0510 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.0000 0.3536 0.2041 ( 662 PWs) bands (ev): -64.1338 -64.1338 -31.0729 -31.0729 -30.7996 -30.7996 -30.6981 -30.6981 5.3627 5.3627 15.6968 15.6968 23.2304 23.2304 26.7321 26.7321 26.9325 26.9325 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 0.0000 0.0000 k = 0.0000 0.3536 0.3062 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.0000 0.3536 0.4082 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.0000 0.3536 0.5103 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2534 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 0.0000 0.0000 k = 0.0000 0.3536 0.6124 ( 664 PWs) bands (ev): -64.1165 -64.1165 -31.1036 -31.1036 -30.8543 -30.8543 -30.7416 -30.7416 11.4619 11.4619 11.4800 11.4800 14.5645 14.5645 24.1353 24.1353 31.8120 31.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2197 0.2197 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3536-0.1021 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.0000 0.3536-0.0000 ( 662 PWs) bands (ev): -64.1396 -64.1396 -31.0471 -31.0471 -30.7777 -30.7777 -30.7028 -30.7028 4.4528 4.4528 18.8274 18.8274 20.7208 20.7208 26.3457 26.3457 29.0647 29.0647 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 0.0000 0.0000 k = 0.0000 0.4419 0.2552 ( 662 PWs) bands (ev): -64.1253 -64.1253 -31.1068 -31.1068 -30.8238 -30.8238 -30.7029 -30.7029 7.3358 7.3358 12.6566 12.6566 22.5412 22.5412 26.2247 26.2247 26.6317 26.6317 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 0.0000 0.0000 k = 0.0000 0.4419 0.3572 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419 0.4593 ( 666 PWs) bands (ev): -64.1196 -64.1196 -31.1111 -31.1111 -30.8405 -30.8405 -30.7250 -30.7250 9.7022 9.7022 11.1231 11.1231 18.2397 18.2397 24.8050 24.8050 28.6162 28.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4419 0.5613 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2534 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 0.0000 0.0000 k = 0.0000 0.4419-0.1531 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.0000 0.4419-0.0510 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 678 PWs) bands (ev): -64.1223 -64.1223 -31.1200 -31.1200 -30.8322 -30.8322 -30.7047 -30.7047 9.1209 9.1209 10.5183 10.5183 22.3103 22.3103 26.0566 26.0566 26.5305 26.5305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.2041 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.1021 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.0000-0.5303 0.0000 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.0965 -31.0965 -30.8317 -30.8317 -30.7286 -30.7286 7.7643 7.7643 14.4918 14.4918 16.8712 16.8712 24.7501 24.7501 29.8345 29.8345 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 0.0000 0.0000 k = 0.0833 0.0295 0.0510 ( 659 PWs) bands (ev): -64.1653 -64.1653 -30.9695 -30.9695 -30.6865 -30.6865 -30.6760 -30.6760 1.8542 1.8542 26.7283 26.7283 27.7231 27.7231 28.6242 28.6242 30.3503 30.3505 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 0.0000 0.0000 k = 0.0833 0.0295 0.1531 ( 657 PWs) bands (ev): -64.1595 -64.1595 -30.9853 -30.9853 -30.7095 -30.7095 -30.6812 -30.6812 2.3380 2.3380 24.4342 24.4342 25.3342 25.3342 28.1254 28.1254 29.4796 29.4796 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 0.0000 0.0000 k = 0.0833 0.0295 0.2552 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.0833 0.0295 0.3572 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.0833 0.0295 0.4593 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.0833 0.0295 0.5613 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179 0.1021 ( 657 PWs) bands (ev): -64.1595 -64.1595 -30.9853 -30.9853 -30.7095 -30.7095 -30.6812 -30.6812 2.3380 2.3380 24.4342 24.4342 25.3342 25.3342 28.1254 28.1254 29.4796 29.4796 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 0.0000 0.0000 k = 0.0833 0.1179 0.2041 ( 655 PWs) bands (ev): -64.1520 -64.1520 -31.0089 -31.0089 -30.7384 -30.7384 -30.6862 -30.6862 3.0540 3.0540 22.5257 22.5257 22.5312 22.5312 26.4257 26.4257 31.7126 31.7126 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 0.0000 0.0000 k = 0.0833 0.1179 0.3062 ( 659 PWs) bands (ev): -64.1418 -64.1418 -31.0424 -31.0424 -30.7716 -30.7716 -30.6976 -30.6976 4.2227 4.2227 19.1873 19.1873 21.0384 21.0384 25.1817 25.1817 31.5947 31.5947 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 0.0000 0.0000 k = 0.0833 0.1179 0.4082 ( 661 PWs) bands (ev): -64.1316 -64.1316 -31.0767 -31.0767 -30.8031 -30.8031 -30.7091 -30.7091 5.8100 5.8100 15.9528 15.9528 19.9744 19.9744 24.2725 24.2725 30.8593 30.8593 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 0.0000 0.0000 k = 0.0833 0.1179 0.5103 ( 660 PWs) bands (ev): -64.1241 -64.1241 -31.1020 -31.1020 -30.8263 -30.8263 -30.7168 -30.7168 7.7596 7.7596 13.0045 13.0045 19.3371 19.3371 23.7060 23.7060 30.3550 30.3550 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 0.0000 0.0000 k = 0.0833 0.1179 0.6124 ( 672 PWs) bands (ev): -64.1214 -64.1214 -31.1114 -31.1114 -30.8350 -30.8350 -30.7195 -30.7195 9.5080 9.5080 10.9228 10.9228 19.1247 19.1247 23.5123 23.5123 30.1819 30.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1179-0.0000 ( 659 PWs) bands (ev): -64.1622 -64.1622 -30.9770 -30.9770 -30.6934 -30.6934 -30.6847 -30.6847 2.0968 2.0968 26.3905 26.3905 26.3961 26.3961 27.2008 27.2008 29.3595 29.3595 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 0.0000 0.0000 k = 0.0833 0.2062 0.1531 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.0833 0.2062 0.2552 ( 659 PWs) bands (ev): -64.1418 -64.1418 -31.0424 -31.0424 -30.7716 -30.7716 -30.6976 -30.6976 4.2227 4.2227 19.1873 19.1873 21.0384 21.0384 25.1817 25.1817 31.5947 31.5947 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 0.0000 0.0000 k = 0.0833 0.2062 0.3572 ( 656 PWs) bands (ev): -64.1329 -64.1329 -31.0703 -31.0703 -30.7968 -30.7968 -30.7126 -30.7126 5.5866 5.5866 17.3595 17.3595 18.6647 18.6647 23.6626 23.6626 32.5700 32.5700 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 0.0000 0.0000 k = 0.0833 0.2062 0.4593 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.0833 0.2062 0.5613 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.0833 0.2062-0.0510 ( 652 PWs) bands (ev): -64.1539 -64.1539 -30.9993 -30.9993 -30.7249 -30.7249 -30.6934 -30.6934 2.8165 2.8165 22.9220 22.9220 24.7546 24.7546 26.4678 26.4678 29.2983 29.2983 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 0.0000 0.0000 k = 0.0833 0.2946 0.2041 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.0833 0.2946 0.3062 ( 661 PWs) bands (ev): -64.1316 -64.1316 -31.0767 -31.0767 -30.8031 -30.8031 -30.7091 -30.7091 5.8100 5.8100 15.9528 15.9528 19.9744 19.9744 24.2725 24.2725 30.8593 30.8593 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 0.0000 0.0000 k = 0.0833 0.2946 0.4082 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.0833 0.2946 0.5103 ( 669 PWs) bands (ev): -64.1206 -64.1206 -31.0969 -31.0969 -30.8345 -30.8345 -30.7436 -30.7436 9.1991 9.1991 13.4732 13.4732 15.5213 15.5213 21.8177 21.8177 33.8206 33.8207 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 0.0000 0.0000 k = 0.0833 0.2946 0.6124 ( 668 PWs) bands (ev): -64.1189 -64.1189 -31.0975 -31.0975 -30.8407 -30.8407 -30.7500 -30.7500 10.8770 10.8770 11.9178 11.9178 14.9143 14.9143 21.5366 21.5366 34.2729 34.2729 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 0.0000 0.0000 k = 0.0833 0.2946-0.1021 ( 664 PWs) bands (ev): -64.1427 -64.1427 -31.0344 -31.0344 -30.7664 -30.7664 -30.7019 -30.7019 3.9911 3.9911 19.2475 19.2475 23.3750 23.3750 25.8270 25.8270 28.7342 28.7342 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 0.0000 0.0000 k = 0.0833 0.2946-0.0000 ( 660 PWs) bands (ev): -64.1444 -64.1444 -31.0260 -31.0260 -30.7562 -30.7562 -30.7069 -30.7069 3.7584 3.7584 20.7303 20.7303 22.4122 22.4122 25.8664 25.8664 29.2150 29.2150 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 0.0000 0.0000 k = 0.0833 0.3830 0.2552 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.0833 0.3830 0.3572 ( 660 PWs) bands (ev): -64.1241 -64.1241 -31.1020 -31.1020 -30.8263 -30.8263 -30.7168 -30.7168 7.7596 7.7596 13.0045 13.0045 19.3371 19.3371 23.7060 23.7060 30.3550 30.3550 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 0.0000 0.0000 k = 0.0833 0.3830 0.4593 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.0833 0.3830 0.5613 ( 668 PWs) bands (ev): -64.1189 -64.1189 -31.0975 -31.0975 -30.8407 -30.8407 -30.7500 -30.7500 10.8770 10.8770 11.9178 11.9178 14.9143 14.9143 21.5366 21.5366 34.2729 34.2729 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 0.0000 0.0000 k = 0.0833 0.3830-0.1531 ( 661 PWs) bands (ev): -64.1314 -64.1314 -31.0743 -31.0743 -30.8032 -30.8032 -30.7091 -30.7091 5.5869 5.5869 15.8729 15.8729 22.3543 22.3543 25.1555 25.1555 28.2013 28.2013 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 0.0000 0.0000 k = 0.0833 0.3830-0.0510 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.0833 0.4714 0.3062 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.4082 ( 672 PWs) bands (ev): -64.1214 -64.1214 -31.1114 -31.1114 -30.8350 -30.8350 -30.7195 -30.7195 9.5080 9.5080 10.9228 10.9228 19.1247 19.1247 23.5123 23.5123 30.1819 30.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4714 0.5103 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.0833 0.4714 0.6124 ( 669 PWs) bands (ev): -64.1206 -64.1206 -31.0969 -31.0969 -30.8345 -30.8345 -30.7436 -30.7436 9.1991 9.1991 13.4732 13.4732 15.5213 15.5213 21.8177 21.8177 33.8206 33.8206 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 0.0000 0.0000 k = 0.0833 0.4714-0.2041 ( 664 PWs) bands (ev): -64.1231 -64.1231 -31.1064 -31.1064 -30.8275 -30.8275 -30.7137 -30.7137 7.5491 7.5491 12.8549 12.8549 21.7310 21.7310 24.6826 24.6826 27.8568 27.8568 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 0.0000 0.0000 k = 0.0833 0.4714-0.1021 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.0833 0.4714-0.0000 ( 663 PWs) bands (ev): -64.1239 -64.1239 -31.0867 -31.0867 -30.8209 -30.8209 -30.7312 -30.7312 6.6918 6.6918 15.9294 15.9294 18.3845 18.3845 26.1933 26.1933 28.0695 28.0695 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 0.0000 0.0000 k = 0.0833-0.5009-0.2552 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5009-0.1531 ( 660 PWs) bands (ev): -64.1241 -64.1241 -31.1020 -31.1020 -30.8263 -30.8263 -30.7168 -30.7168 7.7596 7.7596 13.0045 13.0045 19.3371 19.3371 23.7060 23.7060 30.3550 30.3550 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 0.0000 0.0000 k = 0.0833-0.5009-0.0510 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.0833-0.5009-0.8675 ( 666 PWs) bands (ev): -64.1200 -64.1200 -31.1187 -31.1187 -30.8359 -30.8359 -30.7153 -30.7153 9.3141 9.3141 10.7406 10.7406 21.5213 21.5213 24.5150 24.5150 27.7399 27.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.5009-0.7655 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.0833-0.5009-0.6634 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.0833-0.4125-0.2041 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.0833-0.4125-0.1021 ( 661 PWs) bands (ev): -64.1316 -64.1316 -31.0767 -31.0767 -30.8031 -30.8031 -30.7091 -30.7091 5.8100 5.8100 15.9528 15.9528 19.9744 19.9744 24.2725 24.2725 30.8592 30.8593 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 0.0000 0.0000 k = 0.0833-0.4125 0.0000 ( 656 PWs) bands (ev): -64.1329 -64.1329 -31.0703 -31.0703 -30.7968 -30.7968 -30.7126 -30.7126 5.5866 5.5866 17.3595 17.3595 18.6647 18.6647 23.6626 23.6626 32.5700 32.5701 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 0.0000 0.0000 k = 0.0833-0.4125 0.3062 ( 664 PWs) bands (ev): -64.1231 -64.1231 -31.1064 -31.1064 -30.8275 -30.8275 -30.7137 -30.7137 7.5491 7.5491 12.8549 12.8549 21.7310 21.7310 24.6826 24.6826 27.8568 27.8568 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 0.0000 0.0000 k = 0.0833-0.4125-0.8165 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.0833-0.4125-0.7144 ( 664 PWs) bands (ev): -64.1145 -64.1145 -31.1120 -31.1120 -30.8523 -30.8523 -30.7418 -30.7418 10.2864 10.2864 11.6737 11.6737 16.8437 16.8437 26.5174 26.5174 27.4744 27.4744 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 0.0000 0.0000 k = 0.0833-0.4125-0.6124 ( 669 PWs) bands (ev): -64.1132 -64.1132 -31.1100 -31.1100 -30.8585 -30.8585 -30.7468 -30.7468 10.5171 10.5171 12.4671 12.4671 15.2664 15.2664 27.3033 27.3033 27.7689 27.7689 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 0.0000 0.0000 k = 0.0833-0.3241-0.1531 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.0833-0.3241-0.0510 ( 659 PWs) bands (ev): -64.1418 -64.1418 -31.0424 -31.0424 -30.7716 -30.7716 -30.6976 -30.6976 4.2227 4.2227 19.1873 19.1873 21.0384 21.0384 25.1817 25.1817 31.5947 31.5948 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 0.0000 0.0000 k = 0.0833-0.3241 0.2552 ( 661 PWs) bands (ev): -64.1314 -64.1314 -31.0743 -31.0743 -30.8032 -30.8032 -30.7091 -30.7091 5.5869 5.5869 15.8729 15.8729 22.3543 22.3543 25.1555 25.1555 28.2013 28.2013 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 0.0000 0.0000 k = 0.0833-0.3241 0.3572 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.0833-0.3241-0.7655 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.0833-0.3241-0.6634 ( 669 PWs) bands (ev): -64.1132 -64.1132 -31.1100 -31.1100 -30.8585 -30.8585 -30.7468 -30.7468 10.5171 10.5171 12.4671 12.4671 15.2664 15.2664 27.3033 27.3033 27.7689 27.7689 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 0.0000 0.0000 k = 0.0833-0.2357-0.1021 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.0833-0.2357 0.0000 ( 655 PWs) bands (ev): -64.1520 -64.1520 -31.0089 -31.0089 -30.7384 -30.7384 -30.6862 -30.6862 3.0540 3.0540 22.5257 22.5257 22.5312 22.5312 26.4257 26.4257 31.7126 31.7126 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 0.0000 0.0000 k = 0.0833-0.2357 0.2041 ( 664 PWs) bands (ev): -64.1427 -64.1427 -31.0344 -31.0344 -30.7664 -30.7664 -30.7019 -30.7019 3.9911 3.9911 19.2475 19.2475 23.3750 23.3750 25.8270 25.8270 28.7342 28.7342 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 0.0000 0.0000 k = 0.0833-0.2357 0.3062 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.0833-0.2357 0.4082 ( 663 PWs) bands (ev): -64.1239 -64.1239 -31.0867 -31.0867 -30.8209 -30.8209 -30.7312 -30.7312 6.6918 6.6918 15.9294 15.9294 18.3845 18.3845 26.1933 26.1933 28.0695 28.0695 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 0.0000 0.0000 k = 0.0833-0.2357-0.7144 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.0833-0.2357-0.6124 ( 664 PWs) bands (ev): -64.1145 -64.1145 -31.1120 -31.1120 -30.8523 -30.8523 -30.7418 -30.7418 10.2864 10.2864 11.6737 11.6737 16.8437 16.8437 26.5174 26.5174 27.4744 27.4744 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 0.0000 0.0000 k = 0.0833-0.1473-0.0510 ( 657 PWs) bands (ev): -64.1595 -64.1595 -30.9853 -30.9853 -30.7095 -30.7095 -30.6812 -30.6812 2.3380 2.3380 24.4342 24.4342 25.3342 25.3342 28.1254 28.1254 29.4796 29.4797 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 0.0000 0.0000 k = 0.0833-0.1473 0.1531 ( 652 PWs) bands (ev): -64.1539 -64.1539 -30.9993 -30.9993 -30.7249 -30.7249 -30.6934 -30.6934 2.8165 2.8165 22.9220 22.9220 24.7546 24.7546 26.4678 26.4678 29.2983 29.2983 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 0.0000 0.0000 k = 0.0833-0.1473 0.2552 ( 660 PWs) bands (ev): -64.1444 -64.1444 -31.0260 -31.0260 -30.7562 -30.7562 -30.7069 -30.7069 3.7584 3.7584 20.7303 20.7303 22.4122 22.4122 25.8664 25.8664 29.2150 29.2150 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 0.0000 0.0000 k = 0.0833-0.1473 0.3572 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.0833-0.1473 0.4593 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.0833-0.1473-0.6634 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.0833-0.0589-0.0000 ( 659 PWs) bands (ev): -64.1653 -64.1653 -30.9695 -30.9695 -30.6865 -30.6865 -30.6760 -30.6760 1.8542 1.8542 26.7283 26.7283 27.7231 27.7231 28.6242 28.6242 30.3503 30.3508 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 0.0000 0.0000 k = 0.0833-0.0589 0.1021 ( 659 PWs) bands (ev): -64.1622 -64.1622 -30.9770 -30.9770 -30.6934 -30.6934 -30.6847 -30.6847 2.0968 2.0968 26.3905 26.3905 26.3961 26.3961 27.2008 27.2008 29.3595 29.3596 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 0.0000 0.0000 k = 0.0833-0.0589 0.2041 ( 652 PWs) bands (ev): -64.1539 -64.1539 -30.9993 -30.9993 -30.7249 -30.7249 -30.6934 -30.6934 2.8165 2.8165 22.9220 22.9220 24.7546 24.7546 26.4678 26.4678 29.2983 29.2983 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 0.0000 0.0000 k = 0.0833-0.0589 0.3062 ( 664 PWs) bands (ev): -64.1427 -64.1427 -31.0344 -31.0344 -30.7664 -30.7664 -30.7019 -30.7019 3.9911 3.9911 19.2475 19.2475 23.3750 23.3750 25.8270 25.8270 28.7342 28.7342 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 0.0000 0.0000 k = 0.0833-0.0589 0.4082 ( 661 PWs) bands (ev): -64.1314 -64.1314 -31.0743 -31.0743 -30.8032 -30.8032 -30.7091 -30.7091 5.5869 5.5869 15.8729 15.8729 22.3543 22.3543 25.1555 25.1555 28.2013 28.2013 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 0.0000 0.0000 k = 0.0833-0.0589 0.5103 ( 664 PWs) bands (ev): -64.1231 -64.1231 -31.1064 -31.1064 -30.8275 -30.8275 -30.7137 -30.7137 7.5491 7.5491 12.8549 12.8549 21.7310 21.7310 24.6826 24.6826 27.8568 27.8568 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 0.0000 0.0000 k = 0.0833-0.0589-0.6124 ( 666 PWs) bands (ev): -64.1200 -64.1200 -31.1187 -31.1187 -30.8359 -30.8359 -30.7153 -30.7153 9.3141 9.3141 10.7406 10.7406 21.5213 21.5213 24.5150 24.5150 27.7399 27.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589 0.1021 ( 649 PWs) bands (ev): -64.1568 -64.1568 -30.9932 -30.9932 -30.7206 -30.7206 -30.6825 -30.6825 2.5780 2.5780 22.8412 22.8412 25.9131 25.9131 28.0317 28.0317 28.8086 28.8086 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 0.0000 0.0000 k = 0.1667 0.0589 0.2041 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8286 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 0.0000 0.0000 k = 0.1667 0.0589 0.3062 ( 662 PWs) bands (ev): -64.1396 -64.1396 -31.0471 -31.0471 -30.7777 -30.7777 -30.7028 -30.7028 4.4528 4.4528 18.8274 18.8274 20.7208 20.7208 26.3457 26.3457 29.0647 29.0647 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 0.0000 0.0000 k = 0.1667 0.0589 0.4082 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.1667 0.0589 0.5103 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.1667 0.0589 0.6124 ( 666 PWs) bands (ev): -64.1196 -64.1196 -31.1111 -31.1111 -30.8405 -30.8405 -30.7250 -30.7250 9.7022 9.7022 11.1231 11.1231 18.2397 18.2397 24.8050 24.8050 28.6162 28.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0589-0.0000 ( 657 PWs) bands (ev): -64.1595 -64.1595 -30.9853 -30.9853 -30.7095 -30.7095 -30.6812 -30.6812 2.3380 2.3380 24.4342 24.4342 25.3342 25.3342 28.1254 28.1254 29.4796 29.4797 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 0.0000 0.0000 k = 0.1667 0.1473 0.1531 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.1667 0.1473 0.2552 ( 659 PWs) bands (ev): -64.1418 -64.1418 -31.0424 -31.0424 -30.7716 -30.7716 -30.6976 -30.6976 4.2227 4.2227 19.1873 19.1873 21.0384 21.0384 25.1817 25.1817 31.5947 31.5947 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 0.0000 0.0000 k = 0.1667 0.1473 0.3572 ( 656 PWs) bands (ev): -64.1329 -64.1329 -31.0703 -31.0703 -30.7968 -30.7968 -30.7126 -30.7126 5.5866 5.5866 17.3595 17.3595 18.6647 18.6647 23.6626 23.6626 32.5700 32.5700 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 0.0000 0.0000 k = 0.1667 0.1473 0.4593 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.1667 0.1473 0.5613 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.1667 0.1473-0.0510 ( 652 PWs) bands (ev): -64.1539 -64.1539 -30.9993 -30.9993 -30.7249 -30.7249 -30.6934 -30.6934 2.8165 2.8165 22.9220 22.9220 24.7546 24.7546 26.4678 26.4678 29.2983 29.2983 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 0.0000 0.0000 k = 0.1667 0.2357 0.2041 ( 662 PWs) bands (ev): -64.1396 -64.1396 -31.0471 -31.0471 -30.7777 -30.7777 -30.7028 -30.7028 4.4528 4.4528 18.8274 18.8274 20.7208 20.7208 26.3457 26.3457 29.0647 29.0647 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 0.0000 0.0000 k = 0.1667 0.2357 0.3062 ( 656 PWs) bands (ev): -64.1329 -64.1329 -31.0703 -31.0703 -30.7968 -30.7968 -30.7126 -30.7126 5.5866 5.5866 17.3595 17.3595 18.6647 18.6647 23.6626 23.6626 32.5700 32.5700 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 0.0000 0.0000 k = 0.1667 0.2357 0.4082 ( 673 PWs) bands (ev): -64.1264 -64.1264 -31.0869 -31.0869 -30.8131 -30.8131 -30.7323 -30.7323 7.1236 7.1236 16.3127 16.3127 16.3242 16.3242 21.7448 21.7448 35.6734 35.6734 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 0.0000 0.0000 k = 0.1667 0.2357 0.5103 ( 673 PWs) bands (ev): -64.1216 -64.1216 -31.0938 -31.0938 -30.8257 -30.8257 -30.7507 -30.7507 9.0012 9.0012 13.8441 13.8441 15.6977 15.6977 20.6671 20.6671 36.4886 36.4886 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 0.0000 0.0000 k = 0.1667 0.2357 0.6124 ( 668 PWs) bands (ev): -64.1198 -64.1198 -31.0951 -31.0951 -30.8309 -30.8309 -30.7579 -30.7579 10.6797 10.6797 11.9454 11.9454 15.4914 15.4914 20.3241 20.3241 36.5259 36.5259 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 0.0000 0.0000 k = 0.1667 0.2357-0.1021 ( 660 PWs) bands (ev): -64.1444 -64.1444 -31.0260 -31.0260 -30.7562 -30.7562 -30.7069 -30.7069 3.7584 3.7584 20.7303 20.7303 22.4122 22.4122 25.8664 25.8664 29.2150 29.2150 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 0.0000 0.0000 k = 0.1667 0.2357-0.0000 ( 655 PWs) bands (ev): -64.1461 -64.1461 -31.0174 -31.0174 -30.7415 -30.7415 -30.7160 -30.7160 3.5245 3.5245 22.9559 22.9559 23.1961 23.1961 23.2080 23.2080 29.2990 29.2990 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 0.0000 0.0000 k = 0.1667 0.3241 0.2552 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.1667 0.3241 0.3572 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.1667 0.3241 0.4593 ( 673 PWs) bands (ev): -64.1216 -64.1216 -31.0938 -31.0938 -30.8257 -30.8257 -30.7507 -30.7507 9.0012 9.0012 13.8441 13.8441 15.6977 15.6977 20.6671 20.6671 36.4918 36.5303 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 0.0000 0.0000 k = 0.1667 0.3241 0.5613 ( 674 PWs) bands (ev): -64.1194 -64.1194 -31.0912 -31.0912 -30.8253 -30.8253 -30.7718 -30.7718 10.8987 10.8987 12.8663 12.8663 14.2114 14.2114 19.6753 19.6753 37.7418 37.7418 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 0.0000 0.0000 k = 0.1667 0.3241-0.1531 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.1667 0.3241-0.0510 ( 669 PWs) bands (ev): -64.1355 -64.1355 -31.0464 -31.0464 -30.7763 -30.7763 -30.7304 -30.7304 4.6810 4.6810 19.6188 19.6188 21.9157 21.9157 23.1229 23.1229 28.5183 28.5183 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 0.0000 0.0000 k = 0.1667 0.4125 0.3062 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.1667 0.4125 0.4082 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.1667 0.4125 0.5103 ( 668 PWs) bands (ev): -64.1198 -64.1198 -31.0951 -31.0951 -30.8309 -30.8309 -30.7579 -30.7579 10.6797 10.6797 11.9454 11.9454 15.4914 15.4914 20.3241 20.3241 36.5259 36.5259 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 0.0000 0.0000 k = 0.1667 0.4125 0.6124 ( 674 PWs) bands (ev): -64.1194 -64.1194 -31.0912 -31.0912 -30.8253 -30.8253 -30.7718 -30.7718 10.8987 10.8987 12.8663 12.8663 14.2114 14.2114 19.6753 19.6753 37.7418 37.7419 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 0.0000 0.0000 k = 0.1667 0.4125-0.2041 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.1667 0.4125-0.1021 ( 663 PWs) bands (ev): -64.1247 -64.1247 -31.0796 -31.0796 -30.8118 -30.8118 -30.7384 -30.7384 6.2532 6.2532 16.3740 16.3740 20.9768 20.9768 22.8577 22.8577 28.7301 28.7301 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 0.0000 0.0000 k = 0.1667 0.4125-0.0000 ( 659 PWs) bands (ev): -64.1251 -64.1251 -31.0729 -31.0729 -30.8053 -30.8053 -30.7474 -30.7474 6.0318 6.0318 17.7842 17.7842 19.9022 19.9022 22.9956 22.9956 27.5750 27.5750 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 0.0000 0.0000 k = 0.1667 0.5009 0.3572 ( 666 PWs) bands (ev): -64.1196 -64.1196 -31.1111 -31.1111 -30.8405 -30.8405 -30.7250 -30.7250 9.7022 9.7022 11.1231 11.1231 18.2397 18.2397 24.8050 24.8050 28.6162 28.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5009 0.4593 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.1667 0.5009 0.5613 ( 673 PWs) bands (ev): -64.1216 -64.1216 -31.0938 -31.0938 -30.8257 -30.8257 -30.7507 -30.7507 9.0012 9.0012 13.8441 13.8441 15.6977 15.6977 20.6671 20.6671 36.4901 36.5112 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 0.0000 0.0000 k = 0.1667 0.5009-0.2552 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.1667 0.5009-0.1531 ( 666 PWs) bands (ev): -64.1169 -64.1169 -31.1066 -31.1066 -30.8363 -30.8363 -30.7428 -30.7428 8.1840 8.1840 13.4329 13.4329 20.4072 20.4072 22.5232 22.5232 29.5718 29.5719 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 0.0000 0.0000 k = 0.1667 0.5009-0.0510 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.1667-0.4714-0.2041 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.1667-0.4714-0.1021 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.1667-0.4714 0.0000 ( 673 PWs) bands (ev): -64.1264 -64.1264 -31.0869 -31.0869 -30.8131 -30.8131 -30.7323 -30.7323 7.1236 7.1236 16.3127 16.3127 16.3242 16.3242 21.7448 21.7448 35.6734 35.6734 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 0.0000 0.0000 k = 0.1667-0.4714 0.3062 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.1667-0.4714-0.8165 ( 656 PWs) bands (ev): -64.1140 -64.1140 -31.1169 -31.1169 -30.8447 -30.8447 -30.7442 -30.7442 9.8950 9.8950 11.3856 11.3856 20.2165 20.2165 22.3825 22.3825 30.1656 30.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4714-0.7144 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.1667-0.4714-0.6124 ( 673 PWs) bands (ev): -64.1100 -64.1100 -31.1117 -31.1117 -30.8530 -30.8530 -30.7661 -30.7661 9.6177 9.6177 13.8708 13.8708 16.5734 16.5734 24.1379 24.1379 26.8109 26.8109 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 0.0000 0.0000 k = 0.1667-0.3830-0.1531 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.1667-0.3830-0.0510 ( 656 PWs) bands (ev): -64.1329 -64.1329 -31.0703 -31.0703 -30.7968 -30.7968 -30.7126 -30.7126 5.5866 5.5866 17.3595 17.3595 18.6647 18.6647 23.6626 23.6626 32.5700 32.5700 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 0.0000 0.0000 k = 0.1667-0.3830 0.2552 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.1667-0.3830 0.3572 ( 666 PWs) bands (ev): -64.1169 -64.1169 -31.1066 -31.1066 -30.8363 -30.8363 -30.7428 -30.7428 8.1840 8.1840 13.4329 13.4329 20.4072 20.4072 22.5232 22.5232 29.5718 29.5718 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 0.0000 0.0000 k = 0.1667-0.3830-0.7655 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.1667-0.3830-0.6634 ( 673 PWs) bands (ev): -64.1077 -64.1077 -31.1163 -31.1163 -30.8610 -30.8610 -30.7689 -30.7689 11.2659 11.2659 12.3532 12.3532 15.8962 15.8962 24.6402 24.6402 26.5298 26.5298 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 0.0000 0.0000 k = 0.1667-0.2946-0.1021 ( 662 PWs) bands (ev): -64.1396 -64.1396 -31.0471 -31.0471 -30.7777 -30.7777 -30.7028 -30.7028 4.4528 4.4528 18.8274 18.8274 20.7208 20.7208 26.3457 26.3457 29.0647 29.0647 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 0.0000 0.0000 k = 0.1667-0.2946 0.0000 ( 659 PWs) bands (ev): -64.1418 -64.1418 -31.0424 -31.0424 -30.7716 -30.7716 -30.6976 -30.6976 4.2227 4.2227 19.1873 19.1873 21.0384 21.0384 25.1817 25.1817 31.5947 31.5947 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 0.0000 0.0000 k = 0.1667-0.2946 0.2041 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.1667-0.2946 0.3062 ( 663 PWs) bands (ev): -64.1247 -64.1247 -31.0796 -31.0796 -30.8118 -30.8118 -30.7384 -30.7384 6.2532 6.2532 16.3740 16.3740 20.9768 20.9768 22.8577 22.8577 28.7301 28.7301 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 0.0000 0.0000 k = 0.1667-0.2946 0.4082 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.1667-0.2946-0.7144 ( 673 PWs) bands (ev): -64.1100 -64.1100 -31.1117 -31.1117 -30.8530 -30.8530 -30.7661 -30.7661 9.6177 9.6177 13.8708 13.8708 16.5734 16.5734 24.1379 24.1379 26.8109 26.8109 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 0.0000 0.0000 k = 0.1667-0.2946-0.6124 ( 673 PWs) bands (ev): -64.1077 -64.1077 -31.1163 -31.1163 -30.8610 -30.8610 -30.7689 -30.7689 11.2659 11.2659 12.3532 12.3532 15.8962 15.8962 24.6402 24.6402 26.5298 26.5298 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 0.0000 0.0000 k = 0.1667-0.2062-0.0510 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.1667-0.2062 0.1531 ( 660 PWs) bands (ev): -64.1444 -64.1444 -31.0260 -31.0260 -30.7562 -30.7562 -30.7069 -30.7069 3.7584 3.7584 20.7303 20.7303 22.4122 22.4122 25.8664 25.8664 29.2150 29.2150 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 0.0000 0.0000 k = 0.1667-0.2062 0.2552 ( 669 PWs) bands (ev): -64.1355 -64.1355 -31.0464 -31.0464 -30.7763 -30.7763 -30.7304 -30.7304 4.6810 4.6810 19.6188 19.6188 21.9157 21.9157 23.1229 23.1229 28.5182 28.5183 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 0.0000 0.0000 k = 0.1667-0.2062 0.3572 ( 659 PWs) bands (ev): -64.1251 -64.1251 -31.0729 -31.0729 -30.8053 -30.8053 -30.7474 -30.7474 6.0318 6.0318 17.7842 17.7842 19.9022 19.9022 22.9956 22.9956 27.5750 27.5750 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 0.0000 0.0000 k = 0.1667-0.2062 0.4593 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.1667-0.2062-0.6634 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.1667-0.1179 0.0000 ( 649 PWs) bands (ev): -64.1568 -64.1568 -30.9932 -30.9932 -30.7206 -30.7206 -30.6825 -30.6825 2.5780 2.5780 22.8412 22.8412 25.9131 25.9131 28.0317 28.0317 28.8086 28.8087 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 0.0000 0.0000 k = 0.1667-0.1179 0.1021 ( 652 PWs) bands (ev): -64.1539 -64.1539 -30.9993 -30.9993 -30.7249 -30.7249 -30.6934 -30.6934 2.8165 2.8165 22.9220 22.9220 24.7546 24.7546 26.4678 26.4678 29.2983 29.2983 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 0.0000 0.0000 k = 0.1667-0.1179 0.2041 ( 655 PWs) bands (ev): -64.1461 -64.1461 -31.0174 -31.0174 -30.7415 -30.7415 -30.7160 -30.7160 3.5245 3.5245 22.9559 22.9559 23.1961 23.1961 23.2080 23.2080 29.2990 29.2990 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 0.0000 0.0000 k = 0.1667-0.1179 0.3062 ( 669 PWs) bands (ev): -64.1355 -64.1355 -31.0464 -31.0464 -30.7763 -30.7763 -30.7304 -30.7304 4.6810 4.6810 19.6188 19.6188 21.9157 21.9157 23.1229 23.1229 28.5183 28.5183 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 0.0000 0.0000 k = 0.1667-0.1179 0.4082 ( 663 PWs) bands (ev): -64.1247 -64.1247 -31.0796 -31.0796 -30.8118 -30.8118 -30.7384 -30.7384 6.2532 6.2532 16.3740 16.3740 20.9768 20.9768 22.8577 22.8577 28.7301 28.7301 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 0.0000 0.0000 k = 0.1667-0.1179 0.5103 ( 666 PWs) bands (ev): -64.1169 -64.1169 -31.1066 -31.1066 -30.8363 -30.8363 -30.7428 -30.7428 8.1840 8.1840 13.4329 13.4329 20.4072 20.4072 22.5232 22.5232 29.5718 29.5719 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 0.0000 0.0000 k = 0.1667-0.1179-0.6124 ( 656 PWs) bands (ev): -64.1140 -64.1140 -31.1169 -31.1169 -30.8447 -30.8447 -30.7442 -30.7442 9.8950 9.8950 11.3856 11.3856 20.2165 20.2165 22.3825 22.3825 30.1656 30.2969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0295 0.0510 ( 657 PWs) bands (ev): -64.1595 -64.1595 -30.9853 -30.9853 -30.7095 -30.7095 -30.6812 -30.6812 2.3380 2.3380 24.4342 24.4342 25.3342 25.3342 28.1254 28.1254 29.4796 29.4797 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 0.0000 0.0000 k = 0.1667-0.0295 0.1531 ( 652 PWs) bands (ev): -64.1539 -64.1539 -30.9993 -30.9993 -30.7249 -30.7249 -30.6934 -30.6934 2.8165 2.8165 22.9220 22.9220 24.7546 24.7546 26.4678 26.4678 29.2983 29.2983 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 0.0000 0.0000 k = 0.1667-0.0295 0.2552 ( 660 PWs) bands (ev): -64.1444 -64.1444 -31.0260 -31.0260 -30.7562 -30.7562 -30.7069 -30.7069 3.7584 3.7584 20.7303 20.7303 22.4122 22.4122 25.8664 25.8664 29.2150 29.2150 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 0.0000 0.0000 k = 0.1667-0.0295 0.3572 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.1667-0.0295 0.4593 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.1667-0.0295 0.5613 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.2500 0.0884 0.1531 ( 656 PWs) bands (ev): -64.1453 -64.1453 -31.0305 -31.0305 -30.7627 -30.7627 -30.6907 -30.6907 3.7588 3.7588 19.1059 19.1059 24.3664 24.3664 27.4161 27.4161 27.5915 27.5915 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 0.0000 0.0000 k = 0.2500 0.0884 0.2552 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.2500 0.0884 0.3572 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.2500 0.0884 0.4593 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.0965 -31.0965 -30.8317 -30.8317 -30.7286 -30.7286 7.7643 7.7643 14.4918 14.4918 16.8712 16.8712 24.7501 24.7501 29.8345 29.8345 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 0.0000 0.0000 k = 0.2500 0.0884 0.5613 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2535 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 0.0000 0.0000 k = 0.2500 0.0884-0.0510 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8286 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 0.0000 0.0000 k = 0.2500 0.1768 0.2041 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.2500 0.1768 0.3062 ( 661 PWs) bands (ev): -64.1316 -64.1316 -31.0767 -31.0767 -30.8031 -30.8031 -30.7091 -30.7091 5.8100 5.8100 15.9528 15.9528 19.9744 19.9744 24.2725 24.2725 30.8592 30.8593 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 0.0000 0.0000 k = 0.2500 0.1768 0.4082 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.2500 0.1768 0.5103 ( 669 PWs) bands (ev): -64.1206 -64.1206 -31.0969 -31.0969 -30.8345 -30.8345 -30.7436 -30.7436 9.1991 9.1991 13.4732 13.4732 15.5213 15.5213 21.8177 21.8177 33.8206 33.8206 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 0.0000 0.0000 k = 0.2500 0.1768 0.6124 ( 668 PWs) bands (ev): -64.1189 -64.1189 -31.0975 -31.0975 -30.8407 -30.8407 -30.7500 -30.7500 10.8770 10.8770 11.9178 11.9178 14.9143 14.9143 21.5366 21.5366 34.2728 34.2729 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 0.0000 0.0000 k = 0.2500 0.1768-0.1021 ( 664 PWs) bands (ev): -64.1427 -64.1427 -31.0344 -31.0344 -30.7664 -30.7664 -30.7019 -30.7019 3.9911 3.9911 19.2475 19.2475 23.3750 23.3750 25.8270 25.8270 28.7342 28.7342 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 0.0000 0.0000 k = 0.2500 0.1768-0.0000 ( 660 PWs) bands (ev): -64.1444 -64.1444 -31.0260 -31.0260 -30.7562 -30.7562 -30.7069 -30.7069 3.7584 3.7584 20.7303 20.7303 22.4122 22.4122 25.8664 25.8664 29.2150 29.2150 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 0.0000 0.0000 k = 0.2500 0.2652 0.2552 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.2500 0.2652 0.3572 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.2500 0.2652 0.4593 ( 673 PWs) bands (ev): -64.1216 -64.1216 -31.0938 -31.0938 -30.8257 -30.8257 -30.7507 -30.7507 9.0012 9.0012 13.8441 13.8441 15.6977 15.6977 20.6671 20.6671 36.4886 36.4886 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 0.0000 0.0000 k = 0.2500 0.2652 0.5613 ( 674 PWs) bands (ev): -64.1194 -64.1194 -31.0912 -31.0912 -30.8253 -30.8253 -30.7718 -30.7718 10.8987 10.8987 12.8663 12.8663 14.2114 14.2114 19.6753 19.6753 37.7418 37.7419 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 0.0000 0.0000 k = 0.2500 0.2652-0.1531 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.2500 0.2652-0.0510 ( 669 PWs) bands (ev): -64.1355 -64.1355 -31.0464 -31.0464 -30.7763 -30.7763 -30.7304 -30.7304 4.6810 4.6810 19.6188 19.6188 21.9157 21.9157 23.1229 23.1229 28.5183 28.5183 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 0.0000 0.0000 k = 0.2500 0.3536 0.3062 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.0965 -31.0965 -30.8317 -30.8317 -30.7286 -30.7286 7.7643 7.7643 14.4918 14.4918 16.8712 16.8712 24.7501 24.7501 29.8345 29.8345 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 0.0000 0.0000 k = 0.2500 0.3536 0.4082 ( 669 PWs) bands (ev): -64.1206 -64.1206 -31.0969 -31.0969 -30.8345 -30.8345 -30.7436 -30.7436 9.1991 9.1991 13.4732 13.4732 15.5213 15.5213 21.8177 21.8177 33.8206 33.8207 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 0.0000 0.0000 k = 0.2500 0.3536 0.5103 ( 674 PWs) bands (ev): -64.1194 -64.1194 -31.0912 -31.0912 -30.8253 -30.8253 -30.7718 -30.7718 10.8987 10.8987 12.8663 12.8663 14.2114 14.2114 19.6753 19.6753 37.7418 37.7419 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 0.0000 0.0000 k = 0.2500 0.3536 0.6124 ( 664 PWs) bands (ev): -64.1190 -64.1190 -31.0876 -31.0876 -30.8026 -30.8026 -30.8026 -30.8026 12.6487 12.6487 12.6731 12.6731 12.6731 12.6731 18.8654 18.8654 39.6720 39.6720 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 0.0000 0.0000 k = 0.2500 0.3536-0.2041 ( 663 PWs) bands (ev): -64.1239 -64.1239 -31.0867 -31.0867 -30.8209 -30.8209 -30.7312 -30.7312 6.6918 6.6918 15.9294 15.9294 18.3845 18.3845 26.1933 26.1933 28.0695 28.0695 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 0.0000 0.0000 k = 0.2500 0.3536-0.1021 ( 659 PWs) bands (ev): -64.1251 -64.1251 -31.0729 -31.0729 -30.8053 -30.8053 -30.7474 -30.7474 6.0318 6.0318 17.7842 17.7842 19.9022 19.9022 22.9956 22.9956 27.5750 27.5750 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 0.0000 0.0000 k = 0.2500 0.3536-0.0000 ( 671 PWs) bands (ev): -64.1256 -64.1256 -31.0664 -31.0664 -30.7939 -30.7939 -30.7608 -30.7608 5.8090 5.8090 19.6355 19.6355 20.6842 20.6842 20.7019 20.7019 26.5169 26.5169 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 0.0000 0.0000 k = 0.2500 0.4419 0.3572 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2534 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 0.0000 0.0000 k = 0.2500 0.4419 0.4593 ( 668 PWs) bands (ev): -64.1189 -64.1189 -31.0975 -31.0975 -30.8407 -30.8407 -30.7500 -30.7500 10.8770 10.8770 11.9178 11.9178 14.9143 14.9143 21.5366 21.5366 34.2728 34.2729 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 0.0000 0.0000 k = 0.2500 0.4419 0.5613 ( 674 PWs) bands (ev): -64.1194 -64.1194 -31.0912 -31.0912 -30.8253 -30.8253 -30.7718 -30.7718 10.8987 10.8987 12.8663 12.8663 14.2114 14.2114 19.6753 19.6753 37.7418 37.7419 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 0.0000 0.0000 k = 0.2500 0.4419-0.2552 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.2500 0.4419-0.1531 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.2500 0.4419-0.0510 ( 671 PWs) bands (ev): -64.1157 -64.1157 -31.0907 -31.0907 -30.8216 -30.8216 -30.7761 -30.7761 7.3430 7.3430 17.0768 17.0768 19.8026 19.8026 20.6373 20.6373 25.6480 25.6480 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 0.0000 0.0000 k = 0.2500 0.5303 0.4082 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2534 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 0.0000 0.0000 k = 0.2500 0.5303 0.5103 ( 669 PWs) bands (ev): -64.1206 -64.1206 -31.0969 -31.0969 -30.8345 -30.8345 -30.7436 -30.7436 9.1991 9.1991 13.4732 13.4732 15.5213 15.5213 21.8177 21.8177 33.8206 33.8206 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 0.0000 0.0000 k = 0.2500 0.5303 0.6124 ( 673 PWs) bands (ev): -64.1216 -64.1216 -31.0938 -31.0938 -30.8257 -30.8257 -30.7507 -30.7507 9.0012 9.0012 13.8441 13.8441 15.6977 15.6977 20.6671 20.6671 36.4886 36.4886 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 0.0000 0.0000 k = 0.2500 0.5303 0.9186 ( 664 PWs) bands (ev): -64.1145 -64.1145 -31.1120 -31.1120 -30.8523 -30.8523 -30.7418 -30.7418 10.2864 10.2864 11.6737 11.6737 16.8437 16.8437 26.5174 26.5174 27.4744 27.4744 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 0.0000 0.0000 k = 0.2500 0.5303-0.2041 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.2500 0.5303-0.1021 ( 670 PWs) bands (ev): -64.1085 -64.1085 -31.1111 -31.1111 -30.8447 -30.8447 -30.7813 -30.7813 9.2245 9.2245 14.3274 14.3274 19.2643 19.2643 20.6063 20.6063 25.8172 25.8172 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 0.0000 0.0000 k = 0.2500 0.5303-0.0000 ( 671 PWs) bands (ev): -64.1076 -64.1076 -31.1088 -31.1088 -30.8418 -30.8418 -30.7915 -30.7915 9.0286 9.0286 15.6627 15.6627 18.0795 18.0795 20.9947 20.9947 24.6165 24.6165 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 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.0965 -31.0965 -30.8317 -30.8317 -30.7286 -30.7286 7.7643 7.7643 14.4918 14.4918 16.8712 16.8712 24.7501 24.7501 29.8345 29.8345 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 0.0000 0.0000 k = 0.2500-0.4419-0.0510 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k = 0.2500-0.4419 0.2552 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.2500-0.4419 0.3572 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 662 PWs) bands (ev): -64.1058 -64.1058 -31.1191 -31.1191 -30.8531 -30.8531 -30.7826 -30.7826 10.8682 10.8682 12.3829 12.3829 19.0850 19.0850 20.5397 20.5397 26.1185 26.1185 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 0.0000 0.0000 k = 0.2500-0.4419-0.6634 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.2500-0.3536-0.1021 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.2500-0.3536 0.0000 ( 661 PWs) bands (ev): -64.1316 -64.1316 -31.0767 -31.0767 -30.8031 -30.8031 -30.7091 -30.7091 5.8100 5.8100 15.9528 15.9528 19.9744 19.9744 24.2725 24.2725 30.8592 30.8593 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 0.0000 0.0000 k = 0.2500-0.3536 0.2041 ( 663 PWs) bands (ev): -64.1239 -64.1239 -31.0867 -31.0867 -30.8209 -30.8209 -30.7312 -30.7312 6.6918 6.6918 15.9294 15.9294 18.3845 18.3845 26.1933 26.1933 28.0695 28.0695 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 0.0000 0.0000 k = 0.2500-0.3536 0.3062 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.2500-0.3536 0.4082 ( 670 PWs) bands (ev): -64.1085 -64.1085 -31.1111 -31.1111 -30.8447 -30.8447 -30.7813 -30.7813 9.2245 9.2245 14.3274 14.3274 19.2643 19.2643 20.6063 20.6063 25.8172 25.8172 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 0.0000 0.0000 k = 0.2500-0.3536-0.7144 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.2500-0.3536-0.6124 ( 667 PWs) bands (ev): -64.1008 -64.1008 -31.1232 -31.1232 -30.8621 -30.8621 -30.8004 -30.8004 12.6355 12.6355 12.6506 12.6506 15.9951 15.9951 22.9140 22.9140 22.9252 22.9252 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 0.0000 0.0000 k = 0.2500-0.2652-0.0510 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.2500-0.2652 0.1531 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.2500-0.2652 0.2552 ( 659 PWs) bands (ev): -64.1251 -64.1251 -31.0729 -31.0729 -30.8053 -30.8053 -30.7474 -30.7474 6.0318 6.0318 17.7842 17.7842 19.9022 19.9022 22.9956 22.9956 27.5750 27.5750 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 0.0000 0.0000 k = 0.2500-0.2652 0.3572 ( 671 PWs) bands (ev): -64.1157 -64.1157 -31.0907 -31.0907 -30.8216 -30.8216 -30.7761 -30.7761 7.3430 7.3430 17.0768 17.0768 19.8026 19.8026 20.6373 20.6373 25.6480 25.6480 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 0.0000 0.0000 k = 0.2500-0.2652 0.4593 ( 671 PWs) bands (ev): -64.1076 -64.1076 -31.1088 -31.1088 -30.8418 -30.8418 -30.7915 -30.7915 9.0286 9.0286 15.6627 15.6627 18.0795 18.0795 20.9947 20.9947 24.6165 24.6165 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 0.0000 0.0000 k = 0.2500-0.2652-0.6634 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.2500-0.1768 0.0000 ( 656 PWs) bands (ev): -64.1453 -64.1453 -31.0305 -31.0305 -30.7627 -30.7627 -30.6907 -30.6907 3.7588 3.7588 19.1059 19.1059 24.3664 24.3664 27.4161 27.4161 27.5915 27.5915 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 0.0000 0.0000 k = 0.2500-0.1768 0.1021 ( 664 PWs) bands (ev): -64.1427 -64.1427 -31.0344 -31.0344 -30.7664 -30.7664 -30.7019 -30.7019 3.9911 3.9911 19.2475 19.2475 23.3750 23.3750 25.8270 25.8270 28.7342 28.7342 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 0.0000 0.0000 k = 0.2500-0.1768 0.2041 ( 669 PWs) bands (ev): -64.1355 -64.1355 -31.0464 -31.0464 -30.7763 -30.7763 -30.7304 -30.7304 4.6810 4.6810 19.6188 19.6188 21.9157 21.9157 23.1229 23.1229 28.5183 28.5183 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 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 671 PWs) bands (ev): -64.1256 -64.1256 -31.0664 -31.0664 -30.7939 -30.7939 -30.7608 -30.7608 5.8090 5.8090 19.6355 19.6355 20.6842 20.6842 20.7019 20.7019 26.5169 26.5169 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 0.0000 0.0000 k = 0.2500-0.1768 0.4082 ( 671 PWs) bands (ev): -64.1157 -64.1157 -31.0907 -31.0907 -30.8216 -30.8216 -30.7761 -30.7761 7.3430 7.3430 17.0768 17.0768 19.8026 19.8026 20.6373 20.6373 25.6480 25.6480 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 0.0000 0.0000 k = 0.2500-0.1768 0.5103 ( 670 PWs) bands (ev): -64.1085 -64.1085 -31.1111 -31.1111 -30.8447 -30.8447 -30.7813 -30.7813 9.2245 9.2245 14.3274 14.3274 19.2643 19.2643 20.6063 20.6063 25.8172 25.8172 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 0.0000 0.0000 k = 0.2500-0.1768-0.6124 ( 662 PWs) bands (ev): -64.1058 -64.1058 -31.1191 -31.1191 -30.8531 -30.8531 -30.7826 -30.7826 10.8682 10.8682 12.3829 12.3829 19.0850 19.0850 20.5397 20.5397 26.1185 26.1185 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 0.0000 0.0000 k = 0.2500-0.0884 0.0510 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8287 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 0.0000 0.0000 k = 0.2500-0.0884 0.1531 ( 660 PWs) bands (ev): -64.1444 -64.1444 -31.0260 -31.0260 -30.7562 -30.7562 -30.7069 -30.7069 3.7584 3.7584 20.7303 20.7303 22.4122 22.4122 25.8664 25.8664 29.2150 29.2150 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 0.0000 0.0000 k = 0.2500-0.0884 0.2552 ( 669 PWs) bands (ev): -64.1355 -64.1355 -31.0464 -31.0464 -30.7763 -30.7763 -30.7304 -30.7304 4.6810 4.6810 19.6188 19.6188 21.9157 21.9157 23.1229 23.1229 28.5183 28.5183 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 0.0000 0.0000 k = 0.2500-0.0884 0.3572 ( 659 PWs) bands (ev): -64.1251 -64.1251 -31.0729 -31.0729 -30.8053 -30.8053 -30.7474 -30.7474 6.0318 6.0318 17.7842 17.7842 19.9022 19.9022 22.9956 22.9956 27.5750 27.5750 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 0.0000 0.0000 k = 0.2500-0.0884 0.4593 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.2500-0.0884 0.5613 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.2500-0.0000 0.1021 ( 658 PWs) bands (ev): -64.1495 -64.1495 -31.0156 -31.0156 -30.7463 -30.7463 -30.6902 -30.6902 3.2901 3.2901 20.9369 20.9369 23.4730 23.4730 27.3257 27.3257 28.8286 28.8286 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 0.0000 0.0000 k = 0.2500-0.0000 0.2041 ( 664 PWs) bands (ev): -64.1427 -64.1427 -31.0344 -31.0344 -30.7664 -30.7664 -30.7019 -30.7019 3.9911 3.9911 19.2475 19.2475 23.3750 23.3750 25.8270 25.8270 28.7342 28.7342 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 0.0000 0.0000 k = 0.2500-0.0000 0.3062 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.2500-0.0000 0.4082 ( 663 PWs) bands (ev): -64.1239 -64.1239 -31.0867 -31.0867 -30.8209 -30.8209 -30.7312 -30.7312 6.6918 6.6918 15.9294 15.9294 18.3845 18.3845 26.1933 26.1933 28.0695 28.0695 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 0.0000 0.0000 k = 0.2500-0.0000 0.5103 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.2500-0.0000 0.6124 ( 664 PWs) bands (ev): -64.1145 -64.1145 -31.1120 -31.1120 -30.8523 -30.8523 -30.7418 -30.7418 10.2864 10.2864 11.6737 11.6737 16.8437 16.8437 26.5174 26.5174 27.4744 27.4744 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 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 655 PWs) bands (ev): -64.1520 -64.1520 -31.0089 -31.0089 -30.7384 -30.7384 -30.6862 -30.6862 3.0540 3.0540 22.5257 22.5257 22.5312 22.5312 26.4257 26.4257 31.7126 31.7126 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 0.0000 0.0000 k = 0.3333 0.1179 0.2041 ( 662 PWs) bands (ev): -64.1338 -64.1338 -31.0729 -31.0729 -30.7996 -30.7996 -30.6981 -30.6981 5.3627 5.3627 15.6968 15.6968 23.2304 23.2304 26.7321 26.7321 26.9325 26.9325 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 0.0000 0.0000 k = 0.3333 0.1179 0.3062 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.3333 0.1179 0.4082 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.3333 0.1179 0.5103 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2535 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 0.0000 0.0000 k = 0.3333 0.1179 0.6124 ( 664 PWs) bands (ev): -64.1165 -64.1165 -31.1036 -31.1036 -30.8543 -30.8543 -30.7416 -30.7416 11.4619 11.4619 11.4800 11.4800 14.5645 14.5645 24.1353 24.1353 31.8120 31.8148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2197 0.2197 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1179-0.1021 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.3333 0.1179-0.0000 ( 662 PWs) bands (ev): -64.1396 -64.1396 -31.0471 -31.0471 -30.7777 -30.7777 -30.7028 -30.7028 4.4528 4.4528 18.8274 18.8274 20.7208 20.7208 26.3457 26.3457 29.0647 29.0647 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 0.0000 0.0000 k = 0.3333 0.2062 0.2552 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.3333 0.2062 0.3572 ( 660 PWs) bands (ev): -64.1241 -64.1241 -31.1020 -31.1020 -30.8263 -30.8263 -30.7168 -30.7168 7.7596 7.7596 13.0045 13.0045 19.3371 19.3371 23.7060 23.7060 30.3550 30.3550 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 0.0000 0.0000 k = 0.3333 0.2062 0.4593 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.3333 0.2062 0.5613 ( 668 PWs) bands (ev): -64.1189 -64.1189 -31.0975 -31.0975 -30.8407 -30.8407 -30.7500 -30.7500 10.8770 10.8770 11.9178 11.9178 14.9143 14.9143 21.5366 21.5366 34.2729 34.2729 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 0.0000 0.0000 k = 0.3333 0.2062-0.1531 ( 661 PWs) bands (ev): -64.1314 -64.1314 -31.0743 -31.0743 -30.8032 -30.8032 -30.7091 -30.7091 5.5869 5.5869 15.8729 15.8729 22.3543 22.3543 25.1555 25.1555 28.2013 28.2013 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 0.0000 0.0000 k = 0.3333 0.2062-0.0510 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.3333 0.2946 0.3062 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.3333 0.2946 0.4082 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.3333 0.2946 0.5103 ( 668 PWs) bands (ev): -64.1198 -64.1198 -31.0951 -31.0951 -30.8309 -30.8309 -30.7579 -30.7579 10.6797 10.6797 11.9454 11.9454 15.4914 15.4914 20.3241 20.3241 36.5259 36.5259 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 0.0000 0.0000 k = 0.3333 0.2946 0.6124 ( 674 PWs) bands (ev): -64.1194 -64.1194 -31.0912 -31.0912 -30.8253 -30.8253 -30.7718 -30.7718 10.8987 10.8987 12.8663 12.8663 14.2114 14.2114 19.6753 19.6753 37.7418 37.7418 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 0.0000 0.0000 k = 0.3333 0.2946-0.2041 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.3333 0.2946-0.1021 ( 663 PWs) bands (ev): -64.1247 -64.1247 -31.0796 -31.0796 -30.8118 -30.8118 -30.7384 -30.7384 6.2532 6.2532 16.3740 16.3740 20.9768 20.9768 22.8577 22.8577 28.7301 28.7301 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 0.0000 0.0000 k = 0.3333 0.2946-0.0000 ( 659 PWs) bands (ev): -64.1251 -64.1251 -31.0729 -31.0729 -30.8053 -30.8053 -30.7474 -30.7474 6.0318 6.0318 17.7842 17.7842 19.9022 19.9022 22.9956 22.9956 27.5750 27.5750 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 0.0000 0.0000 k = 0.3333 0.3830 0.3572 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2535 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 0.0000 0.0000 k = 0.3333 0.3830 0.4593 ( 668 PWs) bands (ev): -64.1189 -64.1189 -31.0975 -31.0975 -30.8407 -30.8407 -30.7500 -30.7500 10.8770 10.8770 11.9178 11.9178 14.9143 14.9143 21.5366 21.5366 34.2728 34.2729 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 0.0000 0.0000 k = 0.3333 0.3830 0.5613 ( 674 PWs) bands (ev): -64.1194 -64.1194 -31.0912 -31.0912 -30.8253 -30.8253 -30.7718 -30.7718 10.8987 10.8987 12.8663 12.8663 14.2114 14.2114 19.6753 19.6753 37.7418 37.7418 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 0.0000 0.0000 k = 0.3333 0.3830-0.2552 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.3333 0.3830-0.1531 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.3333 0.3830-0.0510 ( 671 PWs) bands (ev): -64.1157 -64.1157 -31.0907 -31.0907 -30.8216 -30.8216 -30.7761 -30.7761 7.3430 7.3430 17.0768 17.0768 19.8026 19.8026 20.6373 20.6373 25.6480 25.6480 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 0.0000 0.0000 k = 0.3333 0.4714 0.4082 ( 664 PWs) bands (ev): -64.1165 -64.1165 -31.1036 -31.1036 -30.8543 -30.8543 -30.7416 -30.7416 11.4619 11.4619 11.4800 11.4800 14.5645 14.5645 24.1353 24.1353 31.8121 31.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2197 0.2197 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4714 0.5103 ( 668 PWs) bands (ev): -64.1189 -64.1189 -31.0975 -31.0975 -30.8407 -30.8407 -30.7500 -30.7500 10.8770 10.8770 11.9178 11.9178 14.9143 14.9143 21.5366 21.5366 34.2728 34.2729 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 0.0000 0.0000 k = 0.3333 0.4714 0.6124 ( 668 PWs) bands (ev): -64.1198 -64.1198 -31.0951 -31.0951 -30.8309 -30.8309 -30.7579 -30.7579 10.6797 10.6797 11.9454 11.9454 15.4914 15.4914 20.3241 20.3241 36.5259 36.5259 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 0.0000 0.0000 k = 0.3333 0.4714 0.9186 ( 669 PWs) bands (ev): -64.1132 -64.1132 -31.1100 -31.1100 -30.8585 -30.8585 -30.7468 -30.7468 10.5171 10.5171 12.4671 12.4671 15.2664 15.2664 27.3033 27.3034 27.7689 27.7689 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 0.0000 0.0000 k = 0.3333 0.4714-0.2041 ( 673 PWs) bands (ev): -64.1100 -64.1100 -31.1117 -31.1117 -30.8530 -30.8530 -30.7661 -30.7661 9.6177 9.6177 13.8708 13.8708 16.5734 16.5734 24.1379 24.1379 26.8109 26.8109 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 0.0000 0.0000 k = 0.3333 0.4714-0.1021 ( 671 PWs) bands (ev): -64.1076 -64.1076 -31.1088 -31.1088 -30.8418 -30.8418 -30.7915 -30.7915 9.0286 9.0286 15.6627 15.6627 18.0795 18.0795 20.9947 20.9947 24.6165 24.6165 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 0.0000 0.0000 k = 0.3333 0.4714-0.0000 ( 671 PWs) bands (ev): -64.1067 -64.1067 -31.1065 -31.1065 -30.8324 -30.8324 -30.8072 -30.8072 8.8261 8.8261 17.2594 17.2594 18.9342 18.9342 18.9570 18.9570 23.5232 23.5232 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 0.0000 0.0000 k = 0.3333 0.5598 0.4593 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2535 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 0.0000 0.0000 k = 0.3333 0.5598 0.5613 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.3333 0.5598 0.8675 ( 669 PWs) bands (ev): -64.1132 -64.1132 -31.1100 -31.1100 -30.8585 -30.8585 -30.7468 -30.7468 10.5171 10.5171 12.4671 12.4671 15.2664 15.2664 27.3033 27.3034 27.7689 27.7690 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 0.0000 0.0000 k = 0.3333 0.5598 0.9696 ( 673 PWs) bands (ev): -64.1077 -64.1077 -31.1163 -31.1163 -30.8610 -30.8610 -30.7689 -30.7689 11.2659 11.2659 12.3532 12.3532 15.8962 15.8962 24.6402 24.6402 26.5298 26.5298 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 0.0000 0.0000 k = 0.3333 0.5598-0.1531 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.3333 0.5598-0.0510 ( 664 PWs) bands (ev): -64.1001 -64.1001 -31.1208 -31.1208 -30.8489 -30.8489 -30.8182 -30.8182 10.6433 10.6433 15.3666 15.3666 18.4286 18.4286 18.9911 18.9911 22.6251 22.6251 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 0.0000 0.0000 k = 0.3333-0.4125-0.1021 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k = 0.3333-0.4125 0.0000 ( 660 PWs) bands (ev): -64.1241 -64.1241 -31.1020 -31.1020 -30.8263 -30.8263 -30.7168 -30.7168 7.7596 7.7596 13.0045 13.0045 19.3371 19.3371 23.7060 23.7060 30.3550 30.3550 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 0.0000 0.0000 k = 0.3333-0.4125 0.2041 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.3333-0.4125 0.3062 ( 673 PWs) bands (ev): -64.1100 -64.1100 -31.1117 -31.1117 -30.8530 -30.8530 -30.7661 -30.7661 9.6177 9.6177 13.8708 13.8708 16.5734 16.5734 24.1379 24.1379 26.8109 26.8109 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 0.0000 0.0000 k = 0.3333-0.4125 0.4082 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.3333-0.4125-0.7144 ( 672 PWs) bands (ev): -64.0977 -64.0977 -31.1267 -31.1267 -30.8568 -30.8568 -30.8198 -30.8198 12.2351 12.2351 13.5954 13.5954 18.2558 18.2558 19.0926 19.0926 22.5166 22.5166 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 0.0000 0.0000 k = 0.3333-0.4125-0.6124 ( 666 PWs) bands (ev): -64.0958 -64.0958 -31.1290 -31.1290 -30.8574 -30.8574 -30.8279 -30.8279 12.4868 12.4868 14.3840 14.3840 17.0668 17.0668 19.8256 19.8256 21.3265 21.3265 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 0.0000 0.0000 k = 0.3333-0.3241-0.0510 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.3333-0.3241 0.1531 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.3333-0.3241 0.2552 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.3333-0.3241 0.3572 ( 671 PWs) bands (ev): -64.1076 -64.1076 -31.1088 -31.1088 -30.8418 -30.8418 -30.7915 -30.7915 9.0286 9.0286 15.6627 15.6627 18.0795 18.0795 20.9947 20.9947 24.6165 24.6165 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 0.0000 0.0000 k = 0.3333-0.3241 0.4593 ( 664 PWs) bands (ev): -64.1001 -64.1001 -31.1208 -31.1208 -30.8489 -30.8489 -30.8182 -30.8182 10.6433 10.6433 15.3666 15.3666 18.4286 18.4286 18.9911 18.9911 22.6251 22.6251 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 0.0000 0.0000 k = 0.3333-0.3241-0.6634 ( 666 PWs) bands (ev): -64.0958 -64.0958 -31.1290 -31.1290 -30.8574 -30.8574 -30.8279 -30.8279 12.4868 12.4868 14.3840 14.3840 17.0668 17.0668 19.8256 19.8256 21.3265 21.3265 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 0.0000 0.0000 k = 0.3333-0.2357-0.0000 ( 662 PWs) bands (ev): -64.1338 -64.1338 -31.0729 -31.0729 -30.7996 -30.7996 -30.6981 -30.6981 5.3627 5.3627 15.6968 15.6968 23.2304 23.2304 26.7321 26.7321 26.9325 26.9325 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 0.0000 0.0000 k = 0.3333-0.2357 0.1021 ( 661 PWs) bands (ev): -64.1314 -64.1314 -31.0743 -31.0743 -30.8032 -30.8032 -30.7091 -30.7091 5.5869 5.5869 15.8729 15.8729 22.3543 22.3543 25.1555 25.1555 28.2013 28.2013 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 0.0000 0.0000 k = 0.3333-0.2357 0.2041 ( 663 PWs) bands (ev): -64.1247 -64.1247 -31.0796 -31.0796 -30.8118 -30.8118 -30.7384 -30.7384 6.2532 6.2532 16.3740 16.3740 20.9768 20.9768 22.8577 22.8577 28.7301 28.7301 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 0.0000 0.0000 k = 0.3333-0.2357 0.3062 ( 671 PWs) bands (ev): -64.1157 -64.1157 -31.0907 -31.0907 -30.8216 -30.8216 -30.7761 -30.7761 7.3430 7.3430 17.0768 17.0768 19.8026 19.8026 20.6373 20.6373 25.6480 25.6480 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 0.0000 0.0000 k = 0.3333-0.2357 0.4082 ( 671 PWs) bands (ev): -64.1067 -64.1067 -31.1065 -31.1065 -30.8324 -30.8324 -30.8072 -30.8072 8.8261 8.8261 17.2594 17.2594 18.9342 18.9342 18.9570 18.9570 23.5232 23.5232 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 0.0000 0.0000 k = 0.3333-0.2357 0.5103 ( 664 PWs) bands (ev): -64.1001 -64.1001 -31.1208 -31.1208 -30.8489 -30.8489 -30.8182 -30.8182 10.6433 10.6433 15.3666 15.3666 18.4286 18.4286 18.9911 18.9911 22.6251 22.6251 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 0.0000 0.0000 k = 0.3333-0.2357-0.6124 ( 672 PWs) bands (ev): -64.0977 -64.0977 -31.1267 -31.1267 -30.8568 -30.8568 -30.8198 -30.8198 12.2351 12.2351 13.5954 13.5954 18.2558 18.2558 19.0926 19.0926 22.5166 22.5166 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 0.0000 0.0000 k = 0.3333-0.1473 0.0510 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.3333-0.1473 0.1531 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.3333-0.1473 0.2552 ( 659 PWs) bands (ev): -64.1251 -64.1251 -31.0729 -31.0729 -30.8053 -30.8053 -30.7474 -30.7474 6.0318 6.0318 17.7842 17.7842 19.9022 19.9022 22.9956 22.9956 27.5750 27.5750 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 0.0000 0.0000 k = 0.3333-0.1473 0.3572 ( 671 PWs) bands (ev): -64.1157 -64.1157 -31.0907 -31.0907 -30.8216 -30.8216 -30.7761 -30.7761 7.3430 7.3430 17.0768 17.0768 19.8026 19.8026 20.6373 20.6373 25.6480 25.6480 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 0.0000 0.0000 k = 0.3333-0.1473 0.4593 ( 671 PWs) bands (ev): -64.1076 -64.1076 -31.1088 -31.1088 -30.8418 -30.8418 -30.7915 -30.7915 9.0286 9.0286 15.6627 15.6627 18.0795 18.0795 20.9947 20.9947 24.6165 24.6165 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 0.0000 0.0000 k = 0.3333-0.1473 0.5613 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.3333-0.0589 0.1021 ( 662 PWs) bands (ev): -64.1396 -64.1396 -31.0471 -31.0471 -30.7777 -30.7777 -30.7028 -30.7028 4.4528 4.4528 18.8274 18.8274 20.7208 20.7208 26.3457 26.3457 29.0647 29.0647 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 0.0000 0.0000 k = 0.3333-0.0589 0.2041 ( 657 PWs) bands (ev): -64.1333 -64.1333 -31.0605 -31.0605 -30.7927 -30.7927 -30.7176 -30.7176 5.1363 5.1363 17.6747 17.6747 20.8640 20.8640 25.6405 25.6405 28.6554 28.6554 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 0.0000 0.0000 k = 0.3333-0.0589 0.3062 ( 663 PWs) bands (ev): -64.1247 -64.1247 -31.0796 -31.0796 -30.8118 -30.8118 -30.7384 -30.7384 6.2532 6.2532 16.3740 16.3740 20.9768 20.9768 22.8577 22.8577 28.7301 28.7301 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 0.0000 0.0000 k = 0.3333-0.0589 0.4082 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.3333-0.0589 0.5103 ( 673 PWs) bands (ev): -64.1100 -64.1100 -31.1117 -31.1117 -30.8530 -30.8530 -30.7661 -30.7661 9.6177 9.6177 13.8708 13.8708 16.5734 16.5734 24.1379 24.1379 26.8109 26.8109 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 0.0000 0.0000 k = 0.3333-0.0589 0.6124 ( 673 PWs) bands (ev): -64.1077 -64.1077 -31.1163 -31.1163 -30.8610 -30.8610 -30.7689 -30.7689 11.2659 11.2659 12.3532 12.3532 15.8962 15.8962 24.6402 24.6402 26.5298 26.5298 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 0.0000 0.0000 k = 0.3333-0.0589-0.0000 ( 659 PWs) bands (ev): -64.1418 -64.1418 -31.0424 -31.0424 -30.7716 -30.7716 -30.6976 -30.6976 4.2227 4.2227 19.1873 19.1873 21.0384 21.0384 25.1817 25.1817 31.5947 31.5947 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 0.0000 0.0000 k = 0.3333 0.0295 0.1531 ( 662 PWs) bands (ev): -64.1380 -64.1380 -31.0547 -31.0547 -30.7849 -30.7849 -30.6995 -30.6995 4.6820 4.6820 17.4444 17.4444 22.1786 22.1786 26.5772 26.5772 28.0185 28.0185 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 0.0000 0.0000 k = 0.3333 0.0295 0.2552 ( 661 PWs) bands (ev): -64.1314 -64.1314 -31.0743 -31.0743 -30.8032 -30.8032 -30.7091 -30.7091 5.5869 5.5869 15.8729 15.8729 22.3543 22.3543 25.1555 25.1555 28.2013 28.2013 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 0.0000 0.0000 k = 0.3333 0.0295 0.3572 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.3333 0.0295 0.4593 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k = 0.3333 0.0295 0.5613 ( 669 PWs) bands (ev): -64.1132 -64.1132 -31.1100 -31.1100 -30.8585 -30.8585 -30.7468 -30.7468 10.5171 10.5171 12.4671 12.4671 15.2664 15.2664 27.3033 27.3033 27.7689 27.7690 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 0.0000 0.0000 k = 0.3333 0.0295-0.0510 ( 659 PWs) bands (ev): -64.1418 -64.1418 -31.0424 -31.0424 -30.7716 -30.7716 -30.6976 -30.6976 4.2227 4.2227 19.1873 19.1873 21.0384 21.0384 25.1817 25.1817 31.5947 31.5947 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 0.0000 0.0000 k = 0.4167 0.1473 0.2552 ( 662 PWs) bands (ev): -64.1253 -64.1253 -31.1068 -31.1068 -30.8238 -30.8238 -30.7029 -30.7029 7.3358 7.3358 12.6566 12.6566 22.5412 22.5412 26.2247 26.2247 26.6317 26.6317 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 0.0000 0.0000 k = 0.4167 0.1473 0.3572 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.4593 ( 666 PWs) bands (ev): -64.1196 -64.1196 -31.1111 -31.1111 -30.8405 -30.8405 -30.7250 -30.7250 9.7022 9.7022 11.1231 11.1231 18.2397 18.2397 24.8050 24.8050 28.6162 28.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1473 0.5613 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2534 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 0.0000 0.0000 k = 0.4167 0.1473-0.1531 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.4167 0.1473-0.0510 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.4167 0.2357 0.3062 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.4082 ( 672 PWs) bands (ev): -64.1214 -64.1214 -31.1114 -31.1114 -30.8350 -30.8350 -30.7195 -30.7195 9.5080 9.5080 10.9228 10.9228 19.1247 19.1247 23.5123 23.5123 30.1819 30.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2357 0.5103 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.4167 0.2357 0.6124 ( 669 PWs) bands (ev): -64.1206 -64.1206 -31.0969 -31.0969 -30.8345 -30.8345 -30.7436 -30.7436 9.1991 9.1991 13.4732 13.4732 15.5213 15.5213 21.8177 21.8177 33.8206 33.8206 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 0.0000 0.0000 k = 0.4167 0.2357-0.2041 ( 664 PWs) bands (ev): -64.1231 -64.1231 -31.1064 -31.1064 -30.8275 -30.8275 -30.7137 -30.7137 7.5491 7.5491 12.8549 12.8549 21.7310 21.7310 24.6826 24.6826 27.8568 27.8568 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 0.0000 0.0000 k = 0.4167 0.2357-0.1021 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.4167 0.2357-0.0000 ( 663 PWs) bands (ev): -64.1239 -64.1239 -31.0867 -31.0867 -30.8209 -30.8209 -30.7312 -30.7312 6.6918 6.6918 15.9294 15.9294 18.3845 18.3845 26.1933 26.1933 28.0695 28.0695 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 0.0000 0.0000 k = 0.4167 0.3241 0.3572 ( 666 PWs) bands (ev): -64.1196 -64.1196 -31.1111 -31.1111 -30.8405 -30.8405 -30.7250 -30.7250 9.7022 9.7022 11.1231 11.1231 18.2397 18.2397 24.8050 24.8050 28.6162 28.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3241 0.4593 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.4167 0.3241 0.5613 ( 673 PWs) bands (ev): -64.1216 -64.1216 -31.0938 -31.0938 -30.8257 -30.8257 -30.7507 -30.7507 9.0012 9.0012 13.8441 13.8441 15.6977 15.6977 20.6671 20.6671 36.4886 36.4886 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 0.0000 0.0000 k = 0.4167 0.3241-0.2552 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.4167 0.3241-0.1531 ( 666 PWs) bands (ev): -64.1169 -64.1169 -31.1066 -31.1066 -30.8363 -30.8363 -30.7428 -30.7428 8.1840 8.1840 13.4329 13.4329 20.4072 20.4072 22.5232 22.5232 29.5718 29.5718 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 0.0000 0.0000 k = 0.4167 0.3241-0.0510 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.4167 0.4125 0.4082 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2534 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 0.0000 0.0000 k = 0.4167 0.4125 0.5103 ( 669 PWs) bands (ev): -64.1206 -64.1206 -31.0969 -31.0969 -30.8345 -30.8345 -30.7436 -30.7436 9.1991 9.1991 13.4732 13.4732 15.5213 15.5213 21.8177 21.8177 33.8206 33.8207 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 0.0000 0.0000 k = 0.4167 0.4125 0.6124 ( 673 PWs) bands (ev): -64.1216 -64.1216 -31.0938 -31.0938 -30.8257 -30.8257 -30.7507 -30.7507 9.0012 9.0012 13.8441 13.8441 15.6977 15.6977 20.6671 20.6671 36.4957 36.5212 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 0.0000 0.0000 k = 0.4167 0.4125 0.9186 ( 664 PWs) bands (ev): -64.1145 -64.1145 -31.1120 -31.1120 -30.8523 -30.8523 -30.7418 -30.7418 10.2864 10.2864 11.6737 11.6737 16.8437 16.8437 26.5174 26.5174 27.4744 27.4744 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 0.0000 0.0000 k = 0.4167 0.4125-0.2041 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.4167 0.4125-0.1021 ( 670 PWs) bands (ev): -64.1085 -64.1085 -31.1111 -31.1111 -30.8447 -30.8447 -30.7813 -30.7813 9.2245 9.2245 14.3274 14.3274 19.2643 19.2643 20.6063 20.6063 25.8172 25.8172 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 0.0000 0.0000 k = 0.4167 0.4125-0.0000 ( 671 PWs) bands (ev): -64.1076 -64.1076 -31.1088 -31.1088 -30.8418 -30.8418 -30.7915 -30.7915 9.0286 9.0286 15.6627 15.6627 18.0795 18.0795 20.9947 20.9947 24.6165 24.6165 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 0.0000 0.0000 k = 0.4167 0.5009 0.4593 ( 672 PWs) bands (ev): -64.1181 -64.1181 -31.1046 -31.1046 -30.8474 -30.8474 -30.7364 -30.7364 9.7579 9.7579 12.4038 12.4038 15.8802 15.8802 24.3498 24.3498 30.2534 30.2534 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 0.0000 0.0000 k = 0.4167 0.5009 0.5613 ( 671 PWs) bands (ev): -64.1208 -64.1208 -31.1020 -31.1020 -30.8352 -30.8352 -30.7353 -30.7353 9.3616 9.3616 12.1806 12.1806 17.0277 17.0277 22.2158 22.2158 32.5502 32.5502 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 0.0000 0.0000 k = 0.4167 0.5009 0.8675 ( 669 PWs) bands (ev): -64.1132 -64.1132 -31.1100 -31.1100 -30.8585 -30.8585 -30.7468 -30.7468 10.5171 10.5171 12.4671 12.4671 15.2664 15.2664 27.3033 27.3033 27.7689 27.7689 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 0.0000 0.0000 k = 0.4167 0.5009 0.9696 ( 673 PWs) bands (ev): -64.1077 -64.1077 -31.1163 -31.1163 -30.8610 -30.8610 -30.7689 -30.7689 11.2659 11.2659 12.3532 12.3532 15.8962 15.8962 24.6402 24.6402 26.5298 26.5298 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 0.0000 0.0000 k = 0.4167 0.5009-0.1531 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.4167 0.5009-0.0510 ( 664 PWs) bands (ev): -64.1001 -64.1001 -31.1208 -31.1208 -30.8489 -30.8489 -30.8182 -30.8182 10.6433 10.6433 15.3666 15.3666 18.4286 18.4286 18.9911 18.9911 22.6251 22.6251 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 0.0000 0.0000 k = 0.4167 0.5893 0.5103 ( 666 PWs) bands (ev): -64.1196 -64.1196 -31.1111 -31.1111 -30.8405 -30.8405 -30.7250 -30.7250 9.7022 9.7022 11.1231 11.1231 18.2397 18.2397 24.8050 24.8050 28.6162 28.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.6124 ( 672 PWs) bands (ev): -64.1214 -64.1214 -31.1114 -31.1114 -30.8350 -30.8350 -30.7195 -30.7195 9.5080 9.5080 10.9228 10.9228 19.1247 19.1247 23.5123 23.5123 30.1819 30.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5893 0.8165 ( 664 PWs) bands (ev): -64.1145 -64.1145 -31.1120 -31.1120 -30.8523 -30.8523 -30.7418 -30.7418 10.2864 10.2864 11.6737 11.6737 16.8437 16.8437 26.5174 26.5174 27.4744 27.4744 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 0.0000 0.0000 k = 0.4167 0.5893 0.9186 ( 673 PWs) bands (ev): -64.1077 -64.1077 -31.1163 -31.1163 -30.8610 -30.8610 -30.7689 -30.7689 11.2659 11.2659 12.3532 12.3532 15.8962 15.8962 24.6402 24.6402 26.5298 26.5298 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 0.0000 0.0000 k = 0.4167 0.5893 1.0206 ( 667 PWs) bands (ev): -64.1008 -64.1008 -31.1232 -31.1232 -30.8621 -30.8621 -30.8004 -30.8004 12.6355 12.6355 12.6506 12.6506 15.9951 15.9951 22.9140 22.9140 22.9252 22.9252 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 0.0000 0.0000 k = 0.4167 0.5893-0.1021 ( 666 PWs) bands (ev): -64.0958 -64.0958 -31.1290 -31.1290 -30.8574 -30.8574 -30.8279 -30.8279 12.4868 12.4868 14.3840 14.3840 17.0668 17.0668 19.8256 19.8256 21.3265 21.3265 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 0.0000 0.0000 k = 0.4167 0.5893-0.0000 ( 670 PWs) bands (ev): -64.0939 -64.0939 -31.1313 -31.1313 -30.8511 -30.8511 -30.8425 -30.8425 12.3797 12.3797 15.8323 15.8323 17.9111 17.9111 17.9372 17.9372 20.3725 20.3725 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 0.0000 0.0000 k = 0.4167-0.3830-0.0510 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3830 0.1531 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.4167-0.3830 0.2552 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.4167-0.3830 0.3572 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.4167-0.3830 0.4593 ( 666 PWs) bands (ev): -64.0958 -64.0958 -31.1290 -31.1290 -30.8574 -30.8574 -30.8279 -30.8279 12.4868 12.4868 14.3840 14.3840 17.0668 17.0668 19.8256 19.8256 21.3265 21.3265 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 0.0000 0.0000 k = 0.4167-0.3830-0.6634 ( 682 PWs) bands (ev): -64.0917 -64.0917 -31.1358 -31.1358 -30.8565 -30.8565 -30.8463 -30.8463 13.9564 13.9564 14.7684 14.7684 17.7553 17.7553 18.0562 18.0562 19.4420 19.4420 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 0.0000 0.0000 k = 0.4167-0.2946 0.0000 ( 662 PWs) bands (ev): -64.1253 -64.1253 -31.1068 -31.1068 -30.8238 -30.8238 -30.7029 -30.7029 7.3358 7.3358 12.6566 12.6566 22.5412 22.5412 26.2247 26.2247 26.6317 26.6317 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 0.0000 0.0000 k = 0.4167-0.2946 0.1021 ( 664 PWs) bands (ev): -64.1231 -64.1231 -31.1064 -31.1064 -30.8275 -30.8275 -30.7137 -30.7137 7.5491 7.5491 12.8549 12.8549 21.7310 21.7310 24.6826 24.6826 27.8568 27.8568 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 0.0000 0.0000 k = 0.4167-0.2946 0.2041 ( 666 PWs) bands (ev): -64.1169 -64.1169 -31.1066 -31.1066 -30.8363 -30.8363 -30.7428 -30.7428 8.1840 8.1840 13.4329 13.4329 20.4072 20.4072 22.5232 22.5232 29.5718 29.5718 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 0.0000 0.0000 k = 0.4167-0.2946 0.3062 ( 670 PWs) bands (ev): -64.1085 -64.1085 -31.1111 -31.1111 -30.8447 -30.8447 -30.7813 -30.7813 9.2245 9.2245 14.3274 14.3274 19.2643 19.2643 20.6063 20.6063 25.8172 25.8172 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 0.0000 0.0000 k = 0.4167-0.2946 0.4082 ( 664 PWs) bands (ev): -64.1001 -64.1001 -31.1208 -31.1208 -30.8489 -30.8489 -30.8182 -30.8182 10.6433 10.6433 15.3666 15.3666 18.4286 18.4286 18.9911 18.9911 22.6251 22.6251 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 0.0000 0.0000 k = 0.4167-0.2946 0.5103 ( 670 PWs) bands (ev): -64.0939 -64.0939 -31.1313 -31.1313 -30.8511 -30.8511 -30.8425 -30.8425 12.3797 12.3797 15.8323 15.8323 17.9111 17.9111 17.9372 17.9372 20.3725 20.3725 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 0.0000 0.0000 k = 0.4167-0.2946-0.6124 ( 682 PWs) bands (ev): -64.0917 -64.0917 -31.1358 -31.1358 -30.8565 -30.8565 -30.8463 -30.8463 13.9564 13.9564 14.7684 14.7684 17.7553 17.7553 18.0562 18.0562 19.4420 19.4420 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 0.0000 0.0000 k = 0.4167-0.2062 0.0510 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.4167-0.2062 0.1531 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.4167-0.2062 0.2552 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.4167-0.2062 0.3572 ( 671 PWs) bands (ev): -64.1076 -64.1076 -31.1088 -31.1088 -30.8418 -30.8418 -30.7915 -30.7915 9.0286 9.0286 15.6627 15.6627 18.0795 18.0795 20.9947 20.9947 24.6165 24.6165 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 0.0000 0.0000 k = 0.4167-0.2062 0.4593 ( 664 PWs) bands (ev): -64.1001 -64.1001 -31.1208 -31.1208 -30.8489 -30.8489 -30.8182 -30.8182 10.6433 10.6433 15.3666 15.3666 18.4286 18.4286 18.9911 18.9911 22.6251 22.6251 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 0.0000 0.0000 k = 0.4167-0.2062 0.5613 ( 666 PWs) bands (ev): -64.0958 -64.0958 -31.1290 -31.1290 -30.8574 -30.8574 -30.8279 -30.8279 12.4868 12.4868 14.3840 14.3840 17.0668 17.0668 19.8256 19.8256 21.3265 21.3265 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 0.0000 0.0000 k = 0.4167-0.1179 0.1021 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.4167-0.1179 0.2041 ( 663 PWs) bands (ev): -64.1239 -64.1239 -31.0867 -31.0867 -30.8209 -30.8209 -30.7312 -30.7312 6.6918 6.6918 15.9294 15.9294 18.3845 18.3845 26.1933 26.1933 28.0695 28.0695 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 0.0000 0.0000 k = 0.4167-0.1179 0.3062 ( 665 PWs) bands (ev): -64.1162 -64.1162 -31.0985 -31.0985 -30.8334 -30.8334 -30.7563 -30.7563 7.7691 7.7691 15.2003 15.2003 18.6835 18.6835 23.1468 23.1468 27.5622 27.5622 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 0.0000 0.0000 k = 0.4167-0.1179 0.4082 ( 670 PWs) bands (ev): -64.1085 -64.1085 -31.1111 -31.1111 -30.8447 -30.8447 -30.7813 -30.7813 9.2245 9.2245 14.3274 14.3274 19.2643 19.2643 20.6063 20.6063 25.8172 25.8172 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 0.0000 0.0000 k = 0.4167-0.1179 0.5103 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k = 0.4167-0.1179 0.6124 ( 667 PWs) bands (ev): -64.1008 -64.1008 -31.1232 -31.1232 -30.8621 -30.8621 -30.8004 -30.8004 12.6355 12.6355 12.6506 12.6506 15.9951 15.9951 22.9140 22.9140 22.9252 22.9252 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 0.0000 0.0000 k = 0.4167-0.1179-0.0000 ( 661 PWs) bands (ev): -64.1316 -64.1316 -31.0767 -31.0767 -30.8031 -30.8031 -30.7091 -30.7091 5.8100 5.8100 15.9528 15.9528 19.9744 19.9744 24.2725 24.2725 30.8592 30.8593 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 0.0000 0.0000 k = 0.4167-0.0295 0.1531 ( 660 PWs) bands (ev): -64.1296 -64.1296 -31.0791 -31.0791 -30.8086 -30.8086 -30.7146 -30.7146 6.0321 6.0321 16.0208 16.0208 19.2133 19.2133 25.5230 25.5230 28.9660 28.9660 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 0.0000 0.0000 k = 0.4167-0.0295 0.2552 ( 667 PWs) bands (ev): -64.1237 -64.1237 -31.0933 -31.0933 -30.8230 -30.8230 -30.7249 -30.7249 6.9090 6.9090 14.5995 14.5995 19.9744 19.9744 25.2827 25.2827 28.1502 28.1502 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 0.0000 0.0000 k = 0.4167-0.0295 0.3572 ( 666 PWs) bands (ev): -64.1169 -64.1169 -31.1066 -31.1066 -30.8363 -30.8363 -30.7428 -30.7428 8.1840 8.1840 13.4329 13.4329 20.4072 20.4072 22.5232 22.5232 29.5718 29.5718 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 0.0000 0.0000 k = 0.4167-0.0295 0.4593 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k = 0.4167-0.0295 0.5613 ( 673 PWs) bands (ev): -64.1077 -64.1077 -31.1163 -31.1163 -30.8610 -30.8610 -30.7689 -30.7689 11.2659 11.2659 12.3532 12.3532 15.8962 15.8962 24.6402 24.6402 26.5298 26.5298 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 0.0000 0.0000 k = 0.4167-0.0295-0.0510 ( 656 PWs) bands (ev): -64.1329 -64.1329 -31.0703 -31.0703 -30.7968 -30.7968 -30.7126 -30.7126 5.5866 5.5866 17.3595 17.3595 18.6647 18.6647 23.6626 23.6626 32.5700 32.5701 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 0.0000 0.0000 k = 0.4167 0.0589 0.2041 ( 663 PWs) bands (ev): -64.1280 -64.1280 -31.0917 -31.0917 -30.8154 -30.8154 -30.7066 -30.7066 6.4731 6.4731 14.2519 14.2519 21.3158 21.3158 26.0171 26.0171 27.3892 27.3892 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 0.0000 0.0000 k = 0.4167 0.0589 0.3062 ( 664 PWs) bands (ev): -64.1231 -64.1231 -31.1064 -31.1064 -30.8275 -30.8275 -30.7137 -30.7137 7.5491 7.5491 12.8549 12.8549 21.7310 21.7310 24.6826 24.6826 27.8568 27.8568 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 0.0000 0.0000 k = 0.4167 0.0589 0.4082 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k = 0.4167 0.0589 0.5103 ( 664 PWs) bands (ev): -64.1145 -64.1145 -31.1120 -31.1120 -30.8523 -30.8523 -30.7418 -30.7418 10.2864 10.2864 11.6737 11.6737 16.8437 16.8437 26.5174 26.5174 27.4744 27.4744 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 0.0000 0.0000 k = 0.4167 0.0589 0.6124 ( 669 PWs) bands (ev): -64.1132 -64.1132 -31.1100 -31.1100 -30.8585 -30.8585 -30.7468 -30.7468 10.5171 10.5171 12.4671 12.4671 15.2664 15.2664 27.3033 27.3033 27.7689 27.7689 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 0.0000 0.0000 k = 0.4167 0.0589-0.1021 ( 661 PWs) bands (ev): -64.1316 -64.1316 -31.0767 -31.0767 -30.8031 -30.8031 -30.7091 -30.7091 5.8100 5.8100 15.9528 15.9528 19.9744 19.9744 24.2725 24.2725 30.8592 30.8593 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 0.0000 0.0000 k = 0.4167 0.0589-0.0000 ( 656 PWs) bands (ev): -64.1329 -64.1329 -31.0703 -31.0703 -30.7968 -30.7968 -30.7126 -30.7126 5.5866 5.5866 17.3595 17.3595 18.6647 18.6647 23.6626 23.6626 32.5700 32.5701 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 0.0000 0.0000 k =-0.5000-0.1768-0.3062 ( 678 PWs) bands (ev): -64.1223 -64.1223 -31.1200 -31.1200 -30.8322 -30.8322 -30.7047 -30.7047 9.1209 9.1209 10.5183 10.5183 22.3103 22.3103 26.0566 26.0566 26.5305 26.5305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.2041 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.1021 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k =-0.5000-0.1768 0.0000 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.0965 -31.0965 -30.8317 -30.8317 -30.7286 -30.7286 7.7643 7.7643 14.4918 14.4918 16.8712 16.8712 24.7501 24.7501 29.8345 29.8345 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 0.0000 0.0000 k =-0.5000-0.0884-0.2552 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.1531 ( 660 PWs) bands (ev): -64.1241 -64.1241 -31.1020 -31.1020 -30.8263 -30.8263 -30.7168 -30.7168 7.7596 7.7596 13.0045 13.0045 19.3371 19.3371 23.7060 23.7060 30.3550 30.3550 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 0.0000 0.0000 k =-0.5000-0.0884-0.0510 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k =-0.5000-0.0884-0.8675 ( 666 PWs) bands (ev): -64.1200 -64.1200 -31.1187 -31.1187 -30.8359 -30.8359 -30.7153 -30.7153 9.3141 9.3141 10.7406 10.7406 21.5213 21.5213 24.5150 24.5150 27.7399 27.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0884-0.7655 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k =-0.5000-0.0884-0.6634 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k =-0.5000 0.0000-0.2041 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k =-0.5000 0.0000-0.1021 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 673 PWs) bands (ev): -64.1264 -64.1264 -31.0869 -31.0869 -30.8131 -30.8131 -30.7323 -30.7323 7.1236 7.1236 16.3127 16.3127 16.3242 16.3242 21.7448 21.7448 35.6734 35.6734 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 0.0000 0.0000 k =-0.5000 0.0000 0.3062 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k =-0.5000 0.0000-0.8165 ( 656 PWs) bands (ev): -64.1140 -64.1140 -31.1169 -31.1169 -30.8447 -30.8447 -30.7442 -30.7442 9.8950 9.8950 11.3856 11.3856 20.2165 20.2165 22.3825 22.3825 30.1656 30.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.7144 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k =-0.5000 0.0000-0.6124 ( 673 PWs) bands (ev): -64.1100 -64.1100 -31.1117 -31.1117 -30.8530 -30.8530 -30.7661 -30.7661 9.6177 9.6177 13.8708 13.8708 16.5734 16.5734 24.1379 24.1379 26.8109 26.8109 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 0.0000 0.0000 k =-0.5000 0.0884-0.1531 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.0965 -31.0965 -30.8317 -30.8317 -30.7286 -30.7286 7.7643 7.7643 14.4918 14.4918 16.8712 16.8712 24.7501 24.7501 29.8345 29.8345 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 0.0000 0.0000 k =-0.5000 0.0884-0.0510 ( 667 PWs) bands (ev): -64.1253 -64.1253 -31.0915 -31.0915 -30.8201 -30.8201 -30.7271 -30.7271 7.3383 7.3383 14.7556 14.7556 17.5039 17.5039 22.6941 22.6941 32.6719 32.6719 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 0.0000 0.0000 k =-0.5000 0.0884 0.2552 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k =-0.5000 0.0884 0.3572 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k =-0.5000 0.0884-0.7655 ( 662 PWs) bands (ev): -64.1058 -64.1058 -31.1191 -31.1191 -30.8531 -30.8531 -30.7826 -30.7826 10.8682 10.8682 12.3829 12.3829 19.0850 19.0850 20.5397 20.5397 26.1185 26.1185 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 0.0000 0.0000 k =-0.5000 0.0884-0.6634 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k =-0.5000 0.1768-0.1021 ( 666 PWs) bands (ev): -64.1223 -64.1223 -31.1026 -31.1026 -30.8318 -30.8318 -30.7223 -30.7223 7.9706 7.9706 13.1705 13.1705 18.4742 18.4742 24.9893 24.9893 28.7236 28.7236 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 0.0000 0.0000 k =-0.5000 0.1768 0.0000 ( 660 PWs) bands (ev): -64.1241 -64.1241 -31.1020 -31.1020 -30.8263 -30.8263 -30.7168 -30.7168 7.7596 7.7596 13.0045 13.0045 19.3371 19.3371 23.7060 23.7060 30.3550 30.3550 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 0.0000 0.0000 k =-0.5000 0.1768 0.2041 ( 666 PWs) bands (ev): -64.1171 -64.1171 -31.1054 -31.1054 -30.8436 -30.8436 -30.7393 -30.7393 8.5976 8.5976 13.5898 13.5898 17.1694 17.1694 26.4815 26.4815 27.6261 27.6261 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 0.0000 0.0000 k =-0.5000 0.1768 0.3062 ( 673 PWs) bands (ev): -64.1100 -64.1100 -31.1117 -31.1117 -30.8530 -30.8530 -30.7661 -30.7661 9.6177 9.6177 13.8708 13.8708 16.5734 16.5734 24.1379 24.1379 26.8109 26.8109 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 0.0000 0.0000 k =-0.5000 0.1768 0.4082 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k =-0.5000 0.1768-0.7144 ( 672 PWs) bands (ev): -64.0977 -64.0977 -31.1267 -31.1267 -30.8568 -30.8568 -30.8198 -30.8198 12.2351 12.2351 13.5954 13.5954 18.2558 18.2558 19.0926 19.0926 22.5166 22.5166 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 0.0000 0.0000 k =-0.5000 0.1768-0.6124 ( 666 PWs) bands (ev): -64.0958 -64.0958 -31.1290 -31.1290 -30.8574 -30.8574 -30.8279 -30.8279 12.4868 12.4868 14.3840 14.3840 17.0668 17.0668 19.8256 19.8256 21.3265 21.3265 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 0.0000 0.0000 k =-0.5000 0.2652-0.0510 ( 665 PWs) bands (ev): -64.1222 -64.1222 -31.1143 -31.1143 -30.8320 -30.8320 -30.7103 -30.7103 8.5550 8.5550 11.4745 11.4745 20.8835 20.8835 25.7159 25.7159 27.0631 27.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2652 0.1531 ( 667 PWs) bands (ev): -64.1181 -64.1181 -31.1132 -31.1132 -30.8398 -30.8398 -30.7285 -30.7285 8.9632 8.9632 11.8788 11.8788 19.5416 19.5416 25.0297 25.0297 27.8725 27.8725 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 0.0000 0.0000 k =-0.5000 0.2652 0.2552 ( 669 PWs) bands (ev): -64.1111 -64.1111 -31.1142 -31.1142 -30.8499 -30.8499 -30.7600 -30.7600 9.7721 9.7721 12.6386 12.6386 18.1812 18.1812 23.1121 23.1121 28.0790 28.0790 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 0.0000 0.0000 k =-0.5000 0.2652 0.3572 ( 667 PWs) bands (ev): -64.1029 -64.1029 -31.1201 -31.1201 -30.8563 -30.8563 -30.7963 -30.7963 10.9643 10.9643 13.6053 13.6053 17.2297 17.2297 21.4424 21.4424 24.3608 24.3608 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 0.0000 0.0000 k =-0.5000 0.2652 0.4593 ( 666 PWs) bands (ev): -64.0958 -64.0958 -31.1290 -31.1290 -30.8574 -30.8574 -30.8279 -30.8279 12.4868 12.4868 14.3840 14.3840 17.0668 17.0668 19.8256 19.8256 21.3265 21.3265 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 0.0000 0.0000 k =-0.5000 0.2652-0.6634 ( 682 PWs) bands (ev): -64.0917 -64.0917 -31.1358 -31.1358 -30.8565 -30.8565 -30.8463 -30.8463 13.9564 13.9564 14.7684 14.7684 17.7553 17.7553 18.0562 18.0562 19.4420 19.4420 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 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 678 PWs) bands (ev): -64.1223 -64.1223 -31.1200 -31.1200 -30.8322 -30.8322 -30.7047 -30.7047 9.1209 9.1209 10.5183 10.5183 22.3103 22.3103 26.0566 26.0566 26.5305 26.5305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.5103 ( 666 PWs) bands (ev): -64.1200 -64.1200 -31.1187 -31.1187 -30.8359 -30.8359 -30.7153 -30.7153 9.3141 9.3141 10.7406 10.7406 21.5213 21.5213 24.5150 24.5150 27.7399 27.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.4082 ( 656 PWs) bands (ev): -64.1140 -64.1140 -31.1169 -31.1169 -30.8447 -30.8447 -30.7442 -30.7442 9.8950 9.8950 11.3856 11.3856 20.2165 20.2165 22.3825 22.3825 30.1656 30.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 662 PWs) bands (ev): -64.1058 -64.1058 -31.1191 -31.1191 -30.8531 -30.8531 -30.7826 -30.7826 10.8682 10.8682 12.3829 12.3829 19.0850 19.0850 20.5397 20.5397 26.1185 26.1185 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 0.0000 0.0000 k =-0.5000-0.7071-0.2041 ( 672 PWs) bands (ev): -64.0977 -64.0977 -31.1267 -31.1267 -30.8568 -30.8568 -30.8198 -30.8198 12.2351 12.2351 13.5954 13.5954 18.2558 18.2558 19.0926 19.0926 22.5166 22.5166 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 0.0000 0.0000 k =-0.5000-0.7071-0.1021 ( 682 PWs) bands (ev): -64.0917 -64.0917 -31.1358 -31.1358 -30.8565 -30.8565 -30.8463 -30.8463 13.9564 13.9564 14.7684 14.7684 17.7553 17.7553 18.0562 18.0562 19.4420 19.4420 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 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 682 PWs) bands (ev): -64.0895 -64.0895 -31.1398 -31.1398 -30.8557 -30.8557 -30.8557 -30.8557 15.3564 15.3564 15.3564 15.3564 17.5614 17.5614 17.6025 17.6025 17.6025 17.6025 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 0.0000 0.0000 the Fermi energy is 11.4447 ev ! total energy = -126.62338117 Ry Harris-Foulkes estimate = -126.62338117 Ry estimated scf accuracy < 4.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -87.96872555 Ry hartree contribution = 44.35231329 Ry xc contribution = -17.79192244 Ry ewald contribution = -65.21502014 Ry smearing contrib. (-TS) = -0.00002633 Ry convergence has been achieved in 6 iterations Writing output data file Mg.save init_run : 1.70s CPU 1.87s WALL ( 1 calls) electrons : 42.02s CPU 44.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.69s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 38.03s CPU 40.35s WALL ( 7 calls) sum_band : 3.97s CPU 4.09s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 7140 calls) cegterg : 37.57s CPU 39.09s WALL ( 3332 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.22s WALL ( 3332 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 18.36s CPU 19.53s WALL ( 11899 calls) s_psi : 0.11s CPU 0.14s WALL ( 11899 calls) g_psi : 0.04s CPU 0.02s WALL ( 8091 calls) cdiaghg : 17.60s CPU 17.67s WALL ( 10947 calls) cegterg:over : 0.83s CPU 0.92s WALL ( 8091 calls) cegterg:upda : 0.64s CPU 0.73s WALL ( 8091 calls) cegterg:last : 0.32s CPU 0.36s WALL ( 3338 calls) cdiaghg:chol : 1.02s CPU 1.04s WALL ( 10947 calls) cdiaghg:inve : 0.24s CPU 0.24s WALL ( 10947 calls) cdiaghg:para : 1.39s CPU 1.37s WALL ( 21894 calls) Called by h_psi: h_psi:vloc : 17.68s CPU 18.82s WALL ( 11899 calls) h_psi:vnl : 0.65s CPU 0.68s WALL ( 11899 calls) add_vuspsi : 0.16s CPU 0.19s WALL ( 11899 calls) General routines calbec : 0.62s CPU 0.60s WALL ( 15231 calls) fft : 0.02s CPU 0.01s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 20.09s CPU 21.27s WALL ( 744420 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 12.63s CPU 13.29s WALL ( 744687 calls) PWSCF : 48.58s CPU 59.16s WALL This run was terminated on: 20:43:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=